References are listed at the end of this table.

SMILES	Database number	M. Wt.	Formula	IUPAC chemical name	Number of atoms	Non-H atoms	InChI Code	InChI Key	BP	BP basis	MP	MP Basis	Produced by life	Ref for Life	C	H	As	B	Br	Cl	F	Ge	I	N	O	P	S	Se	Si	DG (298K)	DG (300K)	DG (400K)	DG (500K)	DG (600K)	DG (700K)	DG (800K)	DG (900K)	DG (1000K)	DG (1100K)	DG (1200K)	DG (1300K)	DG (1400K)	DG (1500K)
[H][H]	1	2.016	H2	dihydrogen	2	0	InChI=1S/H2/h1H	InChIKey=UFHFLCQGNIYNRP-UHFFFAOYSA-N	-252.77	Exp	-259.2	Exp	Y	(Nandi and Sengupta 1998)	0	2	0	0	0	0	0	0	0	0	0	0	0	0	0	-0.058	-0.058	-0.057	-0.061	-0.058	-0.048	-0.035	-0.016	0.009	0.041	0.091	0.153	0.226	0.306
C	2	16.043	CH4	methane	5	1	InChI=1S/CH4/h1H4	InChIKey=VNWKTOKETHGBQD-UHFFFAOYSA-N	-161.5	Exp	-182.56	Exp	Y	(Irwin et al. 2012, ExPaSy 2015)	1	4	0	0	0	0	0	0	0	0	0	0	0	0	0	-50.697	-50.538	-42.07	-32.89	-23.215	-13.184	-2.917	7.512	18.058	28.671	39.327	50.013	60.7	71.395
N	3	17.031	H3N	ammonia	4	1	InChI=1S/H3N/h1H3	InChIKey=QGZKDVFQNNGYKY-UHFFFAOYSA-N	-33.35	Exp	-77.7	Exp	Y	(Irwin et al. 2012, ExPaSy 2015)	0	3	0	0	0	0	0	0	0	1	0	0	0	0	0	-16.395	-16.195	-5.943	4.84	15.985	27.379	38.935	50.604	62.338	74.112	85.905	97.704	109.499	121.277
O	4	18.015	H2O	water	3	1	InChI=1S/H2O/h1H2	InChIKey=XLYOFNOQVPJJNP-UHFFFAOYSA-N	101.42	Exp	3.81	Exp	Y		0	2	0	0	0	0	0	0	0	0	1	0	0	0	0	-244.804	-244.824	-245.678	-246.291	-246.728	-247.034	-247.248	-247.388	-247.482	-247.536	-247.563	-247.579	-247.581	-247.571
C#C	6	26.038	C2H2	ethyne	4	2	InChI=1S/C2H2/c1-2/h1-2H	InChIKey=HSFWRNGVRCDJHI-UHFFFAOYSA-N	-84.7	Exp	-80.7	Exp	Y	(Belay and Daniels 1987)	2	2	0	0	0	0	0	0	0	0	0	0	0	0	0	209.53	209.412	203.595	198.019	192.64	187.424	182.344	177.374	172.499	167.697	162.956	158.265	153.618	149.011
C#N	7	27.026	CHN	hydrogen cyanide	3	2	InChI=1S/CHN/c1-2/h1H	InChIKey=LELOWRISYMNNSU-UHFFFAOYSA-N	25.6	Exp	-13.4	Exp	Y	(Irwin et al. 2012, Graham 2013, DNP 2017)	1	1	0	0	0	0	0	0	0	1	0	0	0	0	0	122.174	122.101	118.686	115.403	112.234	109.151	106.147	103.199	100.303	97.445	94.616	91.816	89.045	86.289
N#N	9	28.014	N2	dinitrogen	2	2	InChI=1S/N2/c1-2	InChIKey=IJGRMHOSHXDMSA-UHFFFAOYSA-N	-195.79	Exp	-210.01	Exp	Y		0	0	0	0	0	0	0	0	0	2	0	0	0	0	0	0.003	0.002	0.006	0.005	0.013	0.026	0.042	0.068	0.097	0.135	0.168	0.216	0.27	0.317
C=C	10	28.054	C2H4	ethene	6	2	InChI=1S/C2H4/c1-2/h1-2H2	InChIKey=VGGSQFUCUMXWEO-UHFFFAOYSA-N	-103.7	Exp	-169	Exp	Y	(Belay and Daniels 1987, Belay and Daniels 1987)	2	4	0	0	0	0	0	0	0	0	0	0	0	0	0	67.962	68.067	73.845	80.388	87.47	94.923	102.645	110.552	118.58	126.706	134.882	143.098	151.334	159.587
C=O	11	30.026	CH2O	formaldehyde	4	2	InChI=1S/CH2O/c1-2/h1H2	InChIKey=WSFSSNUMVMOOMR-UHFFFAOYSA-N	-19.5	Exp	-92	Exp	Y	(Irwin et al. 2012, Graham 2013)	1	2	0	0	0	0	0	0	0	0	1	0	0	0	0	-105.368	-105.328	-103.076	-100.422	-97.468	-94.297	-90.969	-87.52	-83.989	-80.395	-76.75	-73.068	-69.366	-65.638
CC	12	30.07	C2H6	ethane	8	2	InChI=1S/C2H6/c1-2/h1-2H3	InChIKey=OTMSDBZUPAUEDD-UHFFFAOYSA-N	-88.6	Exp	-182.79	Exp	Y	(Belay and Daniels 1987, Belay and Daniels 1987, DNP 2017)	2	6	0	0	0	0	0	0	0	0	0	0	0	0	0	-32.54	-32.191	-14.086	5.182	25.214	45.75	66.598	87.652	108.82	130.032	151.262	172.475	193.668	214.803
[N]=O	13	31.014	NO	nitric oxide	2	2	InChI=1S/NO/c1-2	InChIKey=MWUXSHHQAYIFBG-UHFFFAOYSA-N	-164	Exp	-152	Exp	Y	(Fukuto et al. 2012)	0	0	0	0	0	0	0	0	0	1	1	0	0	0	0	86.6	86.575	85.341	84.111	82.892	81.682	80.484	79.288	78.106	76.927	75.748	74.576	73.41	72.248
NC	14	31.058	CH5N	methanamine	7	2	InChI=1S/CH5N/c1-2/h2H2,1H3	InChIKey=BAVYZALUXZFZLV-UHFFFAOYSA-N	-6.3	Exp	-93.4	Exp	Y	(Herrmann and Jüttner 1977, Irwin et al. 2012, DNP 2017)	1	5	0	0	0	0	0	0	0	1	0	0	0	0	0	33.318	33.688	52.863	73.059	93.911	115.178	136.693	158.359	180.092	201.851	223.587	245.298	266.951	288.552
O=O	15	31.998	O2	dioxygen	2	2	InChI=1S/O2/c1-2	InChIKey=MYMOFIZGZYHOMD-UHFFFAOYSA-N	-182.96	Exp	-218.4	Exp	Y	(Fukuto et al. 2012)	0	0	0	0	0	0	0	0	0	0	2	0	0	0	0	-0.001	-0.001	-0.002	0.004	0.011	0.021	0.039	0.059	0.081	0.108	0.138	0.172	0.212	0.248
OC	16	32.042	CH4O	methanol	6	2	InChI=1S/CH4O/c1-2/h2H,1H3	InChIKey=OKKJLVBELUTLKV-UHFFFAOYSA-N	64.7	Exp	-97.6	Exp	Y	(O'Toole 1997)	1	4	0	0	0	0	0	0	0	0	1	0	0	0	0	-163.132	-162.87	-149.421	-135.219	-120.536	-105.543	-90.356	-75.053	-59.691	-44.306	-28.921	-13.551	1.789	17.088
NN	17	32.046	H4N2	hydrazine	6	2	InChI=1S/H4N2/c1-2/h1-2H2	InChIKey=OAKJQQAXSVQMHS-UHFFFAOYSA-N	113.5	Exp	2	Exp	Y	(Blair and Sperry 2013)	0	4	0	0	0	0	0	0	0	2	0	0	0	0	0	160.438	160.868	182.957	205.97	229.569	253.52	277.681	301.951	326.265	350.576	374.855	399.083	423.256	447.351
NO	18	33.03	H3NO	hydroxylamine	5	2	InChI=1S/H3NO/c1-2/h2H,1H2	InChIKey=AVXURJPOCDRRFD-UHFFFAOYSA-N	77	Exp	33	Exp	Y	(Schalk et al. 2000, Jetten et al. 2001)	0	3	0	0	0	0	0	0	0	1	1	0	0	0	0	2.43	2.739	18.637	35.172	52.099	69.263	86.568	103.937	121.336	138.728	156.099	173.438	190.732	207.971
P	19	33.9978	H3P	phosphane	4	1	InChI=1S/H3P/h1H3	InChIKey=XYFCBTPGUUZFHI-UHFFFAOYSA-N	280	Exp	44.1	Exp	Y	(Ding et al. 2005)	0	3	0	0	0	0	0	0	0	0	0	1	0	0	0	13.473	13.526	16.887	21.035	25.703	30.719	35.98	41.412	46.959	52.588	59.354	70.29	81.489	92.511
OO	20	34.014	H2O2	hydrogen peroxide	4	2	InChI=1S/H2O2/c1-2/h1-2H	InChIKey=MHAJPDPJQMAIIY-UHFFFAOYSA-N	152	Exp	-0.43	Exp	Y	(Fukuto et al. 2012)	0	2	0	0	0	0	0	0	0	0	2	0	0	0	0	-105.209	-105.003	-94.482	-83.63	-72.571	-61.385	-50.124	-38.82	-27.502	-16.182	-4.865	6.429	17.707	28.955
C(F)	21	34.0334	CH3F	fluoromethane	5	2	InChI=1S/CH3F/c1-2/h1H3	InChIKey=NBVXSUQYWXRMNV-UHFFFAOYSA-N	-78.4	Exp	-141.8	Exp	N		1	3	0	0	0	0	1	0	0	0	0	0	0	0	0	-214.38	-214.22	-205.759	-196.604	-186.969	-177.018	-166.845	-156.531	-146.114	-135.639	-125.131	-114.6	-104.063	-93.524
S	22	34.076	H2S	hydrogen sulfide	4	2	InChI=1S/H2S/h1H2	InChIKey=RWSOTUBLDIXVET-UHFFFAOYSA-N	-60.33	Exp	-85.49	Exp	Y	(Swiegers and Pretorius 2005, Irwin et al. 2012)	0	2	0	0	0	0	1	0	0	0	0	0	1	0	0	-3.117	-2.998	3.45	11.403	20.311	29.919	40.086	51.793	68.768	85.951	103.33	120.872	138.567	156.402
C1=CC1	27	40.065	C3H4	cyclopropene	7	3	InChI=1S/C3H4/c1-2-3-1/h1-2H,3H2	InChIKey=OOXWYYGXTJLWHA-UHFFFAOYSA-N	8.51	Pred	-117.67	Pred	N		3	4	0	0	0	0	0	0	0	0	0	0	0	0	0	288.336	288.403	292.364	297.078	302.303	307.88	313.701	319.697	325.817	332.019	338.272	344.566	350.884	357.218
CC#C	28	40.065	C3H4	prop-1-yne	7	3	InChI=1S/C3H4/c1-3-2/h1H,2H3	InChIKey=MWWATHDPGQKSAR-UHFFFAOYSA-N	-23.2	Exp	-102.7	Exp	Y	(Fuentes et al. 1996)	3	4	0	0	0	0	0	0	0	0	0	0	0	0	0	193.904	193.963	197.273	201.236	205.666	210.434	215.439	220.623	225.937	231.334	236.79	242.288	247.816	253.366
C=C=C	29	40.065	C3H4	propa-1,2-diene	7	3	InChI=1S/C3H4/c1-3-2/h1-2H2	InChIKey=IYABWNGZIDDRAK-UHFFFAOYSA-N	-34.4	Exp	-136.2	Exp	Y	(de Lacy Costello et al. 2014)	3	4	0	0	0	0	0	0	0	0	0	0	0	0	0	200.433	200.503	204.206	208.448	213.058	217.936	223	228.2	233.497	238.856	244.256	249.676	255.116	260.564
C1=CN1	30	41.053	C2H3N	1H-azirine	6	3	InChI=1S/C2H3N/c1-2-3-1/h1-3H	InChIKey=ZHKJHQBOAJQXQR-UHFFFAOYSA-N	51.29	Pred	-58.3	Pred	N		2	3	0	0	0	0	0	0	0	1	0	0	0	0	0	354.964	355.081	361.363	368.252	375.524	383.057	390.757	398.563	406.446	414.371	422.315	430.275	438.233	446.181
N#CC	31	41.053	C2H3N	acetonitrile	6	3	InChI=1S/C2H3N/c1-2-3/h1H3	InChIKey=WEVYAHXRMPXWCK-UHFFFAOYSA-N	81.6	Exp	-43.8	Exp	Y	(Wheatley et al. 1997, de Lacy Costello et al. 2014)	2	3	0	0	0	0	0	0	0	1	0	0	0	0	0	90.007	90.13	96.473	103.375	110.651	118.186	125.903	133.742	141.658	149.628	157.624	165.644	173.673	181.691
C[N+]#[C-]	32	41.053	C2H3N	isocyanomethane	6	3	InChI=1S/C2H3N/c1-3-2/h1H3	InChIKey=ZRKSVHFXTRFQFL-UHFFFAOYSA-N	59.6	Exp	-45	Exp	Y	(Duque et al. 2001)	2	3	0	0	0	0	0	0	0	1	0	0	0	0	0	103.879	103.535	86.666	70.339	54.385	38.69	23.167	7.768	-7.558	-22.83	-38.084	-53.318	-68.545	-83.781
C1=CO1	35	42.037	C2H2O	oxirene	5	3	InChI=1S/C2H2O/c1-2-3-1/h1-2H	InChIKey=BJEYNNFDAPPGST-UHFFFAOYSA-N	15.84	Pred	-107.88	Pred	N		2	2	0	0	0	0	0	0	0	0	1	0	0	0	0	384.397	384.388	384.26	384.436	384.825	385.372	386.035	386.793	387.62	388.498	389.416	390.369	391.345	392.352
N#CN	36	42.041	CH2N2	cyanamide	5	3	InChI=1S/CH2N2/c2-1-3/h2H2	InChIKey=XZMCDFZZKTWFGF-UHFFFAOYSA-N	140	Exp	45.56	Exp	Y	(DNP 2017)	1	2	0	0	0	0	0	0	0	2	0	0	0	0	0	160.226	160.396	169.253	178.436	187.826	197.354	206.971	216.634	226.326	236.037	245.738	255.431	265.113	274.775
C(C1)(C1)	37	42.081	C3H6	cyclopropane	9	3	InChI=1S/C3H6/c1-2-3-1/h1-3H2	InChIKey=LVZWSLJZHVFIQJ-UHFFFAOYSA-N	-32.8	Exp	-127.4	Exp	Y	(de Lacy Costello et al. 2014)	3	6	0	0	0	0	0	0	0	0	0	0	0	0	0	102.379	102.722	120.599	139.734	159.67	180.124	200.911	221.9	243.017	264.187	285.38	306.566	327.733	348.858
CC=C	38	42.081	C3H6	prop-1-ene	9	3	InChI=1S/C3H6/c1-3-2/h3H,1H2,2H3	InChIKey=QQONPFPTGQHPMA-UHFFFAOYSA-N	-48	Exp	-185	Exp	Y	(Fuentes et al. 1996)	3	6	0	0	0	0	0	0	0	0	0	0	0	0	0	62.244	62.527	77.395	93.378	110.088	127.291	144.806	162.522	180.355	198.239	216.148	234.046	251.927	269.762
OC#N	39	43.025	CHNO	cyanic acid	4	3	InChI=1S/CHNO/c2-1-3/h3H	InChIKey=XLJMAIOERFSOGZ-UHFFFAOYSA-N	23	Exp	-86	Exp	Y	(Stratford et al. 1994)	1	1	0	0	0	0	0	0	0	1	1	0	0	0	0	-7.681	-7.632	-5.112	-2.445	0.327	3.178	6.083	9.036	12.025	15.035	18.065	21.116	24.173	27.241
N=[N+]=[N-]	40	43.029	HN3	hydrogen azide	4	3	InChI=1S/HN3/c1-3-2/h1H	InChIKey=JUINSXZKUKVTMD-UHFFFAOYSA-N	673.08	Pred	293.45	Pred	Y	(de Lacy Costello et al. 2014)	0	1	0	0	0	0	0	0	0	3	0	0	0	0	0	327.963	328.19	339.758	351.573	363.513	375.514	387.538	399.549	411.551	423.523	435.454	447.354	459.216	471.04
C1CN1	41	43.069	C2H5N	aziridine	8	3	InChI=1S/C2H5N/c1-2-3-1/h3H,1-2H2	InChIKey=NOWKCMXCCJGMRR-UHFFFAOYSA-N	56	Exp	-77.9	Exp	Y	(Ismail et al. 2009)	2	5	0	0	0	0	0	0	0	1	0	0	0	0	0	181.341	181.712	200.956	221.347	242.437	263.972	285.766	307.717	329.744	351.794	373.835	395.844	417.815	439.721
C=CN	42	43.069	C2H5N	ethenamine	8	3	InChI=1S/C2H5N/c1-2-3/h2H,1,3H2	InChIKey=UYMKPFRHYYNDTL-UHFFFAOYSA-N	138	Exp	-86.31	Pred	N		2	5	0	0	0	0	0	0	0	1	0	0	0	0	0	64.829	64.976	72.995	81.918	91.412	101.273	111.353	121.57	131.847	142.145	152.431	162.68	172.888	183.042
CN=C	43	43.069	C2H5N	N-methylmethanimine	8	3	InChI=1S/C2H5N/c1-3-2/h1H2,2H3	InChIKey=NYVSDPNXBIEFPW-UHFFFAOYSA-N	-5.97	Pred	-138.61	Pred	N		2	5	0	0	0	0	0	0	0	1	0	0	0	0	0	113.358	113.695	131.26	149.8	168.957	188.509	208.299	228.218	248.209	268.216	288.202	308.151	328.05	347.891
O=C=O	46	44.009	CO2	carbon dioxide	3	3	InChI=1S/CO2/c2-1-3	InChIKey=CURLTUGMZLYLDI-UHFFFAOYSA-N	-78.48	Exp	-56.5	Exp	Y	(Irwin et al. 2012, ExPaSy 2015)	1	0	0	0	0	0	0	0	0	0	2	0	0	0	0	-394.561	-394.57	-394.936	-395.32	-395.704	-396.067	-396.412	-396.733	-397.033	-397.314	-397.57	-397.81	-398.034	-398.232
C#C(F)	47	44.0284	C2HF	fluoroethyne	4	3	InChI=1S/C2HF/c1-2-3/h1H	InChIKey=IAWCIZWLKMTPLL-UHFFFAOYSA-N	-23.21	Pred	-120.26	Pred	N		2	1	0	0	0	0	1	0	0	0	0	0	0	0	0	104.598	104.493	99.185	93.951	88.799	83.728	78.737	73.819	68.964	64.168	59.416	54.712	50.04	45.403
O=CC	48	44.053	C2H4O	acetaldehyde	7	3	InChI=1S/C2H4O/c1-2-3/h2H,1H3	InChIKey=IKHGUXGNUITLKF-UHFFFAOYSA-N	20.1	Exp	-123.37	Exp	Y	(Diaz et al. 2002, Swiegers and Pretorius 2005, Irwin et al. 2012)	2	4	0	0	0	0	0	0	0	0	1	0	0	0	0	-133.779	-133.558	-121.992	-109.657	-96.822	-83.651	-70.271	-56.765	-43.183	-29.562	-15.931	-2.31	11.287	24.864
C1CO1	49	44.053	C2H4O	oxirane	7	3	InChI=1S/C2H4O/c1-2-3-1/h1-2H2	InChIKey=IAYPIBMASNFSPL-UHFFFAOYSA-N	10.6	Exp	-111.7	Exp	Y	(de Bont and Albers 1976, Abeles and Dunn 1985)	2	4	0	0	0	0	0	0	0	0	1	0	0	0	0	-16.945	-16.681	-2.934	11.711	26.919	42.491	58.285	74.221	90.241	106.301	122.37	138.426	154.469	170.488
N1NC1	50	44.057	CH4N2	diaziridine	7	3	InChI=1S/CH4N2/c1-2-3-1/h2-3H,1H2	InChIKey=DIXBSCZRIZDQGC-UHFFFAOYSA-N	88.51	Pred	-0.94	Pred	N		1	4	0	0	0	0	0	0	0	2	0	0	0	0	0	331.824	332.251	354.444	377.669	401.514	425.724	450.136	474.65	499.205	523.753	548.26	572.722	597.111	621.437
CCC	51	44.097	C3H8	propane	11	3	InChI=1S/C3H8/c1-3-2/h3H2,1-2H3	InChIKey=ATUOYWHBWRKTHZ-UHFFFAOYSA-N	-42.1	Exp	-187.6	Exp	Y	(Fuentes et al. 1996)	3	8	0	0	0	0	0	0	0	0	0	0	0	0	0	-24.367	-23.83	4.042	33.434	63.796	94.771	126.119	157.685	189.35	221.041	252.706	284.32	315.852	347.284
O=CN	52	45.041	CH3NO	formamide	6	3	InChI=1S/CH3NO/c2-1-3/h1H,(H2,2,3)	InChIKey=ZHNUHDYFZUAESO-UHFFFAOYSA-N	220	Exp	2.55	Exp	Y	(Bender 2012)	1	3	0	0	0	0	0	0	0	1	1	0	0	0	0	-141.109	-140.805	-125.247	-109.041	-92.438	-75.588	-58.589	-41.511	-24.399	-7.283	9.823	26.893	43.931	60.931
CNC	53	45.085	C2H7N	dimethylamine	10	3	InChI=1S/C2H7N/c1-3-2/h3H,1-2H3	InChIKey=ROSDSFDQCJNGOL-UHFFFAOYSA-N	6.8	Exp	-92.2	Exp	Y	(Fox and Wallace 1997, Fox and Wallace. 1997, DNP 2017)	2	7	0	0	0	0	0	0	0	1	0	0	0	0	0	67.326	67.912	98.212	129.911	162.49	195.603	229.02	262.6	296.238	329.868	363.447	396.946	430.347	463.637
NCC	54	45.085	C2H7N	ethanamine	10	3	InChI=1S/C2H7N/c1-2-3/h2-3H2,1H3	InChIKey=QUSNBJAOOMFDIB-UHFFFAOYSA-N	16.6	Exp	-81.2	Exp	Y	(Fox and Wallace. 1997, Irwin et al. 2012, DNP 2017)	2	7	0	0	0	0	0	0	0	1	0	0	0	0	0	34.351	34.908	63.881	94.214	125.399	157.109	189.112	221.269	253.491	285.699	317.858	349.93	381.913	413.786
O=CO	57	46.025	CH2O2	formic acid	5	3	InChI=1S/CH2O2/c2-1-3/h1H,(H,2,3)	InChIKey=BDAGIHXWWSANSR-UHFFFAOYSA-N	101	Exp	8.3	Exp	Y	(Stavrakou et al. 2011, Irwin et al. 2012, Stavrakou et al. 2012, DNP 2017)	1	2	0	0	0	0	0	0	0	0	2	0	0	0	0	-349.992	-349.809	-340.336	-330.5	-320.435	-310.228	-299.936	-289.592	-279.22	-268.846	-258.476	-248.115	-237.771	-227.443
C=C(F)	58	46.0444	C2H3F	fluoroethene	6	3	InChI=1S/C2H3F/c1-2-3/h2H,1H2	InChIKey=XUCNUKMRBVNAPB-UHFFFAOYSA-N	-72	Exp	-160.5	Exp	N		2	3	0	0	0	0	1	0	0	0	0	0	0	0	0	-124.865	-124.773	-119.777	-114.145	-108.08	-101.71	-95.131	-88.406	-81.581	-74.693	-67.759	-60.803	-53.829	-46.85
OCC	59	46.069	C2H6O	ethanol	9	3	InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3	InChIKey=LFQSCWFLJHTTHZ-UHFFFAOYSA-N	78.2	Exp	-114.1	Exp	Y	(Diaz et al. 2002, Irwin et al. 2012, ExPaSy 2015)	2	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-167.925	-167.473	-144.222	-119.873	-94.834	-69.374	-43.669	-17.836	8.049	33.931	59.766	85.544	111.242	136.862
COC	60	46.069	C2H6O	methoxymethane	9	3	InChI=1S/C2H6O/c1-3-2/h1-2H3	InChIKey=LCGLNKUTAGEVQW-UHFFFAOYSA-N	-24.8	Exp	-141.5	Exp	Y	(de Lacy Costello et al. 2014)	2	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-113.168	-112.693	-88.118	-62.411	-35.995	-9.142	17.969	45.215	72.514	99.811	127.071	154.268	181.392	208.424
NNC	62	46.073	CH6N2	methylhydrazine	9	3	InChI=1S/CH6N2/c1-3-2/h3H,2H2,1H3	InChIKey=HDZGCSFEDULWCS-UHFFFAOYSA-N	87.5	Exp	-52.4	Exp	Y	(Pyysalo 1975)	1	6	0	0	0	0	0	0	0	2	0	0	0	0	0	187.092	187.716	219.678	252.912	286.93	321.406	356.135	390.978	425.847	460.681	495.436	530.096	564.649	599.071
CNO	63	47.057	CH5NO	N-methylhydroxylamine	8	3	InChI=1S/CH5NO/c1-2-3/h2-3H,1H3	InChIKey=CPQCSJYYDADLCZ-UHFFFAOYSA-N	62.5	Exp	87.5	Exp	N		1	5	0	0	0	0	0	0	0	1	1	0	0	0	0	-12.754	-12.242	13.958	41.145	68.93	97.061	125.378	153.777	182.188	210.564	238.877	267.108	295.245	323.277
NOC	64	47.057	CH5NO	O-methylhydroxylamine	8	3	InChI=1S/CH5NO/c1-3-2/h2H2,1H3	InChIKey=GMPKIPWJBDOURN-UHFFFAOYSA-N	49.5	Exp	-79.08	Pred	N		1	5	0	0	0	0	0	0	0	1	1	0	0	0	0	19.714	20.236	47.029	74.847	103.286	132.082	161.085	190.176	219.281	248.362	277.382	306.317	335.169	363.916
P=O	66	47.9808	HOP	oxophosphane	3	2	InChI=1S/HOP/c1-2/h2H	InChIKey=AUONHKJOIZSQGR-UHFFFAOYSA-N	480	Pred	90.27	Pred	N		0	1	0	0	0	0	0	0	0	0	1	1	0	0	0	-272.604	-272.662	-275.253	-277.659	-280.088	-282.655	-285.407	-288.393	-291.621	-295.099	-297.754	-296.526	-295.31	-294.536
O=[O+][O-]	67	47.997	O3	ozone	3	3	InChI=1S/O3/c1-3-2	InChIKey=CBENFWSGALASAD-UHFFFAOYSA-N	-111.9	Exp	-193	Exp	Y	(Babior et al. 2003)	0	0	0	0	0	0	0	0	0	0	3	0	0	0	0	162.957	163.093	170.048	177.081	184.143	191.21	198.274	205.326	212.371	219.399	226.422	233.429	240.43	247.422
CP	68	48.0248	CH5P	methylphosphane	7	2	InChI=1S/CH5P/c1-2/h2H2,1H3	InChIKey=SAWKFRBJGLMMES-UHFFFAOYSA-N	6.93	Pred	-125.19	Pred	N		1	5	0	0	0	0	0	0	0	0	0	1	0	0	0	11.065	11.299	23.73	37.29	51.556	66.262	81.255	96.418	111.687	127.005	143.416	163.956	184.71	205.228
COO	69	48.041	CH4O2	hydroperoxymethane	7	3	InChI=1S/CH4O2/c1-3-2/h2H,1H3	InChIKey=MEUKEBNAABNAEX-UHFFFAOYSA-N	46	Exp	-74.09	Pred	N		1	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-71.212	-70.818	-50.788	-30.063	-8.935	12.43	33.92	55.459	77.002	98.505	119.962	141.353	162.673	183.914
C(CF)	70	48.0604	C2H5F	fluoroethane	8	3	InChI=1S/C2H5F/c1-2-3/h2H2,1H3	InChIKey=UHCBBWUQDAVSMS-UHFFFAOYSA-N	-37.6	Exp	-143.2	Exp	N		2	5	0	0	0	0	1	0	0	0	0	0	0	0	0	-213.424	-213.077	-195.008	-175.898	-156.108	-135.891	-115.404	-94.752	-74.023	-53.26	-32.498	-11.766	8.928	29.576
SC	71	48.103	CH4S	methanethiol	6	2	InChI=1S/CH4S/c1-2/h2H,1H3	InChIKey=LSDPWZHWYPCBBB-UHFFFAOYSA-N	5.9	Exp	-123	Exp	Y	(Schulz and Dickschat 2007, Irwin et al. 2012, DNP 2017)	1	4	0	0	0	0	0	0	0	0	0	0	1	0	0	-9.905	-9.819	-4.816	1.667	8.979	16.813	25.003	34.517	49.086	63.661	78.209	92.725	107.211	121.645
NP	72	49.0128	H4NP	phosphanamine	6	2	InChI=1S/H4NP/c1-2/h1-2H2	InChIKey=XQJHRCVXRAJIDY-UHFFFAOYSA-N	497.87	Pred	195.11	Pred	N		0	4	0	0	0	0	0	0	0	1	0	1	0	0	0	10.979	11.274	26.791	43.296	60.388	77.838	95.499	113.269	131.104	148.951	167.866	190.882	214.087	237.056
NC(F)	73	49.0484	CH4FN	fluoromethanamine	7	3	InChI=1S/CH4FN/c2-1-3/h1,3H2	InChIKey=BYVCDJVESPBRQW-UHFFFAOYSA-N	12.81	Pred	-97.23	Pred	N		1	4	0	0	0	0	1	0	0	1	0	0	0	0	0	-142.804	-142.4	-121.576	-99.865	-77.605	-55.008	-32.218	-9.333	13.597	36.521	59.409	82.255	105.045	127.761
OC(F)	77	50.0324	CH3FO	fluoromethanol	6	3	InChI=1S/CH3FO/c2-1-3/h3H,1H2	InChIKey=RLWXXXHAQBWSPA-UHFFFAOYSA-N	41.91	Pred	-99.96	Pred	N		1	3	0	0	0	0	1	0	0	0	1	0	0	0	0	-383.96	-383.671	-368.798	-353.292	-337.382	-321.237	-304.943	-288.571	-272.171	-255.76	-239.372	-223.011	-206.685	-190.397
C#CC#C	78	50.06	C4H2	buta-1,3-diyne	6	4	InChI=1S/C4H2/c1-3-4-2/h1-2H	InChIKey=LLCSWKVOHICRDD-UHFFFAOYSA-N	10.3	Exp	-36.4	Exp	N		4	2	0	0	0	0	0	0	0	0	0	0	0	0	0	434.605	434.408	424.634	414.944	405.37	395.916	386.591	377.371	368.257	359.232	350.277	341.395	332.571	323.804
CCl	79	50.485	CH3Cl	chloromethane	5	2	InChI=1S/CH3Cl/c1-2/h1H3	InChIKey=NEHMKBQYUWJMIP-UHFFFAOYSA-N	-24	Exp	-97.7	Exp	Y	(Gribble 2003)	1	3	0	0	0	1	0	0	0	0	0	0	0	0	0	-60.272	-60.113	-51.829	-42.944	-33.653	-24.105	-14.379	-4.544	5.366	15.315	25.282	35.252	45.227	55.191
C#CC#N	80	51.048	C3HN	propiolonitrile	5	4	InChI=1S/C3HN/c1-2-3-4/h1H	InChIKey=LNDJVIYUJOJFSO-UHFFFAOYSA-N	104.88	Pred	-45.03	Pred	N		3	1	0	0	0	0	0	0	0	1	0	0	0	0	0	335.335	335.209	328.926	322.634	316.372	310.162	304.015	297.933	291.904	285.932	280.006	274.126	268.28	262.473
C(F)(F)	84	52.0238	CH2F2	difluoromethane	5	3	InChI=1S/CH2F2/c2-1-3/h1H2	InChIKey=RWRIWBAIICGTTQ-UHFFFAOYSA-N	-51.6	Exp	-136	Exp	N		1	2	0	0	0	0	2	0	0	0	0	0	0	0	0	-424.047	-423.861	-414.258	-404.076	-393.503	-382.671	-371.674	-360.567	-349.39	-338.172	-326.931	-315.679	-304.424	-293.176
N#CC#N	85	52.036	C2N2	cyanogen	4	4	InChI=1S/C2N2/c3-1-2-4	InChIKey=JMANVNJQNLATNU-UHFFFAOYSA-N	-21.1	Exp	-27.9	Exp	N		2	0	0	0	0	0	0	0	0	2	0	0	0	0	0	291.502	291.424	287.503	283.48	279.405	275.307	271.218	267.133	263.071	259.033	255.007	251.004	247.018	243.056
C=CC#C	86	52.076	C4H4	but-1-en-3-yne	8	4	InChI=1S/C4H4/c1-3-4-2/h1,4H,2H2	InChIKey=WFYPICNXBKQZGB-UHFFFAOYSA-N	5.1	Exp	-95.51	Pred	Y	(de Lacy Costello et al. 2014)	4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	300.881	300.887	301.574	302.892	304.656	306.759	309.108	311.641	314.307	317.073	319.903	322.788	325.713	328.661
C=C=C=C	87	52.076	C4H4	buta-1,2,3-triene	8	4	InChI=1S/C4H4/c1-3-4-2/h1-2H2	InChIKey=WHVXVDDUYCELKP-UHFFFAOYSA-N	11.52	Pred	-115.34	Pred	N		4	4	0	0	0	0	0	0	0	0	0	0	0	0	0	315.245	315.287	317.677	320.596	323.906	327.515	331.353	335.357	339.485	343.703	347.977	352.303	356.661	361.042
B1(C=C1)N	88	52.871	C2H4BN	1H-boriren-1-amine	8	4	InChI=1S/C2H4BN/c4-3-1-2-3/h1-2H,4H2	InChIKey=FHVGOTISGJPPFJ-UHFFFAOYSA-N	48.6	Pred	-73.9	Pred	N		2	4	0	1	0	0	0	0	0	1	0	0	0	0	0	79.451	79.661	90.776	102.573	114.812	127.349	140.071	152.926	165.853	178.83	191.83	204.836	217.836	230.835
C=CC#N	90	53.064	C3H3N	acrylonitrile	7	4	InChI=1S/C3H3N/c1-2-3-4/h2H,1H2	InChIKey=NLHHRLWOUZZQLW-UHFFFAOYSA-N	77.3	Exp	-83.5	Exp	Y	(de Lacy Costello et al. 2014)	3	3	0	0	0	0	0	0	0	1	0	0	0	0	0	190.564	190.631	194.363	198.621	203.237	208.122	213.182	218.382	223.666	229.017	234.407	239.82	245.253	250.688
[C-]#[N+]C=C	91	53.064	C3H3N	isocyanoethene	7	4	InChI=1S/C3H3N/c1-3-4-2/h3H,1H2	InChIKey=FOSDKQXKZPWNNK-UHFFFAOYSA-N	-35.49	Pred	-140.32	Pred	N		3	3	0	0	0	0	0	0	0	1	0	0	0	0	0	238.195	238.272	242.502	247.198	252.218	257.475	262.898	268.431	274.042	279.707	285.401	291.111	296.834	302.553
C1=CC1=O	95	54.048	C3H2O	cycloprop-2-en-1-one	6	4	InChI=1S/C3H2O/c4-3-1-2-3/h1-2H	InChIKey=GGRQLKPIJPFWEZ-UHFFFAOYSA-N	81.79	Pred	-62.17	Pred	N		3	2	0	0	0	0	0	0	0	0	1	0	0	0	0	252.693	252.672	251.854	251.373	251.141	251.098	251.203	251.42	251.729	252.111	252.543	253.028	253.549	254.11
C=C=C=O	96	54.048	C3H2O	propa-1,2-dien-1-one	6	4	InChI=1S/C3H2O/c1-2-3-4/h1H2	InChIKey=TURAMGVWNUTQKH-UHFFFAOYSA-N	-19.24	Pred	-121.12	Pred	N		3	2	0	0	0	0	0	0	0	0	1	0	0	0	0	190.143	190.11	188.669	187.445	186.42	185.572	184.863	184.273	183.777	183.362	183.014	182.71	182.456	182.238
O=CC#C	97	54.048	C3H2O	propiolaldehyde	6	4	InChI=1S/C3H2O/c1-2-3-4/h1,3H	InChIKey=IJNJLGFTSIAHEA-UHFFFAOYSA-N	60	Exp	-67.09	Pred	Y	(Wishart et al. 2013)	3	2	0	0	0	0	0	0	0	0	1	0	0	0	0	203.683	203.639	201.759	200.167	198.795	197.607	196.57	195.65	194.826	194.076	193.386	192.752	192.155	191.597
CC1=CC1	98	54.092	C4H6	1-methylcycloprop-1-ene	10	4	InChI=1S/C4H6/c1-4-2-3-4/h2H,3H2,1H3	InChIKey=SHDPRTQPPWIEJG-UHFFFAOYSA-N	33.05	Pred	-98.61	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	0	0	0	282.983	283.247	297.185	312.164	327.829	343.946	360.352	376.947	393.645	410.402	427.171	443.932	460.671	477.373
CC1C=C1	99	54.092	C4H6	3-methylcycloprop-1-ene	10	4	InChI=1S/C4H6/c1-4-2-3-4/h2-4H,1H3	InChIKey=FAPGNCCCFGCZKP-UHFFFAOYSA-N	27.64	Pred	-108.57	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	0	0	0	262.982	263.237	276.839	291.485	306.811	322.583	338.644	354.882	371.224	387.62	404.024	420.421	436.797	453.134
C1C2CC12	100	54.092	C4H6	bicyclo[1.1.0]butane	10	4	InChI=1S/C4H6/c1-3-2-4(1)3/h3-4H,1-2H2	InChIKey=LASLVGACQUUOEB-UHFFFAOYSA-N	23.78	Pred	-97.59	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	0	0	0	262.676	262.98	279.125	296.468	314.562	333.132	352.005	371.067	390.234	409.458	428.688	447.917	467.117	486.281
CCC#C	101	54.092	C4H6	but-1-yne	10	4	InChI=1S/C4H6/c1-3-4-2/h1H,4H2,2H3	InChIKey=KDKYADYSIPSCCQ-UHFFFAOYSA-N	8	Exp	-125.7	Exp	Y	(Gu et al. 2013)	4	6	0	0	0	0	0	0	0	0	0	0	0	0	0	202.043	202.292	215.263	229.244	243.893	258.993	274.389	289.976	305.676	321.437	337.222	353.005	368.767	384.508
CC#CC	102	54.092	C4H6	but-2-yne	10	4	InChI=1S/C4H6/c1-3-4-2/h1-2H3	InChIKey=XNMQEEKYCVKGBD-UHFFFAOYSA-N	26.9	Exp	-32.3	Exp	Y	(Tirillini et al. 2000)	4	6	0	0	0	0	0	0	0	0	0	0	0	0	0	184.427	184.686	198.308	212.87	228.074	243.721	259.655	275.782	292.02	308.32	324.64	340.956	357.255	373.522
C=C=CC	103	54.092	C4H6	buta-1,2-diene	10	4	InChI=1S/C4H6/c1-3-4-2/h4H,1H2,2H3	InChIKey=QNRMTGGDHLBXQZ-UHFFFAOYSA-N	10.9	Exp	-136.2	Exp	Y	(de Lacy Costello et al. 2014)	4	6	0	0	0	0	0	0	0	0	0	0	0	0	0	198.596	198.839	211.561	225.275	239.647	254.47	269.586	284.884	300.304	315.782	331.275	346.768	362.242	377.682
C=CC=C	104	54.092	C4H6	buta-1,3-diene	10	4	InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2	InChIKey=KAKZBPTYRLMSJV-UHFFFAOYSA-N	-4.4	Exp	-108.9	Exp	Y	(de Lacy Costello et al. 2014)	4	6	0	0	0	0	0	0	0	0	0	0	0	0	0	149.826	150.097	164.266	179.52	195.506	211.98	228.777	245.781	262.92	280.122	297.355	314.587	331.812	349.004
C1CC=C1	105	54.092	C4H6	cyclobutene	10	4	InChI=1S/C4H6/c1-2-4-3-1/h1-2H,3-4H2	InChIKey=CFBGXYDUODCMNS-UHFFFAOYSA-N	2	Exp	-105.27	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	0	0	0	202.147	202.45	218.423	235.628	253.624	272.13	290.958	309.996	329.154	348.375	367.62	386.864	406.082	425.276
C=C1CC1	106	54.092	C4H6	methylenecyclopropane	10	4	InChI=1S/C4H6/c1-4-2-3-4/h1-3H2	InChIKey=XSGHLZBESSREDT-UHFFFAOYSA-N	25.23	Pred	-100.7	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	0	0	0	243.897	244.189	259.521	275.971	293.143	310.784	328.736	346.883	365.144	383.472	401.807	420.149	438.472	456.756
C(=O)C#N	110	55.036	C2HNO	formyl cyanide	5	4	InChI=1S/C2HNO/c3-1-2-4/h2H	InChIKey=TUHMQDODLHWPCC-UHFFFAOYSA-N	132.48	Pred	-45.09	Pred	N		2	1	0	0	0	0	0	0	0	1	1	0	0	0	0	32.373	32.388	33.299	34.382	35.594	36.911	38.317	39.775	41.287	42.842	44.429	46.038	47.666	49.319
CC1=CN1	111	55.08	C3H5N	2-methyl-1H-azirine	9	4	InChI=1S/C3H5N/c1-3-2-4-3/h2,4H,1H3	InChIKey=ALBYXDMZZWDZBE-UHFFFAOYSA-N	74.49	Pred	-39.63	Pred	N		3	5	0	0	0	0	0	0	0	1	0	0	0	0	0	305.566	305.89	322.572	340.148	358.283	376.767	395.466	414.28	433.156	452.045	470.908	489.741	508.527	527.258
C=C1CN1	112	55.08	C3H5N	2-methyleneaziridine	9	4	InChI=1S/C3H5N/c1-3-2-4-3/h4H,1-2H2	InChIKey=VPOGPNWJJGESPL-UHFFFAOYSA-N	67.1	Pred	-41.59	Pred	N		3	5	0	0	0	0	0	0	0	1	0	0	0	0	0	231.389	231.729	249.352	267.932	287.106	306.653	326.429	346.328	366.297	386.278	406.246	426.19	446.082	465.922
C1=CC1N	113	55.08	C3H5N	cycloprop-2-en-1-amine	9	4	InChI=1S/C3H5N/c4-3-1-2-3/h1-3H,4H2	InChIKey=CMHYJNFHPVASSE-UHFFFAOYSA-N	70.35	Pred	-60.11	Pred	N		3	5	0	0	0	0	0	0	0	1	0	0	0	0	0	273.092	273.42	290.315	308.096	326.426	345.103	363.989	382.994	402.059	421.139	440.203	459.238	478.223	497.158
CC[N+]#[C-]	114	55.08	C3H5N	isocyanoethane	9	4	InChI=1S/C3H5N/c1-3-4-2/h3H2,1H3	InChIKey=BPCWCZCOOFUXGQ-UHFFFAOYSA-N	-33.34	Pred	-138.81	Pred	N		3	5	0	0	0	0	0	0	0	1	0	0	0	0	0	143.138	143.298	151.989	161.562	171.706	182.219	192.961	203.829	214.761	225.713	236.656	247.567	258.43	269.247
CN=C=C	115	55.08	C3H5N	N-methylethenimine	9	4	InChI=1S/C3H5N/c1-3-4-2/h1H2,2H3	InChIKey=NHPIGLPRLKEFTQ-UHFFFAOYSA-N	23.44	Pred	-121.14	Pred	N		3	5	0	0	0	0	0	0	0	1	0	0	0	0	0	147.281	147.596	164.003	181.243	199.019	217.137	235.465	253.912	272.415	290.938	309.449	327.919	346.347	364.722
N(C=C)=C	116	55.08	C3H5N	N-vinylmethanimine	9	4	InChI=1S/C3H5N/c1-3-4-2/h3H,1-2H2	InChIKey=TUVFMMNANXKTRP-UHFFFAOYSA-N	19.3	Pred	-126.48	Pred	Y	(de Lacy Costello et al. 2014)	3	5	0	0	0	0	0	0	0	1	0	0	0	0	0	165.181	165.508	182.457	200.34	218.819	237.686	256.785	276.02	295.333	314.666	333.989	353.287	372.537	391.741
NCC#C	118	55.08	C3H5N	prop-2-yn-1-amine	9	4	InChI=1S/C3H5N/c1-2-3-4/h1H,3-4H2	InChIKey=JKANAVGODYYCQF-UHFFFAOYSA-N	83	Exp	-45.61	Pred	N		3	5	0	0	0	0	0	0	0	1	0	0	0	0	0	221.813	222.13	238.474	255.687	273.462	291.603	309.969	328.474	347.055	365.662	384.265	402.846	421.394	439.892
CCC#N	119	55.08	C3H5N	propiononitrile	9	4	InChI=1S/C3H5N/c1-2-3-4/h2H2,1H3	InChIKey=FVSKHRXBFJPNKK-UHFFFAOYSA-N	97.1	Exp	-92.8	Exp	Y	(Gu et al. 2013, de Lacy Costello et al. 2014)	3	5	0	0	0	0	0	0	0	1	0	0	0	0	0	96.604	96.907	112.828	129.656	147.067	164.858	182.881	201.048	219.283	237.544	255.793	274.022	292.206	310.343
C(=C=O)=O	121	56.02	C2O2	ethene-1,2-dione	4	4	InChI=1S/C2O2/c3-1-2-4	InChIKey=FONOSWYYBCBQGN-UHFFFAOYSA-N	-51.11	Pred	-127.22	Pred	N		2	0	0	0	0	0	0	0	0	0	2	0	0	0	0	-55.904	-55.983	-60.043	-64.303	-68.665	-73.065	-77.464	-81.863	-86.24	-90.598	-94.932	-99.245	-103.538	-107.805
[N-]=[N+]=C=O	122	56.024	CN2O	diazomethanone	4	4	InChI=1S/CN2O/c2-3-1-4	InChIKey=XXTZHYXQVWRADW-UHFFFAOYSA-N	306.85	Pred	108.25	Pred	N		1	0	0	0	0	0	0	0	0	2	1	0	0	0	0	329.311	329.41	334.133	338.728	343.222	347.638	351.99	356.284	360.532	364.737	368.903	373.035	377.129	381.199
N#CN=O	123	56.024	CN2O	nitrosyl cyanide	4	4	InChI=1S/CN2O/c2-1-3-4	InChIKey=CAMRHYBKQTWSCM-UHFFFAOYSA-N	81.02	Pred	-31.06	Pred	Y	(Shirota et al. 1987)	1	0	0	0	0	0	0	0	0	2	1	0	0	0	0	266.062	266.126	269.382	272.656	275.924	279.19	282.453	285.708	288.962	292.213	295.456	298.699	301.942	305.185
C=C1CO1	124	56.064	C3H4O	2-methyleneoxirane	8	4	InChI=1S/C3H4O/c1-3-2-4-3/h1-2H2	InChIKey=AAEZMHSWRQVQEK-UHFFFAOYSA-N	32.4	Pred	-90.95	Pred	N		3	4	0	0	0	0	0	0	0	0	1	0	0	0	0	108.412	108.627	119.853	131.824	144.268	157.03	169.991	183.08	196.239	209.44	222.656	235.863	249.062	262.228
CC1=CO1	125	56.064	C3H4O	2-methyloxirene	8	4	InChI=1S/C3H4O/c1-3-2-4-3/h2H,1H3	InChIKey=UAPZPQSCIKHHSX-UHFFFAOYSA-N	40.15	Pred	-88.89	Pred	N		3	4	0	0	0	0	0	0	0	0	1	0	0	0	0	230.017	230.197	239.57	249.529	259.879	270.478	281.238	292.097	303.012	313.948	324.886	335.807	346.713	357.583
O=CC=C	126	56.064	C3H4O	acrylaldehyde	8	4	InChI=1S/C3H4O/c1-2-3-4/h2-3H,1H2	InChIKey=HGINCPLSRVDWNT-UHFFFAOYSA-N	52.6	Exp	-87.7	Exp	Y	(Irwin et al. 2012, DNP 2017)	3	4	0	0	0	0	0	0	0	0	1	0	0	0	0	-54.428	-54.23	-43.803	-32.646	-20.995	-9.008	3.193	15.539	27.969	40.444	52.938	65.429	77.92	90.387
C1CC1=O	127	56.064	C3H4O	cyclopropanone	8	4	InChI=1S/C3H4O/c4-3-1-2-3/h1-2H2	InChIKey=VBBRYJMZLIYUJQ-UHFFFAOYSA-N	78.54	Pred	-63.5	Pred	N		3	4	0	0	0	0	0	0	0	0	1	0	0	0	0	17.269	17.494	29.377	42.012	55.129	68.558	82.191	95.949	109.777	123.645	137.523	151.398	165.262	179.098
O=C=CC	128	56.064	C3H4O	prop-1-en-1-one	8	4	InChI=1S/C3H4O/c1-2-3-4/h2H,1H3	InChIKey=UYLUJGRCKKSWHS-UHFFFAOYSA-N	-10.74	Pred	-123.55	Pred	N		3	4	0	0	0	0	0	0	0	0	1	0	0	0	0	-71.906	-71.722	-62.174	-51.954	-41.28	-30.304	-19.117	-7.801	3.598	15.039	26.498	37.958	49.409	60.843
OCC#C	129	56.064	C3H4O	prop-2-yn-1-ol	8	4	InChI=1S/C3H4O/c1-2-3-4/h1,4H,3H2	InChIKey=TVDSBUOJIPERQY-UHFFFAOYSA-N	114.5	Exp	-50	Exp	N		3	4	0	0	0	0	0	0	0	0	1	0	0	0	0	105.244	105.418	114.469	124.109	134.14	144.435	154.897	165.471	176.11	186.781	197.462	208.133	218.798	229.433
N#CCN	130	56.068	C2H4N2	2-aminoacetonitrile	8	4	InChI=1S/C2H4N2/c3-1-2-4/h1,3H2	InChIKey=DFNYGALUNNFWKJ-UHFFFAOYSA-N	135.12	Pred	101	Exp	N		2	4	0	0	0	0	0	0	0	2	0	0	0	0	0	201.28	201.647	220.394	239.896	259.862	280.111	300.528	321.024	341.547	362.063	382.545	402.977	423.345	443.652
[N-]=[N+]=CC	131	56.068	C2H4N2	diazoethane	8	4	InChI=1S/C2H4N2/c1-2-4-3/h2H,1H3	InChIKey=WLXALCKAKGDNAT-UHFFFAOYSA-N	325.27	Pred	113.39	Pred	N		2	4	0	0	0	0	0	0	0	2	0	0	0	0	0	285.342	285.705	304.357	323.741	343.572	363.663	383.907	404.22	424.554	444.878	465.154	485.376	505.542	525.632
CNC#N	132	56.068	C2H4N2	N-methylcyanamide	8	4	InChI=1S/C2H4N2/c1-4-2-3/h4H,1H3	InChIKey=MCLITRXWHZUNCQ-UHFFFAOYSA-N	117.12	Pred	-44.24	Pred	N		2	4	0	0	0	0	0	0	0	2	0	0	0	0	0	206.625	206.994	225.993	245.746	265.963	286.458	307.112	327.839	348.589	369.333	390.027	410.673	431.254	451.774
C=C(C)C	133	56.108	C4H8	2-methylprop-1-ene	12	4	InChI=1S/C4H8/c1-4(2)3/h1H2,2-3H3	InChIKey=VQTUBCCKSQIDNK-UHFFFAOYSA-N	-6.9	Exp	-140.4	Exp	Y	(de Lacy Costello et al. 2014)	4	8	0	0	0	0	0	0	0	0	0	0	0	0	0	57.282	57.784	83.815	111.235	139.546	168.425	197.649	227.071	256.585	286.128	315.637	345.093	374.473	403.76
CCC=C	134	56.108	C4H8	but-1-ene	12	4	InChI=1S/C4H8/c1-3-4-2/h3H,1,4H2,2H3	InChIKey=VXNZUUAINFGPBY-UHFFFAOYSA-N	-6.2	Exp	-185.3	Exp	Y	(Ercolini et al. 2009, Gu et al. 2013, Lemfack et al. 2014)	4	8	0	0	0	0	0	0	0	0	0	0	0	0	0	69.789	70.259	94.864	120.929	147.93	175.537	203.507	231.694	259.988	288.313	316.618	344.873	373.061	401.155
CC=CC	135	56.108	C4H8	but-2-ene	12	4	InChI=1S/C4H8/c1-3-4-2/h3-4H,1-2H3	InChIKey=IAQRGUVFOMOMEM-UHFFFAOYSA-N	0.8	Exp	-105.5	Exp	Y	(Papaleo et al. 2013)	4	8	0	0	0	0	0	0	0	0	0	0	0	0	0	61.877	62.373	88.073	115.193	143.231	171.857	200.842	230.041	259.339	288.668	317.977	347.234	376.421	405.514
C1CCC1	136	56.108	C4H8	cyclobutane	12	4	InChI=1S/C4H8/c1-2-4-3-1/h1-4H2	InChIKey=PMPVIKIVABFJJI-UHFFFAOYSA-N	12.6	Exp	-90.6	Exp	Y	(de Lacy Costello et al. 2014)	4	8	0	0	0	0	0	0	0	0	0	0	0	0	0	111.439	111.999	141.094	171.901	203.781	236.334	269.287	302.483	335.796	369.15	402.494	435.785	469.016	502.156
CC1CC1	137	56.108	C4H8	methylcyclopropane	12	4	InChI=1S/C4H8/c1-4-2-3-4/h4H,2-3H2,1H3	InChIKey=VNXBKJFUJUWOCW-UHFFFAOYSA-N	0.7	Exp	-177.3	Exp	N		4	8	0	0	0	0	0	0	0	0	0	0	0	0	0	107.853	108.37	135.262	163.697	193.099	223.112	253.495	284.09	314.786	345.513	376.215	406.867	437.442	467.931
B(N)(C)C	138	56.903	C2H8BN	dimethylboranamine	12	4	InChI=1S/C2H8BN/c1-3(2)4/h4H2,1-2H3	InChIKey=NHYSHMZGBQMTLC-UHFFFAOYSA-N	35.55	Pred	-90.94	Pred	N		2	8	0	1	0	0	0	0	0	1	0	0	0	0	0	-98.411	-97.758	-64.235	-29.439	6.111	42.109	78.345	114.689	151.041	187.351	223.574	259.695	295.689	331.557
N#CCO	140	57.052	C2H3NO	2-hydroxyacetonitrile	7	4	InChI=1S/C2H3NO/c3-1-2-4/h4H,2H2	InChIKey=LTYRAPJYLUPLCI-UHFFFAOYSA-N	183	Exp	-80	Exp	N		2	3	0	0	0	0	0	0	0	1	1	0	0	0	0	-42.298	-42.047	-29.102	-15.655	-1.9	12.047	26.109	40.225	54.367	68.508	82.625	96.719	110.775	124.781
C1C(=O)N1	141	57.052	C2H3NO	aziridin-2-one	7	4	InChI=1S/C2H3NO/c4-2-1-3-2/h1H2,(H,3,4)	InChIKey=SNPIMBDCLUUDST-UHFFFAOYSA-N	194.54	Pred	24.22	Pred	N		2	3	0	0	0	0	0	0	0	1	1	0	0	0	0	94.122	94.395	108.412	123.015	137.964	153.113	168.375	183.698	199.036	214.369	229.674	244.955	260.191	275.386
N#COC	142	57.052	C2H3NO	cyanatomethane	7	4	InChI=1S/C2H3NO/c1-4-2-3/h1H3	InChIKey=JYQQWQJCEUMXQZ-UHFFFAOYSA-N	97.39	Pred	-65.22	Pred	N		2	3	0	0	0	0	0	0	0	1	1	0	0	0	0	28.606	28.825	40.066	51.824	63.899	76.164	88.546	100.984	113.447	125.901	138.338	150.746	163.116	175.444
CN=C=O	143	57.052	C2H3NO	isocyanatomethane	7	4	InChI=1S/C2H3NO/c1-3-2-4/h1H3	InChIKey=HAMGRBXTJNITHG-UHFFFAOYSA-N	38.3	Exp	-45	Exp	N		2	3	0	0	0	0	0	0	0	1	1	0	0	0	0	-81.516	-81.249	-67.533	-53.286	-38.706	-23.913	-8.993	5.994	21.014	36.032	51.036	66.008	80.946	95.849
O=NC=C	145	57.052	C2H3NO	nitrosoethene	7	4	InChI=1S/C2H3NO/c1-2-3-4/h2H,1H2	InChIKey=QBKNMYIBUNIILR-UHFFFAOYSA-N	0.37	Pred	-82.35	Pred	N		2	3	0	0	0	0	0	0	0	1	1	0	0	0	0	175.157	175.413	188.641	202.422	216.55	230.885	245.35	259.876	274.43	288.98	303.517	318.025	332.488	346.917
NOC#C	146	57.052	C2H3NO	O-ethynylhydroxylamine	7	4	InChI=1S/C2H3NO/c1-2-4-3/h1H,3H2	InChIKey=HBWVBVVATOXSLQ-UHFFFAOYSA-N	72.57	Pred	-39.84	Pred	N		2	3	0	0	0	0	0	0	0	1	1	0	0	0	0	287.581	287.827	300.248	313.121	326.265	339.584	353.003	366.475	379.97	393.463	406.93	420.373	433.786	447.156
[N-]=[N+]=NC	147	57.056	CH3N3	azidomethane	7	4	InChI=1S/CH3N3/c1-3-4-2/h1H3	InChIKey=PBTHJVDBCFJQGG-UHFFFAOYSA-N	327.07	Pred	112.48	Pred	N		1	3	0	0	0	0	0	0	0	3	0	0	0	0	0	334.878	335.29	356.448	378.231	400.359	422.673	445.067	467.473	489.85	512.173	534.426	556.602	578.69	600.686
N1(C)CC1	148	57.096	C3H7N	1-methylaziridine	11	4	InChI=1S/C3H7N/c1-4-2-3-4/h2-3H2,1H3	InChIKey=XLJQPXVBQNJNLW-UHFFFAOYSA-N	27.5	Exp	-73.86	Pred	Y	(Ismail et al. 2009)	3	7	0	0	0	0	0	0	0	1	0	0	0	0	0	48.326	48.905	78.684	109.87	141.914	174.476	207.327	240.326	273.38	306.416	339.401	372.302	405.102	437.799
CC1CN1	149	57.096	C3H7N	2-methylaziridine	11	4	InChI=1S/C3H7N/c1-3-2-4-3/h3-4H,2H2,1H3	InChIKey=OZDGMOYKSFPLSE-UHFFFAOYSA-N	67	Exp	-65	Exp	N		3	7	0	0	0	0	0	0	0	1	0	0	0	0	0	13.488	14.051	43.162	73.699	105.099	137.023	169.252	201.631	234.069	266.498	298.874	331.174	363.377	395.474
C1CCN1	150	57.096	C3H7N	azetidine	11	4	InChI=1S/C3H7N/c1-2-4-3-1/h4H,1-3H2	InChIKey=HONIICLYMWZJFZ-UHFFFAOYSA-N	63	Exp	-47.7	Pred	N		3	7	0	0	0	0	0	0	0	1	0	0	0	0	0	112.815	113.413	144.359	176.891	210.39	244.473	278.894	313.495	348.173	382.855	417.492	452.059	486.538	520.916
NC1CC1	151	57.096	C3H7N	cyclopropanamine	11	4	InChI=1S/C3H7N/c4-3-1-2-3/h3H,1-2,4H2	InChIKey=HTJDQJBWANPRPF-UHFFFAOYSA-N	50.5	Exp	-35.4	Exp	N		3	7	0	0	0	0	0	0	0	1	0	0	0	0	0	163.427	164.009	193.981	225.328	257.513	290.204	323.18	356.313	389.5	422.677	455.8	488.853	521.807	554.657
N(=C)CC	152	57.096	C3H7N	N-ethylmethanimine	11	4	InChI=1S/C3H7N/c1-3-4-2/h2-3H2,1H3	InChIKey=FKOYAFITBICFAO-UHFFFAOYSA-N	21.31	Pred	-125.02	Pred	N		3	7	0	0	0	0	0	0	0	1	0	0	0	0	0	133.766	134.31	162.514	192.049	222.412	253.278	284.437	315.745	347.104	378.454	409.753	440.972	472.093	503.107
C=CNC	153	57.096	C3H7N	N-methylethenamine	11	4	InChI=1S/C3H7N/c1-3-4-2/h3-4H,1H2,2H3	InChIKey=HGUZQMQXAHVIQC-UHFFFAOYSA-N	40.66	Pred	-94.31	Pred	N		3	7	0	0	0	0	0	0	0	1	0	0	0	0	0	136.087	136.643	165.213	195.034	225.647	256.744	288.125	319.654	351.24	382.82	414.345	445.798	477.156	508.407
C\C=C\N	154	57.096	C3H7N	prop-1-en-1-amine	11	4	InChI=1S/C3H7N/c1-2-3-4/h2-3H,4H2,1H3	InChIKey=AMLFJZRZIOZGPW-UHFFFAOYSA-N	70.52	Pred	-71.95	Pred	N		3	7	0	0	0	0	0	0	0	1	0	0	0	0	0	106.411	106.94	134.309	162.899	192.257	222.089	252.198	282.446	312.754	343.056	373.3	403.468	433.546	463.519
C=C(N)C	155	57.096	C3H7N	prop-1-en-2-amine	11	4	InChI=1S/C3H7N/c1-3(2)4/h1,4H2,2H3	InChIKey=QHLGGLJSGHUBAT-UHFFFAOYSA-N	53.86	Pred	-82.13	Pred	N		3	7	0	0	0	0	0	0	0	1	0	0	0	0	0	104.102	104.662	133.45	163.385	194.038	225.126	256.455	287.913	319.407	350.882	382.294	413.626	444.861	475.982
NCC=C	156	57.096	C3H7N	prop-2-en-1-amine	11	4	InChI=1S/C3H7N/c1-2-3-4/h2H,1,3-4H2	InChIKey=VVJKKWFAADXIJK-UHFFFAOYSA-N	53.3	Exp	-88.2	Exp	N		3	7	0	0	0	0	0	0	0	1	0	0	0	0	0	134.55	135.066	161.591	189.42	218.062	247.213	276.648	306.246	335.901	365.557	395.162	424.699	454.139	483.475
OB(C)C	160	57.887	C2H7BO	hydroxydimethylborane	11	4	InChI=1S/C2H7BO/c1-3(2)4/h4H,1-2H3	InChIKey=HWEKVSRZLQDNFL-UHFFFAOYSA-N	82.21	Pred	-88.54	Pred	N		2	7	0	1	0	0	0	0	0	0	1	0	0	0	0	-313.386	-312.845	-285.307	-256.765	-227.62	-198.12	-168.437	-138.668	-108.892	-79.16	-49.506	-19.934	9.533	38.895
O=CC=O	162	58.036	C2H2O2	oxalaldehyde	6	4	InChI=1S/C2H2O2/c3-1-2-4/h1-2H	InChIKey=LEQAOMBKQFMDFZ-UHFFFAOYSA-N	50.4	Exp	15	Exp	Y	(Fox and Wallace. 1997, Irwin et al. 2012)	2	2	0	0	0	0	0	0	0	0	2	0	0	0	0	-190.265	-190.119	-182.554	-174.637	-166.478	-158.163	-149.746	-141.263	-132.735	-124.196	-115.647	-107.1	-98.564	-90.032
N#CNO	163	58.04	CH2N2O	N-hydroxycyanamide	6	4	InChI=1S/CH2N2O/c2-1-3-4/h3-4H	InChIKey=ROPLCSFPUPWHGJ-UHFFFAOYSA-N	192.99	Pred	2.68	Pred	Y	(Shirota et al. 1987, Nagasawa et al. 1993, Fukuto et al. 1994, Shirota et al. 1996, Duque et al. 2001)	1	2	0	0	0	0	0	0	0	2	1	0	0	0	0	169.778	170.081	185.512	201.303	217.291	233.377	249.511	265.651	281.763	297.843	313.872	329.855	345.775	361.644
FC1=CC1	164	58.0554	C3H3F	1-fluorocycloprop-1-ene	7	4	InChI=1S/C3H3F/c4-3-1-2-3/h1H,2H2	InChIKey=BKGFFXQUCIPKJK-UHFFFAOYSA-N	8.84	Pred	-111.02	Pred	N		3	3	0	0	0	0	1	0	0	0	0	0	0	0	0	130.229	130.319	135.27	140.789	146.688	152.855	159.207	165.697	172.272	178.921	185.599	192.315	199.042	205.78
C(C#CF)	165	58.0554	C3H3F	1-fluoroprop-1-yne	7	4	InChI=1S/C3H3F/c1-2-3-4/h1H3	InChIKey=JZYKNIBCQRIYQP-UHFFFAOYSA-N	14.78	Pred	-73.97	Pred	N		3	3	0	0	0	0	1	0	0	0	0	0	0	0	0	73.817	73.909	78.894	84.386	90.247	96.385	102.722	109.204	115.787	122.443	129.151	135.897	142.665	149.454
FC1C=C1	166	58.0554	C3H3F	3-fluorocycloprop-1-ene	7	4	InChI=1S/C3H3F/c4-3-1-2-3/h1-3H	InChIKey=QUZXGTYMEGIRGW-UHFFFAOYSA-N	3.27	Pred	-121.03	Pred	N		3	3	0	0	0	0	1	0	0	0	0	0	0	0	0	98.456	98.551	103.643	109.313	115.372	121.693	128.202	134.836	141.559	148.339	155.153	161.994	168.85	175.715
C(F)(C#C)	167	58.0554	C3H3F	3-fluoroprop-1-yne	7	4	InChI=1S/C3H3F/c1-2-3-4/h1H,3H2	InChIKey=QEMMTKPYWRKLME-UHFFFAOYSA-N	4.62	Pred	-106.5	Pred	N		3	3	0	0	0	0	1	0	0	0	0	0	0	0	0	56.2	56.28	60.662	65.59	70.896	76.481	82.258	88.182	94.198	100.293	106.426	112.592	118.779	124.987
CC1CO1	168	58.08	C3H6O	2-methyloxirane	10	4	InChI=1S/C3H6O/c1-3-2-4-3/h3H,2H2,1H3	InChIKey=GOOHAUXETOMSMM-UHFFFAOYSA-N	35	Exp	-111.9	Exp	N		3	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-34.2	-33.752	-10.593	13.741	38.804	64.313	90.083	115.998	141.969	167.948	193.893	219.786	245.609	271.353
OC1CC1	169	58.08	C3H6O	cyclopropanol	10	4	InChI=1S/C3H6O/c4-3-1-2-3/h3-4H,1-2H2	InChIKey=YOXHCYXIAVIFCZ-UHFFFAOYSA-N	86.21	Pred	-67.08	Pred	N		3	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-48.048	-47.592	-23.888	0.936	26.437	52.349	78.498	104.772	131.098	157.417	183.702	209.926	236.083	262.153
COC=C	170	58.08	C3H6O	methoxyethene	10	4	InChI=1S/C3H6O/c1-3-4-2/h3H,1H2,2H3	InChIKey=XJRBAMWJDBPFIM-UHFFFAOYSA-N	5.5	Exp	-122	Exp	N		3	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-51.243	-50.837	-29.872	-7.833	14.875	38.004	61.38	84.89	108.463	132.038	155.579	179.069	202.487	225.826
C1CCO1	171	58.08	C3H6O	oxetane	10	4	InChI=1S/C3H6O/c1-2-4-3-1/h1-3H2	InChIKey=AHHWIHXENZJRFG-UHFFFAOYSA-N	47.6	Exp	-97	Exp	N		3	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-7.649	-7.158	18.268	45.029	72.602	100.673	129.032	157.555	186.152	214.769	243.354	271.887	300.365	328.758
OCC=C	172	58.08	C3H6O	prop-2-en-1-ol	10	4	InChI=1S/C3H6O/c1-2-3-4/h2,4H,1,3H2	InChIKey=XXROGKLTLUQVRX-UHFFFAOYSA-N	97.4	Exp	-129	Exp	Y	(DNP 2017)	3	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-65.652	-65.245	-44.303	-22.33	0.289	23.314	46.573	69.966	93.41	116.859	140.267	163.623	186.911	210.119
CC(C)=O	173	58.08	C3H6O	propan-2-one	10	4	InChI=1S/C3H6O/c1-3(2)4/h1-2H3	InChIKey=CSCPPACGZOOCGX-UHFFFAOYSA-N	56	Exp	-94.8	Exp	Y	(Diaz et al. 2002, Irwin et al. 2012, Papaleo et al. 2013, DNP 2017)	3	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-153.057	-152.628	-130.406	-107.145	-83.231	-58.909	-34.35	-9.657	15.086	39.827	64.535	89.184	113.761	138.259
O=CCC	174	58.08	C3H6O	propionaldehyde	10	4	InChI=1S/C3H6O/c1-2-3-4/h3H,2H2,1H3	InChIKey=NBBJYMSMWIIQGU-UHFFFAOYSA-N	48	Exp	-80	Exp	Y	(Wheatley et al. 1997, Irwin et al. 2012, DNP 2017)	3	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-127.858	-127.445	-106.075	-83.586	-60.389	-36.745	-12.839	11.216	35.333	59.458	83.558	107.608	131.581	155.484
C/N=N/C	175	58.084	C2H6N2	1,2-dimethyldiazene	10	4	InChI=1S/C2H6N2/c1-3-4-2/h1-2H3	InChIKey=JCCAVOLDXDEODY-UHFFFAOYSA-N	1.5	Exp	-78	Exp	Y	(de Lacy Costello et al. 2014)	2	6	0	0	0	0	0	0	0	2	0	0	0	0	0	224.511	225.111	255.817	287.64	320.14	353.026	386.105	419.259	452.416	485.509	518.513	551.407	584.178	616.819
N(=C)NC	176	58.084	C2H6N2	1-methyl-2-methylenehydrazine	10	4	InChI=1S/C2H6N2/c1-3-4-2/h4H,1H2,2H3	InChIKey=YAAYTUSOEFHQIF-UHFFFAOYSA-N	44.29	Pred	-97.61	Pred	N		2	6	0	0	0	0	0	0	0	2	0	0	0	0	0	226.89	227.501	258.765	291.188	324.302	357.816	391.54	425.347	459.16	492.921	526.594	560.165	593.614	626.936
CC(=N)N	177	58.084	C2H6N2	acetimidamide	10	4	InChI=1S/C2H6N2/c1-2(3)4/h1H3,(H3,3,4)	InChIKey=OQLZINXFSUDMHM-UHFFFAOYSA-N	111.81	Pred	-28.6	Pred	N		2	6	0	0	0	0	0	0	0	2	0	0	0	0	0	119.425	120.038	151.478	183.964	217.068	250.52	284.145	317.834	351.516	385.134	418.656	452.069	485.368	518.531
NN1CC1	178	58.084	C2H6N2	aziridin-1-amine	10	4	InChI=1S/C2H6N2/c3-4-1-2-4/h1-3H2	InChIKey=RLFFLEZFARXFQF-UHFFFAOYSA-N	78.53	Pred	-25.54	Pred	N		2	6	0	0	0	0	0	0	0	2	0	0	0	0	0	292.443	293.051	324.254	356.725	389.94	423.589	457.456	491.42	525.399	559.333	593.184	626.929	660.562	694.072
NC(N)=C	179	58.084	C2H6N2	ethene-1,1-diamine	10	4	InChI=1S/C2H6N2/c1-2(3)4/h1,3-4H2	InChIKey=BSGRLBPZSRZQOR-UHFFFAOYSA-N	95.08	Pred	-34.1	Pred	N		2	6	0	0	0	0	0	0	0	2	0	0	0	0	0	136.081	136.625	164.562	193.417	222.81	252.508	282.363	312.265	342.154	371.983	401.718	431.342	460.853	490.239
N\C=C/N	180	58.084	C2H6N2	ethene-1,2-diamine	10	4	InChI=1S/C2H6N2/c3-1-2-4/h1-2H,3-4H2	InChIKey=MLCJWRIUYXIWNU-UHFFFAOYSA-N	110.76	Pred	-24.21	Pred	N		2	6	0	0	0	0	0	0	0	2	0	0	0	0	0	157.034	157.649	189.163	221.757	255.012	288.649	322.493	356.427	390.369	424.272	458.097	491.827	525.44	558.939
CC=NN	181	58.084	C2H6N2	ethylidenehydrazine	10	4	InChI=1S/C2H6N2/c1-2-4-3/h2H,3H2,1H3	InChIKey=SFYLHIMXJQGKGZ-UHFFFAOYSA-N	74	Pred	-75.3	Pred	N		2	6	0	0	0	0	0	0	0	2	0	0	0	0	0	190.728	191.331	222.168	254.115	286.734	319.745	352.952	386.246	419.545	452.795	485.955	519.022	551.965	584.774
C=CNN	182	58.084	C2H6N2	vinylhydrazine	10	4	InChI=1S/C2H6N2/c1-2-4-3/h2,4H,1,3H2	InChIKey=JJVJPJWQXDQCEI-UHFFFAOYSA-N	82.64	Pred	-46.06	Pred	N		2	6	0	0	0	0	0	0	0	2	0	0	0	0	0	237.862	238.471	269.632	301.972	335.028	368.516	402.232	436.058	469.903	503.724	537.462	571.108	604.649	638.066
C1=CS1	183	58.098	C2H2S	thiirene	5	3	InChI=1S/C2H2S/c1-2-3-1/h1-2H	InChIKey=JTQAPFZZCXWQNQ-UHFFFAOYSA-N	55.01	Pred	-71.01	Pred	N		2	2	0	0	0	0	0	0	0	0	0	0	1	0	0	233.037	232.875	225.145	218.516	212.507	206.919	201.652	197.715	198.861	200.06	201.291	202.563	203.856	205.174
CCCC	184	58.124	C4H10	butane	14	4	InChI=1S/C4H10/c1-3-4-2/h3-4H2,1-2H3	InChIKey=IJDNQMDRQITEOD-UHFFFAOYSA-N	-0.5	Exp	-138.3	Exp	Y	(Fuentes et al. 1996, Irwin et al. 2012)	4	10	0	0	0	0	0	0	0	0	0	0	0	0	0	-15.95	-15.208	23.106	63.294	104.661	146.761	189.29	232.051	274.905	317.759	360.55	403.24	445.809	488.228
CC(C)C	185	58.124	C4H10	isobutane	14	4	InChI=1S/C4H10/c1-4(2)3/h4H,1-3H3	InChIKey=NNPPMTNAJDCUHE-UHFFFAOYSA-N	-11.7	Exp	-138.3	Exp	Y	(Fuentes et al. 1996, Gu et al. 2013)	4	10	0	0	0	0	0	0	0	0	0	0	0	0	0	-22.08	-21.324	17.861	58.866	101.005	143.842	187.092	230.552	274.102	317.636	361.106	404.47	447.703	490.794
FC1=CN1	187	59.0434	C2H2FN	2-fluoro-1H-azirine	6	4	InChI=1S/C2H2FN/c3-2-1-4-2/h1,4H	InChIKey=MMNOXUVQNZOIRI-UHFFFAOYSA-N	51.6	Pred	-51.66	Pred	N		2	2	0	0	0	0	1	0	0	1	0	0	0	0	0	244.119	244.267	252.006	260.151	268.546	277.111	285.783	294.52	303.295	312.098	320.907	329.713	338.519	347.316
N1CCO1	188	59.068	C2H5NO	1,2-oxazetidine	9	4	InChI=1S/C2H5NO/c1-2-4-3-1/h3H,1-2H2	InChIKey=XHWNEBDUPVMPKI-UHFFFAOYSA-N	82.34	Pred	-38.09	Pred	N		2	5	0	0	0	0	0	0	0	1	1	0	0	0	0	140.692	141.218	168.339	196.659	225.69	255.133	284.799	314.576	344.377	374.162	403.893	433.546	463.122	492.592
C/C=N/O	189	59.068	C2H5NO	acetaldehyde oxime	9	4	InChI=1S/C2H5NO/c1-2-3-4/h2,4H,1H3	InChIKey=FZENGILVLUJGJX-UHFFFAOYSA-N	115	Exp	45	Exp	Y	(Gu et al. 2013)	2	5	0	0	0	0	0	0	0	1	1	0	0	0	0	49.553	50.037	74.867	100.577	126.814	153.364	180.077	206.858	233.647	260.391	287.076	313.678	340.184	366.592
CC(N)=O	190	59.068	C2H5NO	acetamide	9	4	InChI=1S/C2H5NO/c1-2(3)4/h1H3,(H2,3,4)	InChIKey=DLFVBJFMPXGRIB-UHFFFAOYSA-N	222	Exp	81	Exp	Y	(Irwin et al. 2012, DNP 2017)	2	5	0	0	0	0	0	0	0	1	1	0	0	0	0	-163.571	-163.071	-137.325	-110.684	-83.511	-56.026	-28.369	-0.636	27.105	54.813	82.453	110.02	137.499	164.878
ON1CC1	191	59.068	C2H5NO	aziridin-1-ol	9	4	InChI=1S/C2H5NO/c4-3-1-2-3/h4H,1-2H2	InChIKey=DTEAMMSJXLXUOQ-UHFFFAOYSA-N	187.37	Pred	0.02	Pred	N		2	5	0	0	0	0	0	0	0	1	1	0	0	0	0	130.961	131.477	158.052	185.627	213.777	242.26	270.908	299.621	328.339	357.021	385.632	414.154	442.588	470.923
O=NCC	192	59.068	C2H5NO	nitrosoethane	9	4	InChI=1S/C2H5NO/c1-2-3-4/h2H2,1H3	InChIKey=IFYCAQIXDKZDTB-UHFFFAOYSA-N	2.43	Pred	-80.87	Pred	N		2	5	0	0	0	0	0	0	0	1	1	0	0	0	0	98.177	98.668	123.854	150.016	176.757	203.846	231.108	258.457	285.811	313.137	340.397	367.582	394.675	421.663
O=CNC	193	59.068	C2H5NO	N-methylformamide	9	4	InChI=1S/C2H5NO/c1-3-2-4/h2H,1H3,(H,3,4)	InChIKey=ATHHXGZTWNVVOU-UHFFFAOYSA-N	199.5	Exp	-3.8	Exp	Y	(DNP 2017)	2	5	0	0	0	0	0	0	0	1	1	0	0	0	0	-109.813	-109.304	-83.148	-56.018	-28.298	-0.219	28.054	56.418	84.803	113.168	141.469	169.696	197.84	225.886
C=CNO	194	59.068	C2H5NO	N-vinylhydroxylamine	9	4	InChI=1S/C2H5NO/c1-2-3-4/h2-4H,1H2	InChIKey=DOQRFSPGLXDRPF-UHFFFAOYSA-N	126.24	Pred	-44.55	Pred	N		2	5	0	0	0	0	0	0	0	1	1	0	0	0	0	78.417	78.909	104.233	130.462	157.234	184.316	211.577	238.902	266.248	293.554	320.803	347.968	375.052	402.036
NOC=C	195	59.068	C2H5NO	O-vinylhydroxylamine	9	4	InChI=1S/C2H5NO/c1-2-4-3/h2H,1,3H2	InChIKey=DDBNQTLBNWVNAS-UHFFFAOYSA-N	61.83	Pred	-67.34	Pred	N		2	5	0	0	0	0	0	0	0	1	1	0	0	0	0	101.715	102.215	127.987	154.699	181.974	209.579	237.366	265.231	293.109	320.959	348.75	376.466	404.095	431.627
N(=C/N)\N	196	59.072	CH5N3	formohydrazonamide	9	4	InChI=1S/CH5N3/c2-1-4-3/h1H,3H2,(H2,2,4)	InChIKey=RFZKDTRCZMWOEI-UHFFFAOYSA-N	114.03	Pred	-27.61	Pred	N		1	5	0	0	0	0	0	0	0	3	0	0	0	0	0	212.407	213.069	246.724	281.338	316.509	351.977	387.581	423.217	458.814	494.325	529.728	565.004	600.153	635.155
NC(N)=N	197	59.072	CH5N3	guanidine	9	4	InChI=1S/CH5N3/c2-1(3)4/h(H5,2,3,4)	InChIKey=ZRALSGWEFCBTJO-UHFFFAOYSA-N	149.52	Pred	50	Exp	Y	(Irwin et al. 2012, DNP 2017)	1	5	0	0	0	0	0	0	0	3	0	0	0	0	0	143.162	143.826	177.713	212.486	247.744	283.249	318.849	354.458	390.002	425.453	460.785	495.984	531.034	565.946
SC#N	198	59.086	CHNS	thiocyanic acid	4	3	InChI=1S/CHNS/c2-1-3/h3H	InChIKey=ZMZDMBWJUHKJPS-UHFFFAOYSA-N	130.91	Pred	-53.95	Pred	Y	(DNP 2017)	1	1	0	0	0	0	0	0	0	1	0	0	1	0	0	106.99	106.871	101.235	96.49	92.213	88.246	84.524	82.062	84.636	87.22	89.816	92.414	95.013	97.622
CNCC	199	59.112	C3H9N	N-methylethanamine	13	4	InChI=1S/C3H9N/c1-3-4-2/h4H,3H2,1-2H3	InChIKey=LIWAQLJGPBVORC-UHFFFAOYSA-N	36.5	Exp	-92.86	Pred	Y	(Herrmann and Jüttner 1977)	3	9	0	0	0	0	0	0	0	1	0	0	0	0	0	66.444	67.173	104.809	144.186	184.637	225.734	267.183	308.812	350.488	392.124	433.671	475.09	516.367	557.478
NCCC	200	59.112	C3H9N	propan-1-amine	13	4	InChI=1S/C3H9N/c1-2-3-4/h2-4H2,1H3	InChIKey=WGYKZJWCGVVSQN-UHFFFAOYSA-N	48.5	Exp	-83	Exp	Y	(Herrmann and Jüttner 1977, Wishart et al. 2013)	3	9	0	0	0	0	0	0	0	1	0	0	0	0	0	36.153	36.904	75.537	115.891	157.297	199.341	241.739	284.308	326.928	369.51	412.002	454.37	496.599	538.662
NC(C)C	201	59.112	C3H9N	propan-2-amine	13	4	InChI=1S/C3H9N/c1-3(2)4/h3H,4H2,1-2H3	InChIKey=JJWLVOIRVHMVIS-UHFFFAOYSA-N	31.76	Exp	-95.13	Exp	Y	(Fox and Wallace. 1997)	3	9	0	0	0	0	0	0	0	1	0	0	0	0	0	31.586	32.362	72.254	113.775	156.296	199.409	242.844	286.439	330.064	373.642	417.125	460.473	503.68	546.718
CN(C)C	202	59.112	C3H9N	trimethylamine	13	4	InChI=1S/C3H9N/c1-4(2)3/h1-3H3	InChIKey=GETQZCLCWQTVFV-UHFFFAOYSA-N	2.87	Exp	-117.08	Exp	Y	(Herrmann and Jüttner 1977, Fox and Wallace. 1997, Schöller et al. 1997, Irwin et al. 2012, DNP 2017)	3	9	0	0	0	0	0	0	0	1	0	0	0	0	0	96.135	96.952	139.136	183.017	227.936	273.479	319.36	365.407	411.486	457.523	503.458	549.264	594.914	640.403
B(C)(O)O	205	59.859	CH5BO2	methylboronic acid	9	4	InChI=1S/CH5BO2/c1-2(3)4/h3-4H,1H3	InChIKey=KTMKRRPZPWUYKK-UHFFFAOYSA-N	204.38	Pred	23.16	Pred	N		1	5	0	1	0	0	0	0	0	0	2	0	0	0	0	-571.752	-571.263	-546.372	-520.856	-494.987	-468.931	-442.801	-416.664	-390.558	-364.516	-338.555	-312.678	-286.899	-261.214
FB(C)C	206	59.8784	C2H6BF	fluorodimethylborane	10	4	InChI=1S/C2H6BF/c1-3(2)4/h1-2H3	InChIKey=JHLZWFXOKRZQOT-UHFFFAOYSA-N	-34.66	Pred	-152.77	Pred	N		2	6	0	1	0	0	1	0	0	0	0	0	0	0	0	-378.88	-378.459	-356.601	-333.825	-310.475	-286.761	-262.848	-238.819	-214.752	-190.685	-166.658	-142.678	-118.764	-94.918
FC1=CO1	207	60.0274	C2HFO	2-fluorooxirene	5	4	InChI=1S/C2HFO/c3-2-1-4-2/h1H	InChIKey=YTABAHMOTPRNHB-UHFFFAOYSA-N	16.16	Pred	-101.23	Pred	N		2	1	0	0	0	0	1	0	0	0	1	0	0	0	0	84.188	84.206	85.175	86.247	87.404	88.628	89.907	91.235	92.608	94.006	95.436	96.883	98.355	99.853
P1CC1	208	60.0358	C2H5P	phosphirane	8	3	InChI=1S/C2H5P/c1-2-3-1/h3H,1-2H2	InChIKey=UTMQOVWWMLZKRY-UHFFFAOYSA-N	20.71	Pred	-110.86	Pred	N		2	5	0	0	0	0	0	0	0	0	0	1	0	0	0	144.445	144.678	157.274	171.034	185.502	200.425	215.637	231.024	246.526	262.085	278.75	299.55	320.574	341.376
PC=C	209	60.0358	C2H5P	vinylphosphane	8	3	InChI=1S/C2H5P/c1-2-3/h2H,1,3H2	InChIKey=SCESWTHQFQXGMV-UHFFFAOYSA-N	31.8	Pred	-113.17	Pred	N		2	5	0	0	0	0	0	0	0	0	0	1	0	0	0	90.543	90.747	101.822	113.948	126.741	139.962	153.465	167.144	180.934	194.778	209.726	228.812	248.115	267.195
O1COC1	210	60.052	C2H4O2	1,3-dioxetane	8	4	InChI=1S/C2H4O2/c1-3-2-4-1/h1-2H2	InChIKey=GFAJOMHUNNCCJQ-UHFFFAOYSA-N	48.39	Pred	-87.23	Pred	N		2	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-168.038	-167.614	-145.699	-122.847	-99.44	-75.717	-51.812	-27.826	-3.811	20.19	44.153	68.066	91.909	115.688
O=CCO	211	60.052	C2H4O2	2-hydroxyacetaldehyde	8	4	InChI=1S/C2H4O2/c3-1-2-4/h1,4H,2H2	InChIKey=WGCNASOHLSPBMP-UHFFFAOYSA-N	126.35	Pred	97	Exp	Y	(DNP 2017)	2	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-288.498	-288.13	-269.435	-250.022	-230.183	-210.082	-189.847	-169.542	-149.227	-128.924	-108.671	-88.472	-68.338	-48.274
OC(C)=O	212	60.052	C2H4O2	acetic acid	8	4	InChI=1S/C2H4O2/c1-2(3)4/h1H3,(H,3,4)	InChIKey=QTBSBXVTEAMEQO-UHFFFAOYSA-N	117.9	Exp	16.635	Exp	Y	(Ciolfe et al. 2012, ExPaSy 2015)	2	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-380.906	-380.575	-363.615	-345.989	-327.959	-309.705	-291.319	-272.88	-254.438	-236.018	-217.641	-199.325	-181.075	-162.897
O=COC	213	60.052	C2H4O2	methyl formate	8	4	InChI=1S/C2H4O2/c1-4-2-3/h2H,1H3	InChIKey=TZIHFWKZFHZASV-UHFFFAOYSA-N	28.88	Pred	-99.48	Pred	Y	(The Good Scents Company , Gu et al. 2013)	2	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-300.748	-300.395	-282.312	-263.472	-244.178	-224.604	-204.875	-185.082	-165.264	-145.462	-125.696	-105.984	-86.336	-66.755
C1(NN1)O	214	60.056	CH4N2O	diaziridin-3-ol	8	4	InChI=1S/CH4N2O/c4-1-2-3-1/h1-4H	InChIKey=VKOQFAZFHDCOLA-UHFFFAOYSA-N	160.66	Pred	14.28	Pred	N		1	4	0	0	0	0	0	0	0	2	1	0	0	0	0	183.456	184.014	212.59	242.005	271.871	301.961	332.134	362.313	392.442	422.486	452.429	482.266	511.978	541.567
NNC=O	215	60.056	CH4N2O	formohydrazide	8	4	InChI=1S/CH4N2O/c2-3-1-4/h1H,2H2,(H,3,4)	InChIKey=XZBIXDPGRMLSTC-UHFFFAOYSA-N	206.45	Pred	55	Exp	N		1	4	0	0	0	0	0	0	0	2	1	0	0	0	0	15.654	16.21	44.381	73.415	102.943	132.749	162.688	192.667	222.625	252.527	282.345	312.063	341.681	371.188
C(=N/O)\N	216	60.056	CH4N2O	N'-hydroxyformimidamide	8	4	InChI=1S/CH4N2O/c2-1-3-4/h1,4H,(H2,2,3)	InChIKey=IONSZLINWCGRRI-UHFFFAOYSA-N	155.48	Pred	114.5	Exp	N		1	4	0	0	0	0	0	0	0	2	1	0	0	0	0	94.35	94.897	122.639	151.07	179.885	208.899	237.99	267.087	296.137	325.114	353.994	382.765	411.427	439.973
NCN=O	217	60.056	CH4N2O	nitrosomethanamine	8	4	InChI=1S/CH4N2O/c2-1-3-4/h1-2H2	InChIKey=KNELKVOQONUEJI-UHFFFAOYSA-N	46.53	Pred	-32	Pred	N		1	4	0	0	0	0	0	0	0	2	1	0	0	0	0	173.552	174.107	202.33	231.369	260.865	290.611	320.459	350.33	380.171	409.942	439.618	469.199	498.661	528.01
O=NNC	218	60.056	CH4N2O	N-methylnitrous amide	8	4	InChI=1S/CH4N2O/c1-2-3-4/h1H3,(H,2,4)	InChIKey=CIJBKNZDKBKMFU-UHFFFAOYSA-N	25.96	Pred	-53.3	Pred	N		1	4	0	0	0	0	0	0	0	2	1	0	0	0	0	121.442	121.983	149.708	178.237	207.219	236.451	265.789	295.143	324.465	353.722	382.878	411.94	440.881	469.709
NC(N)=O	219	60.056	CH4N2O	urea	8	4	InChI=1S/CH4N2O/c2-1(3)4/h(H4,2,3,4)	InChIKey=XSQUKJJJFZCRTK-UHFFFAOYSA-N	158.06	Pred	134	Exp	Y	(Irwin et al. 2012, ExPaSy 2015, DNP 2017)	1	4	0	0	0	0	0	0	0	2	1	0	0	0	0	-159.94	-159.381	-130.922	-101.816	-72.351	-42.701	-12.979	16.741	46.422	76.025	105.536	134.948	164.241	193.428
O=C=S	220	60.07	COS	carbon oxide sulfide	3	3	InChI=1S/COS/c2-1-3	InChIKey=JJWKPURADFRFRB-UHFFFAOYSA-N	-50	Exp	-138.8	Exp	Y	(Adams et al. 1979, DNP 2017)	1	0	0	0	0	0	0	0	0	0	1	0	1	0	0	-166.875	-167.056	-176.081	-184.341	-192.214	-199.822	-207.227	-213.375	-214.502	-215.619	-216.723	-217.815	-218.898	-219.963
C(C=CF)	221	60.0714	C3H5F	1-fluoroprop-1-ene	9	4	InChI=1S/C3H5F/c1-2-3-4/h2-3H,1H3	InChIKey=VJGCZWVJDRIHNC-UHFFFAOYSA-N	3.45	Pred	-132.86	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	0	0	0	-138.105	-137.813	-122.58	-106.406	-89.613	-72.413	-54.956	-37.345	-19.645	-1.908	15.832	33.55	51.24	68.883
C(C(F)=C)	222	60.0714	C3H5F	2-fluoroprop-1-ene	9	4	InChI=1S/C3H5F/c1-3(2)4/h1H2,2H3	InChIKey=NGOCAPPEAVAHQM-UHFFFAOYSA-N	-24	Exp	-143.49	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	0	0	0	-157.355	-157.059	-141.619	-125.26	-108.316	-90.99	-73.418	-55.707	-37.917	-20.096	-2.281	15.51	33.273	50.986
C(F)(C=C)	223	60.0714	C3H5F	3-fluoroprop-1-ene	9	4	InChI=1S/C3H5F/c1-2-3-4/h2H,1,3H2	InChIKey=QCMKXHXKNIOBBC-UHFFFAOYSA-N	-3	Exp	-134.29	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	0	0	0	-112.595	-112.307	-97.219	-81.11	-64.347	-47.155	-29.691	-12.064	5.654	23.416	41.178	58.929	76.651	94.32
C(C1)(C1F)	224	60.0714	C3H5F	fluorocyclopropane	9	4	InChI=1S/C3H5F/c4-3-1-2-3/h3H,1-2H2	InChIKey=XAVRRVJJYIFROR-UHFFFAOYSA-N	-0.34	Pred	-122.46	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	0	0	0	-88.769	-88.425	-70.482	-51.478	-31.805	-11.704	8.651	29.165	49.761	70.396	91.025	111.635	132.21	152.74
COCC	225	60.096	C3H8O	methoxyethane	12	4	InChI=1S/C3H8O/c1-3-4-2/h3H2,1-2H3	InChIKey=XOBKSJJDNFUZPF-UHFFFAOYSA-N	7.4	Exp	-113	Exp	N		3	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-117.406	-116.742	-82.509	-46.799	-10.185	26.984	64.451	102.068	139.732	177.36	214.909	252.355	289.674	326.864
OCCC	226	60.096	C3H8O	propan-1-ol	12	4	InChI=1S/C3H8O/c1-2-3-4/h4H,2-3H2,1H3	InChIKey=BDERNNFJNOPAEC-UHFFFAOYSA-N	97.2	Exp	-126.1	Exp	Y	(Griffin et al. 2010, Irwin et al. 2012)	3	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-165.547	-164.907	-132.03	-97.703	-62.485	-26.726	9.33	45.534	81.777	117.989	154.123	190.153	226.063	261.842
OC(C)C	227	60.096	C3H8O	propan-2-ol	12	4	InChI=1S/C3H8O/c1-3(2)4/h3-4H,1-2H3	InChIKey=KFZMGEQAYNKOFK-UHFFFAOYSA-N	82.3	Exp	-89.5	Exp	Y	(Wheatley et al. 1997, Irwin et al. 2012, Papaleo et al. 2013, DNP 2017)	3	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-173.521	-172.852	-138.685	-103.148	-66.775	-29.907	7.238	44.509	81.803	119.062	156.234	193.291	230.222	267.017
CN(N)C	228	60.1	C2H8N2	1,1-dimethylhydrazine	12	4	InChI=1S/C2H8N2/c1-4(2)3/h3H2,1-2H3	InChIKey=RHUYHJGZWVXEHW-UHFFFAOYSA-N	63.9	Exp	-58	Exp	N		2	8	0	0	0	0	0	0	0	2	0	0	0	0	0	210.859	211.716	255.533	300.934	347.278	394.161	441.322	488.599	535.873	583.069	630.144	677.068	723.827	770.403
CNNC	229	60.1	C2H8N2	1,2-dimethylhydrazine	12	4	InChI=1S/C2H8N2/c1-3-4-2/h3-4H,1-2H3	InChIKey=DIIIISSCIXVANO-UHFFFAOYSA-N	81	Exp	-9	Exp	N		2	8	0	0	0	0	0	0	0	2	0	0	0	0	0	215.944	216.778	259.53	303.91	349.271	395.202	441.432	487.788	534.151	580.449	626.622	672.655	718.523	764.211
NCCN	231	60.1	C2H8N2	ethane-1,2-diamine	12	4	InChI=1S/C2H8N2/c3-1-2-4/h1-4H2	InChIKey=PIICEJLVQHRZGT-UHFFFAOYSA-N	117	Exp	11.1	Exp	Y	(Gu et al. 2013)	2	8	0	0	0	0	0	0	0	2	0	0	0	0	0	106.402	107.232	149.86	194.044	239.165	284.827	330.769	376.825	422.886	468.88	514.755	560.484	606.05	651.442
NNCC	232	60.1	C2H8N2	ethylhydrazine	12	4	InChI=1S/C2H8N2/c1-2-4-3/h4H,2-3H2,1H3	InChIKey=WHRIKZCFRVTHJH-UHFFFAOYSA-N	84.48	Pred	-44.64	Pred	Y	(de Lacy Costello et al. 2014)	2	8	0	0	0	0	0	0	0	2	0	0	0	0	0	148.985	149.823	192.859	237.516	283.152	329.367	375.878	422.521	469.182	515.778	562.263	608.601	654.785	700.794
NCNC	233	60.1	C2H8N2	N-methylmethanediamine	12	4	InChI=1S/C2H8N2/c1-4-2-3/h4H,2-3H2,1H3	InChIKey=XOTDURGROKNGTI-UHFFFAOYSA-N	84.48	Pred	-44.64	Pred	N		2	8	0	0	0	0	0	0	0	2	0	0	0	0	0	118.492	119.319	161.899	206.077	251.216	296.911	342.89	388.992	435.098	481.143	527.058	572.838	618.448	663.879
CC=S	234	60.114	C2H4S	ethanethial	7	3	InChI=1S/C2H4S/c1-2-3/h2H,1H3	InChIKey=QJFUMFCCMJJLIE-UHFFFAOYSA-N	101	Pred	101	Exp	Y	(Fox and Wallace. 1997)	2	4	0	0	0	0	0	0	0	0	0	0	1	0	0	51.822	51.834	53.072	55.859	59.524	63.764	68.401	74.39	85.452	96.538	107.622	118.691	129.734	140.75
C1CS1	235	60.114	C2H4S	thiirane	7	3	InChI=1S/C2H4S/c1-2-3-1/h1-2H2	InChIKey=VOVUARRWDCVURC-UHFFFAOYSA-N	56	Exp	-72.37	Pred	N		2	4	0	0	0	0	0	0	0	0	0	0	1	0	0	96.722	96.817	102.436	109.654	117.767	126.461	135.548	145.99	161.506	177.05	192.588	208.108	223.605	239.074
C#CCl	236	60.48	C2HCl	chloroethyne	4	3	InChI=1S/C2HCl/c1-2-3/h1H	InChIKey=DIWKDXFZXXCDLF-UHFFFAOYSA-N	-30	Exp	-126	Exp	N		2	1	0	0	0	1	0	0	0	0	0	0	0	0	0	203.155	203.047	197.687	192.356	187.069	181.832	176.653	171.52	166.442	161.399	156.4	151.429	146.49	141.577
NC(O)=O	237	61.04	CH3NO2	carbamic acid	7	4	InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)	InChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-N	159.34	Pred	25.55	Pred	Y	(Guo et al. 2013)	1	3	0	0	0	0	0	0	0	1	2	0	0	0	0	-352.599	-352.163	-330.185	-307.72	-285.006	-262.168	-239.281	-216.41	-193.57	-170.791	-148.095	-125.47	-102.932	-80.476
O=CNO	239	61.04	CH3NO2	N-hydroxyformamide	7	4	InChI=1S/CH3NO2/c3-1-2-4/h1,4H,(H,2,3)	InChIKey=KDGKTJGPFXIBEB-UHFFFAOYSA-N	240.81	Pred	49.91	Pred	Y	(DNP 2017)	1	3	0	0	0	0	0	0	0	1	2	0	0	0	0	-160.77	-160.344	-138.798	-116.718	-94.338	-71.808	-49.209	-26.6	-4.026	18.5	40.944	63.318	85.608	107.809
C[N+]([O-])=O	240	61.04	CH3NO2	nitromethane	7	4	InChI=1S/CH3NO2/c1-2(3)4/h1H3	InChIKey=LYGJENNIWJXYER-UHFFFAOYSA-N	101.1	Exp	-28.5	Exp	Y	(de Lacy Costello et al. 2014)	1	3	0	0	0	0	0	0	0	1	2	0	0	0	0	-4.053	-3.6	19.59	43.449	67.685	92.126	116.661	141.217	165.758	190.247	214.67	239.019	263.29	287.471
FC1CN1	241	61.0594	C2H4FN	2-fluoroaziridine	8	4	InChI=1S/C2H4FN/c3-2-1-4-2/h2,4H,1H2	InChIKey=CQJIFVPKWFHCOM-UHFFFAOYSA-N	42.9	Pred	-62.96	Pred	N		2	4	0	0	0	0	1	0	0	1	0	0	0	0	0	-8.583	-8.178	12.715	34.546	56.947	79.685	102.605	125.627	148.691	171.747	194.769	217.75	240.672	263.532
NCC(O)	243	61.084	C2H7NO	2-aminoethan-1-ol	11	4	InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2	InChIKey=HZAXFHJVJLSVMW-UHFFFAOYSA-N	170.8	Exp	10.3	Exp	Y	(Irwin et al. 2012, ExPaSy 2015, DNP 2017)	2	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-105.919	-105.226	-69.701	-32.839	4.82	42.939	81.286	119.73	158.179	196.562	234.844	272.998	311.015	348.877
NCOC	244	61.084	C2H7NO	methoxymethanamine	11	4	InChI=1S/C2H7NO/c1-4-2-3/h2-3H2,1H3	InChIKey=KZRAAPTWXAMZHQ-UHFFFAOYSA-N	63.73	Pred	-65.91	Pred	N		2	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-86.214	-85.52	-49.74	-12.59	25.379	63.827	102.519	141.312	180.115	218.86	257.503	296.022	334.405	372.636
CN(O)C	245	61.084	C2H7NO	N,N-dimethylhydroxylamine	11	4	InChI=1S/C2H7NO/c1-3(2)4/h4H,1-2H3	InChIKey=VMESOKCXSYNAKD-UHFFFAOYSA-N	179.77	Pred	108	Exp	N		2	7	0	0	0	0	0	0	0	1	1	0	0	0	0	7.076	7.792	44.479	82.415	121.089	160.172	199.463	238.826	278.173	317.436	356.59	395.604	434.472	473.182
CNOC	246	61.084	C2H7NO	N,O-dimethylhydroxylamine	11	4	InChI=1S/C2H7NO/c1-3-4-2/h3H,1-2H3	InChIKey=KRKPYFLIYNGWTE-UHFFFAOYSA-N	43.62	Pred	-87.08	Pred	N		2	7	0	0	0	0	0	0	0	1	1	0	0	0	0	38.167	38.88	75.565	113.592	152.415	191.695	231.205	270.808	310.406	349.936	389.356	428.647	467.795	506.785
CCNO	247	61.084	C2H7NO	N-ethylhydroxylamine	11	4	InChI=1S/C2H7NO/c1-2-3-4/h3-4H,2H2,1H3	InChIKey=VDUIPQNXOQMTBF-UHFFFAOYSA-N	127.96	Pred	-43.16	Pred	N		2	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-4.507	-3.785	33.079	71.282	110.282	149.748	189.445	229.242	269.038	308.777	348.406	387.912	427.28	466.499
NOCC	248	61.084	C2H7NO	O-ethylhydroxylamine	11	4	InChI=1S/C2H7NO/c1-2-4-3/h2-3H2,1H3	InChIKey=AQFWNELGMODZGC-UHFFFAOYSA-N	63.73	Pred	-65.91	Pred	N		2	7	0	0	0	0	0	0	0	1	1	0	0	0	0	17.704	18.43	55.745	94.406	133.87	173.803	213.973	254.242	294.517	334.726	374.834	414.816	454.654	494.342
N=CN	249	44.057	CH4N2	formimidamide	7	3	InChI=1S/CH4N2/c2-1-3/h1H,(H3,2,3)	InChIKey=PNKUSGQVOMIXLU-UHFFFAOYSA-N	128	Pred	81	Exp	N		1	4	0	0	0	0	0	0	0	2	0	0	0	0	0	156.618	157.019	177.831	199.435	221.52	243.886	266.396	288.986	311.585	334.167	356.699	379.173	401.578	423.909
S=CN	250	61.102	CH3NS	methanethioamide	6	3	InChI=1S/CH3NS/c2-1-3/h1H,(H2,2,3)	InChIKey=CYEBJEDOHLIWNP-UHFFFAOYSA-N	26.5	Pred	26.5	Exp	N		1	3	0	0	0	0	0	0	0	1	0	0	1	0	0	104.701	104.826	111.692	119.964	129.003	138.528	148.379	159.534	175.725	191.907	208.064	224.18	240.259	256.297
O=PC	252	62.0078	CH3OP	methyl(oxo)phosphane	6	3	InChI=1S/CH3OP/c1-3-2/h1H3	InChIKey=XGCRFIXLYQQNSO-UHFFFAOYSA-N	59.39	Pred	-92.37	Pred	N		1	3	0	0	0	0	0	0	0	0	1	1	0	0	0	-273.6	-273.459	-265.754	-257.62	-249.383	-241.225	-233.236	-225.49	-218.018	-210.838	-202.876	-191.086	-179.363	-168.137
C(F)#C(F)	253	62.0188	C2F2	1,2-difluoroethyne	4	4	InChI=1S/C2F2/c3-1-2-4	InChIKey=BWTZYYGAOGUPFQ-UHFFFAOYSA-N	-9.98	Pred	-86.54	Pred	N		2	0	0	0	0	0	2	0	0	0	0	0	0	0	0	8.205	8.145	5.081	1.925	-1.255	-4.424	-7.562	-10.665	-13.726	-16.741	-19.721	-22.66	-25.573	-28.443
C(=O)OO	255	62.024	CH2O3	methaneperoxoic acid	6	4	InChI=1S/CH2O3/c2-1-4-3/h1,3H	InChIKey=SCKXCAADGDQQCS-UHFFFAOYSA-N	127.5	Exp	-46.2	Pred	N		1	2	0	0	0	0	0	0	0	0	3	0	0	0	0	-243.264	-242.955	-227.392	-211.516	-195.474	-179.358	-163.215	-147.083	-130.986	-114.926	-98.926	-82.973	-67.08	-51.252
N[N+](=O)[O-]	257	62.028	H2N2O2	nitramide	6	4	InChI=1S/H2N2O2/c1-2(3)4/h1H2	InChIKey=SFDJOSRHYKHMOK-UHFFFAOYSA-N	524.17	Pred	222.61	Pred	Y	(Mozen 1955)	0	2	0	0	0	0	0	0	0	2	2	0	0	0	0	47.944	48.443	73.631	99.26	125.098	151.016	176.932	202.8	228.595	254.3	279.904	305.41	330.821	356.116
C(=O)C(F)	258	62.0434	C2H3FO	2-fluoroacetaldehyde	7	4	InChI=1S/C2H3FO/c3-1-2-4/h2H,1H2	InChIKey=YYDWYJJLVYDJLV-UHFFFAOYSA-N	36.41	Pred	-105.34	Pred	Y	(O' Hagan et al. 2002)	2	3	0	0	0	0	1	0	0	0	1	0	0	0	0	-310.457	-310.196	-296.897	-282.956	-268.619	-254.027	-239.274	-224.437	-209.553	-194.652	-179.76	-164.89	-150.045	-135.243
FC1CO1	259	62.0434	C2H3FO	2-fluorooxirane	7	4	InChI=1S/C2H3FO/c3-2-1-4-2/h2H,1H2	InChIKey=NRSWGNXBEVDTNI-UHFFFAOYSA-N	7.06	Pred	-112.65	Pred	N		2	3	0	0	0	0	1	0	0	0	1	0	0	0	0	-221.339	-221.059	-206.611	-191.464	-175.891	-160.052	-144.059	-127.979	-111.859	-95.722	-79.593	-63.492	-47.413	-31.379
CPC	260	62.0518	C2H7P	dimethylphosphane	10	3	InChI=1S/C2H7P/c1-3-2/h3H,1-2H3	InChIKey=YOTZYFSGUCFUKA-UHFFFAOYSA-N	10.76	Pred	-126.62	Pred	N		2	7	0	0	0	0	0	0	0	0	0	1	0	0	0	1.291	1.721	24.334	48.351	73.21	98.589	124.281	150.147	176.087	202.05	229.055	260.151	291.407	322.38
CCP	261	62.0518	C2H7P	ethylphosphane	10	3	InChI=1S/C2H7P/c1-2-3/h2-3H2,1H3	InChIKey=JLHMVTORNNQCRM-UHFFFAOYSA-N	33.78	Pred	-111.71	Pred	N		2	7	0	0	0	0	0	0	0	0	0	1	0	0	0	14.165	14.596	37.365	61.6	86.74	112.44	138.473	164.694	191.013	217.348	244.745	276.223	307.87	339.235
O(OC)C	262	62.068	C2H6O2	(methylperoxy)methane	10	4	InChI=1S/C2H6O2/c1-3-4-2/h1-2H3	InChIKey=SRXOCFMDUSFFAK-UHFFFAOYSA-N	14	Exp	-108.71	Pred	Y	(DNP 2017)	2	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-39.23	-38.646	-8.828	22.025	53.487	85.299	117.275	149.319	181.344	213.302	245.167	276.92	308.547	340.048
OCC(O)	263	62.068	C2H6O2	ethane-1,2-diol	10	4	InChI=1S/C2H6O2/c3-1-2-4/h3-4H,1-2H2	InChIKey=LYCAIKOWRPUZTN-UHFFFAOYSA-N	197.3	Exp	-13	Exp	Y	(Irwin et al. 2012, DNP 2017)	2	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-298.895	-298.284	-267.127	-234.919	-202.092	-168.919	-135.572	-102.162	-68.763	-35.419	-2.171	30.97	63.998	96.883
CCOO	264	62.068	C2H6O2	hydroperoxyethane	10	4	InChI=1S/C2H6O2/c1-2-4-3/h3H,2H2,1H3	InChIKey=ILHIHKRJJMKBEE-UHFFFAOYSA-N	95	Exp	-100	Exp	N		2	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-112.381	-111.801	-81.988	-51.151	-19.711	12.074	44.03	76.051	108.064	140.019	171.879	203.633	235.264	266.768
OCOC	265	62.068	C2H6O2	methoxymethanol	10	4	InChI=1S/C2H6O2/c1-4-2-3/h3H,2H2,1H3	InChIKey=VHWYCFISAQVCCP-UHFFFAOYSA-N	90.91	Pred	-69.2	Pred	N		2	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-290.05	-289.44	-258.173	-225.823	-192.84	-159.494	-125.965	-92.366	-58.774	-25.243	8.197	41.532	74.744	107.826
ONCN	266	62.072	CH6N2O	(hydroxyamino)methanamine	10	4	InChI=1S/CH6N2O/c2-1-3-4/h3-4H,1-2H2	InChIKey=WTLWWXPLMBJSPF-UHFFFAOYSA-N	164.63	Pred	3.54	Pred	N		1	6	0	0	0	0	0	0	0	2	1	0	0	0	0	55.382	56.16	95.868	136.761	178.334	220.264	262.362	304.49	346.582	388.57	430.429	472.136	513.692	555.072
C=S=O	268	62.086	CH2OS	methylene-lambda4-sulfanone	5	3	InChI=1S/CH2OS/c1-3-2/h1H2	InChIKey=IWOKCMBOJXYDEE-UHFFFAOYSA-N	102	Pred	-54.54	Pred	N		1	2	0	0	0	0	0	0	0	0	1	0	1	0	0	-3.538	-3.517	-1.919	0.836	4.2	7.955	11.974	17.271	27.592	37.906	48.205	58.486	68.747	78.979
C(CCF)	269	62.0874	C3H7F	1-fluoropropane	11	4	InChI=1S/C3H7F/c1-2-3-4/h2-3H2,1H3	InChIKey=JRHNUZCXXOTJCA-UHFFFAOYSA-N	2.5	Exp	-159	Exp	N		3	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-203.821	-203.28	-175.278	-145.875	-115.59	-84.751	-53.596	-22.262	9.153	40.572	71.95	103.258	134.486	165.616
C(C(F)C)	270	62.0874	C3H7F	2-fluoropropane	11	4	InChI=1S/C3H7F/c1-3(2)4/h3H,1-2H3	InChIKey=PRNZBCYBKGCOFI-UHFFFAOYSA-N	-10	Exp	133.4	Exp	N		3	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-207.137	-206.574	-177.477	-147.052	-115.794	-84.025	-51.953	-19.728	12.565	44.859	77.095	109.266	141.349	173.323
CSC	271	62.13	C2H6S	dimethylsulfane	9	3	InChI=1S/C2H6S/c1-3-2/h1-2H3	InChIKey=QMMFVYPAHWMCMS-UHFFFAOYSA-N	37.3	Exp	-98.3	Exp	Y	(Diaz et al. 2002, Schulz and Dickschat 2007, Irwin et al. 2012, DNP 2017)	2	6	0	0	0	0	0	0	0	0	0	0	1	0	0	7.471	7.768	23.488	40.954	59.398	78.455	97.894	118.664	144.461	170.224	195.93	221.549	247.086	272.525
SCC	272	62.13	C2H6S	ethanethiol	9	3	InChI=1S/C2H6S/c1-2-3/h3H,2H2,1H3	InChIKey=DNJIEGIFACGWOD-UHFFFAOYSA-N	35.1	Exp	-147.8	Exp	Y	(Swiegers and Pretorius 2005)	2	6	0	0	0	0	0	0	0	0	0	0	1	0	0	-2.619	-2.325	13.227	30.635	49.088	68.197	87.718	108.596	134.518	160.417	186.261	212.037	237.729	263.328
C=CCl	273	62.496	C2H3Cl	chloroethene	6	3	InChI=1S/C2H3Cl/c1-2-3/h2H,1H2	InChIKey=BZHJMEDXRYGGRV-UHFFFAOYSA-N	-13.8	Exp	-153.84	Exp	Y	(Gribble 2009)	2	3	0	0	0	1	0	0	0	0	0	0	0	0	0	43.729	43.811	48.316	53.372	58.796	64.472	70.316	76.274	82.312	88.398	94.509	100.636	106.773	112.901
O[N+]([O-])=O	274	63.012	HNO3	nitric acid	5	4	InChI=1S/HNO3/c2-1(3)4/h(H,2,3,4)	InChIKey=GRYLNZFGIOXLOG-UHFFFAOYSA-N	83	Exp	-41.59	Exp	Y	(Guo et al. 2013)	0	1	0	0	0	0	0	0	0	1	3	0	0	0	0	-74.075	-73.673	-53.213	-32.455	-11.568	9.352	30.254	51.11	71.906	92.636	113.287	133.871	154.377	174.811
OCNO	275	63.056	CH5NO2	(hydroxyamino)methanol	9	4	InChI=1S/CH5NO2/c3-1-2-4/h2-4H,1H2	InChIKey=OUGMWBAPHWXBFS-UHFFFAOYSA-N	187.55	Pred	-0.99	Pred	N		1	5	0	0	0	0	0	0	0	1	2	0	0	0	0	-197.91	-197.252	-163.716	-129.258	-94.292	-59.056	-23.714	11.637	46.94	82.147	117.237	152.2	187.021	221.701
NC(F)(C)	277	63.0754	C2H6FN	1-fluoroethan-1-amine	10	4	InChI=1S/C2H6FN/c1-2(3)4/h2H,4H2,1H3	InChIKey=POPFWMPZFYJLRI-UHFFFAOYSA-N	23.51	Pred	-95.97	Pred	N		2	6	0	0	0	0	1	0	0	1	0	0	0	0	0	-187.963	-187.343	-155.557	-122.603	-88.945	-54.877	-20.588	13.796	48.202	82.564	116.852	151.037	185.123	219.085
CNC(F)	278	63.0754	C2H6FN	1-fluoro-N-methylmethanamine	10	4	InChI=1S/C2H6FN/c1-4-2-3/h4H,2H2,1H3	InChIKey=DHQDMYDJNSEKNM-UHFFFAOYSA-N	18.7	Pred	-105.18	Pred	N		2	6	0	0	0	0	1	0	0	1	0	0	0	0	0	-144.951	-144.334	-112.609	-79.617	-45.847	-11.618	22.869	57.467	92.1	126.699	161.225	195.669	230.002	264.218
NC(CF)	279	63.0754	C2H6FN	2-fluoroethan-1-amine	10	4	InChI=1S/C2H6FN/c3-1-2-4/h1-2,4H2	InChIKey=FURHRJBOFNDYTG-UHFFFAOYSA-N	39.47	Pred	-83.81	Pred	N		2	6	0	0	0	0	1	0	0	1	0	0	0	0	0	-139.262	-138.653	-107.395	-74.896	-41.633	-7.919	26.046	60.128	94.244	128.33	162.353	196.28	230.104	263.813
CSN	281	63.118	CH5NS	S-methylthiohydroxylamine	8	3	InChI=1S/CH5NS/c1-3-2/h2H2,1H3	InChIKey=XOVSRHHCHKUFKM-UHFFFAOYSA-N	84.4	Pred	-59.43	Pred	N		1	5	0	0	0	0	0	0	0	1	0	0	1	0	0	72.006	72.342	89.821	108.897	128.823	149.259	170.004	192.02	219.015	245.946	272.788	299.526	326.157	352.671
O=PO	286	63.9798	HO2P	phosphenous acid	4	3	InChI=1S/HO2P/c1-3-2/h(H,1,2)	InChIKey=GQZXNSPRSGFJLY-UHFFFAOYSA-N	480	Pred	90.27	Pred	N		0	1	0	0	0	0	0	0	0	0	2	1	0	0	0	-539.253	-539.18	-535.318	-531.429	-527.705	-524.231	-521.046	-518.181	-515.623	-513.387	-510.382	-503.541	-496.759	-490.467
POC	288	64.0238	CH5OP	methoxyphosphane	8	3	InChI=1S/CH5OP/c1-2-3/h3H2,1H3	InChIKey=JVRGLGIDPIOAFN-UHFFFAOYSA-N	34.8	Pred	-105.94	Pred	N		1	5	0	0	0	0	0	0	0	0	1	1	0	0	0	-143.175	-142.811	-123.774	-103.671	-82.936	-61.826	-40.503	-19.075	2.4	23.87	46.378	72.972	99.734	126.225
OCP	289	64.0238	CH5OP	phosphaneylmethanol	8	3	InChI=1S/CH5OP/c2-1-3/h2H,1,3H2	InChIKey=RDBMUARQWLPMNW-UHFFFAOYSA-N	102.84	Pred	-66.78	Pred	N		1	5	0	0	0	0	0	0	0	0	1	1	0	0	0	-113.379	-113.003	-93.318	-72.586	-51.248	-29.547	-7.638	14.379	36.432	58.481	81.573	108.746	136.087	163.153
C=C(F)(F)	290	64.0348	C2H2F2	1,1-difluoroethene	6	4	InChI=1S/C2H2F2/c1-2(3)4/h1H2	InChIKey=BQCIDUSAKPWEOX-UHFFFAOYSA-N	-85.7	Exp	-144	Exp	N		2	2	0	0	0	0	2	0	0	0	0	0	0	0	0	-314.22	-314.065	-305.918	-297.339	-288.468	-279.395	-270.188	-260.884	-251.519	-242.107	-232.677	-223.234	-213.787	-204.335
C(F)=C(F)	291	64.0348	C2H2F2	1,2-difluoroethene	6	4	InChI=1S/C2H2F2/c3-1-2-4/h1-2H	InChIKey=WFLOTYSKFUPZQB-UHFFFAOYSA-N	-21.66	Pred	-145.53	Pred	N		2	2	0	0	0	0	2	0	0	0	0	0	0	0	0	-299.037	-298.882	-290.992	-282.636	-273.96	-265.062	-256.01	-246.86	-237.638	-228.374	-219.077	-209.77	-200.452	-191.137
O=S=O	292	64.058	O2S	sulfur dioxide	3	3	InChI=1S/O2S/c1-3-2	InChIKey=RAHZWNYVWXNFOC-UHFFFAOYSA-N	-10	Exp	-72	Exp	Y	(Irwin et al. 2012)	0	0	0	0	0	0	0	0	0	0	2	0	1	0	0	-300.106	-300.124	-300.986	-300.963	-300.506	-299.773	-298.833	-296.66	-289.484	-282.313	-275.154	-268.003	-260.855	-253.719
OC(F)(C)	293	64.0594	C2H5FO	1-fluoroethan-1-ol	9	4	InChI=1S/C2H5FO/c1-2(3)4/h2,4H,1H3	InChIKey=OGBOTYGRYZDLMG-UHFFFAOYSA-N	43.84	Pred	-101.26	Pred	N		2	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-403.109	-402.614	-377.267	-351.002	-324.187	-297.055	-269.751	-242.372	-214.981	-187.622	-160.329	-133.108	-105.976	-78.936
OC(CF)	294	64.0594	C2H5FO	2-fluoroethan-1-ol	9	4	InChI=1S/C2H5FO/c3-1-2-4/h4H,1-2H2	InChIKey=GGDYAKVUZMZKRV-UHFFFAOYSA-N	103.5	Exp	-26.4	Exp	N		2	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-356.359	-355.905	-332.553	-308.229	-283.315	-258.042	-232.572	-207.01	-181.423	-155.867	-130.363	-104.926	-79.572	-54.312
COC(F)	295	64.0594	C2H5FO	fluoro(methoxy)methane	9	4	InChI=1S/C2H5FO/c1-4-2-3/h2H2,1H3	InChIKey=BSSAVAPAZUPJLX-UHFFFAOYSA-N	-3.97	Pred	-127.01	Pred	N		2	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-336.418	-335.925	-310.581	-284.22	-257.232	-229.878	-202.313	-174.654	-146.971	-119.306	-91.697	-64.155	-36.698	-9.333
NNC(F)	296	64.0634	CH5FN2	(fluoromethyl)hydrazine	9	4	InChI=1S/CH5FN2/c2-1-4-3/h4H,1,3H2	InChIKey=YAACAJWASBLQKD-UHFFFAOYSA-N	61.91	Pred	-56.57	Pred	N		1	5	0	0	0	0	1	0	0	2	0	0	0	0	0	-59.844	-59.177	-24.979	10.373	46.409	82.827	119.445	156.139	192.825	229.461	266.001	302.431	338.735	374.916
C#CC1=CC1	297	64.087	C5H4	1-ethynylcycloprop-1-ene	9	5	InChI=1S/C5H4/c1-2-5-3-4-5/h1,3H,4H2	InChIKey=QGPULDSMZUQXIB-UHFFFAOYSA-N	67.92	Pred	-59.31	Pred	N		5	4	0	0	0	0	0	0	0	0	0	0	0	0	0	455.335	455.34	455.844	456.902	458.355	460.108	462.08	464.225	466.492	468.854	471.28	473.757	476.274	478.824
C#CC1C=C1	298	64.087	C5H4	3-ethynylcycloprop-1-ene	9	5	InChI=1S/C5H4/c1-2-5-3-4-5/h1,3-5H	InChIKey=JGJOZLNPBMYOLU-UHFFFAOYSA-N	62.76	Pred	-69.2	Pred	N		5	4	0	0	0	0	0	0	0	0	0	0	0	0	0	462.233	462.236	462.842	463.985	465.512	467.324	469.353	471.541	473.846	476.239	478.698	481.202	483.745	486.315
C=C=C=C=C	299	64.087	C5H4	penta-1,2,3,4-tetraene	9	5	InChI=1S/C5H4/c1-3-5-4-2/h1-2H2	InChIKey=UNSWNZFTRPSXHQ-UHFFFAOYSA-N	40.31	Pred	-98.04	Pred	N		5	4	0	0	0	0	0	0	0	0	0	0	0	0	0	474.407	474.4	474.151	474.225	474.566	475.131	475.884	476.766	477.76	478.836	479.964	481.135	482.342	483.571
C=C=CC#C	300	64.087	C5H4	penta-1,2-dien-4-yne	9	5	InChI=1S/C5H4/c1-3-5-4-2/h1,5H,2H2	InChIKey=FPCAUUABCRPODB-UHFFFAOYSA-N	55.2	Pred	-78.38	Pred	N		5	4	0	0	0	0	0	0	0	0	0	0	0	0	0	377.577	377.565	377.421	377.759	378.455	379.439	380.646	382.015	383.518	385.117	386.781	388.5	390.259	392.049
CC#CC#C	301	64.087	C5H4	penta-1,3-diyne	9	5	InChI=1S/C5H4/c1-3-5-4-2/h1H,2H3	InChIKey=VNMDYSSJFJFEQI-UHFFFAOYSA-N	73.42	Pred	-22.39	Pred	N		5	4	0	0	0	0	0	0	0	0	0	0	0	0	0	399.246	399.257	400.129	401.472	403.179	405.185	407.408	409.81	412.351	414.99	417.702	420.468	423.287	426.136
C#CCC#C	302	64.087	C5H4	penta-1,4-diyne	9	5	InChI=1S/C5H4/c1-3-5-4-2/h1-2H,5H2	InChIKey=MDROPVLMRLHTDK-UHFFFAOYSA-N	64.02	Pred	-54.7	Pred	N		5	4	0	0	0	0	0	0	0	0	0	0	0	0	0	421.497	421.498	421.885	422.772	424.04	425.598	427.375	429.327	431.411	433.59	435.843	438.149	440.499	442.88
CCCl	304	64.512	C2H5Cl	chloroethane	8	3	InChI=1S/C2H5Cl/c1-2-3/h2H2,1H3	InChIKey=HRYZWHHZPQKTII-UHFFFAOYSA-N	12.3	Exp	-138.7	Exp	Y	(Ballschmiter 2003)	2	5	0	0	0	1	0	0	0	0	0	0	0	0	0	-58.554	-58.205	-40.226	-21.293	-1.759	18.157	38.296	58.559	78.892	99.234	119.555	139.845	160.083	180.262
NOCF	306	65.0474	CH4FNO	O-(fluoromethyl)hydroxylamine	8	4	InChI=1S/CH4FNO/c2-1-4-3/h1,3H2	InChIKey=YUQGANJJQJORNK-UHFFFAOYSA-N	40.49	Pred	-78.04	Pred	N		1	4	0	0	0	0	1	0	0	1	1	0	0	0	0	-191.953	-191.416	-164.055	-135.812	-107.048	-77.992	-48.797	-19.551	9.683	38.864	67.972	96.986	125.906	154.72
CC#C[N+]#[C-]	307	65.075	C4H3N	1-isocyanoprop-1-yne	8	5	InChI=1S/C4H3N/c1-3-4-5-2/h1H3	InChIKey=QRJFDECOKMVIKS-UHFFFAOYSA-N	14.63	Pred	-66.12	Pred	N		4	3	0	0	0	0	0	0	0	1	0	0	0	0	0	347.98	348.045	351.494	355.268	359.298	363.528	367.911	372.401	376.975	381.608	386.271	390.964	395.678	400.399
[C-]#[N+]C=C=C	308	65.075	C4H3N	1-isocyanopropa-1,2-diene	8	5	InChI=1S/C4H3N/c1-3-4-5-2/h4H,1H2	InChIKey=BUSRRQVCYVJXLI-UHFFFAOYSA-N	-5.05	Pred	-122.54	Pred	N		4	3	0	0	0	0	0	0	0	1	0	0	0	0	0	320.898	320.946	323.516	326.443	329.635	333.027	336.57	340.218	343.947	347.724	351.536	355.374	359.228	363.093
C#CC1=CN1	309	65.075	C4H3N	2-ethynyl-1H-azirine	8	5	InChI=1S/C4H3N/c1-2-4-3-5-4/h1,3,5H	InChIKey=MUFVLIXKFGZEDB-UHFFFAOYSA-N	107.39	Pred	-0.91	Pred	N		4	3	0	0	0	0	0	0	0	1	0	0	0	0	0	552.778	552.806	554.378	556.266	558.382	560.667	563.08	565.571	568.124	570.719	573.331	575.959	578.591	581.226
N#CC#CC	310	65.075	C4H3N	but-2-ynenitrile	8	5	InChI=1S/C4H3N/c1-2-3-4-5/h1H3	InChIKey=WNXDCVVDPKHWMW-UHFFFAOYSA-N	136.77	Pred	-0.52	Pred	N		4	3	0	0	0	0	0	0	0	1	0	0	0	0	0	292.474	292.546	296.326	300.487	304.927	309.592	314.418	319.372	324.415	329.527	334.678	339.87	345.077	350.298
C#CCC#N	311	65.075	C4H3N	but-3-ynenitrile	8	5	InChI=1S/C4H3N/c1-2-3-4-5/h1H,3H2	InChIKey=YXIMMMSICIMRFY-UHFFFAOYSA-N	128.27	Pred	-32.56	Pred	N		4	3	0	0	0	0	0	0	0	1	0	0	0	0	0	306.992	307.044	309.963	313.291	316.919	320.763	324.777	328.907	333.125	337.415	341.734	346.091	350.47	354.868
C1=CC1C#N	312	65.075	C4H3N	cycloprop-2-ene-1-carbonitrile	8	5	InChI=1S/C4H3N/c5-3-4-1-2-4/h1-2,4H	InChIKey=GFKKDWJMXPLWJE-UHFFFAOYSA-N	127.13	Pred	-47.03	Pred	N		4	3	0	0	0	0	0	0	0	1	0	0	0	0	0	351.491	351.555	355.075	359.042	363.307	367.791	372.42	377.161	381.976	386.846	391.746	396.675	401.615	406.559
NCCl	314	65.5	CH4ClN	chloromethanamine	7	3	InChI=1S/CH4ClN/c2-1-3/h1,3H2	InChIKey=RAJISUUPOAJLEQ-UHFFFAOYSA-N	79.76	Pred	-63.02	Pred	N		1	4	0	0	0	1	0	0	0	1	0	0	0	0	0	-29.713	-29.317	-8.925	12.257	33.913	55.851	77.935	100.101	122.274	144.429	166.537	188.59	210.573	232.483
B1=NNC=C1	316	65.87	C2H3BN2	1H-1,2,3-diazaborole	8	5	InChI=1S/C2H3BN2/c1-2-4-5-3-1/h1-2,4H	InChIKey=ZXZMRYBHVYXOPJ-UHFFFAOYSA-N	162.27	Pred	10.8	Pred	N		2	3	0	1	0	0	0	0	0	2	0	0	0	0	0	120.673	121.484	162.361	203.699	245.225	286.781	328.278	369.661	410.899	451.976	492.882	533.621	574.187	614.582
B1=NC=CN1	317	65.87	C2H3BN2	1H-1,3,2-diazaborole	8	5	InChI=1S/C2H3BN2/c1-2-5-3-4-1/h1-2,4H	InChIKey=JBHWFTWMNPYAKF-UHFFFAOYSA-N	97.19	Pred	-8.2	Pred	N		2	3	0	1	0	0	0	0	0	2	0	0	0	0	0	120.673	121.482	162.386	203.787	245.396	287.043	328.642	370.128	411.471	452.661	493.675	534.519	575.198	615.698
C#CB(C)C	321	65.91	C4H7B	ethynyldimethylborane	12	5	InChI=1S/C4H7B/c1-4-5(2)3/h1H,2-3H3	InChIKey=PJKNDTSEEMEQRT-UHFFFAOYSA-N	27.6	Pred	-100.13	Pred	N		4	7	0	1	0	0	0	0	0	0	0	0	0	0	0	201.121	201.441	218.066	235.539	253.573	271.977	290.608	309.375	328.207	347.066	365.909	384.718	403.487	422.195
O=[PH2]O	322	65.9958	H3O2P	phosphinic acid	6	3	InChI=1S/H3O2P/c1-3-2/h3H2,(H,1,2)	InChIKey=ACVYVLVWPXVTIT-UHFFFAOYSA-N	480	Pred	90.27	Pred	N		0	3	0	0	0	0	0	0	0	0	2	1	0	0	0	-484.427	-484.096	-466.855	-448.847	-430.414	-411.746	-392.947	-374.094	-355.22	-336.359	-316.454	-292.455	-268.274	-244.351
PCF	324	66.0152	CH4FP	(fluoromethyl)phosphane	7	3	InChI=1S/CH4FP/c2-1-3/h1,3H2	InChIKey=UCWVGIYVICXULU-UHFFFAOYSA-N	9.59	Pred	-124.12	Pred	N		1	4	0	0	0	0	1	0	0	0	0	1	0	0	0	-152.683	-152.419	-138.36	-123.321	-107.685	-91.678	-75.441	-59.069	-42.619	-26.141	-8.579	13.1	34.977	56.632
C(C(F)F)	325	66.0508	C2H4F2	1,1-difluoroethane	8	4	InChI=1S/C2H4F2/c1-2(3)4/h2H,1H3	InChIKey=NPNPZTNLOVBDOC-UHFFFAOYSA-N	-24.7	Exp	-117	Exp	N		2	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-441.412	-441.03	-421.239	-400.592	-379.412	-357.896	-336.194	-314.382	-292.524	-270.664	-248.826	-227.025	-205.277	-183.588
C(F)(CF)	326	66.0508	C2H4F2	1,2-difluoroethane	8	4	InChI=1S/C2H4F2/c3-1-2-4/h1-2H2	InChIKey=AHFMSNDOYCFEPH-UHFFFAOYSA-N	26	Exp	-145.55	Pred	N		2	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-392.388	-392.015	-372.777	-352.592	-331.817	-310.666	-289.299	-267.804	-246.252	-224.683	-203.136	-181.618	-160.146	-138.732
C#CC1=CO1	327	66.059	C4H2O	2-ethynyloxirene	7	5	InChI=1S/C4H2O/c1-2-4-3-5-4/h1,3H	InChIKey=SVUFOBIDRJMGAN-UHFFFAOYSA-N	74.7	Pred	-49.68	Pred	N		4	2	0	0	0	0	0	0	0	0	1	0	0	0	0	411.55	411.473	407.718	404.067	400.513	397.066	393.714	390.446	387.256	384.123	381.043	378.018	375.028	372.075
N#CC\1/N=C/1	328	66.063	C3H2N2	2H-azirine-2-carbonitrile	7	5	InChI=1S/C3H2N2/c4-1-3-2-5-3/h2-3H	InChIKey=NOZGHLCSOSEBFI-UHFFFAOYSA-N	141.66	Pred	-12.65	Pred	N		3	2	0	0	0	0	0	0	0	2	0	0	0	0	0	496.187	496.305	502.334	508.69	515.239	521.919	528.686	535.498	542.339	549.198	556.054	562.913	569.762	576.595
[C-]#[N+]CC#N	329	66.063	C3H2N2	2-isocyanoacetonitrile	7	5	InChI=1S/C3H2N2/c1-5-3-2-4/h3H2	InChIKey=JZYMPMDJXMQKLT-UHFFFAOYSA-N	74.16	Pred	-74.93	Pred	N		3	2	0	0	0	0	0	0	0	2	0	0	0	0	0	363.35	363.453	368.798	374.425	380.248	386.209	392.255	398.363	404.517	410.681	416.855	423.03	429.202	435.37
N#CCC#N	330	66.063	C3H2N2	malononitrile	7	5	InChI=1S/C3H2N2/c4-2-1-3-5/h1H2	InChIKey=CUONGYYJJVDODC-UHFFFAOYSA-N	218.5	Exp	32	Exp	Y	(de Lacy Costello et al. 2014)	3	2	0	0	0	0	0	0	0	2	0	0	0	0	0	280.951	281.052	286.327	291.924	297.735	303.695	309.763	315.893	322.071	328.283	334.501	340.728	346.961	353.186
SC(F)	331	66.0934	CH3FS	fluoromethanethiol	6	3	InChI=1S/CH3FS/c2-1-3/h3H,1H2	InChIKey=QAELBUPWYLAZOK-UHFFFAOYSA-N	34.6	Pred	-114.27	Pred	N		1	3	0	0	0	0	1	0	0	0	0	0	1	0	0	-172.953	-172.825	-165.95	-157.71	-148.722	-139.26	-129.487	-118.423	-102.322	-86.243	-70.192	-54.177	-38.202	-22.285
C=CC1=CC1	332	66.103	C5H6	1-vinylcycloprop-1-ene	11	5	InChI=1S/C5H6/c1-2-5-3-4-5/h2-3H,1,4H2	InChIKey=CIRQLHNCULZPSO-UHFFFAOYSA-N	57.11	Pred	-86.83	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	0	0	0	348.777	349.024	361.99	375.982	390.638	405.753	421.161	436.76	452.48	468.258	484.065	499.874	515.666	531.437
C=C(C#C)C	333	66.103	C5H6	2-methylbut-1-en-3-yne	11	5	InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3	InChIKey=BOFLDKIFLIFLJA-UHFFFAOYSA-N	32	Exp	-113	Exp	Y	(de Lacy Costello et al. 2014)	5	6	0	0	0	0	0	0	0	0	0	0	0	0	0	300.292	300.571	315.028	330.375	346.325	362.687	379.326	396.143	413.073	430.065	447.08	464.093	481.101	498.074
C=C1CC=C1	334	66.103	C5H6	3-methylenecyclobut-1-ene	11	5	InChI=1S/C5H6/c1-5-3-2-4-5/h2-3H,1,4H2	InChIKey=AQSOFHKMDGNCDW-UHFFFAOYSA-N	57.2	Pred	-87.11	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	0	0	0	297.676	297.941	312.016	327.193	343.075	359.43	376.087	392.936	409.913	426.949	444.007	461.066	478.11	495.121
C=CC1C=C1	335	66.103	C5H6	3-vinylcycloprop-1-ene	11	5	InChI=1S/C5H6/c1-2-5-3-4-5/h2-5H,1H2	InChIKey=AFVXHPBHWSOYEJ-UHFFFAOYSA-N	51.87	Pred	-96.74	Pred	Y	(Brown 2010)	5	6	0	0	0	0	0	0	0	0	0	0	0	0	0	360.796	361.043	374.044	388.038	402.685	417.769	433.135	448.688	464.349	480.07	495.803	511.542	527.259	542.948
C1(C2)=C2CC1	336	66.103	C5H6	bicyclo[2.1.0]pent-1(4)-ene	11	5	InChI=1S/C5H6/c1-2-5-3-4(1)5/h1-3H2	InChIKey=CKOWDYTWJVQGAS-UHFFFAOYSA-N	66.19	Pred	-64.19	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	0	0	0	580.845	581.1	594.721	609.479	624.969	640.937	657.209	673.672	690.256	706.892	723.548	740.2	756.832	773.435
C/1C2C\C=C\12	337	66.103	C5H6	bicyclo[2.1.0]pent-1-ene	11	5	InChI=1S/C5H6/c1-2-5-3-4(1)5/h1,5H,2-3H2	InChIKey=ONHWEKNXUWQYQP-UHFFFAOYSA-N	61.02	Pred	-74.08	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	0	0	0	489.806	490.08	504.651	520.327	536.692	553.513	570.613	587.886	605.271	622.699	640.137	657.567	674.98	692.35
C12=CC1CC2	338	66.103	C5H6	bicyclo[2.1.0]pent-4-ene	11	5	InChI=1S/C5H6/c1-2-5-3-4(1)5/h3-4H,1-2H2	InChIKey=IXKBYNKEOUYFMG-UHFFFAOYSA-N	61.02	Pred	-74.08	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	0	0	0	391.738	392.014	406.534	422.221	438.652	455.567	472.782	490.191	507.712	525.291	542.883	560.468	578.043	595.577
C1C=CC=C1	339	66.103	C5H6	cyclopenta-1,3-diene	11	5	InChI=1S/C5H6/c1-2-4-5-3-1/h1-4H,5H2	InChIKey=ZSWFCLXCOIISFI-UHFFFAOYSA-N	41	Exp	-95.54	Exp	Y	(de Lacy Costello et al. 2014)	5	6	0	0	0	0	0	0	0	0	0	0	0	0	0	177.453	177.738	193.043	209.611	226.991	244.914	263.183	281.683	300.325	319.038	337.794	356.56	375.312	394.045
C#CC1CC1	340	66.103	C5H6	ethynylcyclopropane	11	5	InChI=1S/C5H6/c1-2-5-3-4-5/h1,5H,3-4H2	InChIKey=NPTDXPDGUHAFKC-UHFFFAOYSA-N	59.42	Pred	-70.55	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	0	0	0	329.977	330.23	343.694	358.195	373.375	389.004	404.928	421.048	437.281	453.585	469.912	486.247	502.568	518.862
CC#CC=C	341	66.103	C5H6	pent-1-en-3-yne	11	5	InChI=1S/C5H6/c1-3-5-4-2/h3H,1H2,2H3	InChIKey=FILUFGAZMJGNEN-UHFFFAOYSA-N	59.5	Exp	-49.88	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	0	0	0	281.997	282.206	293.294	305.274	317.867	330.891	344.202	357.706	371.329	385.02	398.737	412.461	426.178	439.87
C=CCC#C	342	66.103	C5H6	pent-1-en-4-yne	11	5	InChI=1S/C5H6/c1-3-5-4-2/h1,4H,2,5H2	InChIKey=LKOBTUTURSPCEE-UHFFFAOYSA-N	42.5	Exp	-82.23	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	0	0	0	308.597	308.818	320.633	333.394	346.789	360.622	374.748	389.065	403.496	418.001	432.528	447.064	461.589	476.088
CC=CC#C	343	66.103	C5H6	pent-3-en-1-yne	11	5	InChI=1S/C5H6/c1-3-5-4-2/h1,4-5H,2H3	InChIKey=XAJOPMVSQIBJCW-UHFFFAOYSA-N	52.2	Exp	-81.04	Pred	Y	(Tirillini et al. 2000)	5	6	0	0	0	0	0	0	0	0	0	0	0	0	0	289.69	289.914	301.633	314.282	327.562	341.279	355.282	369.486	383.809	398.198	412.619	427.042	441.455	455.846
C=CC=C=C	344	66.103	C5H6	penta-1,2,4-triene	11	5	InChI=1S/C5H6/c1-3-5-4-2/h3,5H,1-2H2	InChIKey=FNQQBQSISCLVNQ-UHFFFAOYSA-N	44.19	Pred	-105.96	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	0	0	0	259.402	259.644	272.295	285.894	300.135	314.82	329.798	344.975	360.272	375.641	391.033	406.428	421.815	437.181
C1=CC12CC2	345	66.103	C5H6	spiro[2.2]pent-1-ene	11	5	InChI=1S/C5H6/c1-2-5(1)3-4-5/h1-2H,3-4H2	InChIKey=YGSMGHRVKGFZPG-UHFFFAOYSA-N	49.69	Pred	-71.7	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	0	0	0	393.257	393.532	408.009	423.533	439.725	456.357	473.268	490.366	507.564	524.819	542.088	559.348	576.599	593.813
C=C=C1CC1	346	66.103	C5H6	vinylidenecyclopropane	11	5	InChI=1S/C5H6/c1-2-5-3-4-5/h1,3-4H2	InChIKey=HFQASYJFLBWTOZ-UHFFFAOYSA-N	53.52	Pred	-83.55	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	0	0	0	309.224	309.482	323.054	337.62	352.832	368.482	384.425	400.553	416.795	433.101	449.43	465.761	482.077	498.365
OCCl	347	66.484	CH3ClO	chloromethanol	6	3	InChI=1S/CH3ClO/c2-1-3/h3H,1H2	InChIKey=BCUPGIHTCQJCSI-UHFFFAOYSA-N	106.3	Pred	-66.49	Pred	N		1	3	0	0	0	1	0	0	0	0	1	0	0	0	0	-200.003	-199.719	-185.101	-169.944	-154.468	-138.8	-123.039	-107.229	-91.411	-75.609	-59.838	-44.109	-28.427	-12.792
NC(F)(F)	349	67.0388	CH3F2N	difluoromethanamine	7	4	InChI=1S/CH3F2N/c2-1(3)4/h1H,4H2	InChIKey=ULCQLKLSKPUXQR-UHFFFAOYSA-N	-0.99	Pred	-108.47	Pred	N		1	3	0	0	0	0	2	0	0	1	0	0	0	0	0	-381.364	-380.916	-357.926	-334.264	-310.2	-285.918	-261.521	-237.081	-212.646	-188.244	-163.895	-139.611	-115.39	-91.256
[N-]=[N+]=CC#N	351	67.051	C2HN3	2-diazoacetonitrile	6	5	InChI=1S/C2HN3/c3-1-2-5-4/h2H	InChIKey=MNQLVKDZYHGRNW-UHFFFAOYSA-N	373.03	Pred	148.69	Pred	N		2	1	0	0	0	0	0	0	0	3	0	0	0	0	0	403.394	403.551	411.453	419.498	427.628	435.804	443.999	452.199	460.399	468.595	476.763	484.917	493.052	501.163
N1C=CC=C1	352	67.091	C4H5N	1H-pyrrole	10	5	InChI=1S/C4H5N/c1-2-4-5-3-1/h1-5H	InChIKey=KAESVJOAVNADME-UHFFFAOYSA-N	129.7	Exp	-23.4	Exp	Y	(Jerkovi? et al. 2006)	4	5	0	0	0	0	0	0	0	1	0	0	0	0	0	164.819	165.167	183.263	202.501	222.453	242.865	263.558	284.422	305.387	326.4	347.418	368.425	389.409	410.351
C#CC1CN1	353	67.091	C4H5N	2-ethynylaziridine	10	5	InChI=1S/C4H5N/c1-2-4-3-5-4/h1,4-5H,3H2	InChIKey=QDYWNLSULCXJQT-UHFFFAOYSA-N	99.38	Pred	-12.01	Pred	N		4	5	0	0	0	0	0	0	0	1	0	0	0	0	0	345.967	346.28	362.554	379.741	397.503	415.635	433.989	452.479	471.047	489.642	508.228	526.799	545.339	563.831
C=CC1=CN1	354	67.091	C4H5N	2-vinyl-1H-azirine	10	5	InChI=1S/C4H5N/c1-2-4-3-5-4/h2-3,5H,1H2	InChIKey=YSQLYPJSYGUNIV-UHFFFAOYSA-N	97.2	Pred	-28.25	Pred	N		4	5	0	0	0	0	0	0	0	1	0	0	0	0	0	378.128	378.431	394.104	410.634	427.708	445.127	462.763	480.527	498.352	516.203	534.038	551.854	569.629	587.358
C=CC[N+]#[C-]	355	67.091	C4H5N	3-isocyanoprop-1-ene	10	5	InChI=1S/C4H5N/c1-3-4-5-2/h3H,1,4H2	InChIKey=LXJDXBGQVSHLOJ-UHFFFAOYSA-N	-7.26	Pred	-126.44	Pred	N		4	5	0	0	0	0	0	0	0	1	0	0	0	0	0	237.901	238.182	252.68	268.013	283.897	300.135	316.601	333.2	349.864	366.563	383.248	399.913	416.546	433.128
C1(N2)=C2CC1	356	67.091	C4H5N	5-azabicyclo[2.1.0]pent-1(4)-ene	10	5	InChI=1S/C4H5N/c1-2-4-3(1)5-4/h5H,1-2H2	InChIKey=CRAGJMLKBFRPTO-UHFFFAOYSA-N	105.76	Pred	-5.76	Pred	N		4	5	0	0	0	0	0	0	0	1	0	0	0	0	0	724.216	724.537	741.342	759.06	777.342	795.961	814.779	833.708	852.68	871.659	890.612	909.522	928.388	947.196
C/C=C\C#N	357	67.091	C4H5N	but-2-enenitrile	10	5	InChI=1S/C4H5N/c1-2-3-4-5/h2-3H,1H3	InChIKey=NKKMVIVFRUYPLQ-UHFFFAOYSA-N	120	Exp	-51.5	Exp	Y	(de Lacy Costello et al. 2014)	4	5	0	0	0	0	0	0	0	1	0	0	0	0	0	181.531	181.807	196.079	211.197	226.858	242.886	259.138	275.528	291.999	308.505	324.997	341.48	357.927	374.326
N#CCC=C	358	67.091	C4H5N	but-3-enenitrile	10	5	InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2	InChIKey=SJNALLRHIVGIBI-UHFFFAOYSA-N	119	Exp	-87	Exp	Y	(Krul et al. 2002, Tanii et al. 2004)	4	5	0	0	0	0	0	0	0	1	0	0	0	0	0	199.379	199.658	214.214	229.616	245.574	261.89	278.439	295.123	311.888	328.683	345.474	362.247	378.989	395.685
N#CC1CC1	359	67.091	C4H5N	cyclopropanecarbonitrile	10	5	InChI=1S/C4H5N/c5-3-4-1-2-4/h4H,1-2H2	InChIKey=AUQDITHEDVOTCU-UHFFFAOYSA-N	135.1	Exp	-48.29	Pred	N		4	5	0	0	0	0	0	0	0	1	0	0	0	0	0	228.446	228.757	245.106	262.387	280.259	298.508	316.986	335.603	354.294	373.016	391.737	410.428	429.095	447.714
[C-]#[N+]C1CC1	360	67.091	C4H5N	isocyanocyclopropane	10	5	InChI=1S/C4H5N/c1-5-4-2-3-4/h4H,2-3H2	InChIKey=AMIXWJQKUQVEEC-UHFFFAOYSA-N	-0.49	Pred	-114.61	Pred	N		4	5	0	0	0	0	0	0	0	1	0	0	0	0	0	257.999	258.309	274.476	291.551	309.186	327.181	345.387	363.727	382.125	400.545	418.952	437.335	455.676	473.968
CC(C#N)=C	361	67.091	C4H5N	methacrylonitrile	10	5	InChI=1S/C4H5N/c1-4(2)3-5/h1H2,2H3	InChIKey=GYCMBHHDWRMZGG-UHFFFAOYSA-N	90.3	Exp	-35.8	Exp	Y	(Gu et al. 2013, de Lacy Costello et al. 2014)	4	5	0	0	0	0	0	0	0	1	0	0	0	0	0	208.786	209.223	231.711	254.991	278.785	302.913	327.26	351.727	376.267	400.834	425.391	449.925	474.418	498.877
C=CB(C)C	369	67.926	C4H9B	dimethyl(vinyl)borane	14	5	InChI=1S/C4H9B/c1-4-5(2)3/h4H,1H2,2-3H3	InChIKey=BJZRMJYVZYZPMM-UHFFFAOYSA-N	16.19	Pred	-127.83	Pred	N		4	9	0	1	0	0	0	0	0	0	0	0	0	0	0	94.571	95.135	124.299	154.784	186.107	217.949	250.085	282.39	314.749	347.099	379.392	411.608	443.72	475.729
OC(F)(F)	370	68.0228	CH2F2O	difluoromethanol	6	4	InChI=1S/CH2F2O/c2-1(3)4/h1,4H	InChIKey=FMLSOUMOHNIGAA-UHFFFAOYSA-N	19.97	Pred	-113.57	Pred	N		1	2	0	0	0	0	2	0	0	0	1	0	0	0	0	-623.9	-623.564	-606.505	-588.993	-571.219	-553.294	-535.303	-517.285	-499.268	-481.278	-463.323	-445.413	-427.543	-409.729
O=C=C=C=O	371	68.031	C3O2	propa-1,2-diene-1,3-dione	5	5	InChI=1S/C3O2/c4-2-1-3-5	InChIKey=GNEVIACKFGQMHB-UHFFFAOYSA-N	6.8	Exp	-107	Exp	N		3	0	0	0	0	0	0	0	0	0	2	0	0	0	0	-110.355	-110.462	-115.953	-121.593	-127.289	-132.99	-138.666	-144.312	-149.904	-155.462	-160.979	-166.454	-171.893	-177.296
N#CN=C=O	372	68.035	C2N2O	cyanic isocyanate	5	5	InChI=1S/C2N2O/c3-1-4-2-5	InChIKey=BWOVZCWSJFYBRM-UHFFFAOYSA-N	139.27	Pred	-16.63	Pred	N		2	0	0	0	0	0	0	0	0	2	1	0	0	0	0	101.426	101.468	103.55	105.568	107.55	109.51	111.476	113.435	115.409	117.387	119.367	121.362	123.366	125.369
C#C(C#CF)	373	68.0504	C4HF	1-fluorobuta-1,3-diyne	6	5	InChI=1S/C4HF/c1-2-3-4-5/h1H	InChIKey=XLMVPPCMRBLRSB-UHFFFAOYSA-N	50.49	Pred	-34.42	Pred	N		4	1	0	0	0	0	1	0	0	0	0	0	0	0	0	304.282	304.126	296.33	288.429	280.511	272.642	264.837	257.105	249.451	241.864	234.345	226.886	219.477	212.125
C#COC=C	374	68.075	C4H4O	(ethynyloxy)ethene	9	5	InChI=1S/C4H4O/c1-3-5-4-2/h1,4H,2H2	InChIKey=CXKWXYISKZVUBR-UHFFFAOYSA-N	54.15	Pred	-76.46	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	0	0	0	227.721	227.892	236.578	245.791	255.348	265.151	275.116	285.188	295.32	305.495	315.679	325.865	336.04	346.203
C#CC1CO1	375	68.075	C4H4O	2-ethynyloxirane	9	5	InChI=1S/C4H4O/c1-2-4-3-5-4/h1,4H,3H2	InChIKey=WYFBDQAYFMKCER-UHFFFAOYSA-N	66.28	Pred	-60.9	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	0	0	0	230.142	230.329	240.107	250.557	261.438	272.616	283.98	295.472	307.045	318.653	330.279	341.915	353.542	365.147
O=C\1/C=C/1C	376	68.075	C4H4O	2-methylcycloprop-2-en-1-one	9	5	InChI=1S/C4H4O/c1-3-2-4(3)5/h2H,1H3	InChIKey=RPXKJTRXDSLNMW-UHFFFAOYSA-N	103.99	Pred	-43.79	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	0	0	0	142.568	142.735	151.639	161.16	171.104	181.333	191.753	202.3	212.921	223.585	234.264	244.949	255.622	266.28
O1C23CC13C2	377	68.075	C4H4O	2-oxatricyclo[1.1.1.0(1,3)]pentane	9	5	InChI=1S/C4H4O/c1-3-2-4(1,3)5-3/h1-2H2	InChIKey=XZQCDHMVCQPVEE-UHFFFAOYSA-N	36.81	Pred	-41.99	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	0	0	0	101.662	101.869	112.335	123.08	134.04	145.169	156.406	167.716	179.073	190.45	201.821	213.182	224.532	235.847
C=CC1=CO1	378	68.075	C4H4O	2-vinyloxirene	9	5	InChI=1S/C4H4O/c1-2-4-3-5-4/h2-3H,1H2	InChIKey=CMPBOZHPRLJNDP-UHFFFAOYSA-N	63.99	Pred	-77.17	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	0	0	0	273.435	273.61	282.667	292.287	302.282	312.533	322.949	333.476	344.068	354.692	365.325	375.957	386.576	397.171
C1(O2)=C2CC1	379	68.075	C4H4O	5-oxabicyclo[2.1.0]pent-1(4)-ene	9	5	InChI=1S/C4H4O/c1-2-4-3(1)5-4/h1-2H2	InChIKey=SRGCBRJIRLYDOR-UHFFFAOYSA-N	72.98	Pred	-54.56	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	0	0	0	318.652	318.87	330.126	342.04	354.356	366.921	379.645	392.457	405.326	418.207	431.088	443.952	456.791	469.61
O=CC#CC	381	68.075	C4H4O	but-2-ynal	9	5	InChI=1S/C4H4O/c1-2-3-4-5/h4H,1H3	InChIKey=REJPDMLLCDXIOV-UHFFFAOYSA-N	102.39	Pred	-22.05	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	0	0	0	95.069	95.232	103.53	112.413	121.694	131.261	141.03	150.925	160.901	170.931	180.979	191.037	201.089	211.127
C#CC(C)=O	382	68.075	C4H4O	but-3-yn-2-one	9	5	InChI=1S/C4H4O/c1-3-4(2)5/h1H,2H3	InChIKey=XRGPFNGLRSIPSA-UHFFFAOYSA-N	84	Exp	-54.44	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	0	0	0	89.316	89.477	97.919	106.909	116.266	125.873	135.662	145.557	155.523	165.534	175.558	185.581	195.592	205.597
O=CCC#C	383	68.075	C4H4O	but-3-ynal	9	5	InChI=1S/C4H4O/c1-2-3-4-5/h1,4H,3H2	InChIKey=OGQNOIVDVXRWRE-UHFFFAOYSA-N	93.4	Pred	-54.24	Pred	Y	(Wishart et al. 2013)	4	4	0	0	0	0	0	0	0	0	1	0	0	0	0	104.893	105.058	113.722	122.982	132.647	142.585	152.709	162.956	173.279	183.647	194.033	204.42	214.798	225.168
O=C=C=CC	384	68.075	C4H4O	buta-1,2-dien-1-one	9	5	InChI=1S/C4H4O/c1-2-3-4-5/h2H,1H3	InChIKey=YWAAKSBJISUYNU-UHFFFAOYSA-N	18.83	Pred	-106.03	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	0	0	0	84.011	84.169	92.418	101.256	110.497	120.031	129.769	139.637	149.596	159.604	169.634	179.679	189.712	199.742
O=CC=C=C	385	68.075	C4H4O	buta-2,3-dienal	9	5	InChI=1S/C4H4O/c1-2-3-4-5/h3-4H,1H2	InChIKey=OYBQILSQCOWJHL-UHFFFAOYSA-N	84.94	Pred	-77.82	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	0	0	0	55.097	55.27	64.233	73.783	83.734	93.968	104.391	114.939	125.563	136.233	146.92	157.608	168.291	178.96
C1C=CC1=O	386	68.075	C4H4O	cyclobut-2-en-1-one	9	5	InChI=1S/C4H4O/c5-4-2-1-3-4/h1-2H,3H2	InChIKey=DFLRGCFWSRELEL-UHFFFAOYSA-N	108.22	Pred	-50.58	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	0	0	0	81.715	81.915	92.571	103.983	115.868	128.065	140.471	153.001	165.616	178.272	190.942	203.614	216.283	228.93
O=CC=1CC=1	387	68.075	C4H4O	cycloprop-1-ene-1-carbaldehyde	9	5	InChI=1S/C4H4O/c5-3-4-1-2-4/h1,3H,2H2	InChIKey=DNFUTEXWYLMSIZ-UHFFFAOYSA-N	95.1	Pred	-69.12	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	0	0	0	182.458	182.636	192.067	202.163	212.686	223.51	234.521	245.657	256.869	268.12	279.387	290.65	301.917	313.152
O=CC\1/C=C/1	388	68.075	C4H4O	cycloprop-2-ene-1-carbaldehyde	9	5	InChI=1S/C4H4O/c5-3-4-1-2-4/h1-4H	InChIKey=XWTYFWLGFNQPJP-UHFFFAOYSA-N	92.19	Pred	-68.73	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	0	0	0	174.95	175.13	184.486	194.482	204.899	215.597	226.473	237.469	248.53	259.63	270.739	281.842	292.937	304.014
O=C=C1CC1	389	68.075	C4H4O	cyclopropylidenemethanone	9	5	InChI=1S/C4H4O/c5-3-4-1-2-4/h1-2H2	InChIKey=IDITVISEENJSMD-UHFFFAOYSA-N	24.36	Pred	-88.86	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	0	0	0	71.905	72.099	82.241	93.072	104.362	115.965	127.773	139.726	151.765	163.857	175.974	188.097	200.219	212.33
O1C=CC=C1	390	68.075	C4H4O	furan	9	5	InChI=1S/C4H4O/c1-2-4-5-3-1/h1-4H	InChIKey=YLQBMQCUIZJEEH-UHFFFAOYSA-N	31.5	Exp	-85.6	Exp	Y	(Papaleo et al. 2013)	4	4	0	0	0	0	0	0	0	0	1	0	0	0	0	1.984	2.222	14.612	27.916	41.79	56.043	70.534	85.182	99.928	114.732	129.559	144.396	159.231	174.052
C1=NC=CN1	391	68.079	C3H4N2	1H-imidazole	9	5	InChI=1S/C3H4N2/c1-2-5-3-4-1/h1-3H,(H,4,5)	InChIKey=RAXXELZNTBOGNW-UHFFFAOYSA-N	257	Exp	90.5	Exp	Y	(Hayman and Gray 1987, Wishart et al. 2013)	3	4	0	0	0	0	0	0	0	2	0	0	0	0	0	191.187	191.583	212.033	233.497	255.56	277.979	300.601	323.325	346.096	368.864	391.61	414.31	436.954	459.543
N1N=CC=C1	392	68.079	C3H4N2	1H-pyrazole	9	5	InChI=1S/C3H4N2/c1-2-4-5-3-1/h1-3H,(H,4,5)	InChIKey=WTKZEGDFNFYCGP-UHFFFAOYSA-N	187	Exp	68	Exp	Y	(Blair and Sperry 2013)	3	4	0	0	0	0	0	0	0	2	0	0	0	0	0	238.089	238.485	258.961	280.456	302.556	325.018	347.682	370.46	393.288	416.114	438.917	461.675	484.381	507.036
C=NCC#N	393	68.079	C3H4N2	2-(methyleneamino)acetonitrile	9	5	InChI=1S/C3H4N2/c1-5-3-2-4/h1,3H2	InChIKey=GFZMFCVDDFHSJK-UHFFFAOYSA-N	129	Pred	129	Exp	N		3	4	0	0	0	0	0	0	0	2	0	0	0	0	0	280.871	281.223	299.554	318.614	338.124	357.909	377.855	397.871	417.919	437.959	457.961	477.918	497.816	517.656
N#CC(=C)N	394	68.079	C3H4N2	2-aminoacrylonitrile	9	5	InChI=1S/C3H4N2/c1-3(5)2-4/h1,5H2	InChIKey=ZFFWIOSEDOAZAY-UHFFFAOYSA-N	149.72	Pred	-21.65	Pred	Y	(Gu et al. 2013)	3	4	0	0	0	0	0	0	0	2	0	0	0	0	0	234.219	234.569	252.362	270.712	289.404	308.311	327.333	346.412	365.498	384.576	403.616	422.601	441.528	460.394
N#C\C=C\N	395	68.079	C3H4N2	3-aminoacrylonitrile	9	5	InChI=1S/C3H4N2/c4-2-1-3-5/h1-2H,4H2	InChIKey=RORTUEWWZUJHTM-UHFFFAOYSA-N	164	Pred	-12.16	Pred	N		3	4	0	0	0	0	0	0	0	2	0	0	0	0	0	200.751	201.096	218.821	237.161	255.886	274.858	293.968	313.159	332.376	351.591	370.769	389.907	408.995	428.022
[N-]=[N+]=CC=C	396	68.079	C3H4N2	3-diazoprop-1-ene	9	5	InChI=1S/C3H4N2/c1-2-3-5-4/h2-3H,1H2	InChIKey=AJYIGJXFGZQYHI-UHFFFAOYSA-N	336.94	Pred	120.74	Pred	N		3	4	0	0	0	0	0	0	0	2	0	0	0	0	0	368.836	369.187	387.199	405.888	424.995	444.368	463.881	483.472	503.092	522.706	542.288	561.821	581.3	600.719
C1C=NC=N1	397	68.079	C3H4N2	4H-imidazole	9	5	InChI=1S/C3H4N2/c1-2-5-3-4-1/h1,3H,2H2	InChIKey=LGRQUXHYJBFGTM-UHFFFAOYSA-N	100.65	Pred	-22.37	Pred	N		3	4	0	0	0	0	0	0	0	2	0	0	0	0	0	272.005	272.396	292.707	314.001	335.858	358.054	380.429	402.898	425.39	447.88	470.321	492.719	515.061	537.332
C1C=NN=C1	398	68.079	C3H4N2	4H-pyrazole	9	5	InChI=1S/C3H4N2/c1-2-4-5-3-1/h2-3H,1H2	InChIKey=NILYRCYRBPDITI-UHFFFAOYSA-N	100.65	Pred	-22.37	Pred	N		3	4	0	0	0	0	0	0	0	2	0	0	0	0	0	327.276	327.675	348.442	370.176	392.471	415.095	437.896	460.782	483.697	506.6	529.465	552.28	575.029	597.71
N#CN1CC1	399	68.079	C3H4N2	aziridine-1-carbonitrile	9	5	InChI=1S/C3H4N2/c4-3-5-1-2-5/h1-2H2	InChIKey=QVDCANBBJMFTOO-UHFFFAOYSA-N	134.61	Pred	-12.67	Pred	N		3	4	0	0	0	0	0	0	0	2	0	0	0	0	0	367.829	368.194	387.173	406.95	427.192	447.712	468.382	489.121	509.884	530.638	551.345	572.011	592.609	613.146
C1C(N1)C#N	400	68.079	C3H4N2	aziridine-2-carbonitrile	9	5	InChI=1S/C3H4N2/c4-1-3-2-5-3/h3,5H,2H2	InChIKey=PGZUFTROELAOMP-UHFFFAOYSA-N	160.19	Pred	9.12	Pred	N		3	4	0	0	0	0	0	0	0	2	0	0	0	0	0	349.888	350.255	369.268	389.1	409.423	430.041	450.824	471.688	492.582	513.472	534.322	555.129	575.883	596.576
C=CNC#N	401	68.079	C3H4N2	N-vinylcyanamide	9	5	InChI=1S/C3H4N2/c1-2-5-3-4/h2,5H,1H2	InChIKey=KHCDHZHDHPXIHE-UHFFFAOYSA-N	138.36	Pred	-33.29	Pred	N		3	4	0	0	0	0	0	0	0	2	0	0	0	0	0	266.898	267.25	285.144	303.673	322.594	341.764	361.068	380.442	399.843	419.229	438.587	457.893	477.145	496.336
CC(C1)=C1C	402	68.119	C5H8	1,2-dimethylcycloprop-1-ene	13	5	InChI=1S/C5H8/c1-4-3-5(4)2/h3H2,1-2H3	InChIKey=QWKHRBFLFYXNDY-UHFFFAOYSA-N	56.83	Pred	-79.78	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	263.038	263.503	287.562	312.94	339.167	365.944	393.058	420.364	447.761	475.187	502.583	529.925	557.203	584.394
CC1=CC1C	403	68.119	C5H8	1,3-dimethylcycloprop-1-ene	13	5	InChI=1S/C5H8/c1-4-3-5(4)2/h3-4H,1-2H3	InChIKey=SSFOZRFKIOXSEL-UHFFFAOYSA-N	51.59	Pred	-89.69	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	270.839	271.295	295.045	320.124	346.048	372.516	399.317	426.305	453.383	480.485	507.558	534.576	561.526	588.389
CCC1=CC1	404	68.119	C5H8	1-ethylcycloprop-1-ene	13	5	InChI=1S/C5H8/c1-2-5-3-4-5/h3H,2,4H2,1H3	InChIKey=QHFUTZLUZYEBIN-UHFFFAOYSA-N	59.02	Pred	-85.39	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	277.557	278.018	301.96	327.3	353.534	380.331	407.473	434.819	462.262	489.732	517.182	544.576	571.909	599.147
C=C1CC1C	405	68.119	C5H8	1-methyl-2-methylenecyclopropane	13	5	InChI=1S/C5H8/c1-4-3-5(4)2/h5H,1,3H2,2H3	InChIKey=PKCSMQZDZICOIA-UHFFFAOYSA-N	43.96	Pred	-91.71	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	203.007	203.495	228.907	255.727	283.435	311.716	340.338	369.169	398.096	427.051	455.988	484.872	513.685	542.418
CC12CC2C1	406	68.119	C5H8	1-methylbicyclo[1.1.0]butane	13	5	InChI=1S/C5H8/c1-5-2-4(5)3-5/h4H,2-3H2,1H3	InChIKey=XWWLRTHZWLTSNA-UHFFFAOYSA-N	36.31	Pred	-76.34	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	308.919	309.419	335.315	362.661	390.909	419.722	448.869	478.207	507.635	537.082	566.498	595.859	625.145	654.337
CC1=CCC1	407	68.119	C5H8	1-methylcyclobut-1-ene	13	5	InChI=1S/C5H8/c1-5-3-2-4-5/h3H,2,4H2,1H3	InChIKey=AVPHQXWAMGTQPF-UHFFFAOYSA-N	61.36	Pred	-86.47	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	205.074	205.577	231.717	259.351	287.924	317.093	346.617	376.353	406.188	436.059	465.902	495.697	525.419	555.064
CC1(C)C=C1	408	68.119	C5H8	3,3-dimethylcycloprop-1-ene	13	5	InChI=1S/C5H8/c1-5(2)3-4-5/h3-4H,1-2H3	InChIKey=ZHYHTHWCDOOOJU-UHFFFAOYSA-N	40.11	Pred	-87.35	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	280.547	281.027	305.862	331.98	358.912	386.354	414.101	442.022	470.022	498.03	526.009	553.928	581.769	609.512
CCC1C=C1	409	68.119	C5H8	3-ethylcycloprop-1-ene	13	5	InChI=1S/C5H8/c1-2-5-3-4-5/h3-5H,2H2,1H3	InChIKey=KJHTVSNKTVUVIG-UHFFFAOYSA-N	53.8	Pred	-95.3	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	282.932	283.38	306.544	331.108	356.555	382.569	408.924	435.473	462.12	488.794	515.436	542.034	568.559	594.996
CC(C#C)C	410	68.119	C5H8	3-methylbut-1-yne	13	5	InChI=1S/C5H8/c1-4-5(2)3/h1,5H,2-3H3	InChIKey=USCSRAJGJYMJFZ-UHFFFAOYSA-N	26.3	Exp	-89.7	Exp	Y	(de Lacy Costello et al. 2014)	5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	204.679	205.137	228.94	254.037	279.965	306.428	333.221	360.208	387.287	414.4	441.483	468.524	495.492	522.379
C=C=C(C)C	411	68.119	C5H8	3-methylbuta-1,2-diene	13	5	InChI=1S/C5H8/c1-4-5(2)3/h1H2,2-3H3	InChIKey=PAKGDPSCXSUALC-UHFFFAOYSA-N	40.83	Exp	-113.6	Exp	Y	(de Lacy Costello et al. 2014)	5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	196.864	197.32	220.931	245.809	271.512	297.753	324.319	351.077	377.932	404.815	431.668	458.476	485.213	511.861
CC1CC=C1	412	68.119	C5H8	3-methylcyclobut-1-ene	13	5	InChI=1S/C5H8/c1-5-3-2-4-5/h2-3,5H,4H2,1H3	InChIKey=NFTHULPHIBKNNM-UHFFFAOYSA-N	56.15	Pred	-96.37	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	204.002	204.504	230.766	258.534	287.253	316.566	346.238	376.122	406.109	436.125	466.119	496.064	525.941	555.732
C12CC1CC2	413	68.119	C5H8	bicyclo[2.1.0]pentane	13	5	InChI=1S/C5H8/c1-2-5-3-4(1)5/h4-5H,1-3H2	InChIKey=MHLPKAGDPWUOOT-UHFFFAOYSA-N	45.5	Exp	20	Exp	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	236.039	236.571	264.259	293.593	323.936	354.915	386.266	417.834	449.512	481.218	512.913	544.556	576.127	607.618
C1CCC=C1	414	68.119	C5H8	cyclopentene	13	5	InChI=1S/C5H8/c1-2-4-5-3-1/h1-2H,3-5H2	InChIKey=LPIQUOYDBNQMRZ-UHFFFAOYSA-N	44.2	Exp	-135.1	Exp	Y	(Gu et al. 2013, de Lacy Costello et al. 2014)	5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	110.632	111.149	138.098	166.741	196.46	226.855	257.681	288.748	319.954	351.21	382.466	413.691	444.849	475.937
CC=C1CC1	415	68.119	C5H8	ethylidenecyclopropane	13	5	InChI=1S/C5H8/c1-2-5-3-4-5/h2H,3-4H2,1H3	InChIKey=ZIFNDRXSSPCNID-UHFFFAOYSA-N	61.27	Pred	-86.2	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	200.298	200.777	225.652	251.946	279.139	306.912	335.041	363.37	391.801	420.264	448.707	477.1	505.427	533.666
C=C(C=C)C	416	68.119	C5H8	isoprene	13	5	InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3	InChIKey=RRHGJUQNOFWUDK-UHFFFAOYSA-N	34	Exp	-145.9	Exp	Y	(Romoli et al. 2014)	5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	145.114	145.581	169.938	195.653	222.251	249.417	276.925	304.65	332.473	360.333	388.172	415.962	443.691	471.333
C=C1CCC1	417	68.119	C5H8	methylenecyclobutane	13	5	InChI=1S/C5H8/c1-5-3-2-4-5/h1-4H2	InChIKey=QIRVGKYPAOQVNP-UHFFFAOYSA-N	42.2	Exp	-134.7	Exp	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	193.729	194.233	220.579	248.482	277.352	306.839	336.703	366.783	396.974	427.205	457.41	487.583	517.683	547.701
CCCC#C	418	68.119	C5H8	pent-1-yne	13	5	InChI=1S/C5H8/c1-3-5-4-2/h1H,4-5H2,2H3	InChIKey=IBXNCJKFFQIKKY-UHFFFAOYSA-N	40.1	Exp	-90	Exp	Y	(Gu et al. 2013, de Lacy Costello et al. 2014)	5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	209.561	210	232.835	257.035	282.116	307.769	333.766	359.977	386.298	412.649	438.981	465.278	491.508	517.651
CC#CCC	419	68.119	C5H8	pent-2-yne	13	5	InChI=1S/C5H8/c1-3-5-4-2/h3H2,1-2H3	InChIKey=NKTDTMONXHODTI-UHFFFAOYSA-N	56.1	Exp	-109.3	Exp	Y	(Gu et al. 2013, de Lacy Costello et al. 2014)	5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	201.655	202.142	227.44	254.039	281.488	309.493	337.847	366.406	395.066	423.765	452.443	481.081	509.65	538.141
C=C=CCC	420	68.119	C5H8	penta-1,2-diene	13	5	InChI=1S/C5H8/c1-3-5-4-2/h5H,1,4H2,2H3	InChIKey=LVMTVPFRTKXRPH-UHFFFAOYSA-N	44.9	Exp	-137.3	Exp	Y	(de Lacy Costello et al. 2014)	5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	204.435	204.864	227.204	250.901	275.484	300.633	326.134	351.842	377.659	403.511	429.343	455.133	480.854	506.499
CC=CC=C	421	68.119	C5H8	penta-1,3-diene	13	5	InChI=1S/C5H8/c1-3-5-4-2/h3-5H,1H2,2H3	InChIKey=PMJHHCWVYXUKFD-UHFFFAOYSA-N	42	Exp	-87.4	Exp	Y	(de Lacy Costello et al. 2014)	5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	144.455	144.906	168.469	193.431	219.305	245.772	272.609	299.661	326.836	354.044	381.242	408.399	435.496	462.515
C=CCC=C	422	68.119	C5H8	penta-1,4-diene	13	5	InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2,5H2	InChIKey=QYZLKGVUSQXAMU-UHFFFAOYSA-N	26	Exp	-148.8	Exp	Y	(de Lacy Costello et al. 2014)	5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	169.816	170.245	192.726	216.633	241.452	266.866	292.641	318.642	344.756	370.908	397.044	423.143	449.17	475.13
CC=C=CC	423	68.119	C5H8	penta-2,3-diene	13	5	InChI=1S/C5H8/c1-3-5-4-2/h3-4H,1-2H3	InChIKey=PODAMDNJNMAKAZ-UHFFFAOYSA-N	48.2	Exp	-125.6	Exp	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	198.531	198.97	221.838	246.017	271.055	296.644	322.579	348.724	374.969	401.242	427.497	453.71	479.85	505.915
C12(CC2)CC1	424	68.119	C5H8	spiro[2.2]pentane	13	5	InChI=1S/C5H8/c1-2-5(1)3-4-5/h1-4H2	InChIKey=OGNAOIGAPPSUMG-UHFFFAOYSA-N	39	Exp	-134.6	Exp	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	263.314	263.844	291.561	320.808	350.997	381.788	412.927	444.276	475.731	507.21	538.666	570.076	601.414	632.666
C=CC1CC1	425	68.119	C5H8	vinylcyclopropane	13	5	InChI=1S/C5H8/c1-2-5-3-4-5/h2,5H,1,3-4H2	InChIKey=YIWFBNMYFYINAD-UHFFFAOYSA-N	48.48	Pred	-98.11	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	0	202.533	203.03	228.707	255.869	283.97	312.664	341.725	370.995	400.379	429.792	459.189	488.539	517.822	547.024
C(Cl)(F)	426	68.4754	CH2ClF	chlorofluoromethane	5	3	InChI=1S/CH2ClF/c2-1-3/h1H2	InChIKey=XWCDCDSDNJVCLO-UHFFFAOYSA-N	-9.1	Exp	-133	Exp	N		1	2	0	0	0	1	1	0	0	0	0	0	0	0	0	-237.792	-237.622	-228.85	-219.585	-210.015	-200.241	-190.345	-180.371	-170.353	-160.31	-150.264	-140.219	-130.183	-120.157
N#CC(C)=O	427	69.063	C3H3NO	acetyl cyanide	8	5	InChI=1S/C3H3NO/c1-3(5)2-4/h1H3	InChIKey=QLDHWVVRQCGZLE-UHFFFAOYSA-N	92.3	Exp	-32.73	Pred	Y	(Gu et al. 2013)	3	3	0	0	0	0	0	0	0	1	1	0	0	0	0	-10.872	-10.655	0.509	12.108	23.98	36.035	48.198	60.418	72.661	84.918	97.152	109.361	121.545	133.691
O=C=NC=C	428	69.063	C3H3NO	isocyanatoethene	8	5	InChI=1S/C3H3NO/c1-2-4-3-5/h2H,1H2	InChIKey=WARQUFORVQESFF-UHFFFAOYSA-N	65.5	Pred	-65.9	Pred	N		3	3	0	0	0	0	0	0	0	1	1	0	0	0	0	-3.103	-2.892	7.862	19.081	30.6	42.315	54.153	66.062	78	89.956	101.894	113.819	125.713	137.578
O1N=CC=C1	429	69.063	C3H3NO	isoxazole	8	5	InChI=1S/C3H3NO/c1-2-4-5-3-1/h1-3H	InChIKey=CTAPFRYPJLPFDF-UHFFFAOYSA-N	95	Exp	-53.47	Pred	N		3	3	0	0	0	0	0	0	0	1	1	0	0	0	0	120.469	120.745	134.98	149.996	165.473	181.23	197.154	213.162	229.22	245.294	261.355	277.402	293.419	309.403
O1C=NC=C1	430	69.063	C3H3NO	oxazole	8	5	InChI=1S/C3H3NO/c1-2-5-3-4-1/h1-3H	InChIKey=ZCQWOFVYLHDMMC-UHFFFAOYSA-N	69.5	Exp	-53.47	Pred	Y	(de Lacy Costello et al. 2014)	3	3	0	0	0	0	0	0	0	1	1	0	0	0	0	26.066	26.342	40.848	56.115	71.832	87.819	103.961	120.189	136.463	152.746	169.015	185.268	201.492	217.678
NC(C#C)=O	431	69.063	C3H3NO	propiolamide	8	5	InChI=1S/C3H3NO/c1-2-3(4)5/h1H,(H2,4,5)	InChIKey=HCJTYESURSHXNB-UHFFFAOYSA-N	204.84	Pred	37.58	Pred	N		3	3	0	0	0	0	0	0	0	1	1	0	0	0	0	89.829	90.068	102.212	114.797	127.648	140.677	153.82	167.02	180.263	193.513	206.749	219.979	233.174	246.347
N1N=CN=C1	432	69.067	C2H3N3	1H-1,2,4-triazole	8	5	InChI=1S/C2H3N3/c1-3-2-5-4-1/h1-2H,(H,3,4,5)	InChIKey=NSPMIYGKQJPBQR-UHFFFAOYSA-N	260 dec	Exp	120	Exp	N		2	3	0	0	0	0	0	0	0	3	0	0	0	0	0	256.471	256.909	279.476	302.91	326.825	350.993	375.282	399.614	423.932	448.208	472.416	496.559	520.623	544.602
N1N=CC=N1	433	69.067	C2H3N3	2H-1,2,3-triazole	8	5	InChI=1S/C2H3N3/c1-2-4-5-3-1/h1-2H,(H,3,4,5)	InChIKey=QWENRTYMTSOGBR-UHFFFAOYSA-N	204	Exp	23	Exp	N		2	3	0	0	0	0	0	0	0	3	0	0	0	0	0	315.356	315.804	338.862	362.797	387.222	411.906	436.711	461.562	486.408	511.213	535.954	560.624	585.222	609.736
N=1\N=N/CC=1	434	69.067	C2H3N3	4H-1,2,3-triazole	8	5	InChI=1S/C2H3N3/c1-2-4-5-3-1/h1H,2H2	InChIKey=AEJARLYXNFRVLK-UHFFFAOYSA-N	132.27	Pred	-1.34	Pred	N		2	3	0	0	0	0	0	0	0	3	0	0	0	0	0	393.768	394.205	416.64	439.901	463.609	487.548	511.588	535.647	559.688	583.675	607.592	631.429	655.18	678.85
[N-]=[N+]=NC=C	435	69.067	C2H3N3	azidoethene	8	5	InChI=1S/C2H3N3/c1-2-4-5-3/h2H,1H2	InChIKey=UEQYFPCXXRUPKQ-UHFFFAOYSA-N	338.63	Pred	119.78	Pred	N		2	3	0	0	0	0	0	0	0	3	0	0	0	0	0	430.742	431.132	451.167	471.766	492.677	513.758	534.912	556.083	577.225	598.33	619.361	640.322	661.2	682.003
N#C\N=C\N	436	69.067	C2H3N3	N'-cyanoformimidamide	8	5	InChI=1S/C2H3N3/c3-1-5-2-4/h1H,(H2,3,5)	InChIKey=UABPXJLZXHRTBQ-UHFFFAOYSA-N	166.98	Pred	-15.66	Pred	N		2	3	0	0	0	0	0	0	0	3	0	0	0	0	0	245.527	245.911	265.647	285.873	306.374	327.025	347.738	368.459	389.155	409.796	430.374	450.876	471.308	491.648
C1C2(CC2)N1	437	69.107	C4H7N	1-azaspiro[2.2]pentane	12	5	InChI=1S/C4H7N/c1-2-4(1)3-5-4/h5H,1-3H2	InChIKey=QQUFDFQHIUKUFP-UHFFFAOYSA-N	86.99	Pred	-14.31	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	254.22	254.79	284.467	315.541	347.458	379.886	412.597	445.456	478.372	511.275	544.13	576.911	609.596	642.175
CCC[N+]#[C-]	438	69.107	C4H7N	1-isocyanopropane	12	5	InChI=1S/C4H7N/c1-3-4-5-2/h3-4H2,1H3	InChIKey=FFDKYFGBIQQMSR-UHFFFAOYSA-N	-5.19	Pred	-124.96	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	120.252	120.616	139.731	160.086	181.219	202.838	224.733	246.778	268.876	290.972	313.017	334.988	356.869	378.647
C=C1N(C)C1	439	69.107	C4H7N	1-methyl-2-methyleneaziridine	12	5	InChI=1S/C4H7N/c1-4-3-5(4)2/h1,3H2,2H3	InChIKey=WFNSDYPJGGQENT-UHFFFAOYSA-N	55.81	Pred	-55.69	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	229.778	230.324	258.479	287.879	318.038	348.656	379.537	410.552	441.61	472.653	503.634	534.536	565.34	596.041
C=CN1CC1	440	69.107	C4H7N	1-vinylaziridine	12	5	InChI=1S/C4H7N/c1-2-5-3-4-5/h2H,1,3-4H2	InChIKey=VZNJDNKFUXILTJ-UHFFFAOYSA-N	60.26	Pred	-62.11	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	216.12	216.662	244.775	274.226	304.49	335.251	366.289	397.475	428.715	459.94	491.116	522.214	553.225	584.124
C\1=C\CCN/1	441	69.107	C4H7N	2,3-dihydro-1H-pyrrole	12	5	InChI=1S/C4H7N/c1-2-4-5-3-1/h1,3,5H,2,4H2	InChIKey=RSEBUVRVKCANEP-UHFFFAOYSA-N	105.45	Pred	-34.74	Pred	Y	(Gu et al. 2013)	4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	133.886	134.466	164.4	195.862	228.257	261.222	294.525	328.018	361.584	395.165	428.705	462.186	495.586	528.884
CC(N1)=C1C	442	69.107	C4H7N	2,3-dimethyl-1H-azirine	12	5	InChI=1S/C4H7N/c1-3-4(2)5-3/h5H,1-2H3	InChIKey=ICPLWKFOEMZPPP-UHFFFAOYSA-N	96.93	Pred	-21.19	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	277.238	277.766	304.837	333.076	362.046	391.461	421.13	450.931	480.777	510.607	540.375	570.064	599.661	629.145
N\1=C(/C)C/1C	443	69.107	C4H7N	2,3-dimethyl-2H-azirine	12	5	InChI=1S/C4H7N/c1-3-4(2)5-3/h3H,1-2H3	InChIKey=HOYKXQHOQDFZIK-UHFFFAOYSA-N	67.91	Pred	-54.78	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	229.814	230.321	256.64	284.162	312.426	341.145	370.12	399.22	428.362	457.487	486.546	515.53	544.414	573.193
N1CC=CC1	444	69.107	C4H7N	2,5-dihydro-1H-pyrrole	12	5	InChI=1S/C4H7N/c1-2-4-5-3-1/h1-2,5H,3-4H2	InChIKey=JVQIKJMSUIMUDI-UHFFFAOYSA-N	90.5	Exp	-34.74	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	142.556	143.134	173.103	204.634	237.119	270.197	303.621	337.231	370.93	404.646	438.322	471.941	505.475	538.92
C1C2CC1N2	445	69.107	C4H7N	2-azabicyclo[1.1.1]pentane	12	5	InChI=1S/C4H7N/c1-3-2-4(1)5-3/h3-5H,1-2H2	InChIKey=CJSIJLXDRHEIAW-UHFFFAOYSA-N	92.79	Pred	-26.68	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	363.845	364.444	395.444	427.906	461.221	495.035	529.111	563.32	597.575	631.805	665.968	700.052	734.039	767.912
C12NCC1C2	446	69.107	C4H7N	2-azabicyclo[2.1.0]pentane	12	5	InChI=1S/C4H7N/c1-3-2-5-4(1)3/h3-5H,1-2H2	InChIKey=DAPJDNAXUNPBRZ-UHFFFAOYSA-N	92.79	Pred	-26.68	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	244.723	245.314	275.911	308.019	341.023	374.567	408.406	442.405	476.457	510.509	544.512	578.433	612.268	645.998
CCC1=CN1	447	69.107	C4H7N	2-ethyl-1H-azirine	12	5	InChI=1S/C4H7N/c1-2-4-3-5-4/h3,5H,2H2,1H3	InChIKey=KWRZGUBKXWJCEV-UHFFFAOYSA-N	99	Pred	-26.84	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	344.07	344.592	371.566	399.693	428.523	457.78	487.272	516.876	546.509	576.112	605.647	635.092	664.438	693.666
CC([N+]#[C-])C	448	69.107	C4H7N	2-isocyanopropane	12	5	InChI=1S/C4H7N/c1-4(2)5-3/h4H,1-2H3	InChIKey=MJZUMMKYWBNKIP-UHFFFAOYSA-N	-22.05	Pred	-137.38	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	114.234	114.584	132.826	152.23	172.351	192.92	213.741	234.686	255.673	276.647	297.559	318.395	339.131	359.762
C=CC1CN1	449	69.107	C4H7N	2-vinylaziridine	12	5	InChI=1S/C4H7N/c1-2-4-3-5-4/h2,4-5H,1,3H2	InChIKey=SQRSDAJKJORZLJ-UHFFFAOYSA-N	89.06	Pred	-39.38	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	210.153	210.706	239.211	269.082	299.792	331.017	362.538	394.219	425.959	457.7	489.396	521.018	552.556	583.993
C1CC=NC1	450	69.107	C4H7N	3,4-dihydro-2H-pyrrole	12	5	InChI=1S/C4H7N/c1-2-4-5-3-1/h3H,1-2,4H2	InChIKey=ZVJHJDDKYZXRJI-UHFFFAOYSA-N	81.86	Pred	-58.37	Pred	Y	(Schulz and Dickschat 2007, DNP 2017)	4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	126.494	127.076	157.142	188.764	221.342	254.502	288	321.687	355.45	389.225	422.964	456.631	490.217	523.714
C1(CC2)C2N1	451	69.107	C4H7N	5-azabicyclo[2.1.0]pentane	12	5	InChI=1S/C4H7N/c1-2-4-3(1)5-4/h3-5H,1-2H2	InChIKey=LAUCBKBKBWCJIA-UHFFFAOYSA-N	92.79	Pred	-26.68	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	238.683	239.276	269.904	302.056	335.11	368.706	402.606	436.665	470.787	504.903	538.962	572.954	606.85	640.646
NCC#CC	452	69.107	C4H7N	but-2-yn-1-amine	12	5	InChI=1S/C4H7N/c1-2-3-4-5/h4-5H2,1H3	InChIKey=YLBIBZCIFHPPKA-UHFFFAOYSA-N	105.17	Pred	-0.61	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	188.726	189.234	215.379	242.693	270.75	299.272	328.081	357.035	386.061	415.084	444.066	472.985	501.813	530.554
NCCC#C	453	69.107	C4H7N	but-3-yn-1-amine	12	5	InChI=1S/C4H7N/c1-2-3-4-5/h1H,3-5H2	InChIKey=XSBPYGDBXQXSCU-UHFFFAOYSA-N	96.22	Pred	-32.79	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	214.957	215.471	242.137	269.999	298.612	327.698	357.054	386.563	416.134	445.703	475.225	504.681	534.054	563.329
NC(C#C)C	454	69.107	C4H7N	but-3-yn-2-amine	12	5	InChI=1S/C4H7N/c1-3-4(2)5/h1,4H,5H2,2H3	InChIKey=ZZRMYOZQUCUWFT-UHFFFAOYSA-N	81.48	Pred	-44.59	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	211.606	212.135	239.277	267.551	296.532	325.957	355.632	385.438	415.305	445.156	474.957	504.689	534.33	563.874
C=C/C=C/N	455	69.107	C4H7N	buta-1,3-dien-1-amine	12	5	InChI=1S/C4H7N/c1-2-3-4-5/h2-4H,1,5H2	InChIKey=BUNYBPVXEKRSGY-UHFFFAOYSA-N	93.37	Pred	-60.52	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	139.456	139.996	167.69	196.562	226.176	256.258	286.618	317.128	347.702	378.277	408.801	439.269	469.645	499.934
C=CC(=C)N	456	69.107	C4H7N	buta-1,3-dien-2-amine	12	5	InChI=1S/C4H7N/c1-3-4(2)5/h3H,1-2,5H2	InChIKey=QDPZCZGPXSOSNN-UHFFFAOYSA-N	77.26	Pred	-70.55	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	145.536	146.072	173.727	202.488	231.939	261.822	291.948	322.207	352.512	382.8	413.043	443.203	473.281	503.256
NCC=C=C	457	69.107	C4H7N	buta-2,3-dien-1-amine	12	5	InChI=1S/C4H7N/c1-2-3-4-5/h3H,1,4-5H2	InChIKey=JCWPPNJQFKFPKA-UHFFFAOYSA-N	87.8	Pred	-56.35	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	171.571	172.063	197.52	224.161	251.548	279.4	307.523	335.799	364.13	392.461	420.745	448.959	477.089	505.123
CCCC#N	458	69.107	C4H7N	butyronitrile	12	5	InChI=1S/C4H7N/c1-2-3-4-5/h2-3H2,1H3	InChIKey=KVNRLNFWIYMESJ-UHFFFAOYSA-N	117.6	Exp	-111.9	Exp	Y	(de Lacy Costello et al. 2014)	4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	107.081	107.581	133.296	160.275	188.049	216.316	244.865	273.576	302.343	331.112	359.835	388.485	417.058	445.527
NC1CC=C1	459	69.107	C4H7N	cyclobut-2-en-1-amine	12	5	InChI=1S/C4H7N/c5-4-2-1-3-4/h1-2,4H,3,5H2	InChIKey=DWFCCOZUSUFWKW-UHFFFAOYSA-N	97.23	Pred	-48.38	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	194.19	194.756	223.896	254.378	285.671	317.455	349.524	381.738	414.015	446.285	478.496	510.643	542.7	574.655
CC(C)C#N	460	69.107	C4H7N	isobutyronitrile	12	5	InChI=1S/C4H7N/c1-4(2)3-5/h4H,1-2H3	InChIKey=LRDFRRGEGBBSRN-UHFFFAOYSA-N	103.9	Exp	-71.5	Exp	Y	(de Lacy Costello et al. 2014)	4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	101.663	102.186	129.101	157.209	186.065	215.385	244.969	274.698	304.479	334.246	363.964	393.609	423.165	452.62
C#CN(C)C	461	69.107	C4H7N	N,N-dimethylethynamine	12	5	InChI=1S/C4H7N/c1-4-5(2)3/h1H,2-3H3	InChIKey=HYQBDADKUWXZFE-UHFFFAOYSA-N	54.35	Pred	-70.4	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	240.119	240.645	267.663	295.83	324.708	354.027	383.598	413.303	443.051	472.785	502.464	532.064	561.579	590.98
C=C=NCC	462	69.107	C4H7N	N-ethylethenimine	12	5	InChI=1S/C4H7N/c1-3-5-4-2/h1,4H2,2H3	InChIKey=CQPIFDLDTFRUEN-UHFFFAOYSA-N	49.74	Pred	-107.82	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	144.498	145.016	171.584	199.316	227.775	256.679	285.841	315.134	344.469	373.797	403.064	432.257	461.352	490.353
CN=C=CC	463	69.107	C4H7N	N-methylprop-1-en-1-imine	12	5	InChI=1S/C4H7N/c1-3-4-5-2/h3H,1-2H3	InChIKey=JYDQHYJFDBFCPE-UHFFFAOYSA-N	59.57	Pred	-106.61	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	140.14	140.656	167.141	194.802	223.204	252.067	281.192	310.458	339.779	369.089	398.343	427.526	456.618	485.603
CC#CNC	464	69.107	C4H7N	N-methylprop-1-yn-1-amine	12	5	InChI=1S/C4H7N/c1-3-4-5-2/h5H,1-2H3	InChIKey=ZCDJJOJOTMYFDP-UHFFFAOYSA-N	86.26	Pred	-21.43	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	204.047	204.545	230.146	256.882	284.345	312.264	340.452	368.784	397.172	425.555	453.893	482.159	510.337	538.419
CNCC#C	465	69.107	C4H7N	N-methylprop-2-yn-1-amine	12	5	InChI=1S/C4H7N/c1-3-4-5-2/h1,5H,4H2,2H3	InChIKey=HQFYIDOMCULPIW-UHFFFAOYSA-N	83	Exp	-53.68	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	0	0	0	238.408	238.923	265.551	293.402	322.024	351.12	380.5	410.034	439.622	469.212	498.755	528.228	557.616	586.906
B(C)(C)CC	473	69.942	C4H11B	ethyldimethylborane	16	5	InChI=1S/C4H11B/c1-4-5(2)3/h4H2,1-3H3	InChIKey=QOROTCSPKMPOQB-UHFFFAOYSA-N	18.2	Pred	-126.36	Pred	N		4	11	0	1	0	0	0	0	0	0	0	0	0	0	0	2.861	3.629	43.252	84.56	126.903	169.87	213.177	256.65	300.155	343.607	386.964	430.177	473.238	516.132
C(F)(F)(F)	475	70.0142	CHF3	fluoroform	5	4	InChI=1S/CHF3/c2-1(3)4/h1H	InChIKey=XPDWGBQVDMORPB-UHFFFAOYSA-N	-82.1	Exp	-155.1	Exp	N		1	1	0	0	0	0	3	0	0	0	0	0	0	0	0	-661.149	-660.919	-649.136	-636.982	-624.585	-612.041	-599.408	-586.716	-573.993	-561.258	-548.524	-535.798	-523.073	-510.361
O=CC=C=O	477	70.047	C3H2O2	3-oxoacrylaldehyde	7	5	InChI=1S/C3H2O2/c4-2-1-3-5/h1-2H	InChIKey=BJZRPPPHLTTXMO-UHFFFAOYSA-N	57.04	Pred	-82.76	Pred	N		3	2	0	0	0	0	0	0	0	0	2	0	0	0	0	-196.44	-196.325	-190.41	-184.196	-177.773	-171.197	-164.511	-157.751	-150.942	-144.099	-137.242	-130.368	-123.497	-116.622
OC(C#C)=O	478	70.047	C3H2O2	propiolic acid	7	5	InChI=1S/C3H2O2/c1-2-3(4)5/h1H,(H,4,5)	InChIKey=UORVCLMRJXCDCP-UHFFFAOYSA-N	144	Exp	18	Exp	Y	(Irwin et al. 2012)	3	2	0	0	0	0	0	0	0	0	2	0	0	0	0	-78.091	-77.973	-72.067	-65.963	-59.731	-53.407	-47.011	-40.571	-34.101	-27.612	-21.112	-14.613	-8.114	-1.617
O1C=NN=C1	479	70.051	C2H2N2O	1,3,4-oxadiazole	7	5	InChI=1S/C2H2N2O/c1-3-4-2-5-1/h1-2H	InChIKey=FKASFBLJDCHBNZ-UHFFFAOYSA-N	136.49	Pred	-4.26	Pred	N		2	2	0	0	0	0	0	0	0	2	1	0	0	0	0	133.291	133.623	150.667	168.33	186.321	204.488	222.726	240.985	259.23	277.442	295.612	313.726	331.787	349.79
O=CNC#N	480	70.051	C2H2N2O	N-cyanoformamide	7	5	InChI=1S/C2H2N2O/c3-1-4-2-5/h2H,(H,4,5)	InChIKey=HWJRQTQRAADPIC-UHFFFAOYSA-N	250.24	Pred	57.9	Pred	N		2	2	0	0	0	0	0	0	0	2	1	0	0	0	0	33.797	34.086	48.751	63.79	79.041	94.409	109.832	125.271	140.702	156.105	171.469	186.791	202.068	217.296
N1N=NC=N1	481	70.055	CH2N4	2H-tetrazole	7	5	InChI=1S/CH2N4/c1-2-4-5-3-1/h1H,(H,2,3,4,5)	InChIKey=KJUGUADJHNHALS-UHFFFAOYSA-N	199.08	Pred	157	Exp	N		1	2	0	0	0	0	0	0	0	4	0	0	0	0	0	401.201	401.676	426.003	451.069	476.514	502.119	527.77	553.391	578.956	604.439	629.826	655.114	680.3	705.384
N\1=N\N=N/C/1	482	70.055	CH2N4	5H-tetrazole	7	5	InChI=1S/CH2N4/c1-2-4-5-3-1/h1H2	InChIKey=DFRRALWXTFSAEC-UHFFFAOYSA-N	130.65	Pred	4.64	Pred	N		1	2	0	0	0	0	0	0	0	4	0	0	0	0	0	477.051	477.53	502.117	527.391	552.984	578.707	604.455	630.163	655.799	681.342	706.779	732.11	757.336	782.456
C(F)=C(C#C)	483	70.0664	C4H3F	1-fluorobut-1-en-3-yne	8	5	InChI=1S/C4H3F/c1-2-3-4-5/h1,3-4H	InChIKey=JERPAPAVGDNCEX-UHFFFAOYSA-N	39.66	Pred	-93.17	Pred	N		4	3	0	0	0	0	1	0	0	0	0	0	0	0	0	114.705	114.764	117.941	121.571	125.535	129.755	134.166	138.719	143.374	148.109	152.892	157.72	162.577	167.457
C=C(F)(C#C)	484	70.0664	C4H3F	2-fluorobut-1-en-3-yne	8	5	InChI=1S/C4H3F/c1-3-4(2)5/h1H,2H2	InChIKey=FVFUHFDWCRYASN-UHFFFAOYSA-N	22.29	Pred	-103.56	Pred	N		4	3	0	0	0	0	1	0	0	0	0	0	0	0	0	112.264	112.324	115.508	119.121	123.042	127.197	131.53	135.991	140.551	145.175	149.857	154.57	159.313	164.082
C=C(C#CF)	485	70.0664	C4H3F	4-fluorobut-1-en-3-yne	8	5	InChI=1S/C4H3F/c1-2-3-4-5/h2H,1H2	InChIKey=GUWWROFPDWHXNA-UHFFFAOYSA-N	39.42	Pred	-62.02	Pred	N		4	3	0	0	0	0	1	0	0	0	0	0	0	0	0	161.442	161.493	164.245	167.414	170.897	174.635	178.554	182.616	186.789	191.041	195.346	199.691	204.073	208.474
C=COC=C	486	70.091	C4H6O	(vinyloxy)ethene	11	5	InChI=1S/C4H6O/c1-3-5-4-2/h3-4H,1-2H2	InChIKey=QYKIQEUNHZKYBP-UHFFFAOYSA-N	28.3	Exp	-101	Exp	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	40.457	40.819	59.62	79.371	99.716	120.438	141.386	162.45	183.57	204.69	225.778	246.81	267.782	288.678
CC#COC	487	70.091	C4H6O	1-methoxyprop-1-yne	11	5	InChI=1S/C4H6O/c1-3-4-5-2/h1-2H3	InChIKey=QKBBSZTVZOCUAD-UHFFFAOYSA-N	65.57	Pred	-42.68	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	111.612	111.982	131.089	151.105	171.697	192.668	213.866	235.193	256.58	277.972	299.341	320.652	341.911	363.098
COC=C=C	488	70.091	C4H6O	1-methoxypropa-1,2-diene	11	5	InChI=1S/C4H6O/c1-3-4-5-2/h4H,1H2,2H3	InChIKey=RRWJXAJEGRDMQH-UHFFFAOYSA-N	47.14	Pred	-98.74	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	69.227	69.593	88.521	108.396	128.866	149.722	170.81	192.025	213.29	234.572	255.812	277.005	298.137	319.198
C1C2(CC2)O1	489	70.091	C4H6O	1-oxaspiro[2.2]pentane	11	5	InChI=1S/C4H6O/c1-2-4(1)3-5-4/h1-3H2	InChIKey=KSOGAEPLTWOWJN-UHFFFAOYSA-N	53.27	Pred	-63.38	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	119.456	119.9	143.044	167.346	192.346	217.78	243.464	269.286	295.17	321.056	346.913	372.723	398.466	424.133
O1CCC=C1	490	70.091	C4H6O	2,3-dihydrofuran	11	5	InChI=1S/C4H6O/c1-2-4-5-3-1/h1,3H,2,4H2	InChIKey=JKTCBAGSMQIFNL-UHFFFAOYSA-N	54.5	Exp	-83.55	Pred	Y	(de Lacy Costello et al. 2014)	4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-4.463	-4.006	19.67	44.655	70.445	96.743	123.341	150.108	176.966	203.844	230.709	257.533	284.305	311.007
CC(O1)=C1C	491	70.091	C4H6O	2,3-dimethyloxirene	11	5	InChI=1S/C4H6O/c1-3-4(2)5-3/h1-2H3	InChIKey=ZJGVHWMYANVZTE-UHFFFAOYSA-N	63.71	Pred	-70.12	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	147.371	147.749	167.379	187.875	208.925	230.319	251.927	273.637	295.386	317.134	338.845	360.486	382.071	403.567
O1CC=CC1	492	70.091	C4H6O	2,5-dihydrofuran	11	5	InChI=1S/C4H6O/c1-2-4-5-3-1/h1-2H,3-4H2	InChIKey=ARGCQEVBJHPOGB-UHFFFAOYSA-N	66.5	Exp	-83.55	Pred	Y	(DNP 2017)	4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-39.985	-39.522	-15.513	9.789	35.884	62.474	89.359	116.41	143.54	170.699	197.832	224.927	251.964	278.926
CCC1=CO1	493	70.091	C4H6O	2-ethyloxirene	11	5	InChI=1S/C4H6O/c1-2-4-3-5-4/h3H,2H2,1H3	InChIKey=RBFXRPPCWNJHEI-UHFFFAOYSA-N	65.88	Pred	-75.74	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	168.249	168.635	188.472	209.251	230.62	252.36	274.318	296.386	318.5	340.61	362.682	384.7	406.65	428.522
CC(C)=C=O	494	70.091	C4H6O	2-methylprop-1-en-1-one	11	5	InChI=1S/C4H6O/c1-4(2)3-5/h1-2H3	InChIKey=VDOKWPVSGXHSNP-UHFFFAOYSA-N	9.29	Pred	-119.05	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-57.834	-57.437	-36.993	-15.591	6.433	28.859	51.529	74.338	97.21	120.097	142.956	165.77	188.526	211.21
C=CC1CO1	495	70.091	C4H6O	2-vinyloxirane	11	5	InChI=1S/C4H6O/c1-2-4-3-5-4/h2,4H,1,3H2	InChIKey=GXBYFVGCMPJVJX-UHFFFAOYSA-N	68	Exp	-135	Exp	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	78.509	78.943	101.407	124.996	149.289	174.019	199.01	224.143	249.35	274.569	299.763	324.906	349.99	375.003
COCC#C	496	70.091	C4H6O	3-methoxyprop-1-yne	11	5	InChI=1S/C4H6O/c1-3-4-5-2/h1H,4H2,2H3	InChIKey=YACFFSVYSPMSGS-UHFFFAOYSA-N	63	Exp	-75.02	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	111.709	112.082	131.418	151.723	172.647	193.965	215.512	237.193	258.929	280.674	302.39	324.062	345.676	367.206
C1(CC2)C2O1	497	70.091	C4H6O	5-oxabicyclo[2.1.0]pentane	11	5	InChI=1S/C4H6O/c1-2-4-3(1)5-4/h3-4H,1-2H2	InChIKey=BIMXFPIWUWKRHY-UHFFFAOYSA-N	59.36	Pred	-75.68	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	106.62	107.084	131.132	156.447	182.523	209.053	235.851	262.789	289.792	316.804	343.781	370.707	397.567	424.356
O=CC=CC	498	70.091	C4H6O	but-2-enal	11	5	InChI=1S/C4H6O/c1-2-3-4-5/h2-4H,1H3	InChIKey=MLUCVPSAIODCQM-UHFFFAOYSA-N	102.2	Exp	-76	Exp	Y	(Cha and Cadwallader 1995, Irwin et al. 2012)	4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-43.822	-43.424	-22.775	-1.087	21.274	44.068	67.125	90.328	113.605	136.896	160.169	183.398	206.566	229.661
OCC#CC	499	70.091	C4H6O	but-2-yn-1-ol	11	5	InChI=1S/C4H6O/c1-2-3-4-5/h5H,4H2,1H3	InChIKey=NEEDEQSZOUAJMU-UHFFFAOYSA-N	148	Exp	-2.2	Exp	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	63.737	64.107	83.219	103.219	123.801	144.753	165.923	187.22	208.572	229.934	251.262	272.547	293.765	314.913
C=CC(C)=O	500	70.091	C4H6O	but-3-en-2-one	11	5	InChI=1S/C4H6O/c1-3-4(2)5/h3H,1H2,2H3	InChIKey=FUSUHKVFWTUUBE-UHFFFAOYSA-N	81.4	Exp	-81.91	Pred	Y	(Fuentes et al. 1996, Irwin et al. 2012)	4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-56.224	-55.829	-35.4	-13.956	8.132	30.629	53.372	76.255	99.198	122.15	145.075	167.951	190.767	213.513
O=CCC=C	501	70.091	C4H6O	but-3-enal	11	5	InChI=1S/C4H6O/c1-2-3-4-5/h2,4H,1,3H2	InChIKey=IWJMQXOBCQTQCF-UHFFFAOYSA-N	82.98	Pred	-81.64	Pred	Y	(de Lacy Costello et al. 2014)	4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-49.589	-49.197	-28.893	-7.524	14.53	37.007	59.75	82.641	105.603	128.577	151.532	174.441	197.292	220.073
OCCC#C	502	70.091	C4H6O	but-3-yn-1-ol	11	5	InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2	InChIKey=OTJZCIYGRUNXTP-UHFFFAOYSA-N	129	Exp	-63.6	Exp	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	68.917	69.28	88.214	108.09	128.555	149.392	170.457	191.646	212.888	234.134	255.351	276.522	297.636	318.673
OC(C#C)C	503	70.091	C4H6O	but-3-yn-2-ol	11	5	InChI=1S/C4H6O/c1-3-4(2)5/h1,4-5H,2H3	InChIKey=GKPOMITUDGXOSB-UHFFFAOYSA-N	106.5	Exp	-3	Exp	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	65.21	65.603	86.045	107.359	129.217	151.419	173.824	196.338	218.9	241.455	263.979	286.441	308.846	331.171
OCC=C=C	504	70.091	C4H6O	buta-2,3-dien-1-ol	11	5	InChI=1S/C4H6O/c1-2-3-4-5/h3,5H,1,4H2	InChIKey=JXKCVRNKAPHWJG-UHFFFAOYSA-N	114.03	Pred	-59.92	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	19.734	20.133	40.702	62.196	84.272	106.716	129.382	152.169	175.004	197.85	220.653	243.411	266.108	288.73
OC1CC=C1	505	70.091	C4H6O	cyclobut-2-en-1-ol	11	5	InChI=1S/C4H6O/c5-4-2-1-3-4/h1-2,4-5H,3H2	InChIKey=VFOIXRFJKNUPPD-UHFFFAOYSA-N	115.55	Pred	-54.26	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	61.609	62.038	84.325	107.693	131.709	156.126	180.771	205.541	230.356	255.172	279.953	304.682	329.334	353.915
O=C1CCC1	506	70.091	C4H6O	cyclobutanone	11	5	InChI=1S/C4H6O/c5-4-2-1-3-4/h1-3H2	InChIKey=SHQSVMDWKBRBGB-UHFFFAOYSA-N	99	Exp	-50.9	Exp	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-29.776	-29.322	-5.579	19.362	45.046	71.189	97.6	124.161	150.797	177.447	204.072	230.654	257.168	283.618
O=CC1CC1	507	70.091	C4H6O	cyclopropanecarbaldehyde	11	5	InChI=1S/C4H6O/c5-3-4-1-2-4/h3-4H,1-2H2	InChIKey=JMYVMOUINOAAPA-UHFFFAOYSA-N	88.99	Pred	-70.04	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-12.53	-12.104	9.826	32.911	56.713	80.956	105.469	130.131	154.856	179.597	204.313	228.977	253.587	278.12
CCOC#C	508	70.091	C4H6O	ethoxyethyne	11	5	InChI=1S/C4H6O/c1-3-5-4-2/h1H,4H2,2H3	InChIKey=WMYNMYVRWWCRPS-UHFFFAOYSA-N	50	Exp	-75.02	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	123.4	123.79	144.053	165.254	187.045	209.207	231.585	254.093	276.649	299.206	321.734	344.214	366.629	388.97
O=CC(C)=C	509	70.091	C4H6O	methacrylaldehyde	11	5	InChI=1S/C4H6O/c1-4(2)3-5/h3H,1H2,2H3	InChIKey=STNJBCKSHOAVAJ-UHFFFAOYSA-N	68.4	Exp	-81	Exp	Y	(DNP 2017)	4	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-52.577	-52.213	-33.458	-13.7	6.701	27.505	48.55	69.739	90.986	112.239	133.467	154.643	175.753	196.796
N#CCNC	510	70.095	C3H6N2	2-(methylamino)acetonitrile	11	5	InChI=1S/C3H6N2/c1-5-3-2-4/h5H,3H2,1H3	InChIKey=PVVRRUUMHFWFQV-UHFFFAOYSA-N	140.04	Pred	-31.92	Pred	N		3	6	0	0	0	0	0	0	0	2	0	0	0	0	0	205.823	206.389	235.593	265.927	296.954	328.389	360.046	391.798	423.57	455.306	486.97	518.537	549.999	581.35
N1NC=CC1	511	70.095	C3H6N2	2,3-dihydro-1H-pyrazole	11	5	InChI=1S/C3H6N2/c1-2-4-5-3-1/h1-2,4-5H,3H2	InChIKey=KEQTWHPMSVAFDA-UHFFFAOYSA-N	142.69	Pred	23.01	Pred	N		3	6	0	0	0	0	0	0	0	2	0	0	0	0	0	264.818	265.451	298.097	332.159	367.069	402.474	438.157	473.965	509.818	545.647	581.408	617.087	652.662	688.129
NC(C#N)C	512	70.095	C3H6N2	2-aminopropanenitrile	11	5	InChI=1S/C3H6N2/c1-3(5)2-4/h3H,5H2,1H3	InChIKey=UAMZETBJZRERCQ-UHFFFAOYSA-N	144.05	Pred	-22.94	Pred	N		3	6	0	0	0	0	0	0	0	2	0	0	0	0	0	173.107	173.688	203.616	234.567	266.137	298.071	330.186	362.387	394.59	426.747	458.826	490.802	522.67	554.42
N#CCCN	513	70.095	C3H6N2	3-aminopropanenitrile	11	5	InChI=1S/C3H6N2/c4-2-1-3-5/h1-2,4H2	InChIKey=AGSPXMVUFBBBMO-UHFFFAOYSA-N	185	Exp	-11.57	Pred	Y	(Wishart et al. 2013)	3	6	0	0	0	0	0	0	0	2	0	0	0	0	0	174.194	174.76	203.878	234.102	264.991	296.278	327.774	359.37	390.985	422.56	454.062	485.473	516.774	547.97
N1N=CCC1	514	70.095	C3H6N2	4,5-dihydro-1H-pyrazole	11	5	InChI=1S/C3H6N2/c1-2-4-5-3-1/h2,5H,1,3H2	InChIKey=MCGBIXXDQFWVDW-UHFFFAOYSA-N	144	Exp	18.05	Pred	N		3	6	0	0	0	0	0	0	0	2	0	0	0	0	0	227.887	228.525	261.252	295.377	330.333	365.769	401.457	437.267	473.104	508.912	544.647	580.29	615.832	651.245
[N@H]=C(C=C)N	515	70.095	C3H6N2	acrylimidamide	11	5	InChI=1S/C3H6N2/c1-2-3(4)5/h2H,1H2,(H3,4,5)	InChIKey=AXPUQAAUHKSVKR-UHFFFAOYSA-N	133.24	Pred	-17.59	Pred	Y	(DNP 2017)	3	6	0	0	0	0	0	0	0	2	0	0	0	0	0	212.728	213.312	243.142	273.93	305.284	336.964	368.809	400.715	432.61	464.453	496.208	527.859	559.399	590.813
N#CN(C)C	516	70.095	C3H6N2	N,N-dimethylcyanamide	11	5	InChI=1S/C3H6N2/c1-5(2)3-4/h1-2H3	InChIKey=OAGOUCJGXNLJNL-UHFFFAOYSA-N	163.5	Exp	-48.01	Pred	Y	(de Lacy Costello et al. 2014)	3	6	0	0	0	0	0	0	0	2	0	0	0	0	0	227.762	228.342	258.026	288.756	320.116	351.857	383.789	415.811	447.836	479.814	511.709	543.507	575.192	606.755
NNCC#C	517	70.095	C3H6N2	prop-2-yn-1-ylhydrazine	11	5	InChI=1S/C3H6N2/c1-2-3-5-4/h1,5H,3-4H2	InChIKey=CYCYZHMUOSKYBG-UHFFFAOYSA-N	116.89	Pred	-6.06	Pred	N		3	6	0	0	0	0	0	0	0	2	0	0	0	0	0	406.8	407.375	436.71	467.156	498.276	529.807	561.558	593.417	625.306	657.168	688.955	720.663	752.263	783.759
CC1(CC1)C	518	70.135	C5H10	1,1-dimethylcyclopropane	15	5	InChI=1S/C5H10/c1-5(2)3-4-5/h3-4H2,1-2H3	InChIKey=PBIJFSCPEFQXBB-UHFFFAOYSA-N	20.6	Exp	-109	Exp	N		5	10	0	0	0	0	0	0	0	0	0	0	0	0	0	106.067	106.811	145.291	185.588	227	269.104	311.6	354.312	397.098	439.879	482.588	525.2	567.681	610.022
CC1CC1C	519	70.135	C5H10	1,2-dimethylcyclopropane	15	5	InChI=1S/C5H10/c1-4-3-5(4)2/h4-5H,3H2,1-2H3	InChIKey=VKJLDXGFBJBTRQ-UHFFFAOYSA-N	37	Exp	-140.9	Exp	N		5	10	0	0	0	0	0	0	0	0	0	0	0	0	0	109.276	110.002	147.577	186.977	227.514	268.753	310.398	352.268	394.219	436.167	478.049	519.835	561.494	603.016
C=C(CC)C	520	70.135	C5H10	2-methylbut-1-ene	15	5	InChI=1S/C5H10/c1-4-5(2)3/h2,4H2,1,3H3	InChIKey=MHNNAWXXUZQSNM-UHFFFAOYSA-N	31.2	Exp	-137.5	Exp	Y	(Gu et al. 2013, de Lacy Costello et al. 2014)	5	10	0	0	0	0	0	0	0	0	0	0	0	0	0	67.163	67.84	103.066	140.022	178.069	216.8	255.925	295.261	334.683	374.099	413.449	452.702	491.834	530.818
CC=C(C)C	521	70.135	C5H10	2-methylbut-2-ene	15	5	InChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3	InChIKey=BKOOMYPCSUNDGP-UHFFFAOYSA-N	38.5	Exp	-133.7	Exp	Y	(Romoli et al. 2011, Irwin et al. 2012, DNP 2017)	5	10	0	0	0	0	0	0	0	0	0	0	0	0	0	59.808	60.492	95.784	132.776	170.847	209.595	248.737	288.085	327.525	366.949	406.315	445.579	484.719	523.719
CC(C=C)C	522	70.135	C5H10	3-methylbut-1-ene	15	5	InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3	InChIKey=YHQXBTXEYZIYOV-UHFFFAOYSA-N	20.1	Exp	-168.5	Exp	Y	(de Lacy Costello et al. 2014)	5	10	0	0	0	0	0	0	0	0	0	0	0	0	0	75.772	76.466	112.193	149.665	188.228	227.478	267.133	306.999	346.953	386.911	426.797	466.589	506.258	545.79
C1CCCC1	523	70.135	C5H10	cyclopentane	15	5	InChI=1S/C5H10/c1-2-4-5-3-1/h1-5H2	InChIKey=RGSFGYAAUTVSQA-UHFFFAOYSA-N	49.3	Exp	-93.8	Exp	Y	(Fuentes et al. 1996)	5	10	0	0	0	0	0	0	0	0	0	0	0	0	0	38.529	39.304	79.524	121.897	165.607	210.151	255.186	300.502	345.947	391.418	436.853	482.195	527.437	572.546
CCC1CC1	524	70.135	C5H10	ethylcyclopropane	15	5	InChI=1S/C5H10/c1-2-5-3-4-5/h5H,2-4H2,1H3	InChIKey=FOTXAJDDGPYIFU-UHFFFAOYSA-N	35.9	Exp	-149.2	Exp	N		5	10	0	0	0	0	0	0	0	0	0	0	0	0	0	114.39	115.087	151.342	189.492	228.821	268.87	309.35	350.054	390.847	431.648	472.387	513.025	553.549	593.929
CC1CCC1	525	70.135	C5H10	methylcyclobutane	15	5	InChI=1S/C5H10/c1-5-3-2-4-5/h5H,2-4H2,1H3	InChIKey=BDJAEZRIGNCQBZ-UHFFFAOYSA-N	36.3	Exp	-161.5	Exp	N		5	10	0	0	0	0	0	0	0	0	0	0	0	0	0	86.594	87.363	127.24	169.1	212.19	256.028	300.309	344.828	389.445	434.074	478.642	523.115	567.472	611.686
CCCC=C	526	70.135	C5H10	pent-1-ene	15	5	InChI=1S/C5H10/c1-3-5-4-2/h3H,1,4-5H2,2H3	InChIKey=YWAKXRMUMFPDSH-UHFFFAOYSA-N	29.9	Exp	-165.2	Exp	Y	(Fuentes et al. 1996)	5	10	0	0	0	0	0	0	0	0	0	0	0	0	0	77.178	77.847	112.38	148.727	186.214	224.421	263.046	301.905	340.863	379.829	418.731	457.545	496.235	534.795
CC=CCC	527	70.135	C5H10	pent-2-ene	15	5	InChI=1S/C5H10/c1-3-5-4-2/h3,5H,4H2,1-2H3	InChIKey=QMMOXUPEWRXHJS-UHFFFAOYSA-N	36.3	Exp	-140.2	Exp	Y	(Griffin et al. 2010, Gu et al. 2013, de Lacy Costello et al. 2014)	5	10	0	0	0	0	0	0	0	0	0	0	0	0	0	67.191	67.864	102.738	139.385	177.165	215.649	254.549	293.673	332.895	372.123	411.288	450.36	489.311	528.129
B(C)(C)CN	530	70.93	C3H10BN	(dimethylboraneyl)methanamine	15	5	InChI=1S/C3H10BN/c1-4(2)3-5/h3,5H2,1-2H3	InChIKey=YSYFYKVMTRUJFA-UHFFFAOYSA-N	61.44	Pred	-77.74	Pred	N		3	10	0	1	0	0	0	0	0	1	0	0	0	0	0	44.961	45.769	87.145	130.033	173.821	218.133	262.706	307.382	352.048	396.625	441.071	485.355	529.468	573.386
CB(C)NC	532	70.93	C3H10BN	N,1,1-trimethylboranamine	15	5	InChI=1S/C3H10BN/c1-4(2)5-3/h5H,1-3H3	InChIKey=BORTXUKGEOWSPS-UHFFFAOYSA-N	41.27	Pred	-98.93	Pred	N		3	10	0	1	0	0	0	0	0	1	0	0	0	0	0	-122.589	-121.751	-78.802	-34.246	11.277	57.373	103.762	150.28	196.799	243.247	289.575	335.747	381.753	427.575
[N-]=[N+]=NC=O	534	71.039	CHN3O	formyl azide	6	5	InChI=1S/CHN3O/c2-4-3-1-5/h1H	InChIKey=XJRPXNWUCVZVJP-UHFFFAOYSA-N	370.95	Pred	152.32	Pred	N		1	1	0	0	0	0	0	0	0	3	1	0	0	0	0	201.403	201.728	218.319	235.155	252.098	269.057	285.997	302.892	319.725	336.488	353.178	369.804	386.351	402.827
N1CC=CO1	536	71.079	C3H5NO	2,3-dihydroisoxazole	10	5	InChI=1S/C3H5NO/c1-2-4-5-3-1/h1,3-4H,2H2	InChIKey=FJRPOHLDJUJARI-UHFFFAOYSA-N	111.85	Pred	-25.22	Pred	N		3	5	0	0	0	0	0	0	0	1	1	0	0	0	0	117.719	118.229	144.571	172.071	200.263	228.856	257.675	286.605	315.569	344.525	373.434	402.269	431.032	459.71
N1COC=C1	537	71.079	C3H5NO	2,3-dihydrooxazole	10	5	InChI=1S/C3H5NO/c1-2-5-3-4-1/h1-2,4H,3H2	InChIKey=ZABMHLDQFJHDSC-UHFFFAOYSA-N	111.85	Pred	-25.22	Pred	N		3	5	0	0	0	0	0	0	0	1	1	0	0	0	0	23.249	23.762	50.122	77.623	105.799	134.373	163.165	192.059	220.991	249.901	278.765	307.559	336.271	364.902
N1C=CCO1	538	71.079	C3H5NO	2,5-dihydroisoxazole	10	5	InChI=1S/C3H5NO/c1-2-4-5-3-1/h1-2,4H,3H2	InChIKey=OFJBYLCQNJHFMI-UHFFFAOYSA-N	111.85	Pred	-25.22	Pred	N		3	5	0	0	0	0	0	0	0	1	1	0	0	0	0	118.623	119.132	145.299	172.607	200.584	228.958	257.544	286.235	314.952	343.656	372.307	400.893	429.4	457.814
OC(C)C#N	539	71.079	C3H5NO	2-hydroxypropanenitrile	10	5	InChI=1S/C3H5NO/c1-3(5)2-4/h3,5H,1H3	InChIKey=WOFDVDFSGLBFAC-UHFFFAOYSA-N	183	Exp	-40	Exp	N		3	5	0	0	0	0	0	0	0	1	1	0	0	0	0	-73.232	-72.968	-59.169	-44.593	-29.558	-14.255	1.186	16.685	32.185	47.648	63.042	78.361	93.594	108.729
N#CCOC	540	71.079	C3H5NO	2-methoxyacetonitrile	10	5	InChI=1S/C3H5NO/c1-5-3-2-4/h3H2,1H3	InChIKey=QKPVEISEHYYHRH-UHFFFAOYSA-N	119	Exp	-52.67	Pred	N		3	5	0	0	0	0	0	0	0	1	1	0	0	0	0	31.697	32.15	55.36	79.439	104.034	128.943	154.015	179.161	204.319	229.444	254.518	279.509	304.419	329.235
N/C=C\C=O	541	71.079	C3H5NO	3-aminoacrylaldehyde	10	5	InChI=1S/C3H5NO/c4-2-1-3-5/h1-3H,4H2	InChIKey=UCRYVFBKCBUURB-UHFFFAOYSA-N	131.27	Pred	-33.21	Pred	N		3	5	0	0	0	0	0	0	0	1	1	0	0	0	0	-21.291	-20.83	2.795	27.249	52.221	77.511	102.977	128.533	154.106	179.659	205.159	230.593	255.947	281.219
OCCC#N	542	71.079	C3H5NO	3-hydroxypropanenitrile	10	5	InChI=1S/C3H5NO/c4-2-1-3-5/h5H,1,3H2	InChIKey=WSGYTJNNHPZFKR-UHFFFAOYSA-N	221	Exp	-46	Exp	N		3	5	0	0	0	0	0	0	0	1	1	0	0	0	0	-41.944	-41.524	-19.957	2.452	25.375	48.597	71.984	95.439	118.909	142.353	165.732	189.038	212.263	235.394
C=CC(N)=O	543	71.079	C3H5NO	acrylamide	10	5	InChI=1S/C3H5NO/c1-2-3(4)5/h2H,1H2,(H2,4,5)	InChIKey=HRPVXLWXLXDGHG-UHFFFAOYSA-N	192.6	Exp	84.5	Exp	Y	(DNP 2017)	3	5	0	0	0	0	0	0	0	1	1	0	0	0	0	-78.451	-77.971	-53.279	-27.687	-1.554	24.905	51.546	78.272	105.029	131.763	158.448	185.063	211.6	238.054
ON1CC=C1	544	71.079	C3H5NO	azet-1(2H)-ol	10	5	InChI=1S/C3H5NO/c5-4-2-1-3-4/h1-2,5H,3H2	InChIKey=IONIUMNVJVKXPM-UHFFFAOYSA-N	211.73	Pred	11.38	Pred	N		3	5	0	0	0	0	0	0	0	1	1	0	0	0	0	208.152	208.651	234.2	260.7	287.742	315.094	342.601	370.17	397.744	425.279	452.748	480.132	507.435	534.635
O=C1CCN1	545	71.079	C3H5NO	azetidin-2-one	10	5	InChI=1S/C3H5NO/c5-3-1-2-4-3/h1-2H2,(H,4,5)	InChIKey=MNFORVFSTILPAW-UHFFFAOYSA-N	216.01	Pred	35.56	Pred	N		3	5	0	0	0	0	0	0	0	1	1	0	0	0	0	-21.404	-20.902	4.808	31.537	58.857	86.535	114.391	142.333	170.297	198.231	226.112	253.921	281.642	309.28
O=C1CNC1	546	71.079	C3H5NO	azetidin-3-one	10	5	InChI=1S/C3H5NO/c5-3-1-4-2-3/h4H,1-2H2	InChIKey=XPRVSYXHPUYSGF-UHFFFAOYSA-N	142.36	Pred	5.89	Pred	N		3	5	0	0	0	0	0	0	0	1	1	0	0	0	0	36.317	36.819	62.719	89.694	117.296	145.265	173.441	201.704	229.998	258.267	286.487	314.628	342.693	370.664
CCN=C=O	547	71.079	C3H5NO	isocyanatoethane	10	5	InChI=1S/C3H5NO/c1-2-4-3-5/h2H2,1H3	InChIKey=WUDNUHPRLBTKOJ-UHFFFAOYSA-N	60	Exp	-64.47	Pred	Y	(de Lacy Costello et al. 2014)	3	5	0	0	0	0	0	0	0	1	1	0	0	0	0	-62.882	-62.419	-38.74	-14.191	10.896	36.311	61.898	87.576	113.27	138.938	164.554	190.098	215.556	240.925
C#CCNO	548	71.079	C3H5NO	N-(prop-2-yn-1-yl)hydroxylamine	10	5	InChI=1S/C3H5NO/c1-2-3-4-5/h1,4-5H,3H2	InChIKey=GXELRIQNUPNXJU-UHFFFAOYSA-N	158.14	Pred	-5.23	Pred	N		3	5	0	0	0	0	0	0	0	1	1	0	0	0	0	206.843	207.289	230.211	253.965	278.215	302.761	327.469	352.252	377.047	401.815	426.529	451.173	475.738	500.213
O=CNC=C	551	71.079	C3H5NO	N-vinylformamide	10	5	InChI=1S/C3H5NO/c1-2-4-3-5/h2-3H,1H2,(H,4,5)	InChIKey=ZQXSMRAEXCEDJD-UHFFFAOYSA-N	191.96	Pred	18.51	Pred	N		3	5	0	0	0	0	0	0	0	1	1	0	0	0	0	-51.223	-50.74	-25.945	-0.198	26.13	52.814	79.699	106.682	133.695	160.692	187.643	214.526	241.336	268.058
NOCC#C	552	71.079	C3H5NO	O-(prop-2-yn-1-yl)hydroxylamine	10	5	InChI=1S/C3H5NO/c1-2-3-5-4/h1H,3-4H2	InChIKey=CFLXYLWBJMISBG-UHFFFAOYSA-N	97.15	Pred	-27.03	Pred	N		3	5	0	0	0	0	0	0	0	1	1	0	0	0	0	233.159	233.599	256.193	279.622	303.555	327.79	352.195	376.679	401.181	425.661	450.081	474.433	498.706	522.895
CN=C=NN	554	71.083	C2H5N3	1-hydrazineylidene-N-methylmethanimine	10	5	InChI=1S/C2H5N3/c1-4-2-5-3/h3H2,1H3	InChIKey=AEKBRBKECLXYAC-UHFFFAOYSA-N	103.79	Pred	-62.08	Pred	N		2	5	0	0	0	0	0	0	0	3	0	0	0	0	0	310.397	311.011	342.227	374.343	406.976	439.893	472.935	505.997	539.018	571.963	604.787	637.491	670.061	702.495
N#CN(N)C	555	71.083	C2H5N3	1-methylhydrazine-1-carbonitrile	10	5	InChI=1S/C2H5N3/c1-5(4)2-3/h4H2,1H3	InChIKey=SUHBXOBWBHTFMC-UHFFFAOYSA-N	156.73	Pred	-1.14	Pred	N		2	5	0	0	0	0	0	0	0	3	0	0	0	0	0	311.795	312.417	344.233	376.975	410.242	443.796	477.479	511.181	544.852	578.446	611.923	645.286	678.518	711.608
N\1=C\NNC/1	557	71.083	C2H5N3	2,3-dihydro-1H-1,2,4-triazole	10	5	InChI=1S/C2H5N3/c1-3-2-5-4-1/h1,5H,2H2,(H,3,4)	InChIKey=JRLFRFTXXMZSND-UHFFFAOYSA-N	269	Pred	66.72	Pred	N		2	5	0	0	0	0	0	0	0	3	0	0	0	0	0	286.229	286.911	321.832	358.034	394.966	432.295	469.817	507.401	544.971	582.478	619.878	657.17	694.323	731.348
C1CN=NN1	558	71.083	C2H5N3	4,5-dihydro-1H-1,2,3-triazole	10	5	InChI=1S/C2H5N3/c1-2-4-5-3-1/h1-2H2,(H,3,4)	InChIKey=GBLQGXFTPLQBTA-UHFFFAOYSA-N	196.11	Pred	26.42	Pred	N		2	5	0	0	0	0	0	0	0	3	0	0	0	0	0	289.388	290.065	324.988	361.15	398.018	435.254	472.667	510.13	547.569	584.934	622.189	659.329	696.334	733.197
[N-]=[N+]=NCC	559	71.083	C2H5N3	azidoethane	10	5	InChI=1S/C2H5N3/c1-2-4-5-3/h2H2,1H3	InChIKey=UCSVJZQSZZAKLD-UHFFFAOYSA-N	339.53	Pred	120.56	Pred	N		2	5	0	0	0	0	0	0	0	3	0	0	0	0	0	349.22	349.838	381.432	413.994	447.103	480.507	514.04	547.593	581.113	614.551	647.872	681.075	714.146	747.074
N#CNCN	560	71.083	C2H5N3	N-(aminomethyl)cyanamide	10	5	InChI=1S/C2H5N3/c3-1-5-2-4/h5H,1,3H2	InChIKey=OURJZUCJZGOCPT-UHFFFAOYSA-N	175.92	Pred	14.55	Pred	N		2	5	0	0	0	0	0	0	0	3	0	0	0	0	0	236.785	237.41	269.268	302.06	335.385	368.998	402.741	436.51	470.245	503.906	537.455	570.881	604.187	637.351
N(\N=C\N)=C	561	71.083	C2H5N3	N'-methyleneformohydrazonamide	10	5	InChI=1S/C2H5N3/c1-4-5-2-3/h2H,1H2,(H2,3,5)	InChIKey=XZQPONMJEZGAPO-UHFFFAOYSA-N	100.09	Pred	-67.29	Pred	N		2	5	0	0	0	0	0	0	0	3	0	0	0	0	0	282.766	283.401	315.637	348.739	382.325	416.173	450.124	484.08	517.991	551.81	585.506	619.076	652.511	685.807
CCN1CC1	562	71.123	C4H9N	1-ethylaziridine	14	5	InChI=1S/C4H9N/c1-2-5-3-4-5/h2-4H2,1H3	InChIKey=UJGVUACWGCQEAO-UHFFFAOYSA-N	62.17	Pred	-60.68	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	0	0	0	156.545	157.329	197.694	239.821	282.998	326.806	370.958	415.269	459.619	503.936	548.15	592.242	636.185	679.972
NC1(CC1)C	563	71.123	C4H9N	1-methylcyclopropan-1-amine	14	5	InChI=1S/C4H9N/c1-4(5)2-3-4/h2-3,5H2,1H3	InChIKey=VSRXAWSAKJABKW-UHFFFAOYSA-N	78.87	Pred	-40.42	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	0	0	0	130.979	131.769	172.34	214.511	257.642	301.34	345.342	389.48	433.65	477.765	521.78	565.667	609.404	652.984
CC1(C)CN1	564	71.123	C4H9N	2,2-dimethylaziridine	14	5	InChI=1S/C4H9N/c1-4(2)3-5-4/h5H,3H2,1-2H3	InChIKey=FGRJGEWVJCCOJJ-UHFFFAOYSA-N	77.9	Pred	-29.81	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	0	0	0	141.592	142.367	182.319	223.924	266.52	309.704	353.206	396.854	440.532	484.155	527.677	571.067	614.314	657.395
CC1C(C)N1	565	71.123	C4H9N	2,3-dimethylaziridine	14	5	InChI=1S/C4H9N/c1-3-4(2)5-3/h3-5H,1-2H3	InChIKey=DNPSMEGHIHDFAJ-UHFFFAOYSA-N	83.79	Pred	-42.16	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	0	0	0	140.988	141.768	181.979	223.902	266.861	310.432	354.346	398.419	442.529	486.602	530.582	574.433	618.137	661.684
CCC1CN1	566	71.123	C4H9N	2-ethylaziridine	14	5	InChI=1S/C4H9N/c1-2-4-3-5-4/h4-5H,2-3H2,1H3	InChIKey=CSWPOLMVXVBCSV-UHFFFAOYSA-N	90.89	Pred	-37.97	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	0	0	0	146.637	147.417	187.71	229.785	272.938	316.742	360.894	405.222	449.601	493.944	538.195	582.328	626.323	670.156
CC1NCC1	567	71.123	C4H9N	2-methylazetidine	14	5	InChI=1S/C4H9N/c1-4-2-3-5-4/h4-5H,2-3H2,1H3	InChIKey=DLBWPRNUXWYLRN-UHFFFAOYSA-N	93.12	Pred	-39.08	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	0	0	0	127.019	127.821	169.298	212.63	257.079	302.19	347.665	393.322	439.037	484.712	530.303	575.773	621.103	666.28
NC1C(C)C1	568	71.123	C4H9N	2-methylcyclopropan-1-amine	14	5	InChI=1S/C4H9N/c1-3-2-4(3)5/h3-4H,2,5H2,1H3	InChIKey=PYTANBUURZFYHD-UHFFFAOYSA-N	84.74	Pred	-52.77	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	0	0	0	132.681	133.468	173.966	216.133	259.305	303.083	347.191	391.456	435.758	480.026	524.201	568.252	612.161	655.908
NCC(C)=C	569	71.123	C4H9N	2-methylprop-2-en-1-amine	14	5	InChI=1S/C4H9N/c1-4(2)3-5/h1,3,5H2,2H3	InChIKey=VXDHQYLFEYUMFY-UHFFFAOYSA-N	79.11	Pred	-69.12	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	0	0	0	110.651	111.39	149.49	189.173	229.83	271.077	312.651	354.383	396.155	437.892	479.529	521.053	562.431	603.647
CC1CNC1	570	71.123	C4H9N	3-methylazetidine	14	5	InChI=1S/C4H9N/c1-4-2-5-3-4/h4-5H,2-3H2,1H3	InChIKey=HTHMVKNHGOVITA-UHFFFAOYSA-N	93.12	Pred	-39.08	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	0	0	0	130.148	130.946	172.246	215.41	259.689	304.642	349.961	395.465	441.023	486.553	531.995	577.316	622.497	667.527
NCCC=C	571	71.123	C4H9N	but-3-en-1-amine	14	5	InChI=1S/C4H9N/c1-2-3-4-5/h2H,1,3-5H2	InChIKey=ASVKKRLMJCWVQF-UHFFFAOYSA-N	85.85	Pred	-60.18	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	0	0	0	117.239	117.972	155.828	195.331	235.857	276.999	318.492	360.153	401.873	443.558	485.161	526.649	567.994	609.188
NC(C=C)C	572	71.123	C4H9N	but-3-en-2-amine	14	5	InChI=1S/C4H9N/c1-3-4(2)5/h3-4H,1,5H2,2H3	InChIKey=JDCBWJCUHSVVMN-UHFFFAOYSA-N	70.88	Pred	-72.05	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	0	0	0	116.233	116.997	156.195	196.967	238.704	281.025	323.667	366.462	409.299	452.094	494.797	537.378	579.824	622.105
NC1CCC1	573	71.123	C4H9N	cyclobutanamine	14	5	InChI=1S/C4H9N/c5-4-2-1-3-4/h4H,1-3,5H2	InChIKey=KZZKOVLJUKWSKX-UHFFFAOYSA-N	82	Exp	-49.69	Pred	Y	(de Lacy Costello et al. 2014)	4	9	0	0	0	0	0	0	0	1	0	0	0	0	0	161.142	161.948	203.536	246.944	291.45	336.606	382.12	427.82	473.566	519.288	564.921	610.443	655.824	701.046
NCC1CC1	574	71.123	C4H9N	cyclopropylmethanamine	14	5	InChI=1S/C4H9N/c5-3-4-1-2-4/h4H,1-3,5H2	InChIKey=IGSKHXTUVXSOMB-UHFFFAOYSA-N	91.83	Pred	-48.58	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	0	0	0	131.865	132.637	172.505	214.126	256.8	300.114	343.776	387.615	431.503	475.356	519.123	562.778	606.291	649.65
CNC1CC1	575	71.123	C4H9N	N-methylcyclopropanamine	14	5	InChI=1S/C4H9N/c1-5-4-2-3-4/h4-5H,2-3H2,1H3	InChIKey=VEBLEROFGPOMPB-UHFFFAOYSA-N	72.53	Pred	-69.52	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	0	0	0	142.798	143.579	183.797	225.766	268.789	312.441	356.44	400.609	444.826	489.003	533.09	577.053	620.875	664.544
CNCC=C	576	71.123	C4H9N	N-methylprop-2-en-1-amine	14	5	InChI=1S/C4H9N/c1-3-4-5-2/h3,5H,1,4H2,2H3	InChIKey=IOXXVNYDGIXMIP-UHFFFAOYSA-N	65	Exp	-81.16	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	0	0	0	129.349	130.096	168.714	209	250.321	292.271	334.567	377.039	419.558	462.05	504.45	546.741	588.88	630.875
C1CCCN1	577	71.123	C4H9N	pyrrolidine	14	5	InChI=1S/C4H9N/c1-2-4-5-3-1/h5H,1-4H2	InChIKey=RWRDLPDLKQPQOW-UHFFFAOYSA-N	86.5	Exp	-57.8	Exp	Y	(Irwin et al. 2012, DNP 2017)	4	9	0	0	0	0	0	0	0	1	0	0	0	0	0	114.14	114.931	155.824	198.74	242.883	287.77	333.07	378.593	424.203	469.8	515.32	560.739	606.025	651.165
OCB(C)C	582	71.914	C3H9BO	(dimethylboraneyl)methanol	14	5	InChI=1S/C3H9BO/c1-4(2)3-5/h5H,3H2,1-2H3	InChIKey=VYDANENCCVDQOK-UHFFFAOYSA-N	88.71	Pred	-81	Pred	N		3	9	0	1	0	0	0	0	0	0	1	0	0	0	0	-176.329	-175.622	-139.473	-102.07	-63.924	-25.354	13.428	52.287	91.127	129.887	168.525	207.026	245.377	283.562
O(B(C)C)C	584	71.914	C3H9BO	methoxydimethylborane	14	5	InChI=1S/C3H9BO/c1-4(2)5-3/h1-3H3	InChIKey=BEQHHTPEGVHORR-UHFFFAOYSA-N	19.24	Pred	-120.58	Pred	N		3	9	0	1	0	0	0	0	0	0	1	0	0	0	0	-326.214	-325.502	-289.049	-251.249	-212.629	-173.527	-134.176	-94.72	-55.263	-15.866	23.422	62.579	101.591	140.441
O=PC#C	586	72.0028	C2HOP	ethynyl(oxo)phosphane	5	4	InChI=1S/C2HOP/c1-2-4-3/h1H	InChIKey=UMODFQRVMPZGIZ-UHFFFAOYSA-N	93.03	Pred	-53.43	Pred	N		2	1	0	0	0	0	0	0	0	0	1	1	0	0	0	-24.997	-25.128	-31.523	-37.971	-44.587	-51.42	-58.487	-65.796	-73.355	-81.163	-88.137	-91.221	-94.298	-97.805
C(=O)C#C(F)	587	72.0384	C3HFO	3-fluoropropiolaldehyde	6	5	InChI=1S/C3HFO/c4-2-1-3-5/h3H	InChIKey=FFJDESIYXBXVFH-UHFFFAOYSA-N	80.43	Pred	-33.8	Pred	N		3	1	0	0	0	0	1	0	0	0	1	0	0	0	0	1.344	1.331	0.833	0.417	0.108	-0.102	-0.217	-0.259	-0.225	-0.138	-0.001	0.186	0.4	0.657
P1C=CC1	588	72.0468	C3H5P	1,2-dihydrophosphete	9	4	InChI=1S/C3H5P/c1-2-4-3-1/h1-2,4H,3H2	InChIKey=UJPZNVXMZCSJLL-UHFFFAOYSA-N	52.86	Pred	-97.22	Pred	N		3	5	0	0	0	0	0	0	0	0	0	1	0	0	0	203.702	203.918	215.709	228.65	242.282	256.37	270.75	285.313	299.994	314.744	330.609	350.613	370.846	390.868
CPC#C	589	72.0468	C3H5P	ethynyl(methyl)phosphane	9	4	InChI=1S/C3H5P/c1-3-4-2/h1,4H,2H3	InChIKey=XRAXLJJAJSVXBT-UHFFFAOYSA-N	46.65	Pred	-87.02	Pred	N		3	5	0	0	0	0	0	0	0	0	0	1	0	0	0	201.55	201.719	210.911	220.985	231.605	242.598	253.831	265.218	276.714	288.256	300.91	317.698	334.716	351.519
C#CCP	590	72.0468	C3H5P	prop-2-yn-1-ylphosphane	9	4	InChI=1S/C3H5P/c1-2-3-4/h1H,3-4H2	InChIKey=MWHVZVFUKFSZMB-UHFFFAOYSA-N	68.62	Pred	-72.42	Pred	N		3	5	0	0	0	0	0	0	0	0	0	1	0	0	0	226.957	227.129	236.545	246.925	257.905	269.282	280.918	292.724	304.635	316.603	329.681	346.901	364.347	381.571
C(=C)=CP	591	72.0468	C3H5P	propa-1,2-dien-1-ylphosphane	9	4	InChI=1S/C3H5P/c1-2-3-4/h3H,1,4H2	InChIKey=WWPYBNWNNHQNDJ-UHFFFAOYSA-N	49.56	Pred	-110.15	Pred	N		3	5	0	0	0	0	0	0	0	0	0	1	0	0	0	154.593	154.76	163.864	173.912	184.546	195.57	206.858	218.308	229.863	241.473	254.194	271.056	288.136	305.002
CC(C=O)=O	592	72.063	C3H4O2	2-oxopropanal	9	5	InChI=1S/C3H4O2/c1-3(5)2-4/h2H,1H3	InChIKey=AIJULSRZWUXGPQ-UHFFFAOYSA-N	72	Exp	-54.17	Pred	Y	(Fox and Wallace. 1997, Wishart et al. 2013, de Lacy Costello et al. 2014)	3	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-220.313	-219.974	-202.505	-184.406	-165.915	-147.19	-128.327	-109.402	-90.465	-71.541	-52.659	-33.822	-15.043	3.669
OC(C=C)=O	593	72.063	C3H4O2	acrylic acid	9	5	InChI=1S/C3H4O2/c1-2-3(4)5/h2H,1H2,(H,4,5)	InChIKey=NIXOWILDQLNWCW-UHFFFAOYSA-N	141	Exp	12.5	Exp	Y	(Wishart et al. 2013, de Lacy Costello et al. 2014)	3	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-276.889	-276.537	-258.603	-240.023	-221.052	-201.847	-182.506	-163.101	-143.678	-124.265	-104.89	-85.564	-66.292	-47.086
O=CCC=O	594	72.063	C3H4O2	malonaldehyde	9	5	InChI=1S/C3H4O2/c4-2-1-3-5/h2-3H,1H2	InChIKey=WSMYVTOQOOLQHP-UHFFFAOYSA-N	121.51	Pred	72	Exp	Y	(de Lacy Costello et al. 2014)	3	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-275.54	-275.19	-257.296	-238.691	-219.652	-200.344	-180.882	-161.349	-141.787	-122.237	-102.719	-83.254	-63.836	-44.488
O=C1CCO1	595	72.063	C3H4O2	oxetan-2-one	9	5	InChI=1S/C3H4O2/c4-3-1-2-5-3/h1-2H2	InChIKey=VEZXCJBBBCKRPI-UHFFFAOYSA-N	162	Exp	-33.4	Exp	Y	(Cheng et al. 2010)	3	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-226.416	-226.022	-205.821	-184.78	-163.237	-141.403	-119.399	-97.311	-75.194	-53.079	-31.003	-8.972	13.009	34.928
O=C1COC1	596	72.063	C3H4O2	oxetan-3-one	9	5	InChI=1S/C3H4O2/c4-3-1-5-2-3/h1-2H2	InChIKey=ROADCYAOHVSOLQ-UHFFFAOYSA-N	111.5	Pred	-42.35	Pred	N		3	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-169.454	-169.057	-148.848	-127.821	-106.314	-84.527	-62.579	-40.562	-18.515	3.521	25.519	47.465	69.362	91.184
O=CC1OC1	597	72.063	C3H4O2	oxirane-2-carbaldehyde	9	5	InChI=1S/C3H4O2/c4-1-3-2-5-3/h1,3H,2H2	InChIKey=IWYRWIUNAVNFPE-UHFFFAOYSA-N	112.5	Exp	-62	Exp	N		3	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-128.605	-128.24	-109.531	-90.047	-70.095	-49.863	-29.471	-9.007	11.491	31.973	52.419	72.82	93.168	113.448
O=COC=C	598	72.063	C3H4O2	vinyl formate	9	5	InChI=1S/C3H4O2/c1-2-5-3-4/h2-3H,1H2	InChIKey=GFJVXXWOPWLRNU-UHFFFAOYSA-N	53.07	Pred	-87.66	Pred	N		3	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-244.341	-243.991	-225.854	-207.023	-187.767	-168.253	-148.593	-128.859	-109.105	-89.361	-69.651	-49.979	-30.37	-10.823
ONCC#N	599	72.067	C2H4N2O	2-(hydroxyamino)acetonitrile	9	5	InChI=1S/C2H4N2O/c3-1-2-4-5/h4-5H,2H2	InChIKey=ZFEALYQDYUPIGS-UHFFFAOYSA-N	212.76	Pred	14.09	Pred	N		2	4	0	0	0	0	0	0	0	2	1	0	0	0	0	135.747	136.258	162.271	189.02	216.184	243.574	271.062	298.574	326.055	353.476	380.807	408.052	435.191	462.221
C1N\N=N/N1	600	72.071	CH4N4	4,5-dihydro-1H-tetrazole	9	5	InChI=1S/CH4N4/c1-2-4-5-3-1/h1H2,(H,2,5)(H,3,4)	InChIKey=PZJFUNZDCRKXPZ-UHFFFAOYSA-N	227.33	Pred	63.53	Pred	N		1	4	0	0	0	0	0	0	0	4	0	0	0	0	0	384.887	385.605	422.359	460.215	498.651	537.367	576.181	614.983	653.705	692.324	730.799	769.124	807.298	845.312
C(F)=C(C1)(C1)	601	72.0824	C4H5F	(fluoromethylene)cyclopropane	10	5	InChI=1S/C4H5F/c5-3-4-1-2-4/h3H,1-2H2	InChIKey=HFRDQHNVKVBOHX-UHFFFAOYSA-N	37.95	Pred	-98.35	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	0	14.526	14.836	31.011	48.138	65.874	84.004	102.388	120.93	139.552	158.22	176.888	195.545	214.172	232.763
FCC1=CC1	602	72.0824	C4H5F	1-(fluoromethyl)cycloprop-1-ene	10	5	InChI=1S/C4H5F/c5-3-4-1-2-4/h1H,2-3H2	InChIKey=UDGNIPOHQHITKN-UHFFFAOYSA-N	35.63	Pred	-97.56	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	0	96.975	97.265	112.448	128.541	145.214	162.269	179.558	196.989	214.497	232.035	249.573	267.085	284.573	302.016
FC(C1)=C1C	603	72.0824	C4H5F	1-fluoro-2-methylcycloprop-1-ene	10	5	InChI=1S/C4H5F/c1-3-2-4(3)5/h2H2,1H3	InChIKey=LPKMHTBASVVQDG-UHFFFAOYSA-N	33.36	Pred	-91.97	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	0	102.882	103.176	118.454	134.571	151.242	168.274	185.539	202.94	220.429	237.947	255.464	272.963	290.443	307.87
C=C(C1)(C1F)	604	72.0824	C4H5F	1-fluoro-2-methylenecyclopropane	10	5	InChI=1S/C4H5F/c1-3-2-4(3)5/h4H,1-2H2	InChIKey=OTTGHXUYGRDJAF-UHFFFAOYSA-N	20.09	Pred	-104.02	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	0	25.004	25.314	41.592	58.791	76.574	94.74	113.14	131.686	150.312	168.972	187.629	206.273	224.889	243.465
FC1=CC1C	605	72.0824	C4H5F	1-fluoro-3-methylcycloprop-1-ene	10	5	InChI=1S/C4H5F/c1-3-2-4(3)5/h2-3H,1H3	InChIKey=OWJYLBRLNBGPKX-UHFFFAOYSA-N	27.96	Pred	-101.92	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	0	114.49	114.789	130.177	146.421	163.213	180.367	197.751	215.271	232.868	250.495	268.117	285.728	303.305	320.843
C(CC#CF)	606	72.0824	C4H5F	1-fluorobut-1-yne	10	5	InChI=1S/C4H5F/c1-2-3-4-5/h2H2,1H3	InChIKey=ZFPFWIVAJLCVOG-UHFFFAOYSA-N	41.37	Pred	-60.57	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	0	67.613	67.885	82.066	97.053	112.579	128.473	144.602	160.887	177.263	193.679	210.1	226.517	242.905	259.266
C(C)#C(CF)	607	72.0824	C4H5F	1-fluorobut-2-yne	10	5	InChI=1S/C4H5F/c1-2-3-4-5/h4H2,1H3	InChIKey=IGHFHTRBISWTOK-UHFFFAOYSA-N	41.37	Pred	-60.57	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	0	21.947	22.217	36.255	51.13	66.563	82.374	98.428	114.636	130.937	147.276	163.621	179.954	196.266	212.539
C=C(C=CF)	608	72.0824	C4H5F	1-fluorobuta-1,3-diene	10	5	InChI=1S/C4H5F/c1-2-3-4-5/h2-4H,1H2	InChIKey=IGPWAITWXGQPMD-UHFFFAOYSA-N	28.43	Pred	-120.82	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	0	-40.377	-40.072	-24.286	-7.579	9.743	27.479	45.476	63.64	81.908	100.218	118.543	136.857	155.154	173.415
C(C1)(C=C1F)	609	72.0824	C4H5F	1-fluorocyclobut-1-ene	10	5	InChI=1S/C4H5F/c5-4-2-1-3-4/h2H,1,3H2	InChIKey=RLMMCBZQTSRCHJ-UHFFFAOYSA-N	38.04	Pred	-98.62	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	0	7.831	8.16	25.151	43.162	61.818	80.891	100.221	119.715	139.295	158.915	178.545	198.158	217.74	237.285
C=C(C(F)=C)	610	72.0824	C4H5F	2-fluorobuta-1,3-diene	10	5	InChI=1S/C4H5F/c1-3-4(2)5/h3H,1-2H2	InChIKey=BQHQZFUAEAVJRE-UHFFFAOYSA-N	12	Exp	-131.28	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	0	-50.883	-50.576	-34.493	-17.51	0.059	18.019	36.226	54.597	73.052	91.551	110.054	128.551	147.017	165.449
FCC1C=C1	611	72.0824	C4H5F	3-(fluoromethyl)cycloprop-1-ene	10	5	InChI=1S/C4H5F/c5-3-4-1-2-4/h1-2,4H,3H2	InChIKey=QMOPIAHYIZVEBQ-UHFFFAOYSA-N	30.24	Pred	-107.52	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	0	103.214	103.508	118.763	134.947	151.718	168.874	186.266	203.799	221.412	239.056	256.698	274.324	291.914	309.469
CC1=CC1F	612	72.0824	C4H5F	3-fluoro-1-methylcycloprop-1-ene	10	5	InChI=1S/C4H5F/c1-3-2-4(3)5/h2,4H,1H3	InChIKey=WMZXUUWZRKPLIQ-UHFFFAOYSA-N	27.96	Pred	-101.92	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	0	69.16	69.456	84.881	101.174	118.02	135.225	152.657	170.224	187.861	205.526	223.193	240.831	258.44	276.009
FC1(C)C=C1	613	72.0824	C4H5F	3-fluoro-3-methylcycloprop-1-ene	10	5	InChI=1S/C4H5F/c1-4(5)2-3-4/h2-3H,1H3	InChIKey=ILQMIQIQRPIROW-UHFFFAOYSA-N	16.12	Pred	-99.69	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	0	66.116	66.397	80.978	96.381	112.304	128.565	145.035	161.621	178.276	194.947	211.606	228.242	244.843	261.4
C(C(F)C#C)	614	72.0824	C4H5F	3-fluorobut-1-yne	10	5	InChI=1S/C4H5F/c1-3-4(2)5/h1,4H,2H3	InChIKey=HKTPSDLWBRPMQC-UHFFFAOYSA-N	15.43	Pred	-105.21	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	0	31.009	31.299	46.203	61.925	78.184	94.797	111.638	128.611	145.665	162.753	179.841	196.915	213.953	230.961
C(C1F)(C=C1)	615	72.0824	C4H5F	3-fluorocyclobut-1-ene	10	5	InChI=1S/C4H5F/c5-4-2-1-3-4/h1-2,4H,3H2	InChIKey=XYJLZSYYXVMYRV-UHFFFAOYSA-N	32.67	Pred	-108.57	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	0	11.68	12.008	29.062	47.149	65.885	85.04	104.445	124.012	143.658	163.347	183.03	202.702	222.35	241.954
C(F)(CC#C)	616	72.0824	C4H5F	4-fluorobut-1-yne	10	5	InChI=1S/C4H5F/c1-2-3-4-5/h1H,3-4H2	InChIKey=CQFCDAVYXPMTRE-UHFFFAOYSA-N	31.55	Pred	-93	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	0	40.219	40.508	55.538	71.467	87.982	104.889	122.042	139.355	156.762	174.21	191.665	209.106	226.531	243.919
COC=CC	617	72.107	C4H8O	1-methoxyprop-1-ene	13	5	InChI=1S/C4H8O/c1-3-4-5-2/h3-4H,1-2H3	InChIKey=QHMVQKOXILNZQR-UHFFFAOYSA-N	54.96	Pred	-101.37	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-54.379	-53.762	-22.059	11.029	44.977	79.451	114.221	149.142	184.111	219.059	253.926	288.703	323.361	357.894
OC1(CC1)C	618	72.107	C4H8O	1-methylcyclopropan-1-ol	13	5	InChI=1S/C4H8O/c1-4(5)2-3-4/h5H,2-3H2,1H3	InChIKey=NCTCZGRRDXIGIY-UHFFFAOYSA-N	86.34	Pred	-49.45	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-49.057	-48.393	-14.287	21.173	57.437	94.179	131.184	168.304	205.451	242.552	279.567	316.475	353.26	389.905
CC1(C)CO1	619	72.107	C4H8O	2,2-dimethyloxirane	13	5	InChI=1S/C4H8O/c1-4(2)3-5-4/h3H2,1-2H3	InChIKey=GELKGHVAFRCJNA-UHFFFAOYSA-N	52	Exp	-79.02	Pred	Y	(Wishart et al. 2013)	4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-26.827	-26.162	7.995	43.586	80.037	117.014	154.277	191.677	229.122	266.524	303.851	341.08	378.18	415.158
CC1C(C)O1	620	72.107	C4H8O	2,3-dimethyloxirane	13	5	InChI=1S/C4H8O/c1-3-4(2)5-3/h3-4H,1-2H3	InChIKey=PQXKWPLDPFFDJP-UHFFFAOYSA-N	56.5	Exp	-85	Exp	N		4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-24.372	-23.714	10.216	45.607	81.886	118.708	155.822	193.088	230.394	267.676	304.878	341.986	378.967	415.824
CCC1CO1	621	72.107	C4H8O	2-ethyloxirane	13	5	InChI=1S/C4H8O/c1-2-4-3-5-4/h4H,2-3H2,1H3	InChIKey=RBACIKXCRWGCBB-UHFFFAOYSA-N	63.3	Exp	-150	Exp	Y	(Duque et al. 2001, Schomburg et al. 2002, Peter et al. 2013)	4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-13.48	-12.834	20.641	55.642	91.576	128.078	164.895	201.872	238.9	275.909	312.849	349.686	386.417	423.01
COC(C)=C	622	72.107	C4H8O	2-methoxyprop-1-ene	13	5	InChI=1S/C4H8O/c1-4(2)5-3/h1H2,2-3H3	InChIKey=YOWQWFMSQCOSBA-UHFFFAOYSA-N	35	Exp	-111.66	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-54.565	-53.935	-21.423	12.439	47.131	82.33	117.804	153.412	189.064	224.673	260.208	295.645	330.956	366.134
CC1OCC1	623	72.107	C4H8O	2-methyloxetane	13	5	InChI=1S/C4H8O/c1-4-2-3-5-4/h4H,2-3H2,1H3	InChIKey=FZIIBDOXPQOKBP-UHFFFAOYSA-N	59	Exp	-88.07	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-45.6	-44.921	-9.956	26.601	64.128	102.227	140.645	179.226	217.86	256.472	295.015	333.459	371.79	409.992
C=C(C)CO	624	72.107	C4H8O	2-methylprop-2-en-1-ol	13	5	InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3	InChIKey=BYDRTKVGBRTTIT-UHFFFAOYSA-N	105.69	Pred	-72.59	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-53.538	-52.922	-21.254	11.756	45.582	79.903	114.505	149.242	184.009	218.746	253.407	287.963	322.403	356.708
COCC=C	625	72.107	C4H8O	3-methoxyprop-1-ene	13	5	InChI=1S/C4H8O/c1-3-4-5-2/h3H,1,4H2,2H3	InChIKey=FASUFOTUSHAIHG-UHFFFAOYSA-N	44	Exp	-102.6	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-28.48	-27.842	4.928	39.11	74.16	109.735	145.603	181.62	217.679	253.71	289.672	325.527	361.267	396.882
CC1COC1	626	72.107	C4H8O	3-methyloxetane	13	5	InChI=1S/C4H8O/c1-4-2-5-3-4/h4H,2-3H2,1H3	InChIKey=VJQHJNIGWOABDZ-UHFFFAOYSA-N	59.7	Pred	-88.07	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-35.988	-35.311	-0.48	35.951	73.346	111.321	149.617	188.07	226.589	265.075	303.495	341.821	380.029	418.102
C/C=C\CO	629	72.107	C4H8O	but-2-en-1-ol	13	5	InChI=1S/C4H8O/c1-2-3-4-5/h2-3,5H,4H2,1H3	InChIKey=WCASXYBKJHWFMY-UHFFFAOYSA-N	121.2	Exp	-30	Exp	Y	(Wishart et al. 2013, de Lacy Costello et al. 2014)	4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-53.032	-52.415	-20.56	12.664	46.73	81.311	116.182	151.194	186.252	221.278	256.229	291.083	325.821	360.432
OCCC=C	631	72.107	C4H8O	but-3-en-1-ol	13	5	InChI=1S/C4H8O/c1-2-3-4-5/h2,5H,1,3-4H2	InChIKey=ZSPTYLOMNJNZNG-UHFFFAOYSA-N	113.5	Exp	-63.72	Pred	Y	(Wishart et al. 2013)	4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-58.199	-57.6	-26.862	5.258	38.237	71.732	105.523	139.459	173.436	207.393	241.273	275.06	308.725	342.265
OC(C=C)C	632	72.107	C4H8O	but-3-en-2-ol	13	5	InChI=1S/C4H8O/c1-3-4(2)5/h3-5H,1H2,2H3	InChIKey=MKUWVMRNQOOSAT-UHFFFAOYSA-N	97	Exp	-77.7	Pred	Y	(Sun et al. 2012)	4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-50.901	-50.266	-17.494	16.583	51.465	86.835	122.473	158.241	194.041	229.807	265.493	301.083	336.549	371.884
CC(CC)=O	633	72.107	C4H8O	butan-2-one	13	5	InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3	InChIKey=ZWEHNKRNPOVVGH-UHFFFAOYSA-N	79.6	Exp	-86.67	Exp	Y	(Diaz et al. 2002, Papaleo et al. 2013, DNP 2017)	4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-148.564	-147.95	-116.273	-83.21	-49.285	-14.841	19.894	54.777	89.7	124.598	159.421	194.141	228.741	263.222
O=CCCC	634	72.107	C4H8O	butyraldehyde	13	5	InChI=1S/C4H8O/c1-2-3-4-5/h4H,2-3H2,1H3	InChIKey=ZTQSAGDEMFDKMZ-UHFFFAOYSA-N	74.8	Exp	-99	Exp	Y	(Cha and Cadwallader 1995, Ouzouni et al. 2009, Irwin et al. 2012, DNP 2017)	4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-115.853	-115.246	-83.953	-51.19	-17.518	16.71	51.262	85.974	120.737	155.487	190.167	224.748	259.22	293.566
OC1CCC1	635	72.107	C4H8O	cyclobutanol	13	5	InChI=1S/C4H8O/c5-4-2-1-3-4/h4-5H,1-3H2	InChIKey=KTHXBEHDVMTNOH-UHFFFAOYSA-N	124	Exp	-55.54	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-44.826	-44.154	-9.422	26.857	64.073	101.837	139.914	178.138	216.407	254.655	292.83	330.898	368.858	406.685
OCC1CC1	636	72.107	C4H8O	cyclopropylmethanol	13	5	InChI=1S/C4H8O/c5-3-4-1-2-4/h4-5H,1-3H2	InChIKey=GUDMZGLFZNLYEY-UHFFFAOYSA-N	117.89	Pred	-52.19	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-32.655	-32.004	1.615	36.709	72.693	109.208	146.021	182.981	219.978	256.946	293.841	330.638	367.317	403.867
CCOC=C	637	72.107	C4H8O	ethoxyethene	13	5	InChI=1S/C4H8O/c1-3-5-4-2/h3H,1,4H2,2H3	InChIKey=FJKIXWOMBXYWOQ-UHFFFAOYSA-N	35.5	Exp	-115.8	Exp	Y	(Gu et al. 2013, de Lacy Costello et al. 2014)	4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-52.204	-51.608	-20.93	11.15	44.095	77.569	111.341	145.257	179.22	213.155	247.017	280.783	314.434	347.951
O=CC(C)C	638	72.107	C4H8O	isobutyraldehyde	13	5	InChI=1S/C4H8O/c1-4(2)3-5/h3-4H,1-2H3	InChIKey=AMIMRNSIRUDHCM-UHFFFAOYSA-N	64.5	Exp	-65.9	Exp	Y	(O Toole 1997, Feng et al. 2007, Irwin et al. 2012)	4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-122.05	-121.385	-87.165	-51.546	-15.06	21.961	59.272	96.733	134.246	171.721	209.13	246.437	283.631	320.695
COC1CC1	639	72.107	C4H8O	methoxycyclopropane	13	5	InChI=1S/C4H8O/c1-5-4-2-3-4/h4H,2-3H2,1H3	InChIKey=ZUVAACFIEPYYOP-UHFFFAOYSA-N	44.7	Exp	-119	Exp	N		4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-3.887	-3.233	30.485	65.694	101.802	138.446	175.386	212.47	249.596	286.692	323.708	360.628	397.425	434.093
C(C1)OC(C1)	640	72.107	C4H8O	tetrahydrofuran	13	5	InChI=1S/C4H8O/c1-2-4-5-3-1/h1-4H2	InChIKey=WYURNTSHIVDZCO-UHFFFAOYSA-N	65	Exp	-108.44	Exp	Y	(Fox and Wallace. 1997)	4	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-79.572	-78.871	-42.761	-4.891	34.053	73.642	113.609	153.771	194.012	234.251	274.437	314.533	354.527	394.386
C=NN(C)C	641	72.111	C3H8N2	1,1-dimethyl-2-methylenehydrazine	13	5	InChI=1S/C3H8N2/c1-4-5(2)3/h1H2,2-3H3	InChIKey=NDNVSJIXYFNRDR-UHFFFAOYSA-N	46.95	Pred	-101.29	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	229.497	230.326	272.753	316.651	361.406	406.649	452.136	497.705	543.257	588.72	634.052	679.229	724.226	769.048
N1(N(C)C1)C	642	72.111	C3H8N2	1,2-dimethyldiaziridine	13	5	InChI=1S/C3H8N2/c1-4-3-5(4)2/h3H2,1-2H3	InChIKey=HHUSPFWAFUDXFF-UHFFFAOYSA-N	66.44	Pred	-28.99	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	327.283	328.115	370.833	415.076	460.202	505.825	551.688	597.629	643.552	689.376	735.071	780.598	825.956	871.13
CCN=NC	643	72.111	C3H8N2	1-ethyl-2-methyldiazene	13	5	InChI=1S/C3H8N2/c1-3-5-4-2/h3H2,1-2H3	InChIKey=NRRFJODUDVGTJM-UHFFFAOYSA-N	39.76	Pred	-120.02	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	211.779	212.587	253.919	296.714	340.378	384.532	428.934	473.426	517.9	562.289	606.542	650.645	694.582	738.331
CN1CCN1	644	72.111	C3H8N2	1-methyl-1,2-diazetidine	13	5	InChI=1S/C3H8N2/c1-5-3-2-4-5/h4H,2-3H2,1H3	InChIKey=KBPLELGTRLXFAS-UHFFFAOYSA-N	104.16	Pred	-3.3	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	298.169	299.027	343.051	388.788	435.526	482.833	530.427	578.14	625.854	673.495	721.012	768.381	815.588	862.618
NN1C(C)C1	645	72.111	C3H8N2	2-methylaziridin-1-amine	13	5	InChI=1S/C3H8N2/c1-3-2-5(3)4/h3H,2,4H2,1H3	InChIKey=JLLBNBCZQAIKNL-UHFFFAOYSA-N	95.93	Pred	-16.95	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	277.045	277.886	321.002	365.662	411.231	457.318	503.662	550.104	596.545	642.903	689.136	735.224	781.143	826.882
NNCC=C	646	72.111	C3H8N2	allylhydrazine	13	5	InChI=1S/C3H8N2/c1-2-3-5-4/h2,5H,1,3-4H2	InChIKey=ZTILHLWDFSMCLZ-UHFFFAOYSA-N	106.85	Pred	-33.35	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	242.338	243.146	284.564	327.539	371.456	415.935	460.703	505.607	550.522	595.382	640.131	684.75	729.218	773.506
NN1CCC1	647	72.111	C3H8N2	azetidin-1-amine	13	5	InChI=1S/C3H8N2/c4-5-2-1-3-5/h1-4H2	InChIKey=BDIIXJCOXLQTKD-UHFFFAOYSA-N	105.09	Pred	-13.91	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	253.41	254.269	298.253	343.94	390.614	437.852	485.386	533.033	580.69	628.276	675.74	723.072	770.231	817.219
NC1CNC1	648	72.111	C3H8N2	azetidin-3-amine	13	5	InChI=1S/C3H8N2/c4-3-1-5-2-3/h3,5H,1-2,4H2	InChIKey=FDPKMJDUXJFKOI-UHFFFAOYSA-N	131.99	Pred	8.26	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	206.034	206.894	251.138	297.069	343.986	391.467	439.235	487.124	535.023	582.854	630.567	678.143	725.553	772.795
C1C(N1)CN	649	72.111	C3H8N2	aziridin-2-ylmethanamine	13	5	InChI=1S/C3H8N2/c4-1-3-2-5-3/h3,5H,1-2,4H2	InChIKey=AEXCVBXGIHNPIK-UHFFFAOYSA-N	129.9	Pred	9.41	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	252.617	253.455	296.517	341.21	386.863	433.067	479.551	526.152	572.762	619.301	665.721	712.001	758.122	804.069
NC1C(N)C1	650	72.111	C3H8N2	cyclopropane-1,2-diamine	13	5	InChI=1S/C3H8N2/c4-2-1-3(2)5/h2-3H,1,4-5H2	InChIKey=DQSBSLFFVASXRY-UHFFFAOYSA-N	124.12	Pred	-5.28	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	219.91	220.745	263.539	307.809	352.936	398.561	444.428	490.387	536.337	582.207	627.956	673.556	718.991	764.247
NNC1CC1	651	72.111	C3H8N2	cyclopropylhydrazine	13	5	InChI=1S/C3H8N2/c4-5-3-1-2-3/h3,5H,1-2,4H2	InChIKey=GPSINNCBFURFNQ-UHFFFAOYSA-N	112.65	Pred	-21.81	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	270.486	271.305	313.417	357.158	401.872	447.141	492.702	538.384	584.079	629.712	675.233	720.608	765.829	810.883
N1CNCC1	652	72.111	C3H8N2	imidazolidine	13	5	InChI=1S/C3H8N2/c1-2-5-3-4-1/h4-5H,1-3H2	InChIKey=WRYCSMQKUKOKBP-UHFFFAOYSA-N	139.75	Pred	21.77	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	144.9	145.738	188.806	233.75	279.805	326.513	373.564	420.774	468.015	515.213	562.299	609.261	656.067	702.704
N(=C/NC)\C	653	72.111	C3H8N2	N,N'-dimethylformimidamide	13	5	InChI=1S/C3H8N2/c1-4-3-5-2/h3H,1-2H3,(H,4,5)	InChIKey=CRMWDHWPEFVLOU-UHFFFAOYSA-N	79.43	Pred	-83.38	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	156.942	157.744	198.938	241.618	285.191	329.283	373.633	418.09	462.541	506.921	551.169	595.273	639.212	682.972
C/C(=N/C)/N	654	72.111	C3H8N2	N'-methylacetimidamide	13	5	InChI=1S/C3H8N2/c1-3(4)5-2/h1-2H3,(H2,4,5)	InChIKey=NKQBQVNKUQULLD-UHFFFAOYSA-N	91.93	Pred	-71.41	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	108.441	109.246	150.382	192.828	236.054	279.717	323.59	367.529	411.447	455.264	498.945	542.474	585.826	628.999
NC(N)=CC	655	72.111	C3H8N2	prop-1-ene-1,1-diamine	13	5	InChI=1S/C3H8N2/c1-2-3(4)5/h2H,4-5H2,1H3	InChIKey=UIVBYQGBSFLFCW-UHFFFAOYSA-N	127.69	Pred	-20.61	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	119.016	119.829	161.645	204.8	248.756	293.171	337.816	382.546	427.266	471.904	516.42	560.783	604.987	649.013
NC=C(N)C	656	72.111	C3H8N2	prop-1-ene-1,2-diamine	13	5	InChI=1S/C3H8N2/c1-3(5)2-4/h2H,4-5H2,1H3	InChIKey=FDMXADMEKAUMIV-UHFFFAOYSA-N	127.69	Pred	-20.61	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	125.795	126.605	168.029	210.801	254.381	298.429	342.708	387.08	431.441	475.72	519.88	563.898	607.745	651.426
N1NCCC1	657	72.111	C3H8N2	pyrazolidine	13	5	InChI=1S/C3H8N2/c1-2-4-5-3-1/h4-5H,1-3H2	InChIKey=USPWKWBDZOARPV-UHFFFAOYSA-N	139.75	Pred	21.77	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	0	0	0	183.007	183.885	229.15	276.305	324.584	373.517	422.797	472.242	521.725	571.161	620.499	669.701	718.753	767.64
C=C1CS1	658	72.125	C3H4S	2-methylenethiirane	8	4	InChI=1S/C3H4S/c1-3-2-4-3/h1-2H2	InChIKey=BTOWYENYYXRZMV-UHFFFAOYSA-N	70.74	Pred	-54.32	Pred	N		3	4	0	0	0	0	0	0	0	0	0	0	1	0	0	166.289	166.341	169.598	174.32	179.875	185.968	192.44	200.261	213.158	226.081	239.001	251.91	264.803	277.673
CC1=CS1	659	72.125	C3H4S	2-methylthiirene	8	4	InChI=1S/C3H4S/c1-3-2-4-3/h2H,1H3	InChIKey=OYYZMQAQFAVMNK-UHFFFAOYSA-N	78.09	Pred	-52.37	Pred	N		3	4	0	0	0	0	0	0	0	0	0	0	1	0	0	200.544	200.574	202.475	205.77	209.853	214.458	219.425	225.733	237.113	248.518	259.916	271.3	282.665	294.001
C#CSC	660	72.125	C3H4S	ethynyl(methyl)sulfane	8	4	InChI=1S/C3H4S/c1-3-4-2/h1H,2H3	InChIKey=UKRQTFFXHDKAMD-UHFFFAOYSA-N	76.96	Pred	-68.47	Pred	N		3	4	0	0	0	0	0	0	0	0	0	0	1	0	0	190.572	190.589	192.059	194.804	198.259	202.181	206.432	211.998	222.619	233.256	243.877	254.482	265.067	275.617
SCC#C	661	72.125	C3H4S	prop-2-yne-1-thiol	8	4	InChI=1S/C3H4S/c1-2-3-4/h1,4H,3H2	InChIKey=BHLUERUPCAAQGF-UHFFFAOYSA-N	91.72	Pred	-63.13	Pred	N		3	4	0	0	0	0	0	0	0	0	0	0	1	0	0	194.519	194.554	196.68	200.132	204.329	209.008	214.029	220.381	231.784	243.208	254.62	266.019	277.396	288.743
CC(CC)C	662	72.151	C5H12	isopentane	17	5	InChI=1S/C5H12/c1-4-5(2)3/h5H,4H2,1-3H3	InChIKey=QWTDNUCVQCZILF-UHFFFAOYSA-N	27.8	Exp	-159.77	Exp	Y	(Fuentes et al. 1996)	5	12	0	0	0	0	0	0	0	0	0	0	0	0	0	-14.946	-14.01	34.16	84.489	136.157	188.639	241.579	294.753	347.999	401.21	454.316	507.275	560.052	612.642
CC(C)(C)C	663	72.151	C5H12	neopentane	17	5	InChI=1S/C5H12/c1-5(2,3)4/h1-4H3	InChIKey=CRSOQBOWXPBRES-UHFFFAOYSA-N	9.5	Exp	-16.37	Exp	N		5	12	0	0	0	0	0	0	0	0	0	0	0	0	0	-17.505	-16.498	35.39	89.32	144.5	200.434	256.786	313.343	369.956	426.509	482.945	539.222	595.32	651.216
CCCCC	664	72.151	C5H12	pentane	17	5	InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3	InChIKey=OFBQJSOFQDEBGM-UHFFFAOYSA-N	36.06	Exp	-129.67	Exp	Y	(Fuentes et al. 1996, Feng et al. 2007, DNP 2017)	5	12	0	0	0	0	0	0	0	0	0	0	0	0	0	-9.269	-8.343	39.334	89.242	140.539	192.683	245.309	298.19	351.15	404.086	456.922	509.619	562.145	614.474
O=NCC=O	665	73.051	C2H3NO2	2-nitrosoacetaldehyde	8	5	InChI=1S/C2H3NO2/c4-2-1-3-5/h2H,1H2	InChIKey=QGTBELGTVSVJPQ-UHFFFAOYSA-N	69.12	Pred	-40.4	Pred	N		2	3	0	0	0	0	0	0	0	1	2	0	0	0	0	-24.596	-24.193	-3.701	17.329	38.653	60.134	81.682	103.233	124.755	146.226	167.62	188.945	210.187	231.348
O=[N+](C=C)[O-]	666	73.051	C2H3NO2	nitroethene	8	5	InChI=1S/C2H3NO2/c1-2-3(4)5/h2H,1H2	InChIKey=RPMXALUWKZHYOV-UHFFFAOYSA-N	98.5	Exp	-55.5	Exp	N		2	3	0	0	0	0	0	0	0	1	2	0	0	0	0	100.447	100.876	122.775	145.318	168.216	191.313	214.508	237.728	260.937	284.111	307.222	330.266	353.239	376.129
NC(F)(C#C)	667	73.0704	C3H4FN	1-fluoroprop-2-yn-1-amine	9	5	InChI=1S/C3H4FN/c1-2-3(4)5/h1,3H,5H2	InChIKey=JIMMPCAEABHFTF-UHFFFAOYSA-N	58.82	Pred	-56.54	Pred	N		3	4	0	0	0	0	1	0	0	1	0	0	0	0	0	81.34	81.694	99.861	118.69	137.931	157.424	177.065	196.783	216.532	236.286	256.007	275.691	295.325	314.909
FCC1=CN1	668	73.0704	C3H4FN	2-(fluoromethyl)-1H-azirine	9	5	InChI=1S/C3H4FN/c4-1-3-2-5-3/h2,5H,1H2	InChIKey=WXHLHDSDGJZLOG-UHFFFAOYSA-N	76.93	Pred	-38.63	Pred	N		3	4	0	0	0	0	1	0	0	1	0	0	0	0	0	202.172	202.523	220.685	239.635	259.062	278.784	298.672	318.646	338.651	358.656	378.627	398.552	418.427	438.248
FC(N1)=C1C	669	73.0704	C3H4FN	2-fluoro-3-methyl-1H-azirine	9	5	InChI=1S/C3H4FN/c1-2-3(4)5-2/h5H,1H3	InChIKey=VMFKKLRSPPJSPD-UHFFFAOYSA-N	74.79	Pred	-32.99	Pred	N		3	4	0	0	0	0	1	0	0	1	0	0	0	0	0	211.093	211.444	229.47	248.172	267.304	286.694	306.233	325.85	345.5	365.14	384.744	404.306	423.818	443.267
NC(C#CF)	670	73.0704	C3H4FN	3-fluoroprop-2-yn-1-amine	9	5	InChI=1S/C3H4FN/c4-2-1-3-5/h3,5H2	InChIKey=CNKILUXOEAJEPZ-UHFFFAOYSA-N	83.31	Pred	-12.33	Pred	N		3	4	0	0	0	0	1	0	0	1	0	0	0	0	0	127.977	128.322	146.102	164.56	183.45	202.623	221.97	241.419	260.912	280.417	299.904	319.363	338.779	358.145
NCC(C)=O	673	73.095	C3H7NO	1-aminopropan-2-one	12	5	InChI=1S/C3H7NO/c1-3(5)2-4/h2,4H2,1H3	InChIKey=BCDGQXUMWHRQCB-UHFFFAOYSA-N	110.61	Pred	-32.74	Pred	Y	(Irwin et al. 2012, ExPaSy 2015)	3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-93.417	-92.745	-58.342	-22.696	13.693	50.513	87.557	124.69	161.823	198.897	235.865	272.719	309.431	345.993
CON1CC1	674	73.095	C3H7NO	1-methoxyaziridine	12	5	InChI=1S/C3H7NO/c1-5-4-2-3-4/h2-3H2,1H3	InChIKey=HBOHBZIKXOAJCJ-UHFFFAOYSA-N	63.15	Pred	-54.91	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	153.526	154.235	190.553	228.195	266.599	305.428	344.46	383.567	422.654	461.663	500.557	539.322	577.938	616.396
NC(OC)=C	675	73.095	C3H7NO	1-methoxyethen-1-amine	12	5	InChI=1S/C3H7NO/c1-3(4)5-2/h1,4H2,2H3	InChIKey=SNKZOVJZKMCXJU-UHFFFAOYSA-N	80.07	Pred	-63.36	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-18.384	-17.695	17.485	53.78	90.729	128.054	165.561	203.127	240.674	278.151	315.509	352.74	389.827	426.769
O=NCCC	676	73.095	C3H7NO	1-nitrosopropane	12	5	InChI=1S/C3H7NO/c1-2-3-4-5/h2-3H2,1H3	InChIKey=DAGJBILJINSVOD-UHFFFAOYSA-N	29.43	Pred	-67.35	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	90.151	90.844	126.419	163.313	200.995	239.13	277.504	315.975	354.445	392.858	431.17	469.354	507.408	545.311
CN1CCO1	677	73.095	C3H7NO	2-methyl-1,2-oxazetidine	12	5	InChI=1S/C3H7NO/c1-4-2-3-5-4/h2-3H2,1H3	InChIKey=YXLQXVSMQNWQLD-UHFFFAOYSA-N	71.3	Pred	-52.12	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	133.486	134.214	171.655	210.545	250.272	290.477	330.924	371.466	412.012	452.49	492.862	533.11	573.213	613.168
O=NC(C)C	678	73.095	C3H7NO	2-nitrosopropane	12	5	InChI=1S/C3H7NO/c1-3(2)4-5/h3H,1-2H3	InChIKey=NDEOFSCLJFPNSR-UHFFFAOYSA-N	13.26	Pred	-79.57	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	90.545	91.248	127.061	164.129	201.94	240.181	278.634	317.167	355.692	394.149	432.503	470.728	508.813	546.744
ON1CCC1	679	73.095	C3H7NO	azetidin-1-ol	12	5	InChI=1S/C3H7NO/c5-4-2-1-3-4/h5H,1-3H2	InChIKey=ZQQSYPZAPHRXRY-UHFFFAOYSA-N	209.18	Pred	10.26	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	87.344	88.088	126.09	165.52	205.776	246.499	287.453	328.505	369.554	410.541	451.42	492.176	532.799	573.27
OC1CNC1	680	73.095	C3H7NO	azetidin-3-ol	12	5	InChI=1S/C3H7NO/c5-3-1-4-2-3/h3-5H,1-2H2	InChIKey=GMWFCJXSQQHBPI-UHFFFAOYSA-N	149.27	Pred	2.09	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	7.838	8.573	46.379	85.616	125.687	166.221	207.004	247.878	288.753	329.569	370.281	410.875	451.324	491.625
N1CCCO1	681	73.095	C3H7NO	isoxazolidine	12	5	InChI=1S/C3H7NO/c1-2-4-5-3-1/h4H,1-3H2	InChIKey=CIISBYKBBMFLEZ-UHFFFAOYSA-N	108.75	Pred	-26.51	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	55.066	55.812	94.363	134.529	175.648	217.325	259.295	301.4	343.535	385.63	427.639	469.537	511.297	552.926
O=CN(C)C	682	73.095	C3H7NO	N,N-dimethylformamide	12	5	InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3	InChIKey=ZMXDDKWLCZADIW-UHFFFAOYSA-N	152.8	Exp	-60.3	Exp	Y	(Rose et al. 2000, Wishart et al. 2013, de Lacy Costello et al. 2014)	3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-88.794	-88.1	-52.695	-16.009	21.446	59.356	97.499	135.741	173.989	212.174	250.26	288.225	326.051	363.727
C=CCNO	683	73.095	C3H7NO	N-allylhydroxylamine	12	5	InChI=1S/C3H7NO/c1-2-3-4-5/h2,4-5H,1,3H2	InChIKey=LMWHOJSLACFBSG-UHFFFAOYSA-N	148.8	Pred	-32.32	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	85.619	86.312	121.933	158.831	196.498	234.606	272.944	311.379	349.82	388.206	426.489	464.658	502.688	540.578
O=CNCC	684	73.095	C3H7NO	N-ethylformamide	12	5	InChI=1S/C3H7NO/c1-2-4-3-5/h3H,2H2,1H3,(H,4,5)	InChIKey=KERBAAIBDHEFDD-UHFFFAOYSA-N	198	Exp	19.61	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-120.464	-119.766	-83.946	-46.804	-8.857	29.548	68.203	106.963	145.732	184.449	223.074	261.573	299.947	338.169
CC(NC)=O	685	73.095	C3H7NO	N-methylacetamide	12	5	InChI=1S/C3H7NO/c1-3(5)4-2/h1-2H3,(H,4,5)	InChIKey=OHLUUHNLEMFGTQ-UHFFFAOYSA-N	205	Exp	28	Exp	Y	(de Lacy Costello et al. 2014)	3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-143.466	-142.764	-106.806	-69.618	-31.687	6.674	45.262	83.938	122.612	161.226	199.733	238.125	276.377	314.479
CN(O)C=C	686	73.095	C3H7NO	N-methyl-N-vinylhydroxylamine	12	5	InChI=1S/C3H7NO/c1-3-4(2)5/h3,5H,1H2,2H3	InChIKey=QMACLRFDPCWCET-UHFFFAOYSA-N	198.63	Pred	-4.79	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	83.15	83.851	119.887	157.105	195.013	233.318	271.821	310.394	348.948	387.433	425.805	464.053	502.161	540.11
CNOC=C	687	73.095	C3H7NO	N-methyl-O-vinylhydroxylamine	12	5	InChI=1S/C3H7NO/c1-3-5-4-2/h3-4H,1H2,2H3	InChIKey=WBUZDEDFZVIOJB-UHFFFAOYSA-N	67.35	Pred	-75.4	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	100.488	101.183	136.74	173.565	211.144	249.16	287.397	325.719	364.041	402.296	440.455	478.482	516.385	554.125
NOCC=C	688	73.095	C3H7NO	O-allylhydroxylamine	12	5	InChI=1S/C3H7NO/c1-2-3-5-4/h2H,1,3-4H2	InChIKey=KPTCZURLWZSRKB-UHFFFAOYSA-N	86.8	Pred	-54.42	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	99.106	99.792	135.039	171.525	208.75	246.404	284.272	322.224	360.173	398.057	435.834	473.49	511.01	548.385
C=CNOC	689	73.095	C3H7NO	O-methyl-N-vinylhydroxylamine	12	5	InChI=1S/C3H7NO/c1-3-4-5-2/h3-4H,1H2,2H3	InChIKey=LCLVIEUIGCMJNK-UHFFFAOYSA-N	67.35	Pred	-75.4	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	100.212	100.911	136.625	173.58	211.274	249.387	287.709	326.114	364.511	402.845	441.069	479.172	517.132	554.939
NC1COC1	690	73.095	C3H7NO	oxetan-3-amine	12	5	InChI=1S/C3H7NO/c4-3-1-5-2-3/h3H,1-2,4H2	InChIKey=OJEOJUQOECNDND-UHFFFAOYSA-N	100.57	Pred	-40.14	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	28.405	29.147	67.116	106.52	146.759	187.471	228.428	269.488	310.555	351.567	392.476	433.269	473.919	514.43
C/C(C)=N/O	691	73.095	C3H7NO	propan-2-one oxime	12	5	InChI=1S/C3H7NO/c1-3(2)4-5/h5H,1-2H3	InChIKey=PXAJQJMDEXJWFB-UHFFFAOYSA-N	136	Exp	61	Exp	Y	(Gu et al. 2013)	3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	15.518	16.214	51.832	88.624	126.108	163.989	202.066	240.208	278.333	316.391	354.329	392.143	429.812	467.328
CCC(N)=O	692	73.095	C3H7NO	propionamide	12	5	InChI=1S/C3H7NO/c1-2-3(4)5/h2H2,1H3,(H2,4,5)	InChIKey=QLNJFJADRCOGBJ-UHFFFAOYSA-N	213	Exp	81.3	Exp	Y	(de Lacy Costello et al. 2014)	3	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-156.772	-156.088	-120.92	-84.514	-47.378	-9.813	27.971	65.841	103.715	141.523	179.235	216.826	254.281	291.583
CNC(N)=N	693	73.099	C2H7N3	1-methylguanidine	12	5	InChI=1S/C2H7N3/c1-5-2(3)4/h1H3,(H4,3,4,5)	InChIKey=CHJJGSNFBQVOTG-UHFFFAOYSA-N	154.31	Pred	10.14	Pred	Y	(Wishart et al. 2013)	2	7	0	0	0	0	0	0	0	3	0	0	0	0	0	180.332	181.205	225.629	271.322	317.728	364.507	411.446	458.404	505.306	552.078	598.69	645.123	691.372	737.424
NC(N)=CN	694	73.099	C2H7N3	ethene-1,1,2-triamine	12	5	InChI=1S/C2H7N3/c3-1-2(4)5/h1H,3-5H2	InChIKey=ONLXKBSUDZKPQU-UHFFFAOYSA-N	164.38	Pred	26.1	Pred	N		2	7	0	0	0	0	0	0	0	3	0	0	0	0	0	185.076	185.933	229.629	274.533	320.118	366.075	412.188	458.33	504.419	550.393	596.205	641.855	687.322	732.602
N#CCS	695	73.113	C2H3NS	2-mercaptoacetonitrile	7	4	InChI=1S/C2H3NS/c3-1-2-4/h4H,2H2	InChIKey=SUBFDLZTGLXJHJ-UHFFFAOYSA-N	153.29	Pred	-41.78	Pred	N		2	3	0	0	0	0	0	0	0	1	0	0	1	0	0	142.641	142.728	147.582	153.665	160.391	167.531	174.949	183.639	197.339	211.019	224.663	238.26	251.815	265.329
CN=C=S	696	73.113	C2H3NS	isothiocyanatomethane	7	4	InChI=1S/C2H3NS/c1-3-2-4/h1H3	InChIKey=LGDSHSYDSCRFAB-UHFFFAOYSA-N	119	Exp	36	Exp	Y	(Duque et al. 2001, DNP 2017)	2	3	0	0	0	0	0	0	0	1	0	0	1	0	0	155.177	155.241	158.975	163.966	169.653	175.792	182.233	189.962	202.721	215.469	228.186	240.872	253.511	266.115
CSC#N	697	73.113	C2H3NS	thiocyanatomethane	7	4	InChI=1S/C2H3NS/c1-4-2-3/h1H3	InChIKey=VYHVQEYOFIYNJP-UHFFFAOYSA-N	132.9	Exp	-5	Exp	Y	(Zoghbi et al. 2002, Cho et al. 2008, Graham 2013)	2	3	0	0	0	0	0	0	0	1	0	0	1	0	0	147.587	147.661	151.759	157.05	162.969	169.295	175.892	183.76	196.643	209.502	222.322	235.106	247.844	260.534
NCC(C)C	698	73.139	C4H11N	2-methylpropan-1-amine	16	5	InChI=1S/C4H11N/c1-4(2)3-5/h4H,3,5H2,1-2H3	InChIKey=KDSNLYIMUZNERS-UHFFFAOYSA-N	68.5	Exp	-85	Exp	Y	(Schulz and Dickschat 2007, DNP 2017)	4	11	0	0	0	0	0	0	0	1	0	0	0	0	0	30.221	31.191	80.939	132.684	185.642	239.326	293.39	347.632	401.901	456.098	510.164	564.06	617.754	671.242
NC(C)(C)C	699	73.139	C4H11N	2-methylpropan-2-amine	16	5	InChI=1S/C4H11N/c1-4(2,3)5/h5H2,1-3H3	InChIKey=YBRBMKDOPFTVDT-UHFFFAOYSA-N	45	Exp	-72.65	Exp	Y	((Howard 1989))	4	11	0	0	0	0	0	0	0	1	0	0	0	0	0	28.739	29.753	81.841	135.769	190.806	246.485	302.498	358.642	414.795	470.853	526.76	582.488	638.006	693.31
NCCCC	700	73.139	C4H11N	butan-1-amine	16	5	InChI=1S/C4H11N/c1-2-3-4-5/h2-5H2,1H3	InChIKey=HQABUPZFAYXKJW-UHFFFAOYSA-N	78	Exp	-50	Exp	Y	(Herrmann and Jüttner 1977)	4	11	0	0	0	0	0	0	0	1	0	0	0	0	0	46.886	47.828	96.396	147.031	198.926	251.576	304.633	357.876	411.165	464.386	517.479	570.41	623.149	675.675
NC(CC)C	701	73.139	C4H11N	butan-2-amine	16	5	InChI=1S/C4H11N/c1-3-4(2)5/h4H,3,5H2,1-2H3	InChIKey=BHRZNVHARXXAHW-UHFFFAOYSA-N	63	Exp	-104	Exp	Y	(The Good Scents Company)	4	11	0	0	0	0	0	0	0	1	0	0	0	0	0	37.353	38.313	87.588	138.857	191.335	244.522	298.096	351.841	405.612	459.309	512.871	566.264	619.459	672.442
CCNCC	702	73.139	C4H11N	diethylamine	16	5	InChI=1S/C4H11N/c1-3-5-4-2/h5H,3-4H2,1-2H3	InChIKey=HPNMFZURTQLUMO-UHFFFAOYSA-N	55.5	Exp	-50	Exp	Y	(The Good Scents Company , Wishart et al. 2013)	4	11	0	0	0	0	0	0	0	1	0	0	0	0	0	65.129	66.096	115.928	167.856	221.06	275.023	329.398	383.961	438.562	493.103	547.509	601.75	655.796	709.636
CN(CC)C	703	73.139	C4H11N	N,N-dimethylethanamine	16	5	InChI=1S/C4H11N/c1-4-5(2)3/h4H2,1-3H3	InChIKey=DAZXVJBJRMWXJP-UHFFFAOYSA-N	36.5	Exp	-140	Exp	N		4	11	0	0	0	0	0	0	0	1	0	0	0	0	0	92.958	93.915	143.328	194.773	247.446	300.85	354.64	408.604	462.594	516.508	570.279	623.873	677.276	730.46
CNCCC	704	73.139	C4H11N	N-methylpropan-1-amine	16	5	InChI=1S/C4H11N/c1-3-4-5-2/h5H,3-4H2,1-2H3	InChIKey=GVWISOJSERXQBM-UHFFFAOYSA-N	62	Exp	-79.73	Pred	Y	(Gu et al. 2013)	4	11	0	0	0	0	0	0	0	1	0	0	0	0	0	60.78	61.702	109.342	159.07	210.078	261.843	314.017	366.385	418.79	471.133	523.343	575.388	627.243	678.88
CNC(C)C	705	73.139	C4H11N	N-methylpropan-2-amine	16	5	InChI=1S/C4H11N/c1-4(2)5-3/h4-5H,1-3H3	InChIKey=XHFGWHUWQXTGAT-UHFFFAOYSA-N	50.4	Exp	-91.72	Pred	Y	(Gu et al. 2013)	4	11	0	0	0	0	0	0	0	1	0	0	0	0	0	69.816	70.809	121.872	174.945	229.235	284.245	339.634	395.194	450.778	506.295	561.664	616.862	671.867	726.653
O=PC=C	709	74.0188	C2H3OP	oxo(vinyl)phosphane	7	4	InChI=1S/C2H3OP/c1-2-4-3/h2H,1H2	InChIKey=ONLFBNDNPYLPCT-UHFFFAOYSA-N	82.61	Pred	-80.84	Pred	N		2	3	0	0	0	0	0	0	0	0	1	1	0	0	0	-180.399	-180.285	-174.078	-167.464	-160.754	-154.115	-147.633	-141.382	-135.396	-129.686	-123.188	-112.841	-102.551	-92.748
C(#N)PN	710	74.0228	CH3N2P	aminophosphanecarbonitrile	7	4	InChI=1S/CH3N2P/c2-1-4-3/h4H,3H2	InChIKey=GAYXWVQGLNQTKF-UHFFFAOYSA-N	150.19	Pred	-17.42	Pred	N		1	3	0	0	0	0	0	0	0	2	0	1	0	0	0	170.347	170.638	185.588	201.173	217.101	233.228	249.462	265.746	282.043	298.329	315.662	337.086	358.703	380.06
O=C1OCO1	712	74.035	C2H2O3	1,3-dioxetan-2-one	7	5	InChI=1S/C2H2O3/c3-2-4-1-5-2/h1H2	InChIKey=ZVYSYCLZXICWLH-UHFFFAOYSA-N	269.28	Pred	3.93	Pred	N		2	2	0	0	0	0	0	0	0	0	3	0	0	0	0	-366.799	-366.469	-349.425	-331.916	-314.151	-296.258	-278.297	-260.328	-242.371	-224.436	-206.55	-188.699	-170.897	-153.157
OC(C=O)=O	713	74.035	C2H2O3	2-oxoacetic acid	7	5	InChI=1S/C2H2O3/c3-1-2(4)5/h1H,(H,4,5)	InChIKey=HHLFWLYXYJOTON-UHFFFAOYSA-N	178.14	Pred	98	Exp	Y	(Irwin et al. 2012, ExPaSy 2015, DNP 2017)	2	2	0	0	0	0	0	0	0	0	3	0	0	0	0	-444.989	-444.695	-429.794	-414.594	-399.24	-383.809	-368.341	-352.883	-337.442	-322.045	-306.688	-291.376	-276.126	-260.918
C(=O)(N)N=O	714	74.039	CH2N2O2	nitrosoformamide	7	5	InChI=1S/CH2N2O2/c2-1(4)3-5/h(H2,2,4)	InChIKey=QBPFLGQMJZOZIV-UHFFFAOYSA-N	158.06	Pred	28.99	Pred	N		1	2	0	0	0	0	0	0	0	2	2	0	0	0	0	-39.414	-38.957	-15.8	7.734	31.435	55.191	78.94	102.639	126.262	149.804	173.242	196.592	219.844	242.992
C=NN(=O)=O	715	74.039	CH2N2O2	N-methylenenitramide	7	5	InChI=1S/CH2N2O2/c1-2-3(4)5/h1H2	InChIKey=YIIPXFYNIUXARJ-UHFFFAOYSA-N	92.84	Pred	-43.59	Pred	N		1	2	0	0	0	0	0	0	0	2	2	0	0	0	0	174.875	175.321	198.091	221.312	244.747	268.265	291.784	315.259	338.666	361.981	385.203	408.322	431.346	454.274
OC(F)(C#C)	716	74.0544	C3H3FO	1-fluoroprop-2-yn-1-ol	8	5	InChI=1S/C3H3FO/c1-2-3(4)5/h1,3,5H	InChIKey=IVHUNZYHDJNTHR-UHFFFAOYSA-N	78.21	Pred	-62.1	Pred	N		3	3	0	0	0	0	1	0	0	0	1	0	0	0	0	-146.212	-145.975	-133.933	-121.465	-108.737	-95.835	-82.827	-69.76	-56.666	-43.562	-30.473	-17.397	-4.349	8.67
FCC1=CO1	717	74.0544	C3H3FO	2-(fluoromethyl)oxirene	8	5	InChI=1S/C3H3FO/c4-1-3-2-5-3/h2H,1H2	InChIKey=RYHCRNJBMFHYRT-UHFFFAOYSA-N	42.71	Pred	-87.85	Pred	N		3	3	0	0	0	0	1	0	0	0	1	0	0	0	0	42.694	42.911	54.166	65.902	77.944	90.178	102.526	114.937	127.378	139.832	152.264	164.682	177.07	189.424
FC(O1)=C1C	718	74.0544	C3H3FO	2-fluoro-3-methyloxirene	8	5	InChI=1S/C3H3FO/c1-2-3(4)5-2/h1H3	InChIKey=DAKPHOWUNJJBBI-UHFFFAOYSA-N	40.46	Pred	-82.24	Pred	N		3	3	0	0	0	0	1	0	0	0	1	0	0	0	0	-79.412	-79.197	-68.232	-56.89	-45.302	-33.56	-21.724	-9.847	2.04	13.926	25.782	37.618	49.409	61.167
C(=O)C(F)=C	719	74.0544	C3H3FO	2-fluoroacrylaldehyde	8	5	InChI=1S/C3H3FO/c1-3(4)2-5/h2H,1H2	InChIKey=MQBNWHZGDKLEHL-UHFFFAOYSA-N	53.38	Pred	-102.61	Pred	N		3	3	0	0	0	0	1	0	0	0	1	0	0	0	0	-238.646	-238.404	-226.103	-213.26	-200.068	-186.647	-173.082	-159.437	-145.739	-132.027	-118.315	-104.618	-90.941	-77.287
C(=O)C=C(F)	720	74.0544	C3H3FO	3-fluoroacrylaldehyde	8	5	InChI=1S/C3H3FO/c4-2-1-3-5/h1-3H	InChIKey=FXLLEAGADOGTNE-UHFFFAOYSA-N	70.05	Pred	-92.42	Pred	N		3	3	0	0	0	0	1	0	0	0	1	0	0	0	0	-233.495	-233.259	-220.995	-208.16	-194.942	-181.468	-167.836	-154.107	-140.316	-126.505	-112.688	-98.878	-85.088	-71.324
OC(C#CF)	721	74.0544	C3H3FO	3-fluoroprop-2-yn-1-ol	8	5	InChI=1S/C3H3FO/c4-2-1-3-5/h5H,3H2	InChIKey=DTYFDQXBLPHTRD-UHFFFAOYSA-N	109.71	Pred	-15.84	Pred	N		3	3	0	0	0	0	1	0	0	0	1	0	0	0	0	-54.693	-54.478	-43.444	-32.024	-20.337	-8.474	3.514	15.562	27.655	39.762	51.866	63.949	76.025	88.069
CP1CC1	722	74.0628	C3H7P	1-methylphosphirane	11	4	InChI=1S/C3H7P/c1-4-2-3-4/h2-3H2,1H3	InChIKey=CXYFGXNSRDSPQE-UHFFFAOYSA-N	48.14	Pred	-97.91	Pred	N		3	7	0	0	0	0	0	0	0	0	0	1	0	0	0	135.061	135.496	158.223	182.341	207.292	232.765	258.549	284.507	310.557	336.633	363.769	395	426.396	457.518
C=CCP	723	74.0628	C3H7P	allylphosphane	11	4	InChI=1S/C3H7P/c1-2-3-4/h2H,1,3-4H2	InChIKey=QHJWOSHIGFDANE-UHFFFAOYSA-N	57.82	Pred	-99.94	Pred	N		3	7	0	0	0	0	0	0	0	0	0	1	0	0	0	107.074	107.482	129.073	152.074	175.947	200.362	225.108	250.043	275.073	300.136	326.258	356.48	386.867	416.98
PC1CC1	724	74.0628	C3H7P	cyclopropylphosphane	11	4	InChI=1S/C3H7P/c4-3-1-2-3/h3H,1-2,4H2	InChIKey=LRTZIJCDXOAKRC-UHFFFAOYSA-N	64.05	Pred	-88.27	Pred	N		3	7	0	0	0	0	0	0	0	0	0	1	0	0	0	123.652	124.083	146.844	171.102	196.259	221.977	248.029	274.271	300.606	326.971	354.392	385.912	417.599	449.008
CPC=C	725	74.0628	C3H7P	methyl(vinyl)phosphane	11	4	InChI=1S/C3H7P/c1-3-4-2/h3-4H,1H2,2H3	InChIKey=ZFJGNEHHKKSBGN-UHFFFAOYSA-N	35.52	Pred	-114.64	Pred	N		3	7	0	0	0	0	0	0	0	0	0	1	0	0	0	100.566	100.977	122.4	145.158	168.728	192.816	217.213	241.784	266.447	291.135	316.879	346.725	376.729	406.468
P1CCC1	726	74.0628	C3H7P	phosphetane	11	4	InChI=1S/C3H7P/c1-2-4-3-1/h4H,1-3H2	InChIKey=RVZJVYCTFGOEHX-UHFFFAOYSA-N	49.48	Pred	-98.59	Pred	N		3	7	0	0	0	0	0	0	0	0	0	1	0	0	0	119.045	119.502	143.674	169.439	196.163	223.477	251.146	279.029	307.012	335.042	364.134	397.323	430.691	463.786
O1COCC1	727	74.079	C3H6O2	1,3-dioxolane	11	5	InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2	InChIKey=WNXJIVFYUVYPPR-UHFFFAOYSA-N	78	Exp	-95	Exp	Y	(de Lacy Costello et al. 2014)	3	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-209.253	-208.643	-177.272	-144.546	-111.024	-77.036	-42.798	-8.45	25.926	60.273	94.544	128.726	162.799	196.757
CC(CO)=O	728	74.079	C3H6O2	1-hydroxypropan-2-one	11	5	InChI=1S/C3H6O2/c1-3(5)2-4/h4H,2H2,1H3	InChIKey=XLSMFKSTNGKWQX-UHFFFAOYSA-N	145.5	Exp	-17	Exp	Y	(Irwin et al. 2012)	3	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-307.609	-307.048	-278.315	-248.65	-218.435	-187.924	-157.263	-126.556	-95.867	-65.252	-34.731	-4.32	25.968	56.125
CC(O)C=O	729	74.079	C3H6O2	2-hydroxypropanal	11	5	InChI=1S/C3H6O2/c1-3(5)2-4/h2-3,5H,1H3	InChIKey=BSABBBMNWQWLLU-UHFFFAOYSA-N	128.05	Pred	-50.33	Pred	Y	(Irwin et al. 2012, ExPaSy 2015)	3	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-280.582	-279.998	-250.078	-219.168	-187.663	-155.826	-123.807	-91.733	-59.66	-27.64	4.292	36.116	67.827	99.418
O=CCOC	730	74.079	C3H6O2	2-methoxyacetaldehyde	11	5	InChI=1S/C3H6O2/c1-5-3-2-4/h2H,3H2,1H3	InChIKey=YSEFYOVWKJXNCH-UHFFFAOYSA-N	92	Exp	-74.47	Pred	Y	(Smialowicz et al. 1993)	3	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-236.994	-236.428	-207.383	-177.282	-146.55	-115.448	-84.156	-52.784	-21.415	9.911	41.146	72.281	103.304	134.2
OCCC=O	731	74.079	C3H6O2	3-hydroxypropanal	11	5	InChI=1S/C3H6O2/c4-2-1-3-5/h2,5H,1,3H2	InChIKey=AKXKFZDCRYJKTF-UHFFFAOYSA-N	148.91	Pred	-36.74	Pred	Y	(DNP 2017)	3	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-275.443	-274.877	-245.881	-215.819	-185.125	-154.07	-122.812	-91.481	-60.144	-28.852	2.356	33.464	64.465	95.344
O=COCC	732	74.079	C3H6O2	ethyl formate	11	5	InChI=1S/C3H6O2/c1-2-5-3-4/h3H,2H2,1H3	InChIKey=WBJINCZRORDGAQ-UHFFFAOYSA-N	54.4	Exp	-79.6	Exp	Y	(Sun et al. 2012, Wishart et al. 2013)	3	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-297.924	-297.354	-268.125	-237.793	-206.802	-175.423	-143.84	-112.179	-80.501	-48.867	-17.317	14.14	45.48	76.709
COC(C)=O	733	74.079	C3H6O2	methyl acetate	11	5	InChI=1S/C3H6O2/c1-3(4)5-2/h1-2H3	InChIKey=KXKVLQRXCPHEJC-UHFFFAOYSA-N	56.7	Exp	-98.5	Exp	Y	(Griffin et al. 2010, Wishart et al. 2013, de Lacy Costello et al. 2014)	3	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-324.142	-323.563	-293.961	-263.345	-232.119	-200.535	-168.771	-136.926	-105.088	-73.299	-41.593	-9.99	21.506	52.875
OC1COC1	734	74.079	C3H6O2	oxetan-3-ol	11	5	InChI=1S/C3H6O2/c4-3-1-5-2-3/h3-4H,1-2H2	InChIKey=QMLWSAXEQSBAAQ-UHFFFAOYSA-N	118.79	Pred	-46.04	Pred	N		3	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-200.25	-199.635	-168.157	-135.512	-102.197	-68.504	-34.613	-0.647	33.32	67.226	101.055	134.776	168.39	201.874
OCC1CO1	735	74.079	C3H6O2	oxiran-2-ylmethanol	11	5	InChI=1S/C3H6O2/c4-1-3-2-5-3/h3-4H,1-2H2	InChIKey=CTKINSOISVBQLD-UHFFFAOYSA-N	167	Exp	-42.71	Pred	N		3	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-172.185	-171.619	-142.459	-112.19	-81.282	-50	-18.532	13.012	44.558	76.051	107.459	138.763	169.956	201.031
OC(CC)=O	736	74.079	C3H6O2	propionic acid	11	5	InChI=1S/C3H6O2/c1-2-3(4)5/h2H2,1H3,(H,4,5)	InChIKey=XBDQKXXYIPTUBI-UHFFFAOYSA-N	141.1	Exp	-21.1	Exp	Y	(Irwin et al. 2012, ExPaSy 2015)	3	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-368.686	-368.112	-338.653	-308.198	-277.15	-245.762	-214.2	-182.564	-150.937	-119.362	-87.874	-56.484	-25.21	5.942
C#CC#CC#C	737	74.082	C6H2	hexa-1,3,5-triyne	8	6	InChI=1S/C6H2/c1-3-5-6-4-2/h1-2H	InChIKey=MZHROOGPARRVHS-UHFFFAOYSA-N	106.37	Pred	16.35	Pred	Y	(DNP 2017)	6	2	0	0	0	0	0	0	0	0	0	0	0	0	0	575.639	575.416	564.182	552.857	541.546	530.318	519.199	508.195	497.302	486.512	475.81	465.196	454.652	444.187
ONC(N)=C	738	74.083	C2H6N2O	1-(hydroxyamino)ethen-1-amine	11	5	InChI=1S/C2H6N2O/c1-2(3)4-5/h4-5H,1,3H2	InChIKey=FDJPJMWXIWFODR-UHFFFAOYSA-N	178.43	Pred	5.34	Pred	N		2	6	0	0	0	0	0	0	0	2	1	0	0	0	0	101.183	101.93	140.03	179.094	218.697	258.57	298.549	338.529	378.447	418.256	457.921	497.434	536.788	575.972
C=NN(C)O	739	74.083	C2H6N2O	1-hydroxy-1-methyl-2-methylenehydrazine	11	5	InChI=1S/C2H6N2O/c1-3-4(2)5/h5H,1H2,2H3	InChIKey=YZMNCSHMHOIMRM-UHFFFAOYSA-N	201.4	Pred	-8.35	Pred	N		2	6	0	0	0	0	0	0	0	2	1	0	0	0	0	163.615	164.352	201.914	240.513	279.684	319.15	358.724	398.303	437.814	477.202	516.448	555.539	594.462	633.205
NC(NC)=O	740	74.083	C2H6N2O	1-methylurea	11	5	InChI=1S/C2H6N2O/c1-4-2(3)5/h1H3,(H3,3,4,5)	InChIKey=XGEGHDBEHXKFPX-UHFFFAOYSA-N	177.41	Pred	103	Exp	Y	(Gu et al. 2013, de Lacy Costello et al. 2014)	2	6	0	0	0	0	0	0	0	2	1	0	0	0	0	-121.886	-121.125	-82.513	-42.819	-2.509	38.128	78.914	119.729	160.497	201.172	241.706	282.103	322.342	362.415
NC(C)N=O	741	74.083	C2H6N2O	1-nitrosoethan-1-amine	11	5	InChI=1S/C2H6N2O/c1-2(3)4-5/h2H,3H2,1H3	InChIKey=DJTBGGJICAKURK-UHFFFAOYSA-N	56.77	Pred	-30.87	Pred	N		2	6	0	0	0	0	0	0	0	2	1	0	0	0	0	165.276	166.019	204.063	243.18	282.908	322.953	363.136	403.337	443.49	483.535	523.438	563.198	602.793	642.221
O=CC=N	742	57.052	C2H3NO	2-iminoacetaldehyde	7	4	InChI=1S/C2H3NO/c3-1-2-4/h1-3H	InChIKey=PJXKDAHSYZDMOY-UHFFFAOYSA-N	147.93	Pred	2.69	Pred	N		2	3	0	0	0	0	0	0	0	1	1	0	0	0	0	9.638	9.894	23.078	36.867	51.032	65.429	79.964	94.578	109.219	123.872	138.504	153.11	167.684	182.211
NCC(N)=O	743	74.083	C2H6N2O	2-aminoacetamide	11	5	InChI=1S/C2H6N2O/c3-1-2(4)5/h1,3H2,(H2,4,5)	InChIKey=BEBCJVAWIBVWNZ-UHFFFAOYSA-N	229.68	Pred	54.71	Pred	Y	(Schomburg et al. 2002)	2	6	0	0	0	0	0	0	0	2	1	0	0	0	0	-98.794	-98.037	-59.502	-19.863	20.406	61.013	101.768	142.563	183.318	223.973	264.502	304.89	345.124	385.199
NNC(C)=O	744	74.083	C2H6N2O	acetohydrazide	11	5	InChI=1S/C2H6N2O/c1-2(5)4-3/h3H2,1H3,(H,4,5)	InChIKey=OFLXLNCGODUUOT-UHFFFAOYSA-N	137	Exp	67	Exp	Y	(Gu et al. 2013)	2	6	0	0	0	0	0	0	0	2	1	0	0	0	0	-20.784	-20.048	17.491	56.108	95.348	134.928	174.657	214.42	254.142	293.758	333.249	372.597	411.786	450.814
NC(OC)=N	745	74.083	C2H6N2O	methyl carbamimidate	11	5	InChI=1S/C2H6N2O/c1-5-2(3)4/h1H3,(H3,3,4)	InChIKey=RMAHPRNLQIRHIJ-UHFFFAOYSA-N	135.81	Pred	-10.47	Pred	N		2	6	0	0	0	0	0	0	0	2	1	0	0	0	0	-15.683	-14.93	23.516	62.964	102.962	143.239	183.628	224.013	264.329	304.53	344.589	384.487	424.223	463.788
CN(C)N=O	746	74.083	C2H6N2O	N,N-dimethylnitrous amide	11	5	InChI=1S/C2H6N2O/c1-4(2)3-5/h1-2H3	InChIKey=UMFJAHHVKNCGLG-UHFFFAOYSA-N	152	Exp	-39.07	Pred	Y	(Wishart et al. 2013)	2	6	0	0	0	0	0	0	0	2	1	0	0	0	0	121.612	122.368	160.9	200.564	240.876	281.53	322.339	363.174	403.958	444.645	485.185	525.585	565.817	605.879
NNC(N)=N	747	74.087	CH6N4	hydrazinecarboximidamide	11	5	InChI=1S/CH6N4/c2-1(3)5-4/h4H2,(H4,2,3,5)	InChIKey=HAMNKKUPIHEESI-UHFFFAOYSA-N	189.22	Pred	26.58	Pred	N		1	6	0	0	0	0	0	0	0	4	0	0	0	0	0	292.334	293.253	339.877	387.661	436.075	484.793	533.61	582.404	631.105	679.652	728.015	776.183	824.153	871.904
C#CSO	748	74.097	C2H2OS	ethynylsulfanol	6	4	InChI=1S/C2H2OS/c1-2-4-3/h1,3H	InChIKey=WVPHPPBOCBKHCG-UHFFFAOYSA-N	158.06	Pred	-20.02	Pred	N		2	2	0	0	0	0	0	0	0	0	1	0	1	0	0	98.51	98.488	97.566	97.532	97.948	98.66	99.588	101.764	108.952	116.123	123.281	130.423	137.548	144.653
C(CF)(C1)(C1)	749	74.0984	C4H7F	(fluoromethyl)cyclopropane	12	5	InChI=1S/C4H7F/c5-3-4-1-2-4/h4H,1-3H2	InChIKey=BBOUSJIHFHLBIZ-UHFFFAOYSA-N	26.75	Pred	-108.92	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-83.315	-82.782	-55.002	-25.801	4.284	34.915	65.87	96.992	128.199	159.412	190.589	221.698	252.735	283.674
C(F)(C)(C1)(C1)	750	74.0984	C4H7F	1-fluoro-1-methylcyclopropane	12	5	InChI=1S/C4H7F/c1-4(5)2-3-4/h2-3H2,1H3	InChIKey=PMTJZZSFYRFJON-UHFFFAOYSA-N	12.57	Pred	-101.11	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-112.75	-112.199	-83.733	-53.958	-23.374	7.702	39.066	70.576	102.147	133.718	165.241	196.693	228.055	259.326
C(C)(C1)(C1F)	751	74.0984	C4H7F	1-fluoro-2-methylcyclopropane	12	5	InChI=1S/C4H7F/c1-3-2-4(3)5/h3-4H,2H2,1H3	InChIKey=WNBMPCSKLWIYKM-UHFFFAOYSA-N	18.99	Pred	-113.3	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-92.001	-91.45	-62.913	-33.022	-2.297	28.951	60.498	92.207	123.987	155.768	187.501	219.172	250.763	282.254
C(F)=C(C)(C)	752	74.0984	C4H7F	1-fluoro-2-methylprop-1-ene	12	5	InChI=1S/C4H7F/c1-4(2)3-5/h3H,1-2H3	InChIKey=GRLHOORFDPGKMC-UHFFFAOYSA-N	23.14	Pred	-128.46	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-155.357	-154.863	-129.307	-102.522	-74.961	-46.91	-18.57	9.929	38.492	67.058	95.584	124.037	152.408	180.686
C(CC=CF)	753	74.0984	C4H7F	1-fluorobut-1-ene	12	5	InChI=1S/C4H7F/c1-2-3-4-5/h3-4H,2H2,1H3	InChIKey=WFOIWBGKCSYBJN-UHFFFAOYSA-N	30.41	Pred	-119.36	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-139.796	-139.313	-114.126	-87.649	-60.35	-32.53	-4.402	23.901	52.277	80.665	109.019	137.308	165.518	193.637
C(C)=C(CF)	754	74.0984	C4H7F	1-fluorobut-2-ene	12	5	InChI=1S/C4H7F/c1-2-3-4-5/h2-3H,4H2,1H3	InChIKey=JYZFTXWDXGDNJZ-UHFFFAOYSA-N	30.41	Pred	-119.36	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-133.996	-133.513	-108.319	-81.82	-54.487	-26.63	1.544	29.886	58.312	86.746	115.142	143.478	171.735	199.901
C(CC(F)=C)	755	74.0984	C4H7F	2-fluorobut-1-ene	12	5	InChI=1S/C4H7F/c1-3-4(2)5/h2-3H2,1H3	InChIKey=MRZVFPZZWWSATG-UHFFFAOYSA-N	12.83	Pred	-129.81	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-157.547	-157.056	-131.66	-105.009	-77.563	-49.621	-21.38	7.014	35.476	63.945	92.371	120.731	149.007	177.194
C(C)=C(F)(C)	756	74.0984	C4H7F	2-fluorobut-2-ene	12	5	InChI=1S/C4H7F/c1-3-4(2)5/h3H,1-2H3	InChIKey=ZNBIPPFCWSKMHR-UHFFFAOYSA-N	23.14	Pred	-128.46	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-171.457	-170.963	-145.409	-118.632	-91.078	-63.037	-34.709	-6.222	22.334	50.882	79.394	107.837	136.193	164.456
C=C(C)(CF)	757	74.0984	C4H7F	3-fluoro-2-methylprop-1-ene	12	5	InChI=1S/C4H7F/c1-4(2)3-5/h1,3H2,2H3	InChIKey=JSUAVFIULBAVFU-UHFFFAOYSA-N	12.83	Pred	-129.81	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-132.547	-132.055	-106.654	-79.972	-52.487	-24.494	3.796	32.251	60.773	89.303	117.791	146.212	174.554	202.796
C(C(F)C=C)	758	74.0984	C4H7F	3-fluorobut-1-ene	12	5	InChI=1S/C4H7F/c1-3-4(2)5/h3-4H,1H2,2H3	InChIKey=QFGLWXVQAHHQEZ-UHFFFAOYSA-N	3.84	Pred	-132.95	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-133.647	-133.149	-107.215	-80.01	-52.006	-23.506	5.293	34.251	63.276	92.302	121.29	150.216	179.057	207.8
C(F)(CC=C)	759	74.0984	C4H7F	4-fluorobut-1-ene	12	5	InChI=1S/C4H7F/c1-2-3-4-5/h2H,1,3-4H2	InChIKey=WMLYRGWCQHHBJZ-UHFFFAOYSA-N	20.2	Pred	-120.68	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-120.286	-119.802	-94.776	-68.41	-41.192	-13.444	14.622	42.868	71.196	99.535	127.836	156.083	184.251	212.326
C(C1)(CC1F)	760	74.0984	C4H7F	fluorocyclobutane	12	5	InChI=1S/C4H7F/c5-4-2-1-3-4/h4H,1-3H2	InChIKey=SKRPCQXQBBHPKO-UHFFFAOYSA-N	29.19	Pred	-109.96	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-137.509	-136.941	-107.409	-76.367	-44.39	-11.841	21.039	54.107	87.258	120.419	153.55	186.615	219.611	252.51
N#CSN	761	74.101	CH2N2S	S-cyanothiohydroxylamine	6	4	InChI=1S/CH2N2S/c2-1-4-3/h3H2	InChIKey=FCVPQJRQZFMXTM-UHFFFAOYSA-N	175.85	Pred	-0.23	Pred	N		1	2	0	0	0	0	0	0	0	2	0	0	1	0	0	192.595	192.714	199.067	206.369	214.14	222.186	230.409	239.829	254.215	268.535	282.78	296.968	311.082	325.136
COCCC	762	74.123	C4H10O	1-methoxypropane	15	5	InChI=1S/C4H10O/c1-3-4-5-2/h3-4H2,1-2H3	InChIKey=VNKYTQGIUYNRMY-UHFFFAOYSA-N	39.1	Exp	-101.15	Pred	N		4	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-111.427	-110.576	-66.842	-21.28	25.404	72.751	120.456	168.335	216.245	264.098	311.837	359.429	406.846	454.084
COC(C)C	763	74.123	C4H10O	2-methoxypropane	15	5	InChI=1S/C4H10O/c1-4(2)5-3/h4H,1-3H3	InChIKey=RMGHERXMTMUMMV-UHFFFAOYSA-N	30.7	Exp	-113.26	Pred	N		4	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-122.431	-121.562	-76.833	-30.355	17.187	65.357	113.864	162.512	211.188	259.8	308.279	356.616	404.768	452.736
OCC(C)C	764	74.123	C4H10O	2-methylpropan-1-ol	15	5	InChI=1S/C4H10O/c1-4(2)3-5/h4-5H,3H2,1-2H3	InChIKey=ZXEKIIBDNHEJCQ-UHFFFAOYSA-N	107.8	Exp	-108	Exp	Y	(Pyysalo 1976, Diaz et al. 2002, Irwin et al. 2012, DNP 2017)	4	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-156.228	-155.372	-111.428	-65.756	-19.029	28.315	75.991	123.815	171.656	219.433	267.089	314.596	361.925	409.066
OC(C)(C)C	765	74.123	C4H10O	2-methylpropan-2-ol	15	5	InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3	InChIKey=DKGAVHZHDRPRBM-UHFFFAOYSA-N	82.3	Exp	25.81	Exp	Y	(Sun et al. 2012, Wishart et al. 2013, de Lacy Costello et al. 2014)	4	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-177.611	-176.707	-130.546	-82.794	-34.1	15.143	64.671	114.313	163.944	213.494	262.911	312.16	361.226	410.101
OCCCC	766	74.123	C4H10O	butan-1-ol	15	5	InChI=1S/C4H10O/c1-2-3-4-5/h5H,2-4H2,1H3	InChIKey=LRHPLDYGYMQRHN-UHFFFAOYSA-N	117.7	Exp	-89.8	Exp	Y	(Pyysalo 1976, Feng et al. 2007, Irwin et al. 2012, DNP 2017)	4	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-152.185	-151.349	-108.533	-63.908	-18.184	28.197	74.933	121.831	168.763	215.637	262.397	309.008	355.456	401.711
OC(CC)C	767	74.123	C4H10O	butan-2-ol	15	5	InChI=1S/C4H10O/c1-3-4(2)5/h4-5H,3H2,1-2H3	InChIKey=BTANRVKWQNVYAZ-UHFFFAOYSA-N	99.5	Exp	-114.7	Exp	Y	(Cha and Cadwallader 1995, Diaz et al. 2002, Irwin et al. 2012)	4	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-168.357	-167.518	-124.516	-79.789	-34.011	12.382	59.1	105.969	152.854	199.671	246.372	292.912	339.284	385.465
CCOCC	768	74.123	C4H10O	ethoxyethane	15	5	InChI=1S/C4H10O/c1-3-5-4-2/h3-4H2,1-2H3	InChIKey=RTZKZFJDLAIYFH-UHFFFAOYSA-N	34.6	Exp	-116.3	Exp	Y	(Fox and Wallace. 1997, DNP 2017)	4	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-121.387	-120.517	-75.776	-29.22	18.45	66.784	115.468	164.324	213.209	262.034	310.743	359.304	407.695	455.9
CN(NC)C	769	74.127	C3H10N2	1,1,2-trimethylhydrazine	15	5	InChI=1S/C3H10N2/c1-4-5(2)3/h4H,1-3H3	InChIKey=NIIPNAJXERMYOG-UHFFFAOYSA-N	67.55	Pred	-69.34	Pred	N		3	10	0	0	0	0	0	0	0	2	0	0	0	0	0	189.318	190.36	243.759	299.064	355.495	412.57	469.964	527.473	584.966	642.342	699.556	756.57	813.362	869.924
CN(N)CC	770	74.127	C3H10N2	1-ethyl-1-methylhydrazine	15	5	InChI=1S/C3H10N2/c1-3-5(2)4/h3-4H2,1-2H3	InChIKey=ZFSFKYIBIOKXKI-UHFFFAOYSA-N	86.99	Pred	-48.36	Pred	N		3	10	0	0	0	0	0	0	0	2	0	0	0	0	0	168.812	169.87	224.066	280.164	337.394	395.264	453.456	511.773	570.076	628.275	686.304	744.142	801.765	859.164
CNNCC	771	74.127	C3H10N2	1-ethyl-2-methylhydrazine	15	5	InChI=1S/C3H10N2/c1-3-5-4-2/h4-5H,3H2,1-2H3	InChIKey=PFJOTFSIBVZGPK-UHFFFAOYSA-N	89.82	Pred	-52.74	Pred	N		3	10	0	0	0	0	0	0	0	2	0	0	0	0	0	162.685	163.711	216.289	270.838	326.568	382.975	439.731	496.621	553.517	610.314	666.949	723.406	779.639	835.651
NNC(C)C	772	74.127	C3H10N2	isopropylhydrazine	15	5	InChI=1S/C3H10N2/c1-3(2)5-4/h3,5H,4H2,1-2H3	InChIKey=KJAQRHMKLVGSCG-UHFFFAOYSA-N	94.18	Pred	-43.67	Pred	N		3	10	0	0	0	0	0	0	0	2	0	0	0	0	0	146.745	147.796	201.734	257.564	314.53	372.141	430.077	488.145	546.2	604.156	661.949	719.558	776.952	834.115
N(C)CNC	773	74.127	C3H10N2	N,N'-dimethylmethanediamine	15	5	InChI=1S/C3H10N2/c1-4-3-5-2/h4-5H,3H2,1-2H3	InChIKey=HKQRKLJWAQVSBC-UHFFFAOYSA-N	89.82	Pred	-52.74	Pred	N		3	10	0	0	0	0	0	0	0	2	0	0	0	0	0	126.854	127.91	182.051	238.141	295.393	353.308	411.557	469.931	528.301	586.566	644.672	702.582	760.278	817.748
NCN(C)C	774	74.127	C3H10N2	N,N-dimethylmethanediamine	15	5	InChI=1S/C3H10N2/c1-5(2)3-4/h3-4H2,1-2H3	InChIKey=VSEKEMQDOIJVFY-UHFFFAOYSA-N	86.99	Pred	-48.36	Pred	N		3	10	0	0	0	0	0	0	0	2	0	0	0	0	0	121.225	122.269	175.83	231.289	287.88	345.109	402.662	460.339	517.999	575.55	632.939	690.135	747.117	803.862
NCCNC	775	74.127	C3H10N2	N1-methylethane-1,2-diamine	15	5	InChI=1S/C3H10N2/c1-5-3-2-4/h5H,2-4H2,1H3	InChIKey=KFIGICHILYTCJF-UHFFFAOYSA-N	115	Exp	-31.95	Pred	Y	(Gu et al. 2013)	3	10	0	0	0	0	0	0	0	2	0	0	0	0	0	121.004	122.051	175.676	231.257	288.008	345.422	403.182	461.075	518.964	576.757	634.387	691.835	749.07	806.079
CCC=N	776	57.096	C3H7N	propan-1-imine	11	4	InChI=1S/C3H7N/c1-2-3-4/h3-4H,2H2,1H3	InChIKey=WJKYOQDIQYJXSD-UHFFFAOYSA-N	112.86	Pred	-22.92	Pred	N		3	7	0	0	0	0	0	0	0	1	0	0	0	0	0	113.948	114.495	142.611	172.074	202.361	233.161	264.254	295.505	326.809	358.106	389.347	420.513	451.589	482.552
CC(N)CN	777	74.127	C3H10N2	propane-1,2-diamine	15	5	InChI=1S/C3H10N2/c1-3(5)2-4/h3H,2,4-5H2,1H3	InChIKey=AOHJOMMDDJHIJH-UHFFFAOYSA-N	119.5	Exp	-22.92	Pred	Y	(Wishart et al. 2013)	3	10	0	0	0	0	0	0	0	2	0	0	0	0	0	95.423	96.424	147.764	200.956	255.257	310.176	365.413	420.766	476.101	531.336	586.406	641.285	695.95	750.387
NCCCN	778	74.127	C3H10N2	propane-1,3-diamine	15	5	InChI=1S/C3H10N2/c4-2-1-3-5/h1-5H2	InChIKey=XFNJVJPLKCPIBV-UHFFFAOYSA-N	139.8	Exp	-11.32	Pred	Y	(DNP 2017)	3	10	0	0	0	0	0	0	0	2	0	0	0	0	0	109.226	110.24	162.25	216.166	271.224	326.94	382.994	439.17	495.35	551.426	607.351	663.083	718.608	773.906
N=C(C)C	779	57.096	C3H7N	propan-2-imine	11	4	InChI=1S/C3H7N/c1-3(2)4/h4H,1-2H3	InChIKey=XDAGXZXKTKRFMT-UHFFFAOYSA-N	103.46	Pred	-16.95	Pred	N		3	7	0	0	0	0	0	0	0	1	0	0	0	0	0	95.81	96.352	124.321	153.548	183.55	214.025	244.759	275.63	306.539	337.43	368.263	399.009	429.652	460.19
NNCCC	780	74.127	C3H10N2	propylhydrazine	15	5	InChI=1S/C3H10N2/c1-2-3-5-4/h5H,2-4H2,1H3	InChIKey=UKPBXIFLSVLDPA-UHFFFAOYSA-N	108.63	Pred	-31.95	Pred	N		3	10	0	0	0	0	0	0	0	2	0	0	0	0	0	147.533	148.57	201.778	256.954	313.319	370.372	427.781	485.338	542.899	600.371	657.685	714.825	771.753	828.455
CC1CS1	781	74.141	C3H6S	2-methylthiirane	10	4	InChI=1S/C3H6S/c1-3-2-4-3/h3H,2H2,1H3	InChIKey=MBNVSWHUJDDZRH-UHFFFAOYSA-N	72.5	Exp	-91	Exp	Y	(de Lacy Costello et al. 2014)	3	6	0	0	0	0	0	0	0	0	0	0	1	0	0	76.892	77.177	92.417	109.539	127.728	146.587	165.885	186.539	212.258	237.96	263.623	289.224	314.749	340.194
SC1CC1	782	74.141	C3H6S	cyclopropanethiol	10	4	InChI=1S/C3H6S/c4-3-1-2-3/h3-4H,1-2H2	InChIKey=NQUFBBVYXNYYDX-UHFFFAOYSA-N	87.3	Pred	-78.94	Pred	N		3	6	0	0	0	0	0	0	0	0	0	0	1	0	0	84.686	84.974	100.336	117.55	135.805	154.707	174.028	194.693	220.401	246.096	271.738	297.311	322.811	348.22
CSC=C	783	74.141	C3H6S	methyl(vinyl)sulfane	10	4	InChI=1S/C3H6S/c1-3-4-2/h3H,1H2,2H3	InChIKey=AMBKPYJJYUKNFI-UHFFFAOYSA-N	66.29	Pred	-95.95	Pred	N		3	6	0	0	0	0	0	0	0	0	0	0	1	0	0	67.529	67.785	81.414	96.769	113.093	130.031	147.367	166.042	189.756	213.452	237.093	260.67	284.166	307.577
CC=CS	784	74.141	C3H6S	prop-1-ene-1-thiol	10	4	InChI=1S/C3H6S/c1-2-3-4/h2-4H,1H3	InChIKey=RIZGKEIRSQLIBK-UHFFFAOYSA-N	90.67	Pred	-89.46	Pred	Y	(Wishart et al. 2013)	3	6	0	0	0	0	0	0	0	0	0	0	1	0	0	49.41	49.667	63.246	78.577	94.909	111.869	129.243	147.967	171.743	195.499	219.208	242.846	266.414	289.905
SCC=C	785	74.141	C3H6S	prop-2-ene-1-thiol	10	4	InChI=1S/C3H6S/c1-2-3-4/h2,4H,1,3H2	InChIKey=ULIKDJVNUXNQHS-UHFFFAOYSA-N	65	Exp	-90.55	Pred	Y	(DNP 2017)	3	6	0	0	0	0	0	0	0	0	0	0	1	0	0	66.839	67.105	81.242	97.143	114.047	131.582	149.52	168.808	193.138	217.458	241.729	265.928	290.051	314.091
CC(=S)C	786	74.141	C3H6S	propane-2-thione	10	4	InChI=1S/C3H6S/c1-3(2)4/h1-2H3	InChIKey=JTNXQVCPQMQLHK-UHFFFAOYSA-N	81.12	Pred	-68.58	Pred	N		3	6	0	0	0	0	0	0	0	0	0	0	1	0	0	59.014	59.269	72.717	87.98	104.285	121.245	138.629	157.366	181.161	204.942	228.679	252.346	275.945	299.456
S=CCC	787	74.141	C3H6S	propanethial	10	4	InChI=1S/C3H6S/c1-2-3-4/h3H,2H2,1H3	InChIKey=UXBLKIPIXRLLBH-UHFFFAOYSA-N	125	Exp	-124.98	Pred	Y	(de Lacy Costello et al. 2014)	3	6	0	0	0	0	0	0	0	0	0	0	1	0	0	80.247	80.515	94.857	111.112	128.464	146.513	165.006	184.88	209.818	234.754	259.655	284.491	309.261	333.954
C1CCS1	788	74.141	C3H6S	thietane	10	4	InChI=1S/C3H6S/c1-2-4-3-1/h1-3H2	InChIKey=XSROQCDVUIHRSI-UHFFFAOYSA-N	95	Exp	-73.2	Exp	N		3	6	0	0	0	0	0	0	0	0	0	0	1	0	0	106.821	107.13	123.656	142.222	161.947	182.401	203.316	225.622	253	280.382	307.725	335.011	362.228	389.37
ClC1=CC1	789	74.507	C3H3Cl	1-chlorocycloprop-1-ene	7	4	InChI=1S/C3H3Cl/c4-3-1-2-3/h1H,2H2	InChIKey=JWVBFTRLFJWPQA-UHFFFAOYSA-N	46.14	Pred	-85.47	Pred	N		3	3	0	0	0	1	0	0	0	0	0	0	0	0	0	256.604	256.694	261.536	266.878	272.559	278.468	284.539	290.719	296.974	303.275	309.603	315.956	322.311	328.671
CC#CCl	790	74.507	C3H3Cl	1-chloroprop-1-yne	7	4	InChI=1S/C3H3Cl/c1-2-3-4/h1H3	InChIKey=OMNGRPHPKWAMSY-UHFFFAOYSA-N	51.8	Pred	-48.49	Pred	N		3	3	0	0	0	1	0	0	0	0	0	0	0	0	0	199.91	200.003	204.927	210.263	215.895	221.751	227.765	233.894	240.107	246.372	252.672	259.004	265.342	271.687
ClC1C=C1	791	74.507	C3H3Cl	3-chlorocycloprop-1-ene	7	4	InChI=1S/C3H3Cl/c4-3-1-2-3/h1-3H	InChIKey=DCLDCYQLHKUPKF-UHFFFAOYSA-N	57.2	Pred	-90.62	Pred	N		3	3	0	0	0	1	0	0	0	0	0	0	0	0	0	234.432	234.524	239.472	244.911	250.664	256.638	262.753	268.97	275.252	281.57	287.919	294.276	300.64	307.006
ClCC#C	792	74.507	C3H3Cl	3-chloroprop-1-yne	7	4	InChI=1S/C3H3Cl/c1-2-3-4/h1H,3H2	InChIKey=LJZPPWWHKPGCHS-UHFFFAOYSA-N	58	Exp	-72.08	Pred	N		3	3	0	0	0	1	0	0	0	0	0	0	0	0	0	184.582	184.651	188.507	192.814	197.422	202.256	207.244	212.339	217.515	222.739	227.993	233.267	238.554	243.847
[O-][N+](=O)C=O	793	75.023	CHNO3	nitroformaldehyde	6	5	InChI=1S/CHNO3/c3-1-2(4)5/h1H	InChIKey=CAMJPMYWRKKZNK-UHFFFAOYSA-N	127.6	Pred	-12.84	Pred	N		1	1	0	0	0	0	0	0	0	1	3	0	0	0	0	-69.083	-68.737	-51.312	-33.656	-15.902	1.864	19.61	37.309	54.948	72.521	90.022	107.451	124.815	142.106
OC(=O)N=O	794	75.023	CHNO3	nitrosoformic acid	6	5	InChI=1S/CHNO3/c3-1(4)2-5/h(H,3,4)	InChIKey=KJLARRXJXZWUGO-UHFFFAOYSA-N	130.78	Pred	-3.01	Pred	N		1	1	0	0	0	0	0	0	0	1	3	0	0	0	0	-201.317	-200.968	-183.43	-165.78	-148.114	-130.482	-112.914	-95.417	-78	-60.663	-43.403	-26.225	-9.126	7.905
NOC#CF	795	75.0424	C2H2FNO	O-(fluoroethynyl)hydroxylamine	7	5	InChI=1S/C2H2FNO/c3-1-2-5-4/h4H2	InChIKey=WRHUSBMXLGGAJT-UHFFFAOYSA-N	84.26	Pred	-6.57	Pred	N		2	2	0	0	0	0	1	0	0	1	1	0	0	0	0	159.787	160.038	172.835	185.883	199.085	212.377	225.715	239.071	252.419	265.754	279.05	292.312	305.536	318.723
NC(CO)=O	796	75.067	C2H5NO2	2-hydroxyacetamide	10	5	InChI=1S/C2H5NO2/c3-2(5)1-4/h4H,1H2,(H2,3,5)	InChIKey=TZGPACAKMCUCKX-UHFFFAOYSA-N	249.39	Pred	57.73	Pred	N		2	5	0	0	0	0	0	0	0	1	2	0	0	0	0	-334.829	-334.193	-301.661	-268.297	-234.474	-200.415	-166.256	-132.09	-97.974	-63.952	-30.039	3.748	37.399	70.917
NCC(O)=O	798	75.067	C2H5NO2	glycine	10	5	InChI=1S/C2H5NO2/c3-1-2(4)5/h1,3H2,(H,4,5)	InChIKey=DHMQDGOQFOQNFH-UHFFFAOYSA-N	262	Exp	262	Exp	Y	(Irwin et al. 2012, ExPaSy 2015)	2	5	0	0	0	0	0	0	0	1	2	0	0	0	0	-298.15	-297.509	-264.998	-231.575	-197.643	-163.438	-129.112	-94.767	-60.459	-26.233	7.881	41.878	75.749	109.479
NC(OC)=O	799	75.067	C2H5NO2	methyl carbamate	10	5	InChI=1S/C2H5NO2/c1-5-2(3)4/h1H3,(H2,3,4)	InChIKey=GTCAXTIRRLKXRU-UHFFFAOYSA-N	177	Exp	54	Exp	Y	(Gu et al. 2013)	2	5	0	0	0	0	0	0	0	1	2	0	0	0	0	-331.361	-330.727	-298.566	-265.543	-232.036	-198.278	-164.405	-130.517	-96.677	-62.92	-29.277	4.249	37.643	70.904
ONC(C)=O	800	75.067	C2H5NO2	N-hydroxyacetamide	10	5	InChI=1S/C2H5NO2/c1-2(4)3-5/h5H,1H3,(H,3,4)	InChIKey=RRUDCFGSUDOHDG-UHFFFAOYSA-N	256.74	Pred	90.5	Exp	N		2	5	0	0	0	0	0	0	0	1	2	0	0	0	0	-197.127	-196.49	-164.068	-130.812	-97.09	-63.13	-29.068	4.996	39.013	72.94	106.749	140.43	173.978	207.396
CC[N+]([O-])=O	801	75.067	C2H5NO2	nitroethane	10	5	InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3	InChIKey=MCSAJNNLRCFZED-UHFFFAOYSA-N	114	Exp	-89.5	Exp	N		2	5	0	0	0	0	0	0	0	1	2	0	0	0	0	-3.688	-3.045	29.842	63.742	98.22	133.015	167.958	202.935	237.883	272.753	307.514	342.165	376.682	411.065
CONC=O	802	75.067	C2H5NO2	N-methoxyformamide	10	5	InChI=1S/C2H5NO2/c1-5-3-2-4/h2H,1H3,(H,3,4)	InChIKey=BYYUJTPNKCFZST-UHFFFAOYSA-N	194.26	Pred	22.69	Pred	N		2	5	0	0	0	0	0	0	0	1	2	0	0	0	0	-134.335	-133.696	-101.313	-68.049	-34.29	-0.27	33.858	67.992	102.083	136.083	169.966	203.723	237.344	270.828
C#CC#C[N+]#[C-]	803	75.07	C5HN	1-isocyanobuta-1,3-diyne	7	6	InChI=1S/C5HN/c1-3-4-5-6-2/h1H	InChIKey=STBDUUJTODBNPI-UHFFFAOYSA-N	50.35	Pred	-26.57	Pred	N		5	1	0	0	0	0	0	0	0	1	0	0	0	0	0	572.185	572.004	562.74	553.244	543.651	534.048	524.475	514.949	505.48	496.075	486.72	477.423	468.17	458.962
C#CC#CC#N	804	75.07	C5HN	penta-2,4-diynenitrile	7	6	InChI=1S/C5HN/c1-2-3-4-5-6/h1H	InChIKey=WRARULQOSOCOQD-UHFFFAOYSA-N	166.47	Pred	10.41	Pred	N		5	1	0	0	0	0	0	0	0	1	0	0	0	0	0	519.168	518.991	510.094	501.005	491.849	482.704	473.611	464.572	455.612	446.71	437.876	429.098	420.379	411.717
C(=N)(N)NO	805	75.071	CH5N3O	1-hydroxyguanidine	10	5	InChI=1S/CH5N3O/c2-1(3)4-5/h5H,(H4,2,3,4)	InChIKey=WFBHRSAKANVBKH-UHFFFAOYSA-N	225.01	Pred	42.94	Pred	N		1	5	0	0	0	0	0	0	0	3	1	0	0	0	0	133.685	134.489	175.309	216.975	259.072	301.353	343.674	385.932	428.078	470.074	511.901	553.542	595.008	636.279
NNC(N)=O	806	75.071	CH5N3O	hydrazinecarboxamide	10	5	InChI=1S/CH5N3O/c2-1(5)4-3/h3H2,(H3,2,4,5)	InChIKey=DUIOPKIIICUYRZ-UHFFFAOYSA-N	210.72	Pred	176	Exp	Y	(Van Poucke et al. 2011)	1	5	0	0	0	0	0	0	0	3	1	0	0	0	0	13.691	14.49	55.036	96.483	138.413	180.573	222.799	265.001	307.105	349.076	390.891	432.537	473.999	515.29
N=C(N=O)	807	58.04	CH2N2O	nitrosomethanimine	6	4	InChI=1S/CH2N2O/c2-1-3-4/h1-2H	InChIKey=ZBZMKIRXPGQRFJ-UHFFFAOYSA-N	97.82	Pred	17.11	Pred	N		1	2	0	0	0	0	0	0	0	2	1	0	0	0	0	263.72	264.021	279.383	295.164	311.184	327.314	343.495	359.678	375.841	391.96	408.027	424.039	439.99	455.877
NC(F)(C1)(C1)	808	75.0864	C3H6FN	1-fluorocyclopropan-1-amine	11	5	InChI=1S/C3H6FN/c4-3(5)1-2-3/h1-2,5H2	InChIKey=VRFIWNZWTVSRON-UHFFFAOYSA-N	56.12	Pred	-52.4	Pred	N		3	6	0	0	0	0	1	0	0	1	0	0	0	0	0	-55.222	-54.6	-22.796	10.163	43.808	77.846	112.097	146.443	180.804	215.13	249.379	283.537	317.588	351.527
NC(F)(C=C)	809	75.0864	C3H6FN	1-fluoroprop-2-en-1-amine	11	5	InChI=1S/C3H6FN/c1-2-3(4)5/h2-3H,1,5H2	InChIKey=BGUKIQGACHDLEQ-UHFFFAOYSA-N	47.87	Pred	-84.1	Pred	N		3	6	0	0	0	0	1	0	0	1	0	0	0	0	0	-81.219	-80.62	-50	-18.267	14.14	46.945	79.971	113.098	146.248	179.365	212.411	245.372	278.231	310.975
FCC1CN1	810	75.0864	C3H6FN	2-(fluoromethyl)aziridine	11	5	InChI=1S/C3H6FN/c4-1-3-2-5-3/h3,5H,1-2H2	InChIKey=OHLPPEFMXVSCDP-UHFFFAOYSA-N	68.54	Pred	-49.84	Pred	N		3	6	0	0	0	0	1	0	0	1	0	0	0	0	0	6.416	7.025	38.564	71.419	105.061	139.167	173.531	208.008	242.527	277.019	311.435	345.776	380.011	414.126
FC1(C)CN1	811	75.0864	C3H6FN	2-fluoro-2-methylaziridine	11	5	InChI=1S/C3H6FN/c1-3(4)2-5-3/h5H,2H2,1H3	InChIKey=DPOPQYVYOGGFLO-UHFFFAOYSA-N	55.12	Pred	-41.8	Pred	N		3	6	0	0	0	0	1	0	0	1	0	0	0	0	0	-30.725	-30.133	0.374	32.063	64.441	97.225	130.221	163.31	196.405	229.459	262.434	295.315	328.085	360.737
FC1C(C)N1	812	75.0864	C3H6FN	2-fluoro-3-methylaziridine	11	5	InChI=1S/C3H6FN/c1-2-3(4)5-2/h2-3,5H,1H3	InChIKey=CIDIRKPVPDEATH-UHFFFAOYSA-N	61.2	Pred	-54.1	Pred	N		3	6	0	0	0	0	1	0	0	1	0	0	0	0	0	-17.016	-16.404	15.145	47.918	81.421	115.35	149.507	183.765	218.041	252.284	286.452	320.522	354.49	388.343
FC1NCC1	813	75.0864	C3H6FN	2-fluoroazetidine	11	5	InChI=1S/C3H6FN/c4-3-1-2-5-3/h3,5H,1-2H2	InChIKey=FGAFUEPBYROVFQ-UHFFFAOYSA-N	70.84	Pred	-50.92	Pred	N		3	6	0	0	0	0	1	0	0	1	0	0	0	0	0	-60.912	-60.28	-27.78	6.098	40.792	75.955	111.384	146.929	182.511	218.069	253.558	288.966	324.266	359.459
NC(C1)(C1F)	814	75.0864	C3H6FN	2-fluorocyclopropan-1-amine	11	5	InChI=1S/C3H6FN/c4-2-1-3(2)5/h2-3H,1,5H2	InChIKey=TUKJTSUSKQOYCD-UHFFFAOYSA-N	62.19	Pred	-64.7	Pred	N		3	6	0	0	0	0	1	0	0	1	0	0	0	0	0	-29.375	-28.762	2.741	35.43	68.831	102.643	136.681	170.816	204.981	239.105	273.156	307.12	340.986	374.731
NC(C(F)=C)	815	75.0864	C3H6FN	2-fluoroprop-2-en-1-amine	11	5	InChI=1S/C3H6FN/c1-3(4)2-5/h1-2,5H2	InChIKey=LMPNVBOFEQPGQD-UHFFFAOYSA-N	56.37	Pred	-81.1	Pred	N		3	6	0	0	0	0	1	0	0	1	0	0	0	0	0	-78.041	-77.491	-49.274	-19.946	10.06	40.47	71.1	101.834	132.594	163.323	193.981	224.556	255.029	285.393
FC1CNC1	816	75.0864	C3H6FN	3-fluoroazetidine	11	5	InChI=1S/C3H6FN/c4-3-1-5-2-3/h3,5H,1-2H2	InChIKey=WQYAZBFZFIUIPL-UHFFFAOYSA-N	70.84	Pred	-50.92	Pred	N		3	6	0	0	0	0	1	0	0	1	0	0	0	0	0	-44.072	-43.44	-10.952	22.919	57.617	92.802	128.253	163.828	199.445	235.04	270.565	306.007	341.351	376.581
NC(C=CF)	817	75.0864	C3H6FN	3-fluoroprop-2-en-1-amine	11	5	InChI=1S/C3H6FN/c4-2-1-3-5/h1-2H,3,5H2	InChIKey=DTGSMKHVQQJWTL-UHFFFAOYSA-N	72.97	Pred	-70.94	Pred	N		3	6	0	0	0	0	1	0	0	1	0	0	0	0	0	-61.42	-60.844	-31.159	-0.335	31.192	63.144	95.339	127.649	159.991	192.313	224.563	256.736	288.81	320.781
OCN(C)C	818	75.111	C3H9NO	(dimethylamino)methanol	14	5	InChI=1S/C3H9NO/c1-4(2)3-5/h5H,3H2,1-2H3	InChIKey=XQKRYBXCYCKQLL-UHFFFAOYSA-N	113.25	Pred	-51.92	Pred	N		3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-76.988	-76.064	-28.651	20.378	70.362	120.878	171.656	222.523	273.359	324.099	374.679	425.085	475.287	525.285
NCC(C)O	820	75.111	C3H9NO	1-aminopropan-2-ol	14	5	InChI=1S/C3H9NO/c1-3(5)2-4/h3,5H,2,4H2,1H3	InChIKey=HXKKHQJGJAFBHI-UHFFFAOYSA-N	160	Exp	25	Exp	Y	(Irwin et al. 2012, ExPaSy 2015)	3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-108.478	-107.602	-62.634	-16.05	31.481	79.547	127.876	176.305	224.708	273.014	321.176	369.16	416.953	464.546
NC(OC)C	821	75.111	C3H9NO	1-methoxyethan-1-amine	14	5	InChI=1S/C3H9NO/c1-3(4)5-2/h3H,4H2,1-2H3	InChIKey=MHVSMFDBVMPRGT-UHFFFAOYSA-N	73.73	Pred	-64.86	Pred	N		3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-96.052	-95.132	-48.03	0.655	50.277	100.426	150.829	201.326	251.799	302.165	352.379	402.424	452.264	501.907
CNCOC	822	75.111	C3H9NO	1-methoxy-N-methylmethanamine	14	5	InChI=1S/C3H9NO/c1-4-3-5-2/h4H,3H2,1-2H3	InChIKey=YNVUTAPHFZKPBN-UHFFFAOYSA-N	69.23	Pred	-73.97	Pred	N		3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-20.557	-19.653	26.771	74.88	123.992	173.675	223.643	273.72	323.78	373.745	423.562	473.209	522.656	571.908
CNCCO	823	75.111	C3H9NO	2-(methylamino)ethan-1-ol	14	5	InChI=1S/C3H9NO/c1-4-2-3-5/h4-5H,2-3H2,1H3	InChIKey=OPKOKAMJFNKNAS-UHFFFAOYSA-N	158	Exp	-4.5	Exp	Y	(Gu et al. 2013)	3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-75.183	-74.268	-27.286	21.38	71.04	121.261	171.774	222.392	272.995	323.514	373.876	424.076	474.082	523.888
NC(C)C(O)	824	75.111	C3H9NO	2-aminopropan-1-ol	14	5	InChI=1S/C3H9NO/c1-3(4)2-5/h3,5H,2,4H2,1H3	InChIKey=BKMMTJMQCTUHRP-UHFFFAOYSA-N	174	Exp	-26.78	Pred	Y	(Irwin et al. 2012, Guo et al. 2013)	3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-113.325	-112.39	-64.592	-15.185	35.168	86.058	137.205	188.454	239.68	290.8	341.775	392.582	443.193	493.604
NCCOC	826	75.111	C3H9NO	2-methoxyethan-1-amine	14	5	InChI=1S/C3H9NO/c1-5-3-2-4/h2-4H2,1H3	InChIKey=ASUDFOJKTJLAIK-UHFFFAOYSA-N	95	Exp	-53.01	Pred	N		3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-49.989	-49.11	-4.119	42.539	90.195	138.418	186.93	235.547	284.158	332.674	381.055	429.256	477.271	525.09
NCCC(O)	827	75.111	C3H9NO	3-aminopropan-1-ol	14	5	InChI=1S/C3H9NO/c4-2-1-3-5/h5H,1-4H2	InChIKey=WUGQZFFCHPXWKQ-UHFFFAOYSA-N	187.5	Exp	11	Exp	N		3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-91.479	-90.607	-45.952	0.362	47.657	95.512	143.648	191.886	240.117	288.252	336.246	384.07	431.711	479.144
NCOCC	828	75.111	C3H9NO	ethoxymethanamine	14	5	InChI=1S/C3H9NO/c1-2-5-3-4/h2-4H2,1H3	InChIKey=QSCNLGHKALSYKF-UHFFFAOYSA-N	88.63	Pred	-53.01	Pred	N		3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-90.346	-89.433	-42.569	5.974	55.517	105.639	156.042	206.563	257.075	307.501	357.779	407.891	457.812	507.54
CN(OC)C	829	75.111	C3H9NO	N,N,O-trimethylhydroxylamine	14	5	InChI=1S/C3H9NO/c1-4(2)5-3/h1-3H3	InChIKey=QVDVENIYNXDSOK-UHFFFAOYSA-N	46.29	Pred	-90.76	Pred	N		3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	47.61	48.529	95.542	144.156	193.712	243.793	294.131	344.555	394.947	445.223	495.349	545.292	595.036	644.57
CN(O)CC	830	75.111	C3H9NO	N-ethyl-N-methylhydroxylamine	14	5	InChI=1S/C3H9NO/c1-3-4(2)5/h5H,3H2,1-2H3	InChIKey=RRUADNNEIGVWSQ-UHFFFAOYSA-N	200.12	Pred	-3.48	Pred	N		3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	12.472	13.399	60.815	109.828	159.773	210.247	260.97	311.785	362.566	413.25	463.774	514.115	564.269	614.216
CCNOC	831	75.111	C3H9NO	N-ethyl-O-methylhydroxylamine	14	5	InChI=1S/C3H9NO/c1-3-4-5-2/h4H,3H2,1-2H3	InChIKey=DGEIIMKQJPHIDZ-UHFFFAOYSA-N	69.23	Pred	-73.97	Pred	N		3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	35.32	36.228	82.825	131.111	180.396	230.244	280.381	330.62	380.845	430.972	480.96	530.77	580.393	629.807
ONC(C)C	832	75.111	C3H9NO	N-isopropylhydroxylamine	14	5	InChI=1S/C3H9NO/c1-3(2)4-5/h3-5H,1-2H3	InChIKey=ODHYIQOBTIWVRZ-UHFFFAOYSA-N	137	Pred	-42.39	Pred	N		3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-1.249	-0.31	47.645	97.215	147.734	198.787	250.105	301.522	352.917	404.206	455.352	506.324	557.104	607.677
CCCNO	833	75.111	C3H9NO	N-propylhydroxylamine	14	5	InChI=1S/C3H9NO/c1-2-3-4-5/h4-5H,2-3H2,1H3	InChIKey=OMXHKVKIKSASRV-UHFFFAOYSA-N	150.45	Pred	-30.96	Pred	N		3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-3.095	-2.192	44.152	92.187	141.226	190.839	240.744	290.758	340.767	390.687	440.471	490.079	539.503	588.73
CNOCC	834	75.111	C3H9NO	O-ethyl-N-methylhydroxylamine	14	5	InChI=1S/C3H9NO/c1-3-5-4-2/h4H,3H2,1-2H3	InChIKey=LUKNLVTZDZMBOU-UHFFFAOYSA-N	69.23	Pred	-73.97	Pred	N		3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	28.428	29.328	75.513	123.385	172.251	221.693	271.412	321.236	371.046	420.762	470.331	519.73	568.932	617.931
O(N)C(C)C	835	75.111	C3H9NO	O-isopropylhydroxylamine	14	5	InChI=1S/C3H9NO/c1-3(2)5-4/h3H,4H2,1-2H3	InChIKey=HLYVNXRHROOICH-UHFFFAOYSA-N	73.73	Pred	-64.86	Pred	N		3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	7.481	8.409	55.9	104.994	155.037	205.62	256.472	307.416	358.342	409.168	459.843	510.353	560.662	610.768
NOCCC	836	75.111	C3H9NO	O-propylhydroxylamine	14	5	InChI=1S/C3H9NO/c1-2-3-5-4/h2-4H2,1H3	InChIKey=PRAARDGLAWZXML-UHFFFAOYSA-N	88.63	Pred	-53.01	Pred	N		3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	19.746	20.669	67.975	117.012	167.086	217.758	268.736	319.832	370.924	421.938	472.806	523.51	574.03	624.346
[O-][N+](C)(C)C	837	75.111	C3H9NO	trimethylamine oxide	14	5	InChI=1S/C3H9NO/c1-4(2,3)5/h1-3H3	InChIKey=UYPYRKYUKCHHIB-UHFFFAOYSA-N	291.84	Pred	86.07	Pred	Y	(Irwin et al. 2012, DNP 2017)	3	9	0	0	0	0	0	0	0	1	1	0	0	0	0	115.801	116.771	166.279	217.436	269.566	322.236	375.17	428.198	481.198	534.096	586.837	639.399	691.773	743.932
NCCNN	838	75.115	C2H9N3	2-hydrazineylethan-1-amine	14	5	InChI=1S/C2H9N3/c3-1-2-5-4/h5H,1-4H2	InChIKey=JHKIHARISAHZAK-UHFFFAOYSA-N	146.54	Pred	15.11	Pred	N		2	9	0	0	0	0	0	0	0	3	0	0	0	0	0	229.981	231.058	286.12	342.984	400.912	459.43	518.227	577.107	635.956	694.669	753.211	811.542	869.646	927.509
NCC=N	839	58.084	C2H6N2	2-iminoethan-1-amine	10	4	InChI=1S/C2H6N2/c3-1-2-4/h1,3H,2,4H2	InChIKey=AXQVKDQRBAXYBP-UHFFFAOYSA-N	150.5	Pred	24.07	Pred	N		2	6	0	0	0	0	0	0	0	2	0	0	0	0	0	180.464	181.07	212.15	244.425	277.411	310.815	344.439	378.159	411.894	445.585	479.199	512.711	546.111	579.385
S=C(C)N	840	75.129	C2H5NS	ethanethioamide	9	4	InChI=1S/C2H5NS/c1-2(3)4/h1H3,(H2,3,4)	InChIKey=YUKQRDCYNOVPGJ-UHFFFAOYSA-N	120.72	Pred	115.5	Exp	N		2	5	0	0	0	0	0	0	0	1	0	0	1	0	0	60.208	60.537	77.774	96.665	116.461	136.81	157.508	179.507	206.513	233.478	260.365	287.167	313.875	340.486
S=CNC	841	75.129	C2H5NS	N-methylmethanethioamide	9	4	InChI=1S/C2H5NS/c1-3-2-4/h2H,1H3,(H,3,4)	InChIKey=YGQNFDNQDVKVAW-UHFFFAOYSA-N	22.69	Pred	-97.39	Pred	N		2	5	0	0	0	0	0	0	0	1	0	0	1	0	0	122.536	122.865	139.989	158.844	178.672	199.09	219.888	242.003	269.139	296.24	323.267	350.216	377.073	403.834
ClC1=CN1	842	75.495	C2H2ClN	2-chloro-1H-azirine	6	4	InChI=1S/C2H2ClN/c3-2-1-4-2/h1,4H	InChIKey=XZSGGDAYJVVJLR-UHFFFAOYSA-N	86.85	Pred	-26.7	Pred	N		2	2	0	0	0	1	0	0	0	1	0	0	0	0	0	348.125	348.272	355.813	363.705	371.815	380.055	388.377	396.746	405.139	413.539	421.936	430.324	438.696	447.056
N#CCCl	843	75.495	C2H2ClN	2-chloroacetonitrile	6	4	InChI=1S/C2H2ClN/c3-1-2-4/h1H2	InChIKey=RENMDAKOXSCIGH-UHFFFAOYSA-N	126	Exp	-50.18	Pred	Y	(Ballschmiter 2003)	2	2	0	0	0	1	0	0	0	1	0	0	0	0	0	84.893	85.028	92.201	99.738	107.499	115.413	123.422	131.488	139.589	147.71	155.826	163.942	172.052	180.143
FB(F)C=C	847	75.8528	C2H3BF2	difluoro(vinyl)borane	8	5	InChI=1S/C2H3BF2/c1-2-3(4)5/h2H,1H2	InChIKey=ASPQFSKZWSAQBU-UHFFFAOYSA-N	-33.99	Pred	-153.16	Pred	N		2	3	0	1	0	0	2	0	0	0	0	0	0	0	0	-668.486	-668.243	-655.738	-642.698	-629.298	-615.659	-601.862	-587.962	-574	-560.005	-545.995	-531.98	-517.958	-503.952
O=PCC	851	76.0348	C2H5OP	ethyl(oxo)phosphane	9	4	InChI=1S/C2H5OP/c1-2-4-3/h2H2,1H3	InChIKey=MNRZBCRGXWQKQJ-UHFFFAOYSA-N	84.45	Pred	-79.42	Pred	N		2	5	0	0	0	0	0	0	0	0	1	1	0	0	0	-255.304	-254.97	-237.543	-219.319	-200.773	-182.178	-163.699	-145.433	-127.45	-109.784	-91.374	-69.166	-47.082	-25.533
O=P1CC1	854	76.0348	C2H5OP	phosphirane 1-oxide	9	4	InChI=1S/C2H5OP/c3-4-1-2-4/h4H,1-2H2	InChIKey=ZNCWUIZFZJXKEJ-UHFFFAOYSA-N	91.2	Pred	-72.79	Pred	N		2	5	0	0	0	0	0	0	0	0	1	1	0	0	0	-87.221	-86.827	-66.33	-44.682	-22.373	0.334	23.274	46.347	69.482	92.628	116.836	145.143	173.631	201.859
C(=N)(N)P	855	76.0388	CH5N2P	phosphanecarboximidamide	9	4	InChI=1S/CH5N2P/c2-1(3)4/h4H2,(H3,2,3)	InChIKey=XCXAQVZPLNXACA-UHFFFAOYSA-N	146.89	Pred	-8.31	Pred	N		1	5	0	0	0	0	0	0	0	2	0	1	0	0	0	161.77	162.299	189.563	217.797	246.567	275.627	304.831	334.072	363.296	392.462	422.624	456.822	491.135	525.142
FC(C1)=C1F	856	76.0458	C3H2F2	1,2-difluorocycloprop-1-ene	7	5	InChI=1S/C3H2F2/c4-2-1-3(2)5/h1H2	InChIKey=XPIFUSSSVUOPHT-UHFFFAOYSA-N	9.17	Pred	-104.37	Pred	N		3	2	0	0	0	0	2	0	0	0	0	0	0	0	0	-5.208	-5.07	1.929	9.292	16.915	24.715	32.651	40.672	48.759	56.896	65.049	73.234	81.426	89.627
FC1=CC1F	857	76.0458	C3H2F2	1,3-difluorocycloprop-1-ene	7	5	InChI=1S/C3H2F2/c4-2-1-3(2)5/h1-2H	InChIKey=HPCACFGDUNKELV-UHFFFAOYSA-N	3.59	Pred	-114.38	Pred	N		3	2	0	0	0	0	2	0	0	0	0	0	0	0	0	-44.72	-44.593	-37.976	-30.988	-23.74	-16.318	-8.775	-1.147	6.539	14.264	22.009	29.768	37.538	45.313
C(F)(C#CF)	858	76.0458	C3H2F2	1,3-difluoroprop-1-yne	7	5	InChI=1S/C3H2F2/c4-2-1-3-5/h2H2	InChIKey=YFDZCNQWDVYWQP-UHFFFAOYSA-N	17.42	Pred	-72.9	Pred	N		3	2	0	0	0	0	2	0	0	0	0	0	0	0	0	-76.544	-76.435	-70.657	-64.533	-58.145	-51.566	-44.845	-38.028	-31.127	-24.18	-17.198	-10.196	-3.173	3.869
FC1(F)C=C1	859	76.0458	C3H2F2	3,3-difluorocycloprop-1-ene	7	5	InChI=1S/C3H2F2/c4-3(5)1-2-3/h1-2H	InChIKey=XPQHBPQNFWBFNK-UHFFFAOYSA-N	-8.61	Pred	-112.25	Pred	N		3	2	0	0	0	0	2	0	0	0	0	0	0	0	0	-105.337	-105.193	-97.777	-90.001	-81.984	-73.808	-65.522	-57.156	-48.746	-40.296	-31.833	-23.358	-14.873	-6.388
C(F)(F)(C#C)	860	76.0458	C3H2F2	3,3-difluoroprop-1-yne	7	5	InChI=1S/C3H2F2/c1-2-3(4)5/h1,3H	InChIKey=ZCSBOJDDMSHDGG-UHFFFAOYSA-N	-9.32	Pred	-117.77	Pred	N		3	2	0	0	0	0	2	0	0	0	0	0	0	0	0	-153.604	-153.486	-147.212	-140.587	-133.722	-126.676	-119.507	-112.252	-104.93	-97.567	-90.179	-82.771	-75.348	-67.923
O=C(O)CO	862	76.051	C2H4O3	2-hydroxyacetic acid	9	5	InChI=1S/C2H4O3/c3-1-2(4)5/h3H,1H2,(H,4,5)	InChIKey=AEMRFAOFKBGASW-UHFFFAOYSA-N	202.74	Pred	79.5	Exp	Y	(Irwin et al. 2012, ExPaSy 2015, DNP 2017)	2	4	0	0	0	0	0	0	0	0	3	0	0	0	0	-500.546	-500.011	-472.846	-445.065	-416.954	-388.679	-360.343	-332.02	-303.747	-275.553	-247.455	-219.464	-191.582	-163.807
CC(OO)=O	863	76.051	C2H4O3	ethaneperoxoic acid	9	5	InChI=1S/C2H4O3/c1-2(3)5-4/h4H,1H3	InChIKey=KFSLWBXXFJQRDL-UHFFFAOYSA-N	110	Exp	-0.2	Exp	N		2	4	0	0	0	0	0	0	0	0	3	0	0	0	0	-273.355	-272.902	-249.795	-226.115	-202.117	-177.96	-153.747	-129.543	-105.39	-81.315	-57.337	-33.464	-9.697	13.965
O=C(OC)O	864	76.051	C2H4O3	methyl hydrogen carbonate	9	5	InChI=1S/C2H4O3/c1-5-2(3)4/h1H3,(H,3,4)	InChIKey=CXHHBNMLPJOKQD-UHFFFAOYSA-N	192.95	Pred	26.17	Pred	N		2	4	0	0	0	0	0	0	0	0	3	0	0	0	0	-496.559	-496.03	-469.19	-441.708	-413.869	-385.847	-357.757	-329.666	-301.616	-273.643	-245.758	-217.976	-190.304	-162.74
ONC(N)=O	865	76.055	CH4N2O2	1-hydroxyurea	9	5	InChI=1S/CH4N2O2/c2-1(4)3-5/h5H,(H3,2,3,4)	InChIKey=VSNHCAURESNICA-UHFFFAOYSA-N	244.72	Pred	141	Exp	N		1	4	0	0	0	0	0	0	0	2	2	0	0	0	0	-184.912	-184.223	-149.287	-113.706	-77.803	-41.764	-5.713	30.289	66.185	101.957	137.59	173.066	208.395	243.566
N#CC#CC#N	866	76.058	C4N2	but-2-ynedinitrile	6	6	InChI=1S/C4N2/c5-3-1-2-4-6	InChIKey=ZEHZNAXXOOYTJM-UHFFFAOYSA-N	76.5	Exp	20.5	Exp	N		4	0	0	0	0	0	0	0	0	2	0	0	0	0	0	507.369	507.217	499.446	491.397	483.197	474.935	466.667	458.409	450.18	441.987	433.821	425.697	417.609	409.553
C(F)OC=C	867	76.0704	C3H5FO	(fluoromethoxy)ethene	10	5	InChI=1S/C3H5FO/c1-2-5-3-4/h2H,1,3H2	InChIKey=IRVXMVSXMSXNLD-UHFFFAOYSA-N	21.24	Pred	-114.89	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-241.475	-241.021	-217.793	-193.615	-168.849	-143.727	-118.405	-92.985	-67.534	-42.095	-16.702	8.617	33.872	59.039
COC(F)=C	868	76.0704	C3H5FO	1-fluoro-1-methoxyethene	10	5	InChI=1S/C3H5FO/c1-3(4)5-2/h1H2,2H3	InChIKey=PWDKPEHTCUARGN-UHFFFAOYSA-N	13.89	Pred	-124.02	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-280.666	-280.214	-256.967	-232.857	-208.221	-183.268	-158.141	-132.925	-107.693	-82.486	-57.328	-32.245	-7.235	17.687
COC=C(F)	869	76.0704	C3H5FO	1-fluoro-2-methoxyethene	10	5	InChI=1S/C3H5FO/c1-5-3-2-4/h2-3H,1H3	InChIKey=RXGJUHLKOFEGGO-UHFFFAOYSA-N	31.44	Pred	-113.58	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-240.141	-239.694	-216.702	-192.822	-168.387	-143.613	-118.649	-93.593	-68.508	-43.442	-18.423	6.526	31.4	56.187
OC(F)(C1)(C1)	870	76.0704	C3H5FO	1-fluorocyclopropan-1-ol	10	5	InChI=1S/C3H5FO/c4-3(5)1-2-3/h5H,1-2H2	InChIKey=SWONOXOFDJPMEN-UHFFFAOYSA-N	63.84	Pred	-61.36	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-273.836	-273.341	-248.064	-221.892	-195.192	-168.192	-141.025	-113.789	-86.542	-59.328	-32.17	-5.092	21.915	48.82
OC(F)(C=C)	871	76.0704	C3H5FO	1-fluoroprop-2-en-1-ol	10	5	InChI=1S/C3H5FO/c1-2-3(4)5/h2-3,5H,1H2	InChIKey=RTDDHCCITWZBJM-UHFFFAOYSA-N	67.56	Pred	-89.58	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-312.76	-312.283	-287.824	-262.495	-236.64	-210.471	-184.131	-157.711	-131.276	-104.86	-78.503	-52.208	-25.995	0.131
CC(=O)C(F)	872	76.0704	C3H5FO	1-fluoropropan-2-one	10	5	InChI=1S/C3H5FO/c1-3(5)2-4/h2H2,1H3	InChIKey=MSWVMWGCNZQPIA-UHFFFAOYSA-N	77	Exp	-92.55	Pred	Y	(O' Hagan and Harper 1999)	3	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-342.008	-341.546	-317.689	-292.928	-267.61	-241.953	-216.11	-190.177	-164.216	-138.279	-112.393	-86.574	-60.833	-35.179
FCC1CO1	873	76.0704	C3H5FO	2-(fluoromethyl)oxirane	10	5	InChI=1S/C3H5FO/c4-1-3-2-5-3/h3H,1-2H2	InChIKey=OIFAHDAXIUURLN-UHFFFAOYSA-N	85.5	Exp	-99.18	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-195.047	-194.562	-169.627	-143.635	-116.999	-89.989	-62.759	-35.422	-8.049	19.305	46.616	73.862	101.029	128.113
FC1(C)CO1	874	76.0704	C3H5FO	2-fluoro-2-methyloxirane	10	5	InChI=1S/C3H5FO/c1-3(4)2-5-3/h2H2,1H3	InChIKey=VXRITABYMRHGKZ-UHFFFAOYSA-N	19.86	Pred	-91.33	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-248.333	-247.85	-223.229	-197.661	-171.533	-145.071	-118.429	-91.708	-64.96	-38.246	-11.583	15.005	41.518	67.938
FC1C(C)O1	875	76.0704	C3H5FO	2-fluoro-3-methyloxirane	10	5	InChI=1S/C3H5FO/c1-2-3(4)5-2/h2-3H,1H3	InChIKey=JLAHXQDOYAFIGZ-UHFFFAOYSA-N	26.22	Pred	-103.54	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-232.2	-231.714	-206.68	-180.665	-154.053	-127.093	-99.936	-72.691	-45.416	-18.166	9.032	36.162	63.219	90.186
OC(C1)(C1F)	876	76.0704	C3H5FO	2-fluorocyclopropan-1-ol	10	5	InChI=1S/C3H5FO/c4-2-1-3(2)5/h2-3,5H,1H2	InChIKey=CBGXWWCWFQGXAX-UHFFFAOYSA-N	81.48	Pred	-70.28	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-241.076	-240.583	-215.262	-189.007	-162.196	-135.061	-107.757	-80.369	-52.964	-25.588	1.729	28.977	56.144	83.224
FC1OCC1	877	76.0704	C3H5FO	2-fluorooxetane	10	5	InChI=1S/C3H5FO/c4-3-1-2-5-3/h3H,1-2H2	InChIKey=BJNYOCHWLQCDHC-UHFFFAOYSA-N	36.32	Pred	-100.23	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-267.501	-266.992	-240.808	-213.495	-185.51	-157.132	-128.538	-99.834	-71.096	-42.368	-13.687	14.928	43.466	71.924
OC(C(F)=C)	878	76.0704	C3H5FO	2-fluoroprop-2-en-1-ol	10	5	InChI=1S/C3H5FO/c1-3(4)2-5/h5H,1-2H2	InChIKey=XEIHLEMBJXRLEI-UHFFFAOYSA-N	83.84	Pred	-84.3	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-288.407	-287.957	-264.709	-240.62	-216.019	-191.112	-166.037	-140.885	-115.711	-90.561	-65.466	-40.442	-15.49	9.364
C(=O)C(F)(C)	879	76.0704	C3H5FO	2-fluoropropanal	10	5	InChI=1S/C3H5FO/c1-3(4)2-5/h2-3H,1H3	InChIKey=HFURQLWNYUCPHT-UHFFFAOYSA-N	46.79	Pred	-104.17	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-322.725	-322.255	-298.054	-272.934	-247.249	-221.219	-194.995	-168.685	-142.344	-116.025	-89.756	-63.556	-37.435	-11.396
FC1COC1	880	76.0704	C3H5FO	3-fluorooxetane	10	5	InChI=1S/C3H5FO/c4-3-1-5-2-3/h3H,1-2H2	InChIKey=ZYHRCFBHAKRMMN-UHFFFAOYSA-N	36.32	Pred	-100.23	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-236.029	-235.522	-209.452	-182.255	-154.395	-126.133	-97.653	-69.067	-40.446	-11.836	16.732	45.224	73.65	101.984
OC(C=CF)	881	76.0704	C3H5FO	3-fluoroprop-2-en-1-ol	10	5	InChI=1S/C3H5FO/c4-2-1-3-5/h1-2,5H,3H2	InChIKey=KBARENTZGIWYMD-UHFFFAOYSA-N	99.79	Pred	-74.33	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-281.524	-281.071	-257.955	-233.972	-209.451	-184.601	-159.577	-134.459	-109.322	-84.204	-59.135	-34.134	-9.208	15.628
C(=O)C(CF)	882	76.0704	C3H5FO	3-fluoropropanal	10	5	InChI=1S/C3H5FO/c4-2-1-3-5/h3H,1-2H2	InChIKey=XQNMZKNFKRXLAD-UHFFFAOYSA-N	62.27	Pred	-92.15	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-312.891	-312.425	-288.357	-263.283	-237.586	-211.506	-185.209	-158.803	-132.352	-105.911	-79.52	-53.19	-26.931	-0.757
CPCC	883	76.0788	C3H9P	ethyl(methyl)phosphane	13	4	InChI=1S/C3H9P/c1-3-4-2/h4H,3H2,1-2H3	InChIKey=BXDCELKJGGVUHD-UHFFFAOYSA-N	37.49	Pred	-113.18	Pred	N		3	9	0	0	0	0	0	0	0	0	0	1	0	0	0	-12.711	-12.08	20.703	55.223	90.797	127.007	163.579	200.343	237.18	274.004	311.844	353.721	395.715	437.38
CC(P)C	884	76.0788	C3H9P	isopropylphosphane	13	4	InChI=1S/C3H9P/c1-3(2)4/h3H,4H2,1-2H3	InChIKey=HHDLJTLPOGOXLR-UHFFFAOYSA-N	44.19	Pred	-110.54	Pred	N		3	9	0	0	0	0	0	0	0	0	0	1	0	0	0	5.212	5.86	39.491	74.875	111.315	148.402	185.852	223.495	261.212	298.915	337.636	380.39	423.26	465.792
CCCP	885	76.0788	C3H9P	propylphosphane	13	4	InChI=1S/C3H9P/c1-2-3-4/h2-4H2,1H3	InChIKey=NNOBHPBYUHDMQF-UHFFFAOYSA-N	59.73	Pred	-98.5	Pred	N		3	9	0	0	0	0	0	0	0	0	0	1	0	0	0	-3.156	-2.522	30.559	65.461	101.472	138.154	175.229	212.506	249.874	287.226	325.607	368.029	410.562	452.776
CP(C)C	886	76.0788	C3H9P	trimethylphosphane	13	4	InChI=1S/C3H9P/c1-4(2)3/h1-3H3	InChIKey=YWWDBCBWQNCYNR-UHFFFAOYSA-N	37.5	Exp	-85	Exp	N		3	9	0	0	0	0	0	0	0	0	0	1	0	0	0	-0.455	0.188	33.579	68.584	104.554	141.106	177.99	215.044	252.147	289.239	327.332	369.464	411.705	453.611
FC1=CS1	887	76.0884	C2HFS	2-fluorothiirene	5	4	InChI=1S/C2HFS/c3-2-1-4-2/h1H	InChIKey=WTEXSKOZKYYMKU-UHFFFAOYSA-N	55.31	Pred	-64.36	Pred	N		2	1	0	0	0	0	1	0	0	0	0	0	1	0	0	96.287	96.149	89.623	84.019	78.912	74.15	69.658	66.459	68.312	70.201	72.116	74.054	76.015	77.998
OC(OC)C	888	76.095	C3H8O2	1-methoxyethan-1-ol	13	5	InChI=1S/C3H8O2/c1-3(4)5-2/h3-4H,1-2H3	InChIKey=GEGLCBTXYBXOJA-UHFFFAOYSA-N	92.7	Pred	-70.54	Pred	N		3	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-304.036	-303.242	-262.652	-220.721	-178.009	-134.861	-91.504	-48.081	-4.692	38.604	81.767	124.773	167.607	210.255
OCCOC	889	76.095	C3H8O2	2-methoxyethan-1-ol	13	5	InChI=1S/C3H8O2/c1-5-3-2-4/h4H,2-3H2,1H3	InChIKey=XNWFRZJHXBZDAG-UHFFFAOYSA-N	124.1	Exp	-85.1	Exp	Y	(de Lacy Costello et al. 2014)	3	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-271.872	-271.107	-231.671	-190.835	-149.173	-107.046	-64.688	-22.242	20.176	62.512	104.714	146.765	188.647	230.352
COCOC	890	76.095	C3H8O2	dimethoxymethane	13	5	InChI=1S/C3H8O2/c1-4-3-5-2/h3H2,1-2H3	InChIKey=NKDDWNXOKDWJAK-UHFFFAOYSA-N	42	Exp	-104.8	Exp	Y	(de Lacy Costello et al. 2014)	3	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-226.93	-226.117	-184.331	-141.097	-97.004	-52.423	-7.6	37.312	82.207	127.016	171.702	216.228	260.595	304.78
OCOCC	891	76.095	C3H8O2	ethoxymethanol	13	5	InChI=1S/C3H8O2/c1-2-5-3-4/h4H,2-3H2,1H3	InChIKey=RRLWYLINGKISHN-UHFFFAOYSA-N	114.82	Pred	-56.58	Pred	N		3	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-295.459	-294.662	-253.855	-211.621	-168.552	-125.014	-81.246	-37.392	6.446	50.193	93.808	137.275	180.573	223.698
OCC(O)(C)	892	76.095	C3H8O2	propane-1,2-diol	13	5	InChI=1S/C3H8O2/c1-3(5)2-4/h3-5H,2H2,1H3	InChIKey=DNIAPMSPPWPWGF-UHFFFAOYSA-N	187.6	Exp	-60	Exp	Y	(Wishart et al. 2013, de Lacy Costello et al. 2014, ExPaSy 2015)	3	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-301.494	-300.633	-256.699	-211.448	-165.426	-118.972	-72.315	-25.592	21.098	67.687	114.149	160.446	206.581	252.528
OCCC(O)	893	76.095	C3H8O2	propane-1,3-diol	13	5	InChI=1S/C3H8O2/c4-2-1-3-5/h4-5H,1-3H2	InChIKey=YPFDHNVEDLHUCE-UHFFFAOYSA-N	214.4	Exp	-26.7	Exp	Y	(Cameron et al. 1998)	3	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-266.159	-265.275	-220.197	-173.733	-126.453	-78.715	-30.754	17.293	65.312	113.25	161.06	208.709	256.2	303.512
C=C(C#C)C#C	894	76.098	C6H4	3-methylenepenta-1,4-diyne	10	6	InChI=1S/C6H4/c1-4-6(3)5-2/h1-2H,3H2	InChIKey=AGMZTYZEIYCOOL-UHFFFAOYSA-N	80.36	Pred	-52.15	Pred	N		6	4	0	0	0	0	0	0	0	0	0	0	0	0	0	481.971	481.947	481.136	480.719	480.602	480.748	481.101	481.61	482.254	482.996	483.807	484.681	485.604	486.567
C12=CC=C1C=C2	895	76.098	C6H4	bicyclo[2.2.0]hexa-1,3,5-triene	10	6	InChI=1S/C6H4/c1-2-6-4-3-5(1)6/h1-4H	InChIKey=YHCJOCYHUDCVQI-UHFFFAOYSA-N	99.58	Pred	-49.81	Pred	N		6	4	0	0	0	0	0	0	0	0	0	0	0	0	0	617.606	617.644	619.787	622.623	625.93	629.569	633.444	637.493	641.664	645.93	650.256	654.634	659.05	663.494
C=CC#CC#C	896	76.098	C6H4	hexa-1-en-3,5-diyne	10	6	InChI=1S/C6H4/c1-3-5-6-4-2/h1,4H,2H2	InChIKey=YGUXSTHFRZRBLP-UHFFFAOYSA-N	96.17	Pred	-10.99	Pred	N		6	4	0	0	0	0	0	0	0	0	0	0	0	0	0	470.37	470.34	469.085	468.258	467.789	467.609	467.657	467.889	468.269	468.755	469.321	469.962	470.655	471.391
C#CC=CC#C	897	76.098	C6H4	hexa-3-en-1,5-diyne	10	6	InChI=1S/C6H4/c1-3-5-6-4-2/h1-2,5-6H	InChIKey=KIWAUQFHKHLABA-UHFFFAOYSA-N	96.4	Pred	-42.15	Pred	N		6	4	0	0	0	0	0	0	0	0	0	0	0	0	0	475.258	475.243	474.571	474.329	474.418	474.787	475.377	476.144	477.043	478.049	479.133	480.282	481.477	482.721
ONCNC	898	76.099	C2H8N2O	1-(hydroxyamino)-N-methylmethanamine	13	5	InChI=1S/C2H8N2O/c1-3-2-4-5/h3-5H,2H2,1H3	InChIKey=MGSRMGVTRKOCSZ-UHFFFAOYSA-N	169.28	Pred	-4.77	Pred	N		2	8	0	0	0	0	0	0	0	2	1	0	0	0	0	85.511	86.486	136.302	187.685	239.964	292.733	345.726	398.769	451.763	504.626	557.321	609.824	662.118	714.197
CC(O)NN	900	76.099	C2H8N2O	1-hydrazineylethan-1-ol	13	5	InChI=1S/C2H8N2O/c1-2(5)4-3/h2,4-5H,3H2,1H3	InChIKey=VTIRNZBEJBPYCV-UHFFFAOYSA-N	150.24	Pred	-2.53	Pred	N		2	8	0	0	0	0	0	0	0	2	1	0	0	0	0	-19.606	-18.616	32.004	84.118	137.088	190.509	244.139	297.806	351.417	404.901	458.203	511.316	564.214	616.9
NOCCN	901	76.099	C2H8N2O	2-(aminooxy)ethan-1-amine	13	5	InChI=1S/C2H8N2O/c3-1-2-5-4/h1-4H2	InChIKey=MECRKILGNPUEFQ-UHFFFAOYSA-N	127.78	Pred	-5.58	Pred	N		2	8	0	0	0	0	0	0	0	2	1	0	0	0	0	87.223	88.176	136.859	187.077	238.184	289.77	341.576	393.444	445.257	496.952	548.478	599.817	650.947	701.854
ONCCN	902	76.099	C2H8N2O	2-(hydroxyamino)ethan-1-amine	13	5	InChI=1S/C2H8N2O/c3-1-2-4-5/h4-5H,1-3H2	InChIKey=JVKAWJASTRPFQY-UHFFFAOYSA-N	185.63	Pred	15.3	Pred	N		2	8	0	0	0	0	0	0	0	2	1	0	0	0	0	67.567	68.526	117.509	168.023	219.416	271.288	323.382	375.525	427.619	479.591	531.391	582.999	634.403	685.595
N=CCO	903	59.068	C2H5NO	2-iminoethan-1-ol	9	4	InChI=1S/C2H5NO/c3-1-2-4/h1,3-4H,2H2	InChIKey=IPKVMFWHPAULEL-UHFFFAOYSA-N	174.06	Pred	19.73	Pred	N		2	5	0	0	0	0	0	0	0	1	1	0	0	0	0	-27.34	-26.852	-1.816	24.137	50.628	77.438	104.414	131.45	158.493	185.502	212.437	239.29	266.053	292.715
NNCCO	904	76.099	C2H8N2O	2-hydrazineylethan-1-ol	13	5	InChI=1S/C2H8N2O/c3-4-1-2-5/h4-5H,1-3H2	InChIKey=GBHCABUWWQUMAJ-UHFFFAOYSA-N	219	Exp	-70	Exp	N		2	8	0	0	0	0	0	0	0	2	1	0	0	0	0	15.634	16.613	66.809	118.591	171.287	224.487	277.925	331.417	384.877	438.212	491.375	544.359	597.135	649.696
O=CCS	905	76.113	C2H4OS	2-mercaptoacetaldehyde	8	4	InChI=1S/C2H4OS/c3-1-2-4/h1,4H,2H2	InChIKey=FLJWVVUJGVNXMZ-UHFFFAOYSA-N	119.9	Pred	-63.03	Pred	N		2	4	0	0	0	0	0	0	0	0	1	0	1	0	0	-98.974	-98.758	-87.373	-74.557	-60.961	-46.893	-32.511	-16.853	3.815	24.438	45.004	65.51	85.934	106.295
CC(O)=S	907	76.113	C2H4OS	ethanethioic O-acid	8	4	InChI=1S/C2H4OS/c1-2(3)4/h1H3,(H,3,4)	InChIKey=DUYAAUVXQSMXQP-UHFFFAOYSA-N	93	Exp	-20	Exp	Y	(de Lacy Costello et al. 2014)	2	4	0	0	0	0	0	0	0	0	1	0	1	0	0	-148.968	-148.781	-138.837	-127.457	-115.295	-102.651	-89.697	-75.462	-56.211	-37.003	-17.851	1.243	20.262	39.209
O=CSC	908	76.113	C2H4OS	S-methyl methanethioate	8	4	InChI=1S/C2H4OS/c1-4-2-3/h2H,1H3	InChIKey=LFJRGYNYRORDDM-UHFFFAOYSA-N	105.78	Pred	-68.18	Pred	N		2	4	0	0	0	0	0	0	0	0	1	0	1	0	0	-96.872	-96.66	-85.414	-72.787	-59.419	-45.595	-31.472	-16.079	4.312	24.663	44.957	65.177	85.321	105.397
O=S1CC1	909	76.113	C2H4OS	thiirane 1-oxide	8	4	InChI=1S/C2H4OS/c3-4-1-2-4/h1-2H2	InChIKey=PCYCVCFVEKMHGA-UHFFFAOYSA-N	137.01	Pred	-34.41	Pred	N		2	4	0	0	0	0	0	0	0	0	1	0	1	0	0	20.421	20.673	33.888	48.621	64.162	80.19	96.53	114.154	136.789	159.387	181.928	204.399	226.805	249.135
OSC=C	910	76.113	C2H4OS	vinylsulfanol	8	4	InChI=1S/C2H4OS/c1-2-4-3/h2-3H,1H2	InChIKey=SLAWTOLLPNIOGD-UHFFFAOYSA-N	148.73	Pred	-47.11	Pred	N		2	4	0	0	0	0	0	0	0	0	1	0	1	0	0	-11.201	-10.979	0.69	13.691	27.403	41.556	55.995	71.696	92.398	113.055	133.648	154.183	174.633	195.018
C(C)(C)(CF)	911	76.1144	C4H9F	1-fluoro-2-methylpropane	14	5	InChI=1S/C4H9F/c1-4(2)3-5/h4H,3H2,1-2H3	InChIKey=WGCJTTUVWKJDAX-UHFFFAOYSA-N	5.89	Pred	-131.48	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-208.978	-208.223	-169.38	-128.845	-87.26	-45.042	-2.466	40.288	83.101	125.885	168.581	211.162	253.612	295.906
C(CCCF)	912	76.1144	C4H9F	1-fluorobutane	14	5	InChI=1S/C4H9F/c1-2-3-4-5/h2-4H2,1H3	InChIKey=FCBJLBCGHCTPAQ-UHFFFAOYSA-N	32.5	Exp	-134	Exp	N		4	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-212.204	-211.469	-173.633	-134.043	-93.361	-52.007	-10.282	31.643	73.639	115.609	157.502	199.289	240.945	282.449
C(F)(C)(C)(C)	913	76.1144	C4H9F	2-fluoro-2-methylpropane	14	5	InChI=1S/C4H9F/c1-4(2,3)5/h1-3H3	InChIKey=GSMZLBOYBDRGBN-UHFFFAOYSA-N	-5.02	Pred	-125.95	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-247.531	-246.718	-205.038	-161.815	-117.65	-72.919	-27.885	17.299	62.513	107.683	152.75	197.694	242.497	287.136
C(CC(F)C)	914	76.1144	C4H9F	2-fluorobutane	14	5	InChI=1S/C4H9F/c1-3-4(2)5/h4H,3H2,1-2H3	InChIKey=IXHWZHXLJJPXIS-UHFFFAOYSA-N	5.89	Pred	-131.48	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-231.478	-230.723	-191.881	-151.355	-109.783	-67.577	-25.017	17.72	60.509	103.267	145.946	188.504	230.931	273.208
NC(N)=S	915	76.117	CH4N2S	thiourea	8	4	InChI=1S/CH4N2S/c2-1(3)4/h(H4,2,3,4)	InChIKey=UMGDCJDMYOKAJW-UHFFFAOYSA-N	216.92	Pred	182	Exp	Y	(DNP 2017)	1	4	0	0	0	0	0	0	0	2	0	0	1	0	0	81.735	82.132	102.519	124.344	146.911	169.92	193.188	217.683	247.137	276.514	305.783	334.944	363.984	392.913
S=C=S	916	76.131	CS2	carbon disulfide	3	3	InChI=1S/CS2/c2-1-3	InChIKey=QGJOPFRUJISHPQ-UHFFFAOYSA-N	46	Exp	-111.5	Exp	Y	(Papaleo et al. 2013)	1	0	0	0	0	0	0	0	0	0	0	0	2	0	0	67.687	67.349	50.79	35.796	21.58	7.889	-5.407	-16.224	-17.014	-17.803	-18.597	-19.378	-20.157	-20.92
CSCC	917	76.157	C3H8S	ethyl(methyl)sulfane	12	4	InChI=1S/C3H8S/c1-3-4-2/h3H2,1-2H3	InChIKey=WXEHBUMAEPOYKP-UHFFFAOYSA-N	66.7	Exp	-105.9	Exp	N		3	8	0	0	0	0	0	0	0	0	0	0	1	0	0	48.959	49.691	87.294	127.015	167.941	209.598	251.707	295.173	343.659	392.09	440.426	488.636	536.719	584.662
SCCC	918	76.157	C3H8S	propane-1-thiol	12	4	InChI=1S/C3H8S/c1-2-3-4/h4H,2-3H2,1H3	InChIKey=SUVIGLJNEAMWEG-UHFFFAOYSA-N	67.8	Exp	-113.3	Exp	Y	(Irwin et al. 2012, DNP 2017)	3	8	0	0	0	0	0	0	0	0	0	0	1	0	0	1.777	2.243	26.827	53.605	81.64	110.446	139.721	170.366	206.044	241.679	277.22	312.642	347.937	383.097
SC(C)C	919	76.157	C3H8S	propane-2-thiol	12	4	InChI=1S/C3H8S/c1-3(2)4/h3-4H,1-2H3	InChIKey=KJRCEJOSASVSRA-UHFFFAOYSA-N	52.5	Exp	-130.5	Exp	Y	(Irwin et al. 2012)	3	8	0	0	0	0	0	0	0	0	0	0	1	0	0	-2.813	-2.319	23.399	51.232	80.255	110.021	140.227	171.784	208.367	244.893	281.322	317.633	353.807	389.842
ClC1=CO1	922	76.479	C2HClO	2-chlorooxirene	5	4	InChI=1S/C2HClO/c3-2-1-4-2/h1H	InChIKey=KLOJQBBNGMONKX-UHFFFAOYSA-N	53.12	Pred	-75.78	Pred	N		2	1	0	0	0	1	0	0	0	0	1	0	0	0	0	219.979	219.99	220.588	221.231	221.909	222.626	223.374	224.144	224.933	225.748	226.576	227.413	228.266	229.126
CC=CCl	923	76.523	C3H5Cl	1-chloroprop-1-ene	9	4	InChI=1S/C3H5Cl/c1-2-3-4/h2-3H,1H3	InChIKey=OWXJKYNZGFSVRC-UHFFFAOYSA-N	37.4	Exp	-99	Exp	N		3	5	0	0	0	1	0	0	0	0	0	0	0	0	0	-25.117	-24.809	-8.782	8.101	25.543	43.34	61.353	79.498	97.705	115.933	134.15	152.33	170.473	188.568
CC(Cl)=C	924	76.523	C3H5Cl	2-chloroprop-1-ene	9	4	InChI=1S/C3H5Cl/c1-3(2)4/h1H2,2H3	InChIKey=PNLQPWWBHXMFCA-UHFFFAOYSA-N	22.6	Exp	-137.4	Exp	N		3	5	0	0	0	1	0	0	0	0	0	0	0	0	0	25.061	25.375	41.709	58.872	76.558	94.581	112.813	131.158	149.559	167.977	186.373	204.739	223.064	241.329
ClCC=C	925	76.523	C3H5Cl	3-chloroprop-1-ene	9	4	InChI=1S/C3H5Cl/c1-2-3-4/h2H,1,3H2	InChIKey=OSDWBNJEKMUWAV-UHFFFAOYSA-N	45.1	Exp	-134.5	Exp	N		3	5	0	0	0	1	0	0	0	0	0	0	0	0	0	40.681	40.972	56.297	72.518	89.314	106.477	123.859	141.377	158.958	176.562	194.154	211.719	229.238	246.709
ClC1CC1	926	76.523	C3H5Cl	chlorocyclopropane	9	4	InChI=1S/C3H5Cl/c4-3-1-2-3/h3H,1-2H2	InChIKey=VEZNCHDBSQWUHQ-UHFFFAOYSA-N	53.83	Pred	-91.98	Pred	N		3	5	0	0	0	1	0	0	0	0	0	0	0	0	0	77.843	78.191	96.113	115.013	134.512	154.39	174.487	194.712	215	235.304	255.593	275.854	296.07	316.226
B1=CC=CC=N1	928	76.893	C4H4BN	1,2-azaborinine	10	6	InChI=1S/C4H4BN/c1-2-4-6-5-3-1/h1-4H	InChIKey=KCQLSIKUOYWBAO-UHFFFAOYSA-N	87.72	Pred	-53.59	Pred	N		4	4	0	1	0	0	0	0	0	1	0	0	0	0	0	115.016	115.784	154.805	194.365	234.183	274.098	314.01	353.86	393.603	433.219	472.688	512.008	551.18	590.205
CNP=O	930	77.0228	CH4NOP	N-methyloxophosphanyl amide	8	4	InChI=1S/CH4NOP/c1-2-4-3/h1H3,(H,2,3)	InChIKey=SOJAZIICKSULOS-UHFFFAOYSA-N	105.5	Pred	-52.58	Pred	N		1	4	0	0	0	0	0	0	0	1	1	1	0	0	0	-250.131	-249.729	-229.171	-207.94	-186.503	-165.105	-143.888	-122.947	-102.33	-82.064	-61.087	-36.339	-11.725	12.332
FC(N1)=C1F	931	77.0338	C2HF2N	2,3-difluoro-1H-azirine	6	5	InChI=1S/C2HF2N/c3-1-2(4)5-1/h5H	InChIKey=RGNYKUQWBGAUSK-UHFFFAOYSA-N	51.91	Pred	-45.01	Pred	N		2	1	0	0	0	0	2	0	0	1	0	0	0	0	0	-100.315	-100.148	-91.596	-82.904	-74.144	-65.348	-56.545	-47.752	-38.977	-30.221	-21.493	-12.794	-4.113	4.54
O=[N+]([O-])OC	932	77.039	CH3NO3	methyl nitrate	8	5	InChI=1S/CH3NO3/c1-5-2(3)4/h1H3	InChIKey=LRMHVVPPGGOAJQ-UHFFFAOYSA-N	64.6	Exp	-82.5	Exp	Y	(Novak et al. 2007)	1	3	0	0	0	0	0	0	0	1	3	0	0	0	0	-31.762	-31.154	-0.433	30.906	62.546	94.321	126.116	157.868	189.54	221.108	252.56	283.89	315.099	346.177
FCC(N)=O	933	77.0584	C2H4FNO	2-fluoroacetamide	9	5	InChI=1S/C2H4FNO/c3-1-2(4)5/h1H2,(H2,4,5)	InChIKey=FVTWJXMFYOXOKK-UHFFFAOYSA-N	179.46	Pred	108	Exp	N		2	4	0	0	0	0	1	0	0	1	1	0	0	0	0	-333.837	-333.304	-306.203	-278.33	-250.005	-221.433	-192.739	-164.011	-135.295	-106.633	-78.049	-49.552	-21.149	7.153
FC1N(O)C1	934	77.0584	C2H4FNO	2-fluoroaziridin-1-ol	9	5	InChI=1S/C2H4FNO/c3-2-1-4(2)5/h2,5H,1H2	InChIKey=OKDUJGPYVREWHO-UHFFFAOYSA-N	183.42	Pred	-2.96	Pred	N		2	4	0	0	0	0	1	0	0	1	1	0	0	0	0	-65.359	-64.819	-37.066	-8.532	20.435	49.629	78.913	108.215	137.484	166.685	195.794	224.803	253.715	282.517
FC1NOC1	935	77.0584	C2H4FNO	3-fluoro-1,2-oxazetidine	9	5	InChI=1S/C2H4FNO/c3-2-1-5-4-2/h2,4H,1H2	InChIKey=LZDUOQKRVWMNGZ-UHFFFAOYSA-N	77.58	Pred	-41.31	Pred	N		2	4	0	0	0	0	1	0	0	1	1	0	0	0	0	-75.458	-74.895	-46.059	-16.232	14.154	44.846	75.684	106.569	137.445	168.273	199.017	229.673	260.235	290.692
FC1CNO1	936	77.0584	C2H4FNO	4-fluoro-1,2-oxazetidine	9	5	InChI=1S/C2H4FNO/c3-2-1-4-5-2/h2,4H,1H2	InChIKey=XBEKWUDNFXBVOO-UHFFFAOYSA-N	77.58	Pred	-41.31	Pred	N		2	4	0	0	0	0	1	0	0	1	1	0	0	0	0	-89.779	-89.215	-60.31	-30.407	0.066	30.851	61.786	92.771	123.754	154.685	185.539	216.307	246.974	277.545
FC(NO)=C	937	77.0584	C2H4FNO	N-(1-fluorovinyl)hydroxylamine	9	5	InChI=1S/C2H4FNO/c1-2(3)4-5/h4-5H,1H2	InChIKey=VJHXZPMNEAIMDT-UHFFFAOYSA-N	122.2	Pred	-52.41	Pred	N		2	4	0	0	0	0	1	0	0	1	1	0	0	0	0	-150.942	-150.425	-124.11	-97.093	-69.677	-42.048	-14.325	13.423	41.138	68.795	96.368	123.85	151.231	178.513
NOC(F)=C	938	77.0584	C2H4FNO	O-(1-fluorovinyl)hydroxylamine	9	5	InChI=1S/C2H4FNO/c1-2(3)5-4/h1,4H2	InChIKey=WOTXSVSNXOSKBO-UHFFFAOYSA-N	57.36	Pred	-75.33	Pred	N		2	4	0	0	0	0	1	0	0	1	1	0	0	0	0	-126.104	-125.587	-99.137	-71.909	-44.224	-16.284	11.783	39.89	67.985	96.027	124.002	151.889	179.68	207.377
NOC=CF	939	77.0584	C2H4FNO	O-(2-fluorovinyl)hydroxylamine	9	5	InChI=1S/C2H4FNO/c3-1-2-5-4/h1-2H,4H2	InChIKey=MOEVMBKVVYSKAC-UHFFFAOYSA-N	73.94	Pred	-65.17	Pred	N		2	4	0	0	0	0	1	0	0	1	1	0	0	0	0	-98.537	-98.005	-70.915	-43.059	-14.743	13.827	42.523	71.26	99.98	128.654	157.257	185.769	214.186	242.507
NCCP	940	77.0668	C2H8NP	2-phosphaneylethan-1-amine	12	4	InChI=1S/C2H8NP/c3-1-2-4/h1-4H2	InChIKey=LJASZMIARXGOCH-UHFFFAOYSA-N	100.6	Pred	-50.58	Pred	N		2	8	0	0	0	0	0	0	0	1	0	1	0	0	0	68.578	69.276	105.41	143.205	181.98	221.327	260.993	300.805	340.653	380.469	421.27	466.094	511.015	555.586
NP(C)C	941	77.0668	C2H8NP	dimethylphosphanamine	12	4	InChI=1S/C2H8NP/c1-4(2)3/h3H2,1-2H3	InChIKey=WTGIKPFXWZGKHW-UHFFFAOYSA-N	80.64	Pred	-65.27	Pred	N		2	8	0	0	0	0	0	0	0	1	0	1	0	0	0	26.616	27.308	62.889	99.911	137.767	176.1	214.677	253.36	292.051	330.686	370.3	413.923	457.635	500.992
N(P)(C)C	942	77.0668	C2H8NP	N,N-dimethylphosphanamine	12	4	InChI=1S/C2H8NP/c1-3(2)4/h4H2,1-2H3	InChIKey=KCXYZMFPZHYUFO-UHFFFAOYSA-N	59.01	Pred	-88.11	Pred	N		2	8	0	0	0	0	0	0	0	1	0	1	0	0	0	71.192	71.892	108.309	146.334	185.301	224.815	264.608	304.536	344.473	384.364	425.233	470.111	515.076	559.686
NOCCO	943	77.083	C2H7NO2	2-(aminooxy)ethan-1-ol	12	5	InChI=1S/C2H7NO2/c3-5-2-1-4/h4H,1-3H2	InChIKey=WWWTWPXKLJTKPM-UHFFFAOYSA-N	152.34	Pred	-9.63	Pred	N		2	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-146.849	-145.994	-102.452	-57.629	-12.077	33.859	79.961	126.096	172.17	218.126	263.931	309.56	355.009	400.258
C#C\C=C\C#N	944	77.086	C5H3N	pent-2-en-4-ynenitrile	9	6	InChI=1S/C5H3N/c1-2-3-4-5-6/h1,3-4H	InChIKey=ZXFTWPNQZKQCAL-UHFFFAOYSA-N	157.5	Pred	-20.93	Pred	N		5	3	0	0	0	0	0	0	0	1	0	0	0	0	0	359.948	359.977	361.669	363.688	365.958	368.434	371.069	373.83	376.682	379.608	382.582	385.593	388.634	391.702
C=CC#CC#N	945	77.086	C5H3N	pent-4-en-2-ynenitrile	9	6	InChI=1S/C5H3N/c1-2-3-4-5-6/h2H,1H2	InChIKey=BPOCYUQIEPMXJL-UHFFFAOYSA-N	157.29	Pred	10.23	Pred	N		5	3	0	0	0	0	0	0	0	1	0	0	0	0	0	362.488	362.515	364.196	366.215	368.5	371.003	373.676	376.484	379.391	382.375	385.411	388.489	391.6	394.734
CN=S=O	946	77.101	CH3NOS	(methylimino)-lambda4-sulfanone	7	4	InChI=1S/CH3NOS/c1-2-4-3/h1H3	InChIKey=BLQMATAQOCZTSN-UHFFFAOYSA-N	137.4	Pred	-44.6	Pred	N		1	3	0	0	0	0	0	0	0	1	1	0	1	0	0	70.871	71.158	86.098	102.37	119.334	136.705	154.329	173.184	197.007	220.761	244.428	268.01	291.496	314.9
C(=O)NS	947	77.101	CH3NOS	N-mercaptoformamide	7	4	InChI=1S/CH3NOS/c3-1-2-4/h1,4H,(H,2,3)	InChIKey=HLEXZWRJZDYQHW-UHFFFAOYSA-N	222.13	Pred	42.17	Pred	N		1	3	0	0	0	0	0	0	0	1	1	0	1	0	0	-72.086	-71.841	-59.081	-45.032	-30.325	-15.227	0.111	16.673	38.205	59.663	81.035	102.314	123.511	144.614
O=NSC	948	77.101	CH3NOS	S-methyl nitrothioite	7	4	InChI=1S/CH3NOS/c1-4-2-3/h1H3	InChIKey=SNTSCLGUSUAXSO-UHFFFAOYSA-N	52.09	Pred	-54.8	Pred	N		1	3	0	0	0	0	0	0	0	1	1	0	1	0	0	104.808	105.066	118.586	133.35	148.739	164.496	180.475	197.669	219.814	241.878	263.856	285.737	307.533	329.223
CN(C)C(F)	949	77.1024	C3H8FN	1-fluoro-N,N-dimethylmethanamine	13	5	InChI=1S/C3H8FN/c1-5(2)3-4/h3H2,1-2H3	InChIKey=SXFWINIWVYBVKW-UHFFFAOYSA-N	21.45	Pred	-108.83	Pred	N		3	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-129.485	-128.656	-86.222	-42.207	2.752	48.268	94.068	139.989	185.922	231.792	277.541	323.15	368.607	413.889
CNC(F)(C)	950	77.1024	C3H8FN	1-fluoro-N-methylethan-1-amine	13	5	InChI=1S/C3H8FN/c1-3(4)5-2/h3,5H,1-2H3	InChIKey=JTQUVPCHPFBBFO-UHFFFAOYSA-N	29.32	Pred	-103.94	Pred	N		3	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-153.498	-152.68	-110.613	-67.013	-22.498	22.554	67.879	113.317	158.766	204.147	249.405	294.525	339.494	384.284
NC(F)(CC)	951	77.1024	C3H8FN	1-fluoropropan-1-amine	13	5	InChI=1S/C3H8FN/c1-2-3(4)5/h3H,2,5H2,1H3	InChIKey=CTQXVXCKVOHUNQ-UHFFFAOYSA-N	49.81	Pred	-82.66	Pred	N		3	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-188.546	-187.72	-145.236	-101.226	-56.304	-10.857	34.872	80.714	126.565	172.35	218.026	263.555	308.937	354.142
NC(C)(CF)	952	77.1024	C3H8FN	1-fluoropropan-2-amine	13	5	InChI=1S/C3H8FN/c1-3(5)2-4/h3H,2,5H2,1H3	InChIKey=IRQOJWDMOUIHNR-UHFFFAOYSA-N	49.81	Pred	-82.66	Pred	N		3	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-153.022	-152.206	-110.45	-67.165	-22.957	21.79	66.813	111.96	157.116	202.213	247.19	292.029	336.717	381.235
CNC(CF)	953	77.1024	C3H8FN	2-fluoro-N-methylethan-1-amine	13	5	InChI=1S/C3H8FN/c1-5-3-2-4/h5H,2-3H2,1H3	InChIKey=PDSWHCYJSJFEKD-UHFFFAOYSA-N	45.16	Pred	-91.82	Pred	N		3	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-125.198	-124.386	-82.726	-39.438	4.846	49.708	94.876	140.186	185.521	230.797	275.972	321.003	365.887	410.602
NC(C(F)C)	954	77.1024	C3H8FN	2-fluoropropan-1-amine	13	5	InChI=1S/C3H8FN/c1-3(4)2-5/h3H,2,5H2,1H3	InChIKey=FCZZMLAMPPXMOZ-UHFFFAOYSA-N	49.81	Pred	-82.66	Pred	N		3	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-158.394	-157.576	-115.713	-72.313	-27.987	16.872	62.018	107.279	152.553	197.766	242.867	287.828	332.639	377.273
NC(F)(C)(C)	955	77.1024	C3H8FN	2-fluoropropan-2-amine	13	5	InChI=1S/C3H8FN/c1-3(2,4)5/h5H2,1-2H3	InChIKey=JFEYJZRSGNSKBR-UHFFFAOYSA-N	39.49	Pred	-76.96	Pred	N		3	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-197.811	-197	-155.381	-112.408	-68.631	-24.41	20.038	64.565	109.073	153.494	197.788	241.929	285.907	329.71
NC(CCF)	956	77.1024	C3H8FN	3-fluoropropan-1-amine	13	5	InChI=1S/C3H8FN/c4-2-1-3-5/h1-3,5H2	InChIKey=YTHVGJSPULXGNY-UHFFFAOYSA-N	65.22	Pred	-70.66	Pred	N		3	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-143.354	-142.548	-101.127	-58.102	-14.104	30.464	75.339	120.351	165.382	210.361	255.236	299.977	344.569	388.989
C(F)NC(C)	957	77.1024	C3H8FN	N-(fluoromethyl)ethanamine	13	5	InChI=1S/C3H8FN/c1-2-5-3-4/h5H,2-3H2,1H3	InChIKey=IHBPQXSQYBMLMN-UHFFFAOYSA-N	45.16	Pred	-91.82	Pred	N		3	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-149.93	-149.107	-106.892	-63.061	-18.25	27.135	72.819	118.637	164.475	210.257	255.931	301.466	346.847	392.067
NCSC	959	77.145	C2H7NS	(methylthio)methanamine	11	4	InChI=1S/C2H7NS/c1-4-2-3/h2-3H2,1H3	InChIKey=GIUSULMFLHCHML-UHFFFAOYSA-N	108.55	Pred	-46.74	Pred	N		2	7	0	0	0	0	0	0	0	1	0	0	1	0	0	63.918	64.449	91.891	121.281	151.733	182.822	214.276	247.02	284.744	322.375	359.871	397.23	434.438	471.481
CC=N	960	43.069	C2H5N	ethanimine	8	3	InChI=1S/C2H5N/c1-2-3/h2-3H,1H3	InChIKey=MPAYEWNVIPXRDP-UHFFFAOYSA-N	108.48	Pred	-53.23	Pred	N		2	5	0	0	0	0	0	0	0	1	0	0	0	0	0	88.559	88.892	106.388	124.865	143.965	163.459	183.187	203.055	222.991	242.942	262.877	282.775	302.634	322.426
SCCN	961	77.145	C2H7NS	2-aminoethane-1-thiol	11	4	InChI=1S/C2H7NS/c3-1-2-4/h4H,1-3H2	InChIKey=UFULAYFCSOUIOV-UHFFFAOYSA-N	122.61	Pred	98	Exp	Y	(Wishart et al. 2013)	2	7	0	0	0	0	0	0	0	1	0	0	1	0	0	63.715	64.268	92.882	123.53	155.297	187.731	220.556	254.694	293.821	332.865	371.786	410.569	449.201	487.678
CN(C)S	962	77.145	C2H7NS	N,N-dimethylthiohydroxylamine	11	4	InChI=1S/C2H7NS/c1-3(2)4/h4H,1-2H3	InChIKey=JKTHTZCPLANQBH-UHFFFAOYSA-N	82.43	Pred	-78.73	Pred	N		2	7	0	0	0	0	0	0	0	1	0	0	1	0	0	84.697	85.254	114.08	144.909	176.834	209.41	242.374	276.626	315.857	354.998	394.01	432.877	471.592	510.138
S(NC)C	963	77.145	C2H7NS	N,S-dimethylthiohydroxylamine	11	4	InChI=1S/C2H7NS/c1-3-4-2/h3H,1-2H3	InChIKey=QMOJLJDGQRKGLY-UHFFFAOYSA-N	89.74	Pred	-67.53	Pred	N		2	7	0	0	0	0	0	0	0	1	0	0	1	0	0	74.921	75.416	101.135	128.823	157.592	186.995	216.777	247.845	283.888	319.841	355.66	391.341	426.865	462.231
CCNS	964	77.145	C2H7NS	N-ethylthiohydroxylamine	11	4	InChI=1S/C2H7NS/c1-2-3-4/h3-4H,2H2,1H3	InChIKey=MEQDIPURSAWTJD-UHFFFAOYSA-N	104.22	Pred	-62.27	Pred	N		2	7	0	0	0	0	0	0	0	1	0	0	1	0	0	72.348	72.909	101.888	132.916	165.069	197.889	231.107	265.628	305.133	344.552	383.847	423.005	462.006	500.85
CCSN	965	77.145	C2H7NS	S-ethylthiohydroxylamine	11	4	InChI=1S/C2H7NS/c1-2-4-3/h2-3H2,1H3	InChIKey=WDSFCZDGCAXRDY-UHFFFAOYSA-N	108.55	Pred	-46.74	Pred	N		2	7	0	0	0	0	0	0	0	1	0	0	1	0	0	69.3	69.857	98.702	129.522	161.427	193.981	226.911	261.143	300.349	339.473	378.479	417.338	456.049	494.601
ClC1CN1	966	77.511	C2H4ClN	2-chloroaziridine	8	4	InChI=1S/C2H4ClN/c3-2-1-4-2/h2,4H,1H2	InChIKey=BSIAPOGXYMEOON-UHFFFAOYSA-N	94.11	Pred	-33.34	Pred	N		2	4	0	0	0	1	0	0	0	1	0	0	0	0	0	140.684	141.083	161.773	183.31	205.344	227.665	250.128	272.672	295.22	317.752	340.239	362.667	385.03	407.316
FB(F)CC	968	77.8688	C2H5BF2	ethyldifluoroborane	10	5	InChI=1S/C2H5BF2/c1-2-3(4)5/h2H2,1H3	InChIKey=LYUQNYXHNCJGBN-UHFFFAOYSA-N	-31.86	Pred	-151.66	Pred	N		2	5	0	1	0	0	2	0	0	0	0	0	0	0	0	-742.522	-742.076	-719.323	-695.681	-671.479	-646.936	-622.193	-597.351	-572.473	-547.595	-522.756	-497.969	-473.234	-448.571
B=C1N=CC=N1	971	77.881	C3H3BN2	2-boraneylidene-2H-imidazole	9	6	InChI=1S/C3H3BN2/c4-3-5-1-2-6-3/h1-2,4H	InChIKey=JXLKLLFKSHJJCZ-UHFFFAOYSA-N	103.37	Pred	-4.44	Pred	N		3	3	0	1	0	0	0	0	0	2	0	0	0	0	0	122.384	123.202	164.589	206.317	248.147	289.936	331.614	373.139	414.49	455.66	496.639	537.431	578.04	618.481
O=POC	974	78.0068	CH3O2P	methyl phosphenite	7	4	InChI=1S/CH3O2P/c1-3-4-2/h1H3	InChIKey=XKCQASMZNPBLKI-UHFFFAOYSA-N	85.4	Pred	-73.66	Pred	N		1	3	0	0	0	0	0	0	0	0	2	1	0	0	0	-475.777	-475.536	-462.935	-449.943	-436.906	-423.998	-411.325	-398.946	-386.901	-375.193	-362.755	-346.529	-330.413	-314.833
FC(O1)=C1F	976	78.0178	C2F2O	2,3-difluorooxirene	5	5	InChI=1S/C2F2O/c3-1-2(4)5-1	InChIKey=KBAXTKNCCJSNJP-UHFFFAOYSA-N	16.49	Pred	-94.58	Pred	N		2	0	0	0	0	0	2	0	0	0	1	0	0	0	0	-374.831	-374.787	-372.67	-370.674	-368.761	-366.891	-365.063	-363.256	-361.468	-359.683	-357.912	-356.147	-354.369	-352.602
PC(F)=C	977	78.0262	C2H4FP	(1-fluorovinyl)phosphane	8	4	InChI=1S/C2H4FP/c1-2(3)4/h1,4H2	InChIKey=NFOHCGLBELUSDA-UHFFFAOYSA-N	27.16	Pred	-121.21	Pred	N		2	4	0	0	0	0	1	0	0	0	0	1	0	0	0	-127.695	-127.476	-115.803	-103.287	-90.256	-76.898	-63.331	-49.644	-35.886	-22.099	-7.224	11.774	30.977	49.954
PC=CF	978	78.0262	C2H4FP	(2-fluorovinyl)phosphane	8	4	InChI=1S/C2H4FP/c3-1-2-4/h1-2H,4H2	InChIKey=LTLRGATXCZPCGI-UHFFFAOYSA-N	44.42	Pred	-110.85	Pred	N		2	4	0	0	0	0	1	0	0	0	0	1	0	0	0	-114.503	-114.277	-102.171	-89.162	-75.59	-61.662	-47.502	-33.205	-18.828	-4.407	11.096	30.728	50.573	70.19
FC1CP1	979	78.0262	C2H4FP	2-fluorophosphirane	8	4	InChI=1S/C2H4FP/c3-2-1-4-2/h2,4H,1H2	InChIKey=MEFCJVJULPGLAX-UHFFFAOYSA-N	15.54	Pred	-114.2	Pred	N		2	4	0	0	0	0	1	0	0	0	0	1	0	0	0	-41.194	-40.924	-26.698	-11.499	4.28	20.413	36.774	53.266	69.837	86.443	104.135	125.955	147.986	169.791
[O-][N+](=O)NO	980	78.027	H2N2O3	N-hydroxynitramide	7	5	InChI=1S/H2N2O3/c3-1-2(4)5/h1,3H	InChIKey=BUIMWOLDCCGZKZ-UHFFFAOYSA-N	567.08	Pred	243.93	Pred	N		0	2	0	0	0	0	0	0	0	2	3	0	0	0	0	20.954	21.592	53.955	86.806	119.861	152.958	186.017	218.976	251.816	284.526	317.089	349.509	381.788	413.928
[O-][N+](=O)ON	981	78.027	H2N2O3	O-nitrohydroxylamine	7	5	InChI=1S/H2N2O3/c1-5-2(3)4/h1H2	InChIKey=CTWJWSQXAFDUCV-UHFFFAOYSA-N	522.25	Pred	207.27	Pred	N		0	2	0	0	0	0	0	0	0	2	3	0	0	0	0	114.851	115.494	148.003	180.988	214.167	247.398	280.577	313.666	346.632	379.466	412.154	444.698	477.101	509.363
OC(=O)C(F)	982	78.0424	C2H3FO2	2-fluoroacetic acid	8	5	InChI=1S/C2H3FO2/c3-1-2(4)5/h1H2,(H,4,5)	InChIKey=QEWYKACRFQMRMB-UHFFFAOYSA-N	168	Exp	35.2	Exp	Y	(Murphy 2003)	2	3	0	0	0	0	1	0	0	0	2	0	0	0	0	-506.947	-506.55	-486.177	-465.279	-444.083	-422.72	-401.284	-379.835	-358.407	-337.02	-315.696	-294.438	-273.253	-252.149
NC(NF)=O	983	78.0464	CH3FN2O	1-fluorourea	8	5	InChI=1S/CH3FN2O/c2-4-1(3)5/h(H3,3,4,5)	InChIKey=HSZCIIHXQDBPOI-UHFFFAOYSA-N	158.18	Pred	21.13	Pred	N		1	3	0	0	0	0	1	0	0	2	1	0	0	0	0	-123.341	-122.756	-93.178	-62.999	-32.511	-1.885	28.775	59.403	89.96	120.423	150.781	181.015	211.136	241.135
OCCP	984	78.0508	C2H7OP	2-phosphaneylethan-1-ol	11	4	InChI=1S/C2H7OP/c3-1-2-4/h3H,1-2,4H2	InChIKey=CKFRJFUTYHQHCA-UHFFFAOYSA-N	126.31	Pred	-54.29	Pred	N		2	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-137.743	-137.195	-108.75	-78.903	-48.237	-17.091	14.322	45.849	77.416	108.941	141.477	178.046	214.736	251.112
O=P(C)C	985	78.0508	C2H7OP	dimethylphosphine oxide	11	4	InChI=1S/C2H7OP/c1-4(2)3/h4H,1-2H3	InChIKey=HGDIHUZVQPKSMO-UHFFFAOYSA-N	82.17	Pred	-88.27	Pred	N		2	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-260.989	-260.394	-229.642	-197.494	-164.526	-131.083	-97.37	-63.536	-29.667	4.179	39.028	77.928	116.942	155.648
CPOC	988	78.0508	C2H7OP	methoxy(methyl)phosphane	11	4	InChI=1S/C2H7OP/c1-3-4-2/h4H,1-2H3	InChIKey=YAWLOYUUBJPJFH-UHFFFAOYSA-N	38.51	Pred	-107.4	Pred	N		2	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-170.369	-169.796	-140.092	-109.043	-77.224	-44.955	-12.441	20.181	52.825	85.428	119.034	156.676	194.435	231.865
C(C1)(C1(F)F)	989	78.0618	C3H4F2	1,1-difluorocyclopropane	9	5	InChI=1S/C3H4F2/c4-3(5)1-2-3/h1-2H2	InChIKey=GPCDGGKVBPVZCT-UHFFFAOYSA-N	-12.27	Pred	-113.7	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-325.893	-325.502	-305.244	-284.16	-262.57	-240.667	-218.59	-196.41	-174.184	-151.949	-129.746	-107.573	-85.446	-63.367
C(C=C(F)F)	990	78.0618	C3H4F2	1,1-difluoroprop-1-ene	9	5	InChI=1S/C3H4F2/c1-2-3(4)5/h2H,1H3	InChIKey=YHLIEGBCOUQKHU-UHFFFAOYSA-N	-1.37	Pred	-140.96	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-381.232	-380.889	-363.249	-344.874	-326.024	-306.868	-287.525	-268.076	-248.58	-229.066	-209.578	-190.114	-170.692	-151.315
C(C1F)(C1F)	991	78.0618	C3H4F2	1,2-difluorocyclopropane	9	5	InChI=1S/C3H4F2/c4-2-1-3(2)5/h2-3H,1H2	InChIKey=KFGHUDYAMNUDEI-UHFFFAOYSA-N	-5.65	Pred	-125.83	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-284.499	-284.109	-263.997	-243.018	-221.508	-199.667	-177.635	-155.497	-133.307	-111.114	-88.94	-66.795	-44.699	-22.652
C(C(F)=CF)	992	78.0618	C3H4F2	1,2-difluoroprop-1-ene	9	5	InChI=1S/C3H4F2/c1-3(5)2-4/h2H,1H3	InChIKey=HJISFKJQGKPWFE-UHFFFAOYSA-N	-1.37	Pred	-140.96	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-355.194	-354.849	-337.128	-318.68	-299.76	-280.538	-261.139	-241.634	-222.084	-202.524	-182.986	-163.48	-144.02	-124.608
C(F)(C=CF)	993	78.0618	C3H4F2	1,3-difluoroprop-1-ene	9	5	InChI=1S/C3H4F2/c4-2-1-3-5/h1-2H,3H2	InChIKey=INPRTAFPJCUIBZ-UHFFFAOYSA-N	6.13	Pred	-131.79	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-325.118	-324.762	-306.241	-286.89	-266.994	-246.754	-226.31	-205.737	-185.104	-164.455	-143.815	-123.201	-102.63	-82.1
C(F)(C(F)=C)	994	78.0618	C3H4F2	2,3-difluoroprop-1-ene	9	5	InChI=1S/C3H4F2/c1-3(5)2-4/h1-2H2	InChIKey=SGGPUNTZIKXDMQ-UHFFFAOYSA-N	-11.99	Pred	-142.4	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-334.057	-333.699	-315.275	-296.054	-276.33	-256.277	-236.033	-215.677	-195.268	-174.853	-154.446	-134.076	-113.741	-93.463
C(F)(F)(C=C)	995	78.0618	C3H4F2	3,3-difluoroprop-1-ene	9	5	InChI=1S/C3H4F2/c1-2-3(4)5/h2-3H,1H2	InChIKey=BUMFHKJRHRUGNU-UHFFFAOYSA-N	-21.25	Pred	-145.62	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-354.429	-354.069	-335.545	-316.221	-296.395	-276.255	-255.918	-235.475	-214.973	-194.47	-173.977	-153.517	-133.097	-112.729
OCOCO	999	78.067	C2H6O3	oxydimethanol	11	5	InChI=1S/C2H6O3/c3-1-5-2-4/h3-4H,1-2H2	InChIKey=ARZLUCYKIWYSHR-UHFFFAOYSA-N	175.81	Pred	-14	Pred	N		2	6	0	0	0	0	0	0	0	0	3	0	0	0	0	-495.173	-494.397	-454.89	-414.357	-373.264	-331.889	-290.405	-248.919	-207.504	-166.201	-125.046	-84.04	-43.201	-2.538
C#CC(=O)C#C	1000	78.07	C5H2O	penta-1,4-diyn-3-one	8	6	InChI=1S/C5H2O/c1-3-5(6)4-2/h1-2H	InChIKey=HQQULPUXSRHOGE-UHFFFAOYSA-N	111.8	Pred	-15.78	Pred	N		5	2	0	0	0	0	0	0	0	0	1	0	0	0	0	318.144	318.057	313.655	309.312	305.053	300.91	296.875	292.941	289.099	285.339	281.644	278.015	274.441	270.911
O=CC#CC#C	1001	78.07	C5H2O	penta-2,4-diynal	8	6	InChI=1S/C5H2O/c1-2-3-4-5-6/h1,5H	InChIKey=MHIQSTHHVCANOT-UHFFFAOYSA-N	133.9	Pred	16.27	Pred	N		5	2	0	0	0	0	0	0	0	0	1	0	0	0	0	306.133	306.034	301.211	296.487	291.886	287.426	283.095	278.882	274.776	270.759	266.81	262.938	259.118	255.356
NOCON	1004	78.071	CH6N2O2	O,O'-methylenebis(hydroxylamine)	11	5	InChI=1S/CH6N2O2/c2-4-1-5-3/h1-3H2	InChIKey=QZCQVXPUVDYUER-UHFFFAOYSA-N	128.67	Pred	0.16	Pred	N		1	6	0	0	0	0	0	0	0	2	2	0	0	0	0	9.572	10.498	57.804	106.267	155.363	204.761	254.267	303.75	353.133	402.37	451.422	500.277	548.937	597.378
C=C(C#N)C#N	1005	78.074	C4H2N2	2-methylenemalononitrile	8	6	InChI=1S/C4H2N2/c1-4(2-5)3-6/h1H2	InChIKey=FCYVWWWTHPPJII-UHFFFAOYSA-N	199.32	Pred	-10.67	Pred	N		4	2	0	0	0	0	0	0	0	2	0	0	0	0	0	364.176	364.275	369.348	374.651	380.115	385.703	391.38	397.124	402.912	408.74	414.577	420.435	426.297	432.161
[C-]#[N+]C=CC#N	1006	78.074	C4H2N2	3-isocyanoacrylonitrile	8	6	InChI=1S/C4H2N2/c1-6-4-2-3-5/h2,4H	InChIKey=RNMDRXDKTVYDKM-UHFFFAOYSA-N	106.06	Pred	-62.52	Pred	N		4	2	0	0	0	0	0	0	0	2	0	0	0	0	0	404.509	404.584	408.502	412.628	416.911	421.307	425.792	430.336	434.923	439.539	444.163	448.801	453.441	458.077
N#C/C=C/C#N	1007	78.074	C4H2N2	but-2-enedinitrile	8	6	InChI=1S/C4H2N2/c5-3-1-2-4-6/h1-2H	InChIKey=KYPOHTVBFVELTG-UHFFFAOYSA-N	186	Exp	96.8	Exp	N		4	2	0	0	0	0	0	0	0	2	0	0	0	0	0	353.825	353.915	358.666	363.653	368.806	374.096	379.484	384.948	390.461	396.011	401.58	407.164	412.759	418.352
C(F)OC(C)	1008	78.0864	C3H7FO	(fluoromethoxy)ethane	12	5	InChI=1S/C3H7FO/c1-2-5-3-4/h2-3H2,1H3	InChIKey=OWOAQEYGZIZVRW-UHFFFAOYSA-N	23.24	Pred	-113.43	Pred	N		3	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-343.429	-342.741	-307.286	-270.466	-232.825	-194.699	-156.321	-117.832	-79.321	-40.868	-2.499	35.749	73.865	111.848
COC(F)(C)	1009	78.0864	C3H7FO	1-fluoro-1-methoxyethane	12	5	InChI=1S/C3H7FO/c1-3(4)5-2/h3H,1-2H3	InChIKey=GTUAUXZZLZAEMZ-UHFFFAOYSA-N	6.95	Pred	-125.69	Pred	N		3	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-360.539	-359.841	-323.936	-286.748	-248.787	-210.377	-171.74	-133.003	-94.267	-55.585	-17.005	21.457	59.781	97.964
COC(CF)	1010	78.0864	C3H7FO	1-fluoro-2-methoxyethane	12	5	InChI=1S/C3H7FO/c1-5-3-2-4/h2-3H2,1H3	InChIKey=FQVSGUBAZSXHFZ-UHFFFAOYSA-N	23.24	Pred	-113.43	Pred	N		3	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-307.747	-307.07	-272.235	-236.049	-199.045	-161.562	-123.82	-85.969	-48.1	-10.283	27.447	65.055	102.535	139.872
OC(F)(CC)	1011	78.0864	C3H7FO	1-fluoropropan-1-ol	12	5	InChI=1S/C3H7FO/c1-2-3(4)5/h3,5H,2H2,1H3	InChIKey=MPAGPTVGKNCYOW-UHFFFAOYSA-N	69.44	Pred	-88.15	Pred	N		3	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-397.929	-397.226	-361.362	-324.225	-286.328	-247.993	-209.437	-170.783	-132.126	-93.528	-55.031	-16.656	21.589	59.687
OC(C)(CF)	1012	78.0864	C3H7FO	1-fluoropropan-2-ol	12	5	InChI=1S/C3H7FO/c1-3(5)2-4/h3,5H,2H2,1H3	InChIKey=WPUWNCWLDZMYSC-UHFFFAOYSA-N	69.44	Pred	-88.15	Pred	N		3	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-362.852	-362.18	-327.687	-291.95	-255.466	-218.554	-181.414	-144.19	-106.96	-69.793	-32.728	4.219	41.029	77.697
OC(C(F)C)	1013	78.0864	C3H7FO	2-fluoropropan-1-ol	12	5	InChI=1S/C3H7FO/c1-3(4)2-5/h3,5H,2H2,1H3	InChIKey=WKXZJCKWUCBECD-UHFFFAOYSA-N	77.52	Pred	-85.79	Pred	N		3	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-365.92	-365.249	-330.836	-295.173	-258.756	-221.904	-184.83	-147.664	-110.493	-73.383	-36.374	0.518	37.269	73.883
OC(F)(C)(C)	1014	78.0864	C3H7FO	2-fluoropropan-2-ol	12	5	InChI=1S/C3H7FO/c1-3(2,4)5/h5H,1-2H3	InChIKey=AXUYQDCVKHKQOW-UHFFFAOYSA-N	47.39	Pred	-85.88	Pred	N		3	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-429.891	-429.199	-393.807	-357.278	-320.083	-282.511	-244.755	-206.939	-169.141	-131.416	-93.802	-56.32	-18.98	18.213
OC(CCF)	1015	78.0864	C3H7FO	3-fluoropropan-1-ol	12	5	InChI=1S/C3H7FO/c4-2-1-3-5/h5H,1-3H2	InChIKey=NLRJUIXKEMCEOH-UHFFFAOYSA-N	127.8	Exp	-73.96	Pred	N		3	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-350.267	-349.597	-315.286	-279.649	-243.216	-206.311	-169.161	-131.899	-94.627	-57.407	-20.287	16.727	53.61	90.35
NNC(F)(C)	1016	78.0904	C2H7FN2	(1-fluoroethyl)hydrazine	12	5	InChI=1S/C2H7FN2/c1-2(3)5-4/h2,5H,4H2,1H3	InChIKey=NRGMWHLTKILFOU-UHFFFAOYSA-N	71.94	Pred	-55.5	Pred	N		2	7	0	0	0	0	1	0	0	2	0	0	0	0	0	-76.893	-76.02	-31.371	14.674	61.536	108.85	156.373	203.964	251.52	298.978	346.286	393.44	440.412	487.206
NNC(CF)	1017	78.0904	C2H7FN2	(2-fluoroethyl)hydrazine	12	5	InChI=1S/C2H7FN2/c3-1-2-5-4/h5H,1-2,4H2	InChIKey=AZCCTQYOEYFRAK-UHFFFAOYSA-N	86.88	Pred	-43.64	Pred	N		2	7	0	0	0	0	1	0	0	2	0	0	0	0	0	-41.666	-40.79	4.026	50.352	97.578	145.304	193.287	241.359	289.426	337.408	385.26	432.957	480.491	527.846
CN(C(F))N	1018	78.0904	C2H7FN2	1-(fluoromethyl)-1-methylhydrazine	12	5	InChI=1S/C2H7FN2/c1-5(4)2-3/h2,4H2,1H3	InChIKey=RMWPLZXYBAWMRV-UHFFFAOYSA-N	64.51	Pred	-60.27	Pred	N		2	7	0	0	0	0	1	0	0	2	0	0	0	0	0	-38.856	-37.973	7.33	54.045	101.579	149.567	197.763	246.019	294.241	342.36	390.332	438.136	485.773	533.209
CNNC(F)	1019	78.0904	C2H7FN2	1-(fluoromethyl)-2-methylhydrazine	12	5	InChI=1S/C2H7FN2/c1-4-5-2-3/h4-5H,2H2,1H3	InChIKey=BVBQBBBBGDMPPG-UHFFFAOYSA-N	67.43	Pred	-64.62	Pred	N		2	7	0	0	0	0	1	0	0	2	0	0	0	0	0	-41.406	-40.529	4.309	50.635	97.835	145.518	193.434	241.427	289.395	337.271	384.998	432.573	479.971	527.184
FC1CS1	1020	78.1044	C2H3FS	2-fluorothiirane	7	4	InChI=1S/C2H3FS/c3-2-1-4-2/h2H,1H2	InChIKey=OCIWZFIZUIEPEL-UHFFFAOYSA-N	46.66	Pred	-75.65	Pred	N		2	3	0	0	0	0	1	0	0	0	0	0	1	0	0	-71.962	-71.847	-65.385	-57.519	-48.887	-39.763	-30.314	-19.554	-3.756	12.044	27.818	43.564	59.281	74.961
C#CCC1=CC1	1021	78.114	C6H6	1-(prop-2-yn-1-yl)cycloprop-1-ene	12	6	InChI=1S/C6H6/c1-2-3-6-4-5-6/h1,4H,3,5H2	InChIKey=GDDHUZRIXCSPTE-UHFFFAOYSA-N	92.67	Pred	-46.45	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	472.854	473.055	483.674	495.185	507.281	519.785	532.562	545.513	558.584	571.713	584.87	598.032	611.184	624.313
CC(C1)=C1C#C	1022	78.114	C6H6	1-ethynyl-2-methylcycloprop-1-ene	12	6	InChI=1S/C6H6/c1-3-6-4-5(6)2/h1H,4H2,2H3	InChIKey=HBNHNVNWDFKMTD-UHFFFAOYSA-N	90.58	Pred	-40.8	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	456.958	457.163	468.007	479.678	491.918	504.548	517.443	530.514	543.698	556.942	570.215	583.492	596.759	610.01
C#CC1=CC1C	1023	78.114	C6H6	1-ethynyl-3-methylcycloprop-1-ene	12	6	InChI=1S/C6H6/c1-3-6-4-5(6)2/h1,4-5H,2H3	InChIKey=FHVRARPJKLHAAS-UHFFFAOYSA-N	85.59	Pred	-50.64	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	466.841	467.045	477.76	489.308	501.419	513.921	526.689	539.625	552.669	565.777	578.907	592.043	605.169	618.266
C#CC1=CCC1	1024	78.114	C6H6	1-ethynylcyclobut-1-ene	12	6	InChI=1S/C6H6/c1-2-6-4-3-5-6/h1,4H,3,5H2	InChIKey=IOLBCXKHPWXHEC-UHFFFAOYSA-N	94.9	Pred	-47.56	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	420.965	421.201	433.859	447.511	461.816	476.559	491.593	506.821	522.169	537.585	553.028	568.479	583.923	599.356
C#CCC1C=C1	1025	78.114	C6H6	3-(prop-2-yn-1-yl)cycloprop-1-ene	12	6	InChI=1S/C6H6/c1-2-3-6-4-5-6/h1,4-6H,3H2	InChIKey=MNINKYKPVYHYIY-UHFFFAOYSA-N	87.7	Pred	-56.28	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	476.441	476.647	487.401	499.05	511.286	523.924	536.826	549.901	563.088	576.332	589.6	602.876	616.139	629.38
CC1=CC1C#C	1026	78.114	C6H6	3-ethynyl-1-methylcycloprop-1-ene	12	6	InChI=1S/C6H6/c1-3-6-4-5(6)2/h1,4,6H,2H3	InChIKey=WMJJXXYCRIREET-UHFFFAOYSA-N	85.59	Pred	-50.64	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	462.473	462.678	473.286	484.718	496.7	509.059	521.678	534.462	547.355	560.304	573.273	586.246	599.205	612.139
CC1(C#C)C=C1	1027	78.114	C6H6	3-ethynyl-3-methylcycloprop-1-ene	12	6	InChI=1S/C6H6/c1-3-6(2)4-5-6/h1,4-5H,2H3	InChIKey=UXUVHZNJGNNCBK-UHFFFAOYSA-N	74.65	Pred	-48.14	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	472.628	472.834	483.636	495.211	507.296	519.73	532.401	545.215	558.131	571.093	584.067	597.036	609.995	622.92
C#CC1C=CC1	1028	78.114	C6H6	3-ethynylcyclobut-1-ene	12	6	InChI=1S/C6H6/c1-2-6-4-3-5-6/h1,3-4,6H,5H2	InChIKey=OWLYIXSTMANMPO-UHFFFAOYSA-N	89.94	Pred	-57.39	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	431.086	431.325	443.922	457.521	471.764	486.436	501.398	516.552	531.823	547.159	562.522	577.891	593.252	608.597
C=C(C#C)C=C	1029	78.114	C6H6	3-methylenepent-1-en-4-yne	12	6	InChI=1S/C6H6/c1-4-6(3)5-2/h1,5H,2-3H2	InChIKey=MDCQHVMMIFCHAK-UHFFFAOYSA-N	69.74	Pred	-79.62	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	391.104	391.324	402.923	415.406	428.479	441.977	455.76	469.733	483.83	497.999	512.201	526.419	540.635	554.827
CC(C#C)C#C	1030	78.114	C6H6	3-methylpenta-1,4-diyne	12	6	InChI=1S/C6H6/c1-4-6(3)5-2/h1-2,6H,3H3	InChIKey=IIRXCFIWJAELDL-UHFFFAOYSA-N	74.01	Pred	-53.64	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	442.932	443.133	453.728	465.105	477.008	489.288	501.814	514.52	527.332	540.205	553.102	566.014	578.909	591.786
C1=CC=CC=C1	1031	78.114	C6H6	benzene	12	6	InChI=1S/C6H6/c1-2-4-6-5-3-1/h1-6H	InChIKey=UHOVQNZJYSORNB-UHFFFAOYSA-N	80	Exp	5.5	Exp	Y	(Pyysalo 1976)	6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	128.552	128.858	145.202	162.845	181.354	200.444	219.918	239.649	259.548	279.549	299.598	319.677	339.761	359.835
C12=CCC1=CC2	1032	78.114	C6H6	bicyclo[2.2.0]hexa-1,4-diene	12	6	InChI=1S/C6H6/c1-2-6-4-3-5(1)6/h1,4H,2-3H2	InChIKey=SKSKRZHVARBPHH-UHFFFAOYSA-N	96.42	Pred	-51.11	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	526.513	526.781	541.085	556.499	572.611	589.189	606.066	623.13	640.315	657.559	674.827	692.097	709.353	726.584
C1(C2)=C2C=CC1	1033	78.114	C6H6	bicyclo[3.1.0]hexa-1(5),2-diene	12	6	InChI=1S/C6H6/c1-2-5-4-6(5)3-1/h1-2H,3-4H2	InChIKey=NWFRTAWIKBCJRH-UHFFFAOYSA-N	96.42	Pred	-51.11	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	509.587	509.844	523.497	538.318	553.896	569.977	586.386	603.006	619.757	636.582	653.434	670.295	687.148	703.979
C12=CC1CC=C2	1034	78.114	C6H6	bicyclo[3.1.0]hexa-1(6),2-diene	12	6	InChI=1S/C6H6/c1-2-5-4-6(5)3-1/h1-2,4,6H,3H2	InChIKey=HDMKOUTVZJDEFA-UHFFFAOYSA-N	91.47	Pred	-60.94	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	462.97	463.237	477.201	492.293	508.109	524.398	540.996	557.793	574.713	591.7	608.717	625.735	642.75	659.732
C12=CCC=C1C2	1035	78.114	C6H6	bicyclo[3.1.0]hexa-1,4-diene	12	6	InChI=1S/C6H6/c1-2-5-4-6(5)3-1/h2-3H,1,4H2	InChIKey=GPQASBJYHGFLLL-UHFFFAOYSA-N	96.42	Pred	-51.11	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	469.29	469.564	484.053	499.687	516.066	532.931	550.117	567.511	585.035	602.628	620.252	637.892	655.512	673.117
C12=CC1C=CC2	1036	78.114	C6H6	bicyclo[3.1.0]hexa-2,5-diene	12	6	InChI=1S/C6H6/c1-2-5-4-6(5)3-1/h1-2,4-5H,3H2	InChIKey=KMVASLKCOJVRMD-UHFFFAOYSA-N	91.47	Pred	-60.94	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	460.911	461.175	475.117	490.176	505.953	522.201	538.753	555.506	572.379	589.322	606.284	623.257	640.22	657.154
C=C1C=CC=C1	1037	78.114	C6H6	fulvene	12	6	InChI=1S/C6H6/c1-6-4-2-3-5-6/h2-5H,1H2	InChIKey=PGTKVMVZBBZCKQ-UHFFFAOYSA-N	87.81	Pred	-73.91	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	247.319	247.587	261.847	277.263	293.44	310.123	327.142	344.382	361.77	379.235	396.744	414.267	431.79	449.289
C=C=CC#CC	1038	78.114	C6H6	hexa-1,2-dien-4-yne	12	6	InChI=1S/C6H6/c1-3-5-6-4-2/h5H,1H2,2H3	InChIKey=CIWKSGZHZBRQFA-UHFFFAOYSA-N	89.58	Pred	-33.14	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	379.401	379.583	389.211	399.605	410.536	421.848	433.423	445.173	457.044	468.983	480.942	492.912	504.879	516.823
C=CC=CC#C	1039	78.114	C6H6	hexa-1,3-dien-5-yne	12	6	InChI=1S/C6H6/c1-3-5-6-4-2/h1,4-6H,2H2	InChIKey=OGWJYLKDZYZYBA-UHFFFAOYSA-N	83.5	Exp	-81	Exp	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	382.304	382.524	394.134	406.658	419.802	433.389	447.277	461.37	475.598	489.901	504.247	518.606	532.963	547.308
CCC#CC#C	1040	78.114	C6H6	hexa-1,3-diyne	12	6	InChI=1S/C6H6/c1-3-5-6-4-2/h1H,4H2,2H3	InChIKey=AKOJBFZCIRFXBA-UHFFFAOYSA-N	97.97	Pred	-9.58	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	423.034	423.224	433.264	444.12	455.54	467.368	479.471	491.765	504.18	516.671	529.198	541.736	554.276	566.796
CC#CCC#C	1041	78.114	C6H6	hexa-1,4-diyne	12	6	InChI=1S/C6H6/c1-3-5-6-4-2/h1H,5H2,2H3	InChIKey=NJXXWBJAOFKNIR-UHFFFAOYSA-N	97.97	Pred	-9.58	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	418.424	418.561	426.065	434.363	443.216	452.46	461.974	471.679	481.5	491.389	501.314	511.249	521.173	531.087
C=CC#CC=C	1042	78.114	C6H6	hexa-1,5-dien-3-yne	12	6	InChI=1S/C6H6/c1-3-5-6-4-2/h3-4H,1-2H2	InChIKey=AUBDSFLQOBEOPX-UHFFFAOYSA-N	85	Exp	-88	Exp	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	378.383	378.602	390.254	402.789	415.942	429.533	443.42	457.513	471.743	486.052	500.396	514.759	529.12	543.471
C#CCCC#C	1043	78.114	C6H6	hexa-1,5-diyne	12	6	InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H,5-6H2	InChIKey=YFIBSNDOVCWPBL-UHFFFAOYSA-N	86	Exp	-6	Exp	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	440.129	440.345	451.664	463.828	476.573	489.715	503.133	516.735	530.457	544.25	558.074	571.908	585.735	599.546
CC#CC#CC	1044	78.114	C6H6	hexa-2,4-diyne	12	6	InChI=1S/C6H6/c1-3-5-6-4-2/h1-2H3	InChIKey=PCTCNWZFDASPLA-UHFFFAOYSA-N	129.5	Exp	67.8	Exp	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	408.684	408.893	419.864	431.58	443.836	456.484	469.4	482.505	495.735	509.029	522.366	535.712	549.048	562.381
C1=CC12CC=C2	1045	78.114	C6H6	spiro[2.3]hexa-1,4-diene	12	6	InChI=1S/C6H6/c1-2-6(3-1)4-5-6/h1-2,4-5H,3H2	InChIKey=MELXWTMTKVDHJS-UHFFFAOYSA-N	80.63	Pred	-58.41	Pred	N		6	6	0	0	0	0	0	0	0	0	0	0	0	0	0	471.204	471.455	484.683	498.928	513.82	529.136	544.725	560.496	576.369	592.302	608.245	624.198	640.126	656.032
O=S(C)C	1046	78.129	C2H6OS	(methylsulfinyl)methane	10	4	InChI=1S/C2H6OS/c1-4(2)3/h1-2H3	InChIKey=IAZDPXIOMUYVGZ-UHFFFAOYSA-N	189	Exp	18.55	Exp	Y	(Sun et al. 2012, DNP 2017)	2	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-67.572	-66.947	-34.862	-1.096	33.56	68.743	104.238	140.989	182.706	224.332	265.833	307.22	348.467	389.573
CSCO	1047	78.129	C2H6OS	(methylthio)methanol	10	4	InChI=1S/C2H6OS/c1-4-2-3/h3H,2H2,1H3	InChIKey=ZSSFPSNLAUYOFG-UHFFFAOYSA-N	133.92	Pred	-50.55	Pred	Y	(Bentley and Chasteen 2004)	2	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-133.987	-133.555	-111.099	-86.936	-61.853	-36.227	-10.276	16.947	49.145	81.258	113.261	145.139	176.887	208.503
SCCO	1049	78.129	C2H6OS	2-mercaptoethan-1-ol	10	4	InChI=1S/C2H6OS/c3-1-2-4/h3-4H,1-2H2	InChIKey=DGVVWUTYPXICAM-UHFFFAOYSA-N	158	Exp	-45.59	Pred	Y	(Gioacchini et al. 2008, Lemfack et al. 2014)	2	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-158.111	-157.653	-133.949	-108.475	-82.041	-55.034	-27.69	0.935	34.54	68.069	101.489	134.782	167.957	200.995
CCSO	1050	78.129	C2H6OS	ethylsulfanol	10	4	InChI=1S/C2H6OS/c1-2-4-3/h3H,2H2,1H3	InChIKey=HRKZEUPYFXLVQW-UHFFFAOYSA-N	150.38	Pred	-45.75	Pred	N		2	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-131.091	-130.656	-107.98	-83.561	-58.201	-32.276	-6.02	21.52	54.039	86.484	118.82	151.037	183.124	215.088
O(C)CS	1051	78.129	C2H6OS	methoxymethanethiol	10	4	InChI=1S/C2H6OS/c1-3-2-4/h4H,2H2,1H3	InChIKey=MJGXOSYVWHETDC-UHFFFAOYSA-N	84.08	Pred	-83.37	Pred	N		2	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-110.092	-109.634	-85.891	-60.371	-33.883	-6.814	20.598	49.294	82.97	116.566	150.056	183.426	216.668	249.771
C(Cl)#C(F)	1052	78.4704	C2ClF	1-chloro-2-fluoroethyne	4	4	InChI=1S/C2ClF/c3-1-2-4	InChIKey=OODNVUHMYJVFIQ-UHFFFAOYSA-N	28.18	Pred	-60.73	Pred	N		2	0	0	0	0	1	1	0	0	0	0	0	0	0	0	109.206	109.137	105.442	101.616	97.73	93.831	89.945	86.079	82.234	78.416	74.632	70.871	67.138	63.43
O=CCCl	1053	78.495	C2H3ClO	2-chloroacetaldehyde	7	4	InChI=1S/C2H3ClO/c3-1-2-4/h2H,1H2	InChIKey=QSKPIOLLBIHNAC-UHFFFAOYSA-N	85.5	Exp	-16.3	Exp	Y	(Ballschmiter 2003)	2	3	0	0	0	1	0	0	0	0	1	0	0	0	0	-156.293	-156.058	-144.028	-131.454	-118.55	-105.44	-92.213	-78.931	-65.626	-52.323	-39.041	-25.797	-12.582	0.579
ClC1CO1	1054	78.495	C2H3ClO	2-chlorooxirane	7	4	InChI=1S/C2H3ClO/c3-2-1-4-2/h2H,1H2	InChIKey=WBNCHVFLFSFIGK-UHFFFAOYSA-N	60.74	Pred	-82.31	Pred	N		2	3	0	0	0	1	0	0	0	0	1	0	0	0	0	-30.542	-30.267	-16.025	-1.17	14.038	29.457	44.998	60.596	76.213	91.828	107.422	122.973	138.491	153.966
CCCCl	1055	78.539	C3H7Cl	1-chloropropane	11	4	InChI=1S/C3H7Cl/c1-2-3-4/h2-3H2,1H3	InChIKey=SNMVRZFUUCLYTO-UHFFFAOYSA-N	46.5	Exp	-122.8	Exp	Y	(Ballschmiter 2003)	3	7	0	0	0	1	0	0	0	0	0	0	0	0	0	-51.703	-51.17	-23.622	5.227	34.893	65.051	95.492	126.078	156.714	187.34	217.914	248.402	278.796	309.079
CC(C)Cl	1056	78.539	C3H7Cl	2-chloropropane	11	4	InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3	InChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N	35.7	Exp	-117.2	Exp	Y	(Leejeerajumnean et al. 2001)	3	7	0	0	0	1	0	0	0	0	0	0	0	0	0	-61.014	-60.455	-31.717	-1.74	28.998	60.202	91.661	123.263	154.894	186.512	218.067	249.537	280.909	312.167
FC1(F)CN1	1061	79.0498	C2H3F2N	2,2-difluoroaziridine	8	5	InChI=1S/C2H3F2N/c3-2(4)1-5-2/h5H,1H2	InChIKey=SWJFIZXKPXCVAR-UHFFFAOYSA-N	31.61	Pred	-54.01	Pred	N		2	3	0	0	0	0	2	0	0	1	0	0	0	0	0	-191.086	-190.645	-167.908	-144.477	-120.646	-96.593	-72.437	-48.238	-24.039	0.126	24.235	48.281	72.261	96.173
FC1C(F)N1	1062	79.0498	C2H3F2N	2,3-difluoroaziridine	8	5	InChI=1S/C2H3F2N/c3-1-2(4)5-1/h1-2,5H	InChIKey=FZMLVMMSLVZAIG-UHFFFAOYSA-N	37.88	Pred	-66.25	Pred	N		2	3	0	0	0	0	2	0	0	1	0	0	0	0	0	-172.974	-172.531	-149.907	-126.543	-102.767	-78.753	-54.628	-30.46	-6.295	17.836	41.918	65.937	89.891	113.77
C(=O)C#CC#N	1063	79.058	C4HNO	4-oxobut-2-ynenitrile	7	6	InChI=1S/C4HNO/c5-3-1-2-4-6/h4H	InChIKey=RCMBMNRBKRCHBO-UHFFFAOYSA-N	191.16	Pred	23.56	Pred	N		4	1	0	0	0	0	0	0	0	1	1	0	0	0	0	266.812	266.773	264.803	262.833	260.902	259.034	257.24	255.504	253.835	252.219	250.65	249.12	247.636	246.18
[O-][N+](=O)S	1064	79.073	HNO2S	nitrothioic O,S-acid	5	4	InChI=1S/HNO2S/c2-1(3)4/h4H	InChIKey=WDZCJFZKULYAMW-UHFFFAOYSA-N	533.62	Pred	217.67	Pred	N		0	1	0	0	0	0	0	0	0	1	2	0	1	0	0	53.6	53.845	66.443	80.059	94.143	108.487	122.98	138.649	159.244	179.758	200.183	220.522	240.777	260.963
NCOC(F)	1065	79.0744	C2H6FNO	(fluoromethoxy)methanamine	11	5	InChI=1S/C2H6FNO/c3-1-5-2-4/h1-2,4H2	InChIKey=UBIZCIUOALDMOG-UHFFFAOYSA-N	66.2	Pred	-64.89	Pred	N		2	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-311.102	-310.368	-272.981	-234.376	-195.068	-155.369	-115.487	-75.553	-35.643	4.183	43.891	83.459	122.882	162.152
NCC(O)(F)	1066	79.0744	C2H6FNO	2-amino-1-fluoroethan-1-ol	11	5	InChI=1S/C2H6FNO/c3-2(5)1-4/h2,5H,1,4H2	InChIKey=SEBOCRWUPFXULD-UHFFFAOYSA-N	109.74	Pred	-40.39	Pred	N		2	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-337.409	-336.653	-297.986	-258.204	-217.784	-177.024	-136.107	-95.159	-54.252	-13.433	27.255	67.801	108.19	148.431
NC(F)C(O)	1067	79.0744	C2H6FNO	2-amino-2-fluoroethan-1-ol	11	5	InChI=1S/C2H6FNO/c3-2(4)1-5/h2,5H,1,4H2	InChIKey=CXRKEHAVWIBWGG-UHFFFAOYSA-N	117.34	Pred	-38.17	Pred	N		2	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-327.64	-326.874	-287.635	-247.269	-206.262	-164.916	-123.412	-81.884	-40.394	1.006	42.274	83.403	124.37	165.182
NC(F)OC	1068	79.0744	C2H6FNO	fluoro(methoxy)methanamine	11	5	InChI=1S/C2H6FNO/c1-5-2(3)4/h2H,4H2,1H3	InChIKey=RTBASICPEQCXPD-UHFFFAOYSA-N	50.81	Pred	-76.89	Pred	N		2	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-322.529	-321.783	-283.621	-244.342	-204.412	-164.134	-123.7	-83.228	-42.798	-2.459	37.757	77.828	117.744	157.498
FC(C)NO	1069	79.0744	C2H6FNO	N-(1-fluoroethyl)hydroxylamine	11	5	InChI=1S/C2H6FNO/c1-2(3)4-5/h2,4-5H,1H3	InChIKey=HVMMDWWKIJQLIH-UHFFFAOYSA-N	116.25	Pred	-53.79	Pred	N		2	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-234.712	-233.963	-195.66	-156.233	-116.16	-75.735	-35.152	5.461	46.036	86.523	126.876	167.094	207.152	247.059
FCN(O)C	1070	79.0744	C2H6FNO	N-(fluoromethyl)-N-methylhydroxylamine	11	5	InChI=1S/C2H6FNO/c1-4(5)2-3/h5H,2H2,1H3	InChIKey=LDVBSEKGFUZAGO-UHFFFAOYSA-N	181.8	Pred	-14.17	Pred	N		2	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-186.675	-185.921	-147.434	-107.814	-67.542	-26.926	13.844	54.65	95.411	136.073	176.611	217.001	257.234	297.303
FCNOC	1071	79.0744	C2H6FNO	N-(fluoromethyl)-O-methylhydroxylamine	11	5	InChI=1S/C2H6FNO/c1-5-4-2-3/h4H,2H2,1H3	InChIKey=MLQYCSAGGGURBR-UHFFFAOYSA-N	46.17	Pred	-86.04	Pred	N		2	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-175.471	-174.722	-136.373	-96.812	-56.543	-15.893	24.932	65.811	106.653	147.403	188.034	228.521	268.862	309.035
NOC(C)F	1072	79.0744	C2H6FNO	O-(1-fluoroethyl)hydroxylamine	11	5	InChI=1S/C2H6FNO/c1-2(3)5-4/h2H,4H2,1H3	InChIKey=UNMBUKGABOHPMS-UHFFFAOYSA-N	50.81	Pred	-76.89	Pred	N		2	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-229.573	-228.811	-189.95	-149.939	-109.27	-68.24	-27.045	14.189	55.391	96.502	137.491	178.333	219.025	259.557
NOCCF	1073	79.0744	C2H6FNO	O-(2-fluoroethyl)hydroxylamine	11	5	InChI=1S/C2H6FNO/c3-1-2-5-4/h1-2,4H2	InChIKey=RODRJIHHHOKCLH-UHFFFAOYSA-N	66.2	Pred	-64.89	Pred	N		2	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-176.817	-176.083	-138.463	-99.62	-60.067	-20.119	20.017	60.219	100.391	140.478	180.454	220.292	259.981	299.514
CNOCF	1074	79.0744	C2H6FNO	O-(fluoromethyl)-N-methylhydroxylamine	11	5	InChI=1S/C2H6FNO/c1-4-5-2-3/h4H,2H2,1H3	InChIKey=CBBKVQWDWHAEFZ-UHFFFAOYSA-N	46.17	Pred	-86.04	Pred	N		2	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-189.65	-188.902	-150.618	-111.103	-70.888	-30.281	10.508	51.347	92.157	132.875	173.471	213.926	254.234	294.376
N#CC\1(/C=C/1)C	1075	79.102	C5H5N	1-methylcycloprop-2-ene-1-carbonitrile	11	6	InChI=1S/C5H5N/c1-5(4-6)2-3-5/h2-3H,1H3	InChIKey=XYSZFWTYCDPXEQ-UHFFFAOYSA-N	137.89	Pred	-26.31	Pred	N		5	5	0	0	0	0	0	0	0	1	0	0	0	0	0	324.578	324.844	338.497	352.83	367.596	382.641	397.855	413.169	428.537	443.92	459.284	474.621	489.919	505.17
C#CCC1=CN1	1076	79.102	C5H5N	2-(prop-2-yn-1-yl)-1H-azirine	11	6	InChI=1S/C5H5N/c1-2-3-5-4-6-5/h1,4,6H,3H2	InChIKey=XFLARYIMNROLOM-UHFFFAOYSA-N	130.69	Pred	11.53	Pred	N		5	5	0	0	0	0	0	0	0	1	0	0	0	0	0	524.42	524.681	538.263	552.583	567.378	582.488	597.791	613.206	628.691	644.196	659.699	675.172	690.62	706.026
CC(N1)=C1C#C	1077	79.102	C5H5N	2-ethynyl-3-methyl-1H-azirine	11	6	InChI=1S/C5H5N/c1-3-5-4(2)6-5/h1,6H,2H3	InChIKey=MIOJTMGBACCWPG-UHFFFAOYSA-N	128.72	Pred	17.21	Pred	N		5	5	0	0	0	0	0	0	0	1	0	0	0	0	0	551.034	551.281	564.033	577.35	591.022	604.924	618.957	633.071	647.21	661.349	675.46	689.533	703.559	717.538
C=C1C=CC=N1	1078	79.102	C5H5N	2-methylene-2H-pyrrole	11	6	InChI=1S/C5H5N/c1-5-3-2-4-6-5/h2-4H,1H2	InChIKey=LVFHXTSDKGRPEJ-UHFFFAOYSA-N	103.3	Pred	-39.26	Pred	N		5	5	0	0	0	0	0	0	0	1	0	0	0	0	0	286.232	286.553	303.222	320.902	339.221	357.947	376.924	396.055	415.272	434.535	453.794	473.04	492.261	511.444
C=C(C=C)C#N	1079	79.102	C5H5N	2-methylenebut-3-enenitrile	11	6	InChI=1S/C5H5N/c1-3-5(2)4-6/h3H,1-2H2	InChIKey=LEKIODFWYFCUER-UHFFFAOYSA-N	133.44	Pred	-57.64	Pred	N		5	5	0	0	0	0	0	0	0	1	0	0	0	0	0	263.017	263.302	278.03	293.525	309.525	325.868	342.426	359.121	375.897	392.713	409.525	426.325	443.102	459.837
C1(N2)=C2C=CC1	1080	79.102	C5H5N	6-azabicyclo[3.1.0]hexa-1(5),2-diene	11	6	InChI=1S/C5H5N/c1-2-4-5(3-1)6-4/h1-2,6H,3H2	InChIKey=UNHZODWZWSWVPW-UHFFFAOYSA-N	134.2	Pred	6.8	Pred	N		5	5	0	0	0	0	0	0	0	1	0	0	0	0	0	620.419	620.732	637.049	654.366	672.306	690.64	709.22	727.937	746.737	765.567	784.395	803.197	821.966	840.697
N#CC12CC2C1	1081	79.102	C5H5N	bicyclo[1.1.0]butane-1-carbonitrile	11	6	InChI=1S/C5H5N/c6-3-5-1-4(5)2-5/h4H,1-2H2	InChIKey=BPPMXXJOMACYJD-UHFFFAOYSA-N	134.62	Pred	-15.15	Pred	N		5	5	0	0	0	0	0	0	0	1	0	0	0	0	0	349.182	349.482	365.049	381.467	398.407	415.684	433.164	450.76	468.421	486.102	503.778	521.429	539.045	556.613
CCC#CC#N	1082	79.102	C5H5N	pent-2-ynenitrile	11	6	InChI=1S/C5H5N/c1-2-3-4-5-6/h2H2,1H3	InChIKey=XZJKVEKIQIHCIZ-UHFFFAOYSA-N	158.92	Pred	11.58	Pred	N		5	5	0	0	0	0	0	0	0	1	0	0	0	0	0	290.549	290.8	303.887	317.701	331.999	346.64	361.493	376.49	391.561	406.68	421.803	436.918	452.009	467.065
CC#CCC#N	1083	79.102	C5H5N	pent-3-ynenitrile	11	6	InChI=1S/C5H5N/c1-2-3-4-5-6/h4H2,1H3	InChIKey=OWKRYNJWNLBLNR-UHFFFAOYSA-N	158.92	Pred	11.58	Pred	N		5	5	0	0	0	0	0	0	0	1	0	0	0	0	0	283.704	283.941	296.283	309.328	322.844	336.686	350.735	364.916	379.177	393.472	407.768	422.058	436.311	450.534
N#CCCC#C	1084	79.102	C5H5N	pent-4-ynenitrile	11	6	InChI=1S/C5H5N/c1-2-3-4-5-6/h1H,3-4H2	InChIKey=VMUWIDHKAIGONP-UHFFFAOYSA-N	150.75	Pred	-20.36	Pred	N		5	5	0	0	0	0	0	0	0	1	0	0	0	0	0	296.814	297.075	310.477	324.637	339.293	354.277	369.476	384.81	400.221	415.666	431.112	446.547	461.956	477.329
NC(C#C)C#C	1085	79.102	C5H5N	penta-1,4-diyn-3-amine	11	6	InChI=1S/C5H5N/c1-3-5(6)4-2/h1-2,5H,6H2	InChIKey=MOPKDCIXUKKUGC-UHFFFAOYSA-N	114.04	Pred	-5.96	Pred	N		5	5	0	0	0	0	0	0	0	1	0	0	0	0	0	436.89	437.148	450.631	464.74	479.26	494.06	509.042	524.144	539.31	554.502	569.695	584.875	600.026	615.145
CC=C=CC#N	1086	79.102	C5H5N	penta-2,3-dienenitrile	11	6	InChI=1S/C5H5N/c1-2-3-4-5-6/h2,4H,1H3	InChIKey=KGVOYFCJVCWTSD-UHFFFAOYSA-N	151.56	Pred	-42.9	Pred	N		5	5	0	0	0	0	0	0	0	1	0	0	0	0	0	260.149	260.389	273	286.324	300.122	314.251	328.59	343.061	357.611	372.192	386.776	401.347	415.886	430.392
N#CC=CC=C	1087	79.102	C5H5N	penta-2,4-dienenitrile	11	6	InChI=1S/C5H5N/c1-2-3-4-5-6/h2-4H,1H2	InChIKey=STSRVFAXSLNLLI-UHFFFAOYSA-N	136.5	Exp	-60	Exp	Y	(Poelman et al. 2012)	5	5	0	0	0	0	0	0	0	1	0	0	0	0	0	254.999	255.259	268.893	283.296	298.207	313.474	328.966	344.6	360.318	376.079	391.842	407.597	423.328	439.023
C1=NC=CC=C1	1088	79.102	C5H5N	pyridine	11	6	InChI=1S/C5H5N/c1-2-4-6-5-3-1/h1-5H	InChIKey=JUJWROOIHBZHMG-UHFFFAOYSA-N	115.2	Exp	-41.6	Exp	Y	(Cha and Cadwallader 1995, Kakumyan and Matsui 2009, DNP 2017)	5	5	0	0	0	0	0	0	0	1	0	0	0	0	0	188.3	188.632	206.074	224.669	243.988	263.779	283.873	304.143	324.524	344.957	365.409	385.847	406.268	426.657
ONCS	1089	79.117	CH5NOS	(hydroxyamino)methanethiol	9	4	InChI=1S/CH5NOS/c3-2-1-4/h2-4H,1H2	InChIKey=OKCMKCWOGMSMFY-UHFFFAOYSA-N	181.81	Pred	-14.85	Pred	N		1	5	0	0	0	0	0	0	0	1	1	0	1	0	0	7.023	7.534	33.796	61.707	90.481	119.744	149.288	180.061	215.772	251.373	286.842	322.173	357.356	392.387
O=S(N)C	1090	79.117	CH5NOS	methanesulfinamide	9	4	InChI=1S/CH5NOS/c1-4(2)3/h2H2,1H3	InChIKey=SZEHYTUQQCTUQK-UHFFFAOYSA-N	165.25	Pred	-3.02	Pred	N		1	5	0	0	0	0	0	0	0	1	1	0	1	0	0	-66.505	-65.998	-39.897	-12.27	16.123	44.944	74	104.252	139.425	174.473	209.378	244.135	278.733	313.18
NC(C)Cl	1095	79.527	C2H6ClN	1-chloroethan-1-amine	10	4	InChI=1S/C2H6ClN/c1-2(3)4/h2H,4H2,1H3	InChIKey=HOJIHIFXRHMKLL-UHFFFAOYSA-N	76.06	Pred	-65.96	Pred	N		2	6	0	0	0	1	0	0	0	1	0	0	0	0	0	-40.785	-40.179	-9.214	22.807	55.448	88.443	121.617	154.863	188.097	221.279	254.364	287.346	320.203	352.938
CNCCl	1096	79.527	C2H6ClN	1-chloro-N-methylmethanamine	10	4	InChI=1S/C2H6ClN/c1-4-2-3/h4H,2H2,1H3	InChIKey=YSGFJTBXZGBDIC-UHFFFAOYSA-N	85.14	Pred	-71.12	Pred	N		2	6	0	0	0	1	0	0	0	1	0	0	0	0	0	-8.522	-7.939	21.947	52.985	84.712	116.836	149.165	181.583	214.001	246.373	278.658	310.84	342.904	374.845
NCCCl	1097	79.527	C2H6ClN	2-chloroethan-1-amine	10	4	InChI=1S/C2H6ClN/c3-1-2-4/h1-2,4H2	InChIKey=VKPPFDPXZWFDFA-UHFFFAOYSA-N	104.08	Pred	-50.28	Pred	N		2	6	0	0	0	1	0	0	0	1	0	0	0	0	0	8.109	8.71	39.561	71.552	104.232	137.313	170.595	203.964	237.34	270.669	303.913	337.059	370.088	402.991
FB(F)OC	1098	79.8408	CH3BF2O	difluoro(methoxy)borane	8	5	InChI=1S/CH3BF2O/c1-5-2(3)4/h1H3	InChIKey=MMOYZEVQTUZRGG-UHFFFAOYSA-N	-30.75	Pred	-145.85	Pred	N		1	3	0	1	0	0	2	0	0	0	1	0	0	0	0	-985.35	-984.964	-965.246	-944.996	-924.419	-903.65	-882.781	-861.874	-840.962	-820.081	-799.23	-778.429	-757.687	-736.994
B1(CCC=C1)C	1102	79.937	C5H9B	1-methyl-2,3-dihydro-1H-borole	15	6	InChI=1S/C5H9B/c1-6-4-2-3-5-6/h2,4H,3,5H2,1H3	InChIKey=ZSMSKWKJBLDXDE-UHFFFAOYSA-N	62.24	Pred	-98.16	Pred	N		5	9	0	1	0	0	0	0	0	0	0	0	0	0	0	93.471	94.048	123.822	155.05	187.183	219.871	252.877	286.064	319.314	352.559	385.757	418.884	451.915	484.848
CB(C)C#CC	1103	79.937	C5H9B	dimethyl(prop-1-yn-1-yl)borane	15	6	InChI=1S/C5H9B/c1-4-5-6(2)3/h1-3H3	InChIKey=QTIXECYTAMLXRP-UHFFFAOYSA-N	63.29	Pred	-54.51	Pred	N		5	9	0	1	0	0	0	0	0	0	0	0	0	0	0	180.674	181.158	206.174	232.372	259.321	286.756	314.476	342.354	370.29	398.222	426.105	453.913	481.634	509.253
C=CB(C=C)C	1104	79.937	C5H9B	methyldivinylborane	15	6	InChI=1S/C5H9B/c1-4-6(3)5-2/h4-5H,1-2H2,3H3	InChIKey=YOMXMAJQSQCWGR-UHFFFAOYSA-N	40.78	Pred	-115.9	Pred	N		5	9	0	1	0	0	0	0	0	0	0	0	0	0	0	176.342	176.89	205.134	234.711	265.139	296.112	327.402	358.877	390.431	421.987	453.509	484.958	516.326	547.591
O=PCF	1106	79.9982	CH2FOP	(fluoromethyl)(oxo)phosphane	6	4	InChI=1S/CH2FOP/c2-1-4-3/h1H2	InChIKey=IVQNNVKFLFGQMC-UHFFFAOYSA-N	61.88	Pred	-91.35	Pred	N		1	2	0	0	0	0	1	0	0	0	1	1	0	0	0	-460.97	-460.799	-451.894	-442.685	-433.455	-424.363	-415.489	-406.894	-398.59	-390.593	-381.84	-369.25	-356.737	-344.724
C(P)P	1107	80.0065	CH6P2	bis(phosphaneyl)methane	9	3	InChI=1S/CH6P2/c2-1-3/h1-3H2	InChIKey=UXGNAFUPNZUQQX-UHFFFAOYSA-N	73.19	Pred	-90.16	Pred	N		1	6	0	0	0	0	0	0	0	0	0	2	0	0	0	65.822	66.183	85.38	106.014	127.485	149.465	171.752	194.207	216.747	239.313	264.019	296.96	330.3	363.188
O=P(C)O	1109	80.0228	CH5O2P	methylphosphinic acid	9	4	InChI=1S/CH5O2P/c1-4(2)3/h4H,1H3,(H,2,3)	InChIKey=BCDIWLCKOCHCIH-UHFFFAOYSA-N	162.6	Exp	-40.01	Exp	N		1	5	0	0	0	0	0	0	0	0	2	1	0	0	0	-495.581	-495.051	-467.651	-439.256	-410.311	-381.072	-351.678	-322.24	-292.806	-263.427	-233.043	-198.618	-164.064	-129.819
C(=O)C(F)(F)	1111	80.0338	C2H2F2O	2,2-difluoroacetaldehyde	7	5	InChI=1S/C2H2F2O/c3-2(4)1-5/h1-2H	InChIKey=DKNMRIXYSHIIGC-UHFFFAOYSA-N	23.01	Pred	-116.45	Pred	N		2	2	0	0	0	0	2	0	0	0	1	0	0	0	0	-523.581	-523.282	-508.101	-492.484	-476.604	-460.566	-444.439	-428.275	-412.1	-395.941	-379.803	-363.704	-347.639	-331.614
FC1(F)CO1	1112	80.0338	C2H2F2O	2,2-difluorooxirane	7	5	InChI=1S/C2H2F2O/c3-2(4)1-5-2/h1H2	InChIKey=ISBGUXAPKYJNKB-UHFFFAOYSA-N	-4.76	Pred	-103.85	Pred	N		2	2	0	0	0	0	2	0	0	0	1	0	0	0	0	-450.103	-449.781	-433.466	-416.686	-399.638	-382.43	-365.147	-347.828	-330.495	-313.186	-295.899	-278.652	-261.436	-244.27
FC1C(F)O1	1113	80.0338	C2H2F2O	2,3-difluorooxirane	7	5	InChI=1S/C2H2F2O/c3-1-2(4)5-1/h1-2H	InChIKey=XLEILMCZKMFZTO-UHFFFAOYSA-N	1.8	Pred	-116.01	Pred	N		2	2	0	0	0	0	2	0	0	0	1	0	0	0	0	-423.511	-423.192	-406.918	-390.142	-373.075	-355.839	-338.519	-321.157	-303.793	-286.441	-269.118	-251.83	-234.579	-217.372
PC(F)C	1114	80.0422	C2H6FP	(1-fluoroethyl)phosphane	10	4	InChI=1S/C2H6FP/c1-2(3)4/h2H,4H2,1H3	InChIKey=RCACBAJGBFOGNN-UHFFFAOYSA-N	20.33	Pred	-122.84	Pred	N		2	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-193.17	-192.693	-167.791	-141.625	-114.707	-87.333	-59.697	-31.923	-4.093	23.732	52.594	85.527	118.614	151.411
PCCF	1115	80.0422	C2H6FP	(2-fluoroethyl)phosphane	10	4	InChI=1S/C2H6FP/c3-1-2-4/h1-2,4H2	InChIKey=GYQDBNYYNSTQTM-UHFFFAOYSA-N	36.36	Pred	-110.67	Pred	N		2	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-169.592	-169.118	-144.56	-118.644	-91.914	-64.694	-37.182	-9.52	18.208	45.938	74.711	107.562	140.57	173.29
CPCF	1116	80.0422	C2H6FP	(fluoromethyl)(methyl)phosphane	10	4	InChI=1S/C2H6FP/c1-4-2-3/h4H,2H2,1H3	InChIKey=MVBAWHBVJAQIGL-UHFFFAOYSA-N	13.42	Pred	-125.55	Pred	N		2	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-187.924	-187.453	-162.867	-137.023	-110.433	-83.394	-56.096	-28.659	-1.168	26.319	54.845	87.44	120.192	152.654
O=C(C#N)C#N	1118	80.046	C3N2O	carbonyl dicyanide	6	6	InChI=1S/C3N2O/c4-1-3(6)2-5	InChIKey=JSGHQDAEHDRLOI-UHFFFAOYSA-N	224.5	Pred	23.87	Pred	N		3	0	0	0	0	0	0	0	0	2	1	0	0	0	0	250.994	251.019	252.146	253.148	254.084	254.986	255.881	256.779	257.689	258.61	259.544	260.489	261.449	262.426
O=S(=O)=O	1119	80.057	O3S	sulfur trioxide	4	4	InChI=1S/O3S/c1-4(2)3	InChIKey=AKEJUJNQAAGONA-UHFFFAOYSA-N	473.12	Pred	173.17	Pred	Y	ref	0	0	0	0	0	0	0	0	0	0	3	0	1	0	0	-370.974	-370.81	-362.227	-352.748	-342.862	-332.749	-322.489	-311.044	-294.649	-278.308	-262.03	-245.804	-229.622	-213.483
OCOC(F)	1120	80.0584	C2H5FO2	(fluoromethoxy)methanol	10	5	InChI=1S/C2H5FO2/c3-1-5-2-4/h4H,1-2H2	InChIKey=XWDHNHKUASQXLZ-UHFFFAOYSA-N	93.29	Pred	-68.21	Pred	N		2	5	0	0	0	0	1	0	0	0	2	0	0	0	0	-489.945	-489.312	-457.05	-423.827	-390.066	-356.016	-321.839	-287.635	-253.468	-219.376	-185.393	-151.533	-117.8	-84.202
OCC(O)(F)	1122	80.0584	C2H5FO2	1-fluoroethane-1,2-diol	10	5	InChI=1S/C2H5FO2/c3-2(5)1-4/h2,4-5H,1H2	InChIKey=QNVQPXNRAJFKQV-UHFFFAOYSA-N	135.07	Pred	-44.21	Pred	N		2	5	0	0	0	0	1	0	0	0	2	0	0	0	0	-518.497	-517.842	-484.544	-450.38	-415.735	-380.834	-345.833	-310.819	-275.852	-240.97	-206.2	-171.557	-137.038	-102.659
OC(F)OC	1123	80.0584	C2H5FO2	fluoro(methoxy)methanol	10	5	InChI=1S/C2H5FO2/c1-5-2(3)4/h2,4H,1H3	InChIKey=UTOQOCIJUDWJLQ-UHFFFAOYSA-N	70.42	Pred	-82.38	Pred	N		2	5	0	0	0	0	1	0	0	0	2	0	0	0	0	-520.587	-519.945	-487.139	-453.442	-419.252	-384.797	-350.234	-315.66	-281.13	-246.679	-212.35	-178.14	-144.061	-110.118
C(CC(F)F)	1124	80.0778	C3H6F2	1,1-difluoropropane	11	5	InChI=1S/C3H6F2/c1-2-3(4)5/h3H,2H2,1H3	InChIKey=CTJAKAQLCQKBTC-UHFFFAOYSA-N	-19.14	Pred	-144.12	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-435.457	-434.876	-405.157	-374.227	-342.555	-310.433	-278.063	-245.572	-213.04	-180.533	-148.089	-115.718	-83.449	-51.29
C(C(F)CF)	1125	80.0778	C3H6F2	1,2-difluoropropane	11	5	InChI=1S/C3H6F2/c1-3(5)2-4/h3H,2H2,1H3	InChIKey=OFHQVNFSKOBBGG-UHFFFAOYSA-N	-19.14	Pred	-144.12	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-468.074	-467.504	-438.066	-407.431	-376.055	-344.237	-312.168	-279.982	-247.756	-215.556	-183.413	-151.358	-119.399	-87.545
C(F)(CCF)	1126	80.0778	C3H6F2	1,3-difluoropropane	11	5	InChI=1S/C3H6F2/c4-2-1-3-5/h1-3H2	InChIKey=OOLOYCGJRJFTPM-UHFFFAOYSA-N	41.6	Exp	-131.72	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-415.694	-415.143	-386.788	-357.133	-326.68	-295.73	-264.508	-233.144	-201.729	-170.33	-138.985	-107.715	-76.535	-45.463
C(C(F)(F)C)	1127	80.0778	C3H6F2	2,2-difluoropropane	11	5	InChI=1S/C3H6F2/c1-3(2,4)5/h1-2H3	InChIKey=YZXSQDNPKVBDOG-UHFFFAOYSA-N	-0.4	Exp	-104.8	Exp	N		3	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-441.009	-440.392	-408.839	-376.201	-342.909	-309.229	-275.337	-241.356	-207.356	-173.387	-139.501	-105.697	-71.999	-38.412
O=C\C=C\1/C=C/1	1128	80.086	C5H4O	2-(cycloprop-2-en-1-ylidene)acetaldehyde	10	6	InChI=1S/C5H4O/c6-4-3-5-1-2-5/h1-4H	InChIKey=AEENJDVSDBNMFF-UHFFFAOYSA-N	125.9	Pred	-45.95	Pred	N		5	4	0	0	0	0	0	0	0	0	1	0	0	0	0	196.128	196.278	204.269	212.843	221.818	231.07	240.509	250.074	259.722	269.415	279.128	288.852	298.573	308.281
C#CCC1=CO1	1129	80.086	C5H4O	2-(prop-2-yn-1-yl)oxirene	10	6	InChI=1S/C5H4O/c1-2-3-5-4-6-5/h1,4H,3H2	InChIKey=RENGILUBUDQFNM-UHFFFAOYSA-N	99.2	Pred	-36.89	Pred	N		5	4	0	0	0	0	0	0	0	0	1	0	0	0	0	350.251	350.319	354.091	358.307	362.823	367.547	372.416	377.38	382.41	387.469	392.546	397.617	402.688	407.74
CC(O1)=C1C#C	1130	80.086	C5H4O	2-ethynyl-3-methyloxirene	10	6	InChI=1S/C5H4O/c1-3-5-4(2)6-5/h1H,2H3	InChIKey=FZNFGFURGULHFZ-UHFFFAOYSA-N	97.13	Pred	-31.24	Pred	N		5	4	0	0	0	0	0	0	0	0	1	0	0	0	0	335.928	336.039	341.924	348.217	354.802	361.599	368.537	375.58	382.688	389.832	396.989	404.152	411.308	418.454
O=CC(C#C)=C	1131	80.086	C5H4O	2-methylenebut-3-ynal	10	6	InChI=1S/C5H4O/c1-3-5(2)4-6/h1,4H,2H2	InChIKey=IRADGCCOOVZHAR-UHFFFAOYSA-N	109.04	Pred	-51.9	Pred	N		5	4	0	0	0	0	0	0	0	0	1	0	0	0	0	153.947	154.1	162.073	170.563	179.407	188.507	197.784	207.18	216.66	226.186	235.731	245.288	254.85	264.399
C1C2=C1OC=C2	1132	80.086	C5H4O	2-oxabicyclo[3.1.0]hexa-1(5),3-diene	10	6	InChI=1S/C5H4O/c1-2-6-5-3-4(1)5/h1-2H,3H2	InChIKey=RGJOCWAYOLIQRR-UHFFFAOYSA-N	102.91	Pred	-41.57	Pred	N		5	4	0	0	0	0	0	0	0	0	1	0	0	0	0	202.38	202.568	212.596	223.336	234.521	246.005	257.673	269.464	281.336	293.243	305.16	317.083	328.995	340.896
O=C1/C=C\C1=C	1133	80.086	C5H4O	4-methylenecyclobut-2-en-1-one	10	6	InChI=1S/C5H4O/c1-4-2-3-5(4)6/h2-3H,1H2	InChIKey=PHGJRTYYDHBDDD-UHFFFAOYSA-N	125.77	Pred	-32.98	Pred	N		5	4	0	0	0	0	0	0	0	0	1	0	0	0	0	147.509	147.689	157.205	167.371	177.961	188.844	199.92	211.119	222.404	233.735	245.086	256.448	267.811	279.152
C1(O2)=C2C=CC1	1134	80.086	C5H4O	6-oxabicyclo[3.1.0]hexa-1(5),2-diene	10	6	InChI=1S/C5H4O/c1-2-4-5(3-1)6-4/h1-2H,3H2	InChIKey=WMNJFCIIENIXFA-UHFFFAOYSA-N	102.91	Pred	-41.57	Pred	N		5	4	0	0	0	0	0	0	0	0	1	0	0	0	0	277.019	277.201	286.7	296.869	307.452	318.311	329.346	340.488	351.7	362.946	374.201	385.446	396.689	407.911
C#CC(=O)C=C	1135	80.086	C5H4O	pent-1-en-4-yn-3-one	10	6	InChI=1S/C5H4O/c1-3-5(6)4-2/h1,4H,2H2	InChIKey=MGCLOSOXNJKERR-UHFFFAOYSA-N	101.68	Pred	-43.1	Pred	N		5	4	0	0	0	0	0	0	0	0	1	0	0	0	0	156.364	156.508	164.14	172.267	180.741	189.463	198.365	207.379	216.48	225.627	234.793	243.973	253.153	262.327
O=CC=CC#C	1136	80.086	C5H4O	pent-2-en-4-ynal	10	6	InChI=1S/C5H4O/c1-2-3-4-5-6/h1,3-5H	InChIKey=LXRPWKJWAMRZSW-UHFFFAOYSA-N	124.37	Pred	-42.1	Pred	N		5	4	0	0	0	0	0	0	0	0	1	0	0	0	0	153.247	153.403	161.396	169.949	178.896	188.123	197.541	207.1	216.75	226.454	236.189	245.934	255.684	265.432
O=CC#CC=C	1137	80.086	C5H4O	pent-4-en-2-ynal	10	6	InChI=1S/C5H4O/c1-2-3-4-5-6/h2,5H,1H2	InChIKey=JLUBUPKHHQVJFE-UHFFFAOYSA-N	124.15	Pred	-10.94	Pred	N		5	4	0	0	0	0	0	0	0	0	1	0	0	0	0	153.238	153.369	160.333	167.832	175.713	183.871	192.228	200.715	209.299	217.939	226.611	235.295	243.984	252.672
OC(C#C)C#C	1138	80.086	C5H4O	penta-1,4-diyn-3-ol	10	6	InChI=1S/C5H4O/c1-3-5(6)4-2/h1-2,5-6H	InChIKey=BKDYPNZJRPEUEI-UHFFFAOYSA-N	131.87	Pred	-11.98	Pred	N		5	4	0	0	0	0	0	0	0	0	1	0	0	0	0	255.219	255.361	262.668	270.354	278.298	286.43	294.697	303.055	311.473	319.934	328.401	336.879	345.35	353.815
C#CC#CCO	1139	80.086	C5H4O	penta-2,4-diyn-1-ol	10	6	InChI=1S/C5H4O/c1-2-3-4-5-6/h1,6H,5H2	InChIKey=UZPGJRUGZGUXDE-UHFFFAOYSA-N	160.72	Pred	6.85	Pred	N		5	4	0	0	0	0	0	0	0	0	1	0	0	0	0	233.672	233.813	240.983	248.569	256.449	264.552	272.809	281.18	289.626	298.119	306.637	315.163	323.695	332.212
[C-]#[N+]CC[N+]#[C-]	1140	80.09	C4H4N2	1,2-diisocyanoethane	10	6	InChI=1S/C4H4N2/c1-5-3-4-6-2/h3-4H2	InChIKey=UDGHHRGDHFMRBM-UHFFFAOYSA-N	-30.7	Pred	-129.85	Pred	N		4	4	0	0	0	0	0	0	0	2	0	0	0	0	0	424.624	424.937	441.068	457.804	474.918	492.27	509.751	527.304	544.869	562.427	579.946	597.42	614.831	632.184
C=C/1/N=C\C=N\1	1141	80.09	C4H4N2	2-methylene-2H-imidazole	10	6	InChI=1S/C4H4N2/c1-4-5-2-3-6-4/h2-3H,1H2	InChIKey=UQOCEEQQGFOLRM-UHFFFAOYSA-N	118.42	Pred	-4.71	Pred	N		4	4	0	0	0	0	0	0	0	2	0	0	0	0	0	405.558	405.938	425.578	446.073	467.067	488.361	509.824	531.358	552.928	574.491	596.013	617.499	638.923	660.289
N#CC(C#N)C	1142	80.09	C4H4N2	2-methylmalononitrile	10	6	InChI=1S/C4H4N2/c1-4(2-5)3-6/h4H,1H3	InChIKey=LXUTYOVUICAOGH-UHFFFAOYSA-N	194.2	Pred	-11.8	Pred	N		4	4	0	0	0	0	0	0	0	2	0	0	0	0	0	305.144	305.46	321.62	338.366	355.471	372.802	390.257	407.788	425.335	442.875	460.382	477.849	495.261	512.618
N#CC#CCN	1143	80.09	C4H4N2	4-aminobut-2-ynenitrile	10	6	InChI=1S/C4H4N2/c5-3-1-2-4-6/h3,5H2	InChIKey=BQLHZJVXMLIWMK-UHFFFAOYSA-N	193.52	Pred	28.51	Pred	N		4	4	0	0	0	0	0	0	0	2	0	0	0	0	0	441.383	441.689	457.348	473.583	490.19	507.041	524.04	541.125	558.252	575.384	592.49	609.569	626.604	643.597
C1=NC=CN=C1	1144	80.09	C4H4N2	pyrazine	10	6	InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H	InChIKey=KYQCOXFCLRTKLS-UHFFFAOYSA-N	115	Exp	55	Exp	Y	(Cha and Cadwallader 1995)	4	4	0	0	0	0	0	0	0	2	0	0	0	0	0	254.097	254.488	274.654	295.822	317.578	339.703	362.026	384.462	406.946	429.436	451.902	474.326	496.709	519.028
C1=NN=CC=C1	1145	80.09	C4H4N2	pyridazine	10	6	InChI=1S/C4H4N2/c1-2-4-6-5-3-1/h1-4H	InChIKey=PBMFSQRYOILNGV-UHFFFAOYSA-N	208	Exp	-8	Exp	N		4	4	0	0	0	0	0	0	0	2	0	0	0	0	0	335.021	335.402	355.179	375.965	397.362	419.122	441.091	463.176	485.317	507.466	529.59	551.681	573.723	595.705
C1=NC=CC=N1	1146	80.09	C4H4N2	pyrimidine	10	6	InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H	InChIKey=CZPWVGJYEJSRLH-UHFFFAOYSA-N	123.8	Exp	22	Exp	Y	(de Lacy Costello et al. 2014)	4	4	0	0	0	0	0	0	0	2	0	0	0	0	0	252.969	253.347	273.09	293.833	315.178	336.885	358.8	380.83	402.908	424.993	447.051	469.078	491.053	512.974
N#CCCC#N	1147	80.09	C4H4N2	succinonitrile	10	6	InChI=1S/C4H4N2/c5-3-1-2-4-6/h1-2H2	InChIKey=IAHFWCOBPZCAEA-UHFFFAOYSA-N	266	Exp	54.5	Exp	N		4	4	0	0	0	0	0	0	0	2	0	0	0	0	0	259.027	259.355	276.391	294.089	312.2	330.57	349.093	367.694	386.333	404.968	423.577	442.152	460.673	479.147
O=S(C)O	1148	80.101	CH4O2S	methanesulfinic acid	8	4	InChI=1S/CH4O2S/c1-4(2)3/h1H3,(H,2,3)	InChIKey=XNEFVTBPCXGIRX-UHFFFAOYSA-N	202.93	Pred	-3.24	Pred	Y	(Bentley and Chasteen 2004)	1	4	0	0	0	0	0	0	0	0	2	0	1	0	0	-288.946	-288.547	-268.129	-246.423	-224.09	-201.407	-178.537	-154.482	-125.507	-96.646	-67.918	-39.315	-10.844	17.5
NS(=N)O	1149	80.105	H4N2OS	sulfuramidimidous acid	8	4	InChI=1S/H4N2OS/c1-4(2)3/h(H4,1,2,3)	InChIKey=YUHCDOWGHUWBIP-UHFFFAOYSA-N	588.89	Pred	254.12	Pred	N		0	4	0	0	0	0	0	0	0	2	1	0	1	0	0	28.67	29.21	56.72	85.417	114.629	144.079	173.624	204.255	239.722	275.005	310.088	344.985	379.691	414.22
O=S(N)N	1150	80.105	H4N2OS	sulfurous diamide	8	4	InChI=1S/H4N2OS/c1-4(2)3/h1-2H2	InChIKey=RGKBHCHHMKMETO-UHFFFAOYSA-N	573.27	Pred	246.82	Pred	N		0	4	0	0	0	0	0	0	0	2	1	0	1	0	0	-43.633	-43.08	-14.803	14.82	45.078	75.659	106.396	138.263	175.006	211.581	247.984	284.217	320.272	356.154
CSC(F)	1151	80.1204	C2H5FS	(fluoromethyl)(methyl)sulfane	9	4	InChI=1S/C2H5FS/c1-4-2-3/h2H2,1H3	InChIKey=WDOCUHDCUVZQNJ-UHFFFAOYSA-N	45.07	Pred	-106.61	Pred	N		2	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-166.565	-166.25	-149.787	-131.685	-112.691	-93.138	-73.251	-52.066	-25.872	0.27	26.336	52.312	78.192	103.981
SC(F)(C)	1152	80.1204	C2H5FS	1-fluoroethane-1-thiol	9	4	InChI=1S/C2H5FS/c1-2(3)4/h2,4H,1H3	InChIKey=CFFBQPDXQRCJQV-UHFFFAOYSA-N	45	Pred	-113.1	Pred	N		2	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-202.032	-201.7	-184.391	-165.442	-145.593	-125.197	-104.455	-82.419	-55.376	-28.381	-1.462	25.367	52.106	78.743
SC(CF)	1153	80.1204	C2H5FS	2-fluoroethane-1-thiol	9	4	InChI=1S/C2H5FS/c3-1-2-4/h4H,1-2H2	InChIKey=YHDHJRZOWOYBLR-UHFFFAOYSA-N	60.52	Pred	-101.07	Pred	N		2	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-181.055	-180.718	-163.175	-143.885	-123.632	-102.789	-81.572	-59.041	-31.491	-3.974	23.468	50.834	78.106	105.284
C=C1CCC1=C	1154	80.13	C6H8	1,2-dimethylenecyclobutane	14	6	InChI=1S/C6H8/c1-5-3-4-6(5)2/h1-4H2	InChIKey=QOFLWDYWJZBWHM-UHFFFAOYSA-N	64	Exp	-70.43	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	278.041	278.536	304.376	331.635	359.789	388.518	417.595	446.876	476.274	505.704	535.116	564.49	593.799	623.037
C=CCC1=CC1	1155	80.13	C6H8	1-allylcycloprop-1-ene	14	6	InChI=1S/C6H8/c1-2-3-6-4-5-6/h2,4H,1,3,5H2	InChIKey=XEEHTIGRQDRDRQ-UHFFFAOYSA-N	82.25	Pred	-73.86	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	346.59	347.03	369.839	394.001	419.024	444.602	470.524	496.651	522.883	549.148	575.396	601.603	627.747	653.811
CC1(CC1)C#C	1156	80.13	C6H8	1-ethynyl-1-methylcyclopropane	14	6	InChI=1S/C6H8/c1-3-6(2)4-5-6/h1H,4-5H2,2H3	InChIKey=DLXBUAFBLMXVMT-UHFFFAOYSA-N	71.37	Pred	-49.48	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	324.152	324.619	348.814	374.286	400.557	427.344	454.446	481.732	509.108	536.515	563.892	591.228	618.496	645.681
CC1CC1C#C	1157	80.13	C6H8	1-ethynyl-2-methylcyclopropane	14	6	InChI=1S/C6H8/c1-3-6-4-5(6)2/h1,5-6H,4H2,2H3	InChIKey=ZBNBSZJUIQGIHK-UHFFFAOYSA-N	77.31	Pred	-61.82	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	321.432	321.892	345.599	370.62	396.47	422.869	449.591	476.518	503.539	530.593	557.634	584.624	611.554	638.416
CC(C1)=C1C=C	1158	80.13	C6H8	1-methyl-2-vinylcycloprop-1-ene	14	6	InChI=1S/C6H8/c1-3-6-4-5(6)2/h3H,1,4H2,2H3	InChIKey=CVZAHGSIHQUSRI-UHFFFAOYSA-N	80.13	Pred	-68.22	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	323.744	324.189	347.263	371.613	396.794	422.513	448.571	474.825	501.184	527.571	553.943	580.267	606.532	632.719
CC1=CC1C=C	1159	80.13	C6H8	1-methyl-3-vinylcycloprop-1-ene	14	6	InChI=1S/C6H8/c1-3-6-4-5(6)2/h3-4,6H,1H2,2H3	InChIKey=XYWDJSNEQJGFJZ-UHFFFAOYSA-N	75.06	Pred	-78.08	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	336.276	336.719	359.696	383.944	409.009	434.596	460.512	486.618	512.82	539.05	565.254	591.418	617.512	643.532
CC12C=C1CC2	1160	80.13	C6H8	1-methylbicyclo[2.1.0]pent-4-ene	14	6	InChI=1S/C6H8/c1-6-3-2-5(6)4-6/h4H,2-3H2,1H3	InChIKey=WZNFMRUKRYGSAN-UHFFFAOYSA-N	72.94	Pred	-53.02	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	362.981	363.44	387.288	412.564	438.743	465.48	492.556	519.826	547.187	574.567	601.927	629.225	656.454	683.596
CC1=CC=CC1	1161	80.13	C6H8	1-methylcyclopenta-1,3-diene	14	6	InChI=1S/C6H8/c1-6-4-2-3-5-6/h2-4H,5H2,1H3	InChIKey=NFWSQSCIDYBUOU-UHFFFAOYSA-N	72.78	Exp	-73.33	Pred	Y	(de Lacy Costello et al. 2014)	6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	179.641	180.114	204.706	230.816	257.891	285.592	313.672	341.979	370.41	398.884	427.345	455.77	484.138	512.434
CC1=CC12CC2	1162	80.13	C6H8	1-methylspiro[2.2]pent-1-ene	14	6	InChI=1S/C6H8/c1-5-4-6(5)2-3-6/h4H,2-3H2,1H3	InChIKey=QYOBLJMFKWSHQP-UHFFFAOYSA-N	72.94	Pred	-53.02	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	375.072	375.56	400.779	427.334	454.739	482.678	510.947	539.403	567.953	596.534	625.085	653.592	682.03	710.384
C=CC1=CCC1	1163	80.13	C6H8	1-vinylcyclobut-1-ene	14	6	InChI=1S/C6H8/c1-2-6-4-3-5-6/h2,4H,1,3,5H2	InChIKey=IFXGRVXPSNHLNW-UHFFFAOYSA-N	84.51	Pred	-74.96	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	273.951	274.439	299.806	326.633	354.389	382.735	411.441	440.369	469.406	498.486	527.552	556.579	585.546	614.435
CC1=CCC=C1	1164	80.13	C6H8	2-methylcyclopenta-1,3-diene	14	6	InChI=1S/C6H8/c1-6-4-2-3-5-6/h2,4-5H,3H2,1H3	InChIKey=AHQZRFBZJSCKAV-UHFFFAOYSA-N	91.79	Pred	-73.33	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	182.729	183.208	208.192	234.69	262.143	290.218	318.668	347.348	376.146	404.987	433.82	462.616	491.35	520.009
C=C(C#CC)C	1165	80.13	C6H8	2-methylpent-1-en-3-yne	14	6	InChI=1S/C6H8/c1-4-5-6(2)3/h2H2,1,3H3	InChIKey=KGIABMDFILVKGN-UHFFFAOYSA-N	80.91	Pred	-45.91	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	259.852	260.256	281.338	303.6	326.636	350.189	374.061	398.132	422.3	446.506	470.692	494.835	518.918	542.924
C=C(CC#C)C	1166	80.13	C6H8	2-methylpent-1-en-4-yne	14	6	InChI=1S/C6H8/c1-4-5-6(2)3/h1H,2,5H2,3H3	InChIKey=OYCKWAPENACEJO-UHFFFAOYSA-N	71.62	Pred	-78.19	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	283.755	284.169	305.656	328.35	351.826	375.815	400.121	424.608	449.201	473.816	498.414	522.968	547.462	571.87
C=CCC1C=C1	1167	80.13	C6H8	3-allylcycloprop-1-ene	14	6	InChI=1S/C6H8/c1-2-3-6-4-5-6/h2,4-6H,1,3H2	InChIKey=DNZWEKUIXKHGDM-UHFFFAOYSA-N	77.19	Pred	-83.71	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	355.67	356.121	379.469	404.174	429.742	455.861	482.325	508.983	535.754	562.55	589.327	616.065	642.735	669.33
CC=C1CC=C1	1168	80.13	C6H8	3-ethylidenecyclobut-1-ene	14	6	InChI=1S/C6H8/c1-2-6-4-3-5-6/h2-4H,5H2,1H3	InChIKey=CKDGYICMQAWNME-UHFFFAOYSA-N	91.71	Pred	-73.06	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	275.872	276.331	300.077	325.229	351.276	377.895	404.858	432.033	459.319	486.634	513.927	541.184	568.373	595.491
C=CC1=CC1C	1169	80.13	C6H8	3-methyl-1-vinylcycloprop-1-ene	14	6	InChI=1S/C6H8/c1-3-6-4-5(6)2/h3-5H,1H2,2H3	InChIKey=OOWWRCDHBKAABF-UHFFFAOYSA-N	75.06	Pred	-78.08	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	337.429	337.869	360.72	384.878	409.874	435.41	461.281	487.35	513.518	539.722	565.906	592.04	618.114	644.113
CC1(C=C)C=C1	1170	80.13	C6H8	3-methyl-3-vinylcycloprop-1-ene	14	6	InChI=1S/C6H8/c1-3-6(2)4-5-6/h3-5H,1H2,2H3	InChIKey=AZGBUFPIKVKSCD-UHFFFAOYSA-N	63.95	Pred	-75.63	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	350.257	350.707	374.092	398.692	424.075	449.949	476.131	502.481	528.913	555.366	581.788	608.161	634.457	660.673
C=C1CCC=C1	1171	80.13	C6H8	3-methylenecyclopent-1-ene	14	6	InChI=1S/C6H8/c1-6-4-2-3-5-6/h2,4H,1,3,5H2	InChIKey=YWQLRBQGXHZJCF-UHFFFAOYSA-N	84.59	Pred	-75.24	Pred	Y	(de Lacy Costello et al. 2014)	6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	189.041	189.54	215.474	242.967	271.449	300.572	330.093	359.842	389.728	419.66	449.588	479.489	509.327	539.097
C=C(C#C)CC	1172	80.13	C6H8	3-methylenepent-1-yne	14	6	InChI=1S/C6H8/c1-4-6(3)5-2/h1H,3,5H2,2H3	InChIKey=LAKYCCVWZNCNIO-UHFFFAOYSA-N	71.62	Pred	-78.19	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	287.453	287.877	309.958	333.284	357.415	382.076	407.071	432.253	457.549	482.869	508.18	533.449	558.66	583.789
C=C(C=C)C=C	1173	80.13	C6H8	3-methylenepenta-1,4-diene	14	6	InChI=1S/C6H8/c1-4-6(3)5-2/h4-5H,1-3H2	InChIKey=VXBVLYQDVVHAHZ-UHFFFAOYSA-N	58.96	Pred	-107.13	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	243.474	243.929	267.473	292.284	317.922	344.106	370.622	397.342	424.167	451.027	477.869	504.671	531.414	558.079
CC(C#C)C=C	1174	80.13	C6H8	3-methylpent-1-en-4-yne	14	6	InChI=1S/C6H8/c1-4-6(3)5-2/h1,5-6H,2H2,3H3	InChIKey=BDVXPFSZOKCQIU-UHFFFAOYSA-N	63.3	Pred	-81.14	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	303.361	303.8	326.506	350.44	375.171	400.428	426.005	451.779	477.652	503.559	529.451	555.305	581.09	606.8
CC=C(C#C)C	1175	80.13	C6H8	3-methylpent-3-en-1-yne	14	6	InChI=1S/C6H8/c1-4-6(3)5-2/h1,5H,2-3H3	InChIKey=GRGVQLWQXHFRHO-UHFFFAOYSA-N	66.5	Exp	-77.07	Pred	Y	(de Lacy Costello et al. 2014)	6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	269.663	270.075	291.617	314.36	337.885	361.929	386.294	410.856	435.513	460.202	484.874	509.506	534.078	558.568
C=CC1CC=C1	1176	80.13	C6H8	3-vinylcyclobut-1-ene	14	6	InChI=1S/C6H8/c1-2-6-4-3-5-6/h2-4,6H,1,5H2	InChIKey=WYQCWZUUCJVDGE-UHFFFAOYSA-N	79.47	Pred	-84.81	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	288.552	289.029	313.821	340.067	367.223	394.968	423.07	451.383	479.805	508.265	536.712	565.112	593.457	621.721
C=C1CC=CC1	1177	80.13	C6H8	4-methylenecyclopent-1-ene	14	6	InChI=1S/C6H8/c1-6-4-2-3-5-6/h2-3H,1,4-5H2	InChIKey=LWDUGATUDNIVEU-UHFFFAOYSA-N	84.59	Pred	-75.24	Pred	Y	(de Lacy Costello et al. 2014)	6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	189.291	189.799	216.244	244.232	273.2	302.792	332.774	362.991	393.331	423.72	454.097	484.447	514.738	544.953
C#CC=C(C)C	1178	80.13	C6H8	4-methylpent-3-en-1-yne	14	6	InChI=1S/C6H8/c1-4-5-6(2)3/h1,5H,2-3H3	InChIKey=XTVVYQMNTDBDNS-UHFFFAOYSA-N	81.15	Pred	-77.07	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	266.714	267.15	289.686	313.423	337.942	362.979	388.339	413.89	439.542	465.222	490.884	516.504	542.06	567.543
CC1C2=C1CC2	1179	80.13	C6H8	5-methylbicyclo[2.1.0]pent-1(4)-ene	14	6	InChI=1S/C6H8/c1-4-5-2-3-6(4)5/h4H,2-3H2,1H3	InChIKey=XZCOQJJHTYIIPL-UHFFFAOYSA-N	83.91	Pred	-55.5	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	577.543	578.011	602.22	627.829	654.318	681.365	708.746	736.321	763.981	791.67	819.331	846.941	874.474	901.924
CC1=C2CCC12	1180	80.13	C6H8	5-methylbicyclo[2.1.0]pent-4-ene	14	6	InChI=1S/C6H8/c1-4-5-2-3-6(4)5/h5H,2-3H2,1H3	InChIKey=NBHQHAJRPHOTEG-UHFFFAOYSA-N	83.91	Pred	-55.5	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	375.909	376.379	400.79	426.61	453.314	480.58	508.176	535.959	563.84	591.733	619.599	647.411	675.153	702.813
CC1C=CC=C1	1181	80.13	C6H8	5-methylcyclopenta-1,3-diene	14	6	InChI=1S/C6H8/c1-6-4-2-3-5-6/h2-6H,1H3	InChIKey=QVRBGKYLLCLCHL-UHFFFAOYSA-N	86.81	Pred	-83.17	Pred	Y	(de Lacy Costello et al. 2014)	6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	200.519	201.006	226.506	253.538	281.532	310.144	339.143	368.363	397.709	427.096	456.475	485.814	515.1	544.309
C=CC=C1CC1	1182	80.13	C6H8	allylidenecyclopropane	14	6	InChI=1S/C6H8/c1-2-3-6-4-5-6/h2-3H,1,4-5H2	InChIKey=UDOOATFXVFOZIC-UHFFFAOYSA-N	84.43	Pred	-74.68	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	279.065	279.541	304.155	330.179	357.097	384.598	412.462	440.541	468.736	496.976	525.202	553.385	581.517	609.578
C1(C2)=C2CCC1	1183	80.13	C6H8	bicyclo[3.1.0]hex-1(5)-ene	14	6	InChI=1S/C6H8/c1-2-5-4-6(5)3-1/h1-4H2	InChIKey=QBEXCTSMXLOGSB-UHFFFAOYSA-N	93.24	Pred	-52.42	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	432.024	432.527	458.806	486.657	515.504	544.986	574.861	604.965	635.191	665.463	695.726	725.957	756.118	786.21
C12CC1C=CC2	1184	80.13	C6H8	bicyclo[3.1.0]hex-2-ene	14	6	InChI=1S/C6H8/c1-2-5-4-6(5)3-1/h1-2,5-6H,3-4H2	InChIKey=BAOZQZPGQWXJOW-UHFFFAOYSA-N	83.26	Pred	-72.09	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	235.061	235.578	262.567	291.195	320.848	351.14	381.835	412.757	443.807	474.902	505.987	537.038	568.032	598.953
C12=CC1CCC2	1185	80.13	C6H8	bicyclo[3.1.0]hex-5-ene	14	6	InChI=1S/C6H8/c1-2-5-4-6(5)3-1/h4-5H,1-3H2	InChIKey=HQGBLJKANVZPHV-UHFFFAOYSA-N	88.27	Pred	-62.25	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	367.911	368.409	394.349	421.847	450.319	479.406	508.865	538.545	568.348	598.182	628.004	657.79	687.509	717.151
C1C=CC=CC1	1186	80.13	C6H8	cyclohexa-1,3-diene	14	6	InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-4H,5-6H2	InChIKey=MGNZXYYWBUKAII-UHFFFAOYSA-N	80.5	Exp	-89	Exp	Y	(de Lacy Costello et al. 2014)	6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	180.774	181.275	207.524	235.418	264.364	293.995	324.059	354.383	384.855	415.398	445.941	476.464	506.94	537.344
C1C=CCC=C1	1187	80.13	C6H8	cyclohexa-1,4-diene	14	6	InChI=1S/C6H8/c1-2-4-6-5-3-1/h1-2,5-6H,3-4H2	InChIKey=UVJHQYIOXKWHFD-UHFFFAOYSA-N	85.5	Exp	-49.2	Exp	Y	(de Lacy Costello et al. 2014)	6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	180.891	181.405	208.104	236.43	265.802	295.854	326.332	357.067	387.948	418.892	449.846	480.77	511.643	542.455
C#CC1CCC1	1188	80.13	C6H8	ethynylcyclobutane	14	6	InChI=1S/C6H8/c1-2-6-4-3-5-6/h1,6H,3-5H2	InChIKey=GAXSIWLVORHPTJ-UHFFFAOYSA-N	86.73	Pred	-58.71	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	297.966	298.448	323.605	350.252	377.829	406.006	434.55	463.319	492.203	521.131	550.049	578.931	607.759	636.515
CCC#CC=C	1189	80.13	C6H8	hex-1-en-3-yne	14	6	InChI=1S/C6H8/c1-3-5-6-4-2/h3H,1,4H2,2H3	InChIKey=BYSRUWKGUGERFI-UHFFFAOYSA-N	85	Exp	-36.97	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	279.487	279.91	301.795	324.936	348.907	373.425	398.291	423.368	448.558	473.789	499.008	524.198	549.324	574.385
CC#CCC=C	1190	80.13	C6H8	hex-1-en-4-yne	14	6	InChI=1S/C6H8/c1-3-5-6-4-2/h3H,1,5H2,2H3	InChIKey=RIGMRFDIWRRSMS-UHFFFAOYSA-N	87.63	Pred	-36.97	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	281.322	281.749	303.908	327.311	351.538	376.306	401.419	426.741	452.174	477.644	503.105	528.529	553.895	579.186
C=CCCC#C	1191	80.13	C6H8	hex-1-en-5-yne	14	6	InChI=1S/C6H8/c1-3-5-6-4-2/h1,4H,2,5-6H2	InChIKey=GHGNRQPVGKFJIR-UHFFFAOYSA-N	78.43	Pred	-69.22	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	302.235	302.679	325.705	350.047	375.239	400.992	427.084	453.393	479.811	506.276	532.729	559.145	585.505	611.786
CC=CC#CC	1192	80.13	C6H8	hex-2-en-4-yne	14	6	InChI=1S/C6H8/c1-3-5-6-4-2/h3,5H,1-2H3	InChIKey=MASVKQBLNPTZME-UHFFFAOYSA-N	88.5	Exp	-35.91	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	260.125	260.539	282.002	304.685	328.184	352.221	376.603	401.192	425.894	450.628	475.358	500.051	524.686	549.253
CCC=CC#C	1193	80.13	C6H8	hex-3-en-1-yne	14	6	InChI=1S/C6H8/c1-3-5-6-4-2/h1,5-6H,4H2,2H3	InChIKey=CLFYLNSQRWCJAY-UHFFFAOYSA-N	87.86	Pred	-68.12	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	284.588	285.018	307.386	331.032	355.507	380.532	405.899	431.481	457.167	482.899	508.613	534.294	559.923	585.468
CC=CCC#C	1194	80.13	C6H8	hex-4-en-1-yne	14	6	InChI=1S/C6H8/c1-3-5-6-4-2/h1,4,6H,5H2,2H3	InChIKey=JLXNEPDKUYQIPV-UHFFFAOYSA-N	87.86	Pred	-68.12	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	287.343	287.77	309.878	333.234	357.41	382.127	407.176	432.434	457.795	483.191	508.578	533.924	559.216	584.428
C=CC=CC=C	1195	80.13	C6H8	hexa-1,3,5-triene	14	6	InChI=1S/C6H8/c1-3-5-6-4-2/h3-6H,1-2H2	InChIKey=AFVDZBIIBXWASR-UHFFFAOYSA-N	78.5	Exp	-12	Exp	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	239.752	240.229	264.935	291.02	318.012	345.597	373.556	401.75	430.069	458.442	486.812	515.145	543.429	571.644
CC#CC1CC1	1196	80.13	C6H8	prop-1-yn-1-ylcyclopropane	14	6	InChI=1S/C6H8/c1-2-3-6-4-5-6/h6H,4-5H2,1H3	InChIKey=LIWWTIQFDBDUHK-UHFFFAOYSA-N	93.6	Pred	-25.38	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	301.764	302.187	324.301	347.743	372.037	396.888	422.085	447.488	473.003	498.555	524.089	549.591	575.028	600.389
C#CCC1CC1	1197	80.13	C6H8	prop-2-yn-1-ylcyclopropane	14	6	InChI=1S/C6H8/c1-2-3-6-4-5-6/h1,6H,3-5H2	InChIKey=WYQUDTBKJDQONL-UHFFFAOYSA-N	84.48	Pred	-57.6	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	327.941	328.396	352.23	377.437	403.526	430.17	457.158	484.355	511.664	539.006	566.333	593.619	620.842	648
C1=CC12CCC2	1198	80.13	C6H8	spiro[2.3]hex-1-ene	14	6	InChI=1S/C6H8/c1-2-6(3-1)4-5-6/h4-5H,1-3H2	InChIKey=MTADUJBFHBFCHU-UHFFFAOYSA-N	77.37	Pred	-59.74	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	352.333	352.836	379.141	406.94	435.662	464.971	494.63	524.495	554.461	584.462	614.441	644.376	674.244	704.034
C12(CC=C2)CC1	1199	80.13	C6H8	spiro[2.3]hex-4-ene	14	6	InChI=1S/C6H8/c1-2-6(3-1)4-5-6/h1-2H,3-5H2	InChIKey=JYHKXHJIGKWRAV-UHFFFAOYSA-N	77.37	Pred	-59.74	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	319.388	319.888	345.944	373.5	401.98	431.048	460.466	490.085	519.811	549.564	579.297	608.985	638.607	668.149
[H][C@@]12[C@]3([H])C[C@]3([H])[C@]1([H])C2	1200	80.13	C6H8	tricyclo[3.1.0.0(2,4)]hexane	14	6	InChI=1S/C6H8/c1-3-4(1)6-2-5(3)6/h3-6H,1-2H2	InChIKey=CKOTZHFYKVFQTO-UHFFFAOYSA-N	70.17	Pred	-64.17	Pred	N		6	8	0	0	0	0	0	0	0	0	0	0	0	0	0	376.737	377.271	404.963	434.239	464.476	495.297	526.469	557.838	589.307	620.798	652.265	683.681	715.028	746.291
C=C(Cl)(F)	1203	80.4864	C2H2ClF	1-chloro-1-fluoroethene	6	4	InChI=1S/C2H2ClF/c1-2(3)4/h1H2	InChIKey=FPBWSPZHCJXUBL-UHFFFAOYSA-N	-0.84	Pred	-130.11	Pred	N		2	2	0	0	0	1	1	0	0	0	0	0	0	0	0	-156.82	-156.674	-149.017	-141.001	-132.749	-124.337	-115.819	-107.238	-98.606	-89.953	-81.294	-72.631	-63.968	-55.316
C(Cl)=C(F)	1204	80.4864	C2H2ClF	1-chloro-2-fluoroethene	6	4	InChI=1S/C2H2ClF/c3-1-2-4/h1-2H	InChIKey=MTKHTBWXSHYCGS-UHFFFAOYSA-N	17.03	Pred	-119.57	Pred	N		2	2	0	0	0	1	1	0	0	0	0	0	0	0	0	-136.878	-136.733	-129.178	-121.234	-113.025	-104.639	-96.131	-87.547	-78.917	-70.252	-61.584	-52.9	-44.218	-35.546
OC(C)Cl	1205	80.511	C2H5ClO	1-chloroethan-1-ol	9	4	InChI=1S/C2H5ClO/c1-2(3)4/h2,4H,1H3	InChIKey=KJESGYZFVCIMDE-UHFFFAOYSA-N	94.98	Pred	-71.66	Pred	N		2	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-228.136	-227.644	-202.335	-176.215	-149.618	-122.753	-95.759	-68.714	-41.685	-14.705	12.202	39.014	65.733	92.347
OCCCl	1206	80.511	C2H5ClO	2-chloroethan-1-ol	9	4	InChI=1S/C2H5ClO/c3-1-2-4/h4H,1-2H2	InChIKey=SZIFAVKTNFCBPC-UHFFFAOYSA-N	128.6	Exp	-67.5	Exp	N		2	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-195.69	-195.228	-171.541	-146.964	-121.866	-96.466	-70.906	-45.283	-19.666	5.917	31.42	56.845	82.183	107.41
COCCl	1207	80.511	C2H5ClO	chloro(methoxy)methane	9	4	InChI=1S/C2H5ClO/c1-4-2-3/h2H2,1H3	InChIKey=XJUZRXYOEPSWMB-UHFFFAOYSA-N	59.5	Exp	-103.5	Exp	N		2	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-136.707	-136.219	-111.305	-85.471	-59.087	-32.386	-5.528	21.403	48.337	75.231	102.06	128.797	155.449	181.994
NNCCl	1208	80.515	CH5ClN2	(chloromethyl)hydrazine	9	4	InChI=1S/CH5ClN2/c2-1-4-3/h4H,1,3H2	InChIKey=RTVHUKDQTKOHOW-UHFFFAOYSA-N	124.5	Pred	-23.63	Pred	N		1	5	0	0	0	1	0	0	0	2	0	0	0	0	0	70.606	71.235	103.531	136.881	170.842	205.137	239.585	274.082	308.55	342.942	377.227	411.387	445.421	479.316
NC(F)(F)(C)	1212	81.0658	C2H5F2N	1,1-difluoroethan-1-amine	10	5	InChI=1S/C2H5F2N/c1-2(3,4)5/h5H2,1H3	InChIKey=DRMQXMPRWCPJAH-UHFFFAOYSA-N	15.48	Pred	-89.31	Pred	N		2	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-415.998	-415.337	-381.69	-347.15	-312.092	-276.758	-241.3	-205.813	-170.362	-134.981	-99.711	-64.548	-29.514	5.394
CNC(F)(F)	1213	81.0658	C2H5F2N	1,1-difluoro-N-methylmethanamine	10	5	InChI=1S/C2H5F2N/c1-5-2(3)4/h2,5H,1H3	InChIKey=MCAALAIWGSUKNG-UHFFFAOYSA-N	5	Pred	-116.38	Pred	N		2	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-362.202	-361.548	-328.072	-293.545	-258.394	-222.892	-187.218	-151.488	-115.765	-80.104	-44.539	-9.08	26.268	61.488
NC(F)(CF)	1214	81.0658	C2H5F2N	1,2-difluoroethan-1-amine	10	5	InChI=1S/C2H5F2N/c3-1-2(4)5/h2H,1,5H2	InChIKey=FGJYOKRKWGBUKB-UHFFFAOYSA-N	26.12	Pred	-94.91	Pred	N		2	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-343.264	-342.618	-309.539	-275.414	-240.681	-205.6	-170.344	-135.029	-99.724	-64.477	-29.322	5.726	40.66	75.475
NC(C(F)F)	1215	81.0658	C2H5F2N	2,2-difluoroethan-1-amine	10	5	InChI=1S/C2H5F2N/c3-2(4)1-5/h2H,1,5H2	InChIKey=OVRWUZYZECPJOB-UHFFFAOYSA-N	26.12	Pred	-94.91	Pred	N		2	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-358.277	-357.628	-324.419	-290.164	-255.296	-220.076	-184.678	-149.218	-113.766	-78.368	-43.058	-7.858	27.229	62.192
C(F)NC(F)	1216	81.0658	C2H5F2N	bis(fluoromethyl)amine	10	5	InChI=1S/C2H5F2N/c3-1-5-2-4/h5H,1-2H2	InChIKey=ANMWGSAJWUQMSM-UHFFFAOYSA-N	21.33	Pred	-104.11	Pred	N		2	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-316.118	-315.477	-282.682	-248.784	-214.232	-179.31	-144.203	-109.023	-73.85	-38.73	-3.699	31.226	66.035	100.719
C1=CC(=O)N=C1	1217	81.074	C4H3NO	2H-pyrrol-2-one	9	6	InChI=1S/C4H3NO/c6-4-2-1-3-5-4/h1-3H	InChIKey=VIXWGKYSYIBATJ-UHFFFAOYSA-N	187.61	Pred	24.81	Pred	N		4	3	0	0	0	0	0	0	0	1	1	0	0	0	0	126.489	126.738	139.632	153.154	167.058	181.192	195.477	209.837	224.239	238.664	253.076	267.476	281.854	296.201
O=C=C=C=NC	1218	81.074	C4H3NO	3-(methylimino)propa-1,2-dien-1-one	9	6	InChI=1S/C4H3NO/c1-5-3-2-4-6/h1H3	InChIKey=TYRNLNDZPWBIKE-UHFFFAOYSA-N	50.96	Pred	-92.12	Pred	N		4	3	0	0	0	0	0	0	0	1	1	0	0	0	0	137.456	137.627	146.419	155.557	164.936	174.492	184.171	193.922	203.72	213.544	223.362	233.18	242.977	252.752
C1=CN=CC1=O	1219	81.074	C4H3NO	3H-pyrrol-3-one	9	6	InChI=1S/C4H3NO/c6-4-1-2-5-3-4/h1-3H	InChIKey=INTJZENRAYCATA-UHFFFAOYSA-N	150.84	Pred	-3.74	Pred	N		4	3	0	0	0	0	0	0	0	1	1	0	0	0	0	133.85	134.098	146.935	160.397	174.237	188.31	202.521	216.819	231.153	245.508	259.854	274.178	288.486	302.76
O=C=NCC#C	1220	81.074	C4H3NO	3-isocyanatoprop-1-yne	9	6	InChI=1S/C4H3NO/c1-2-3-5-4-6/h1H,3H2	InChIKey=SHPPDIBKHYVIKL-UHFFFAOYSA-N	100.64	Pred	-25.64	Pred	N		4	3	0	0	0	0	0	0	0	1	1	0	0	0	0	180.557	180.747	190.508	200.626	210.978	221.495	232.114	242.797	253.512	264.238	274.958	285.666	296.352	307.014
N#CC#CCO	1221	81.074	C4H3NO	4-hydroxybut-2-ynenitrile	9	6	InChI=1S/C4H3NO/c5-3-1-2-4-6/h6H,4H2	InChIKey=KSMNKZULGQZFCH-UHFFFAOYSA-N	215.06	Pred	32.33	Pred	N		4	3	0	0	0	0	0	0	0	1	1	0	0	0	0	191.072	191.263	201.241	211.536	222.049	232.708	243.472	254.287	265.14	276.008	286.864	297.711	308.544	319.344
N#C\C=C/C=O	1222	81.074	C4H3NO	4-oxobut-2-enenitrile	9	6	InChI=1S/C4H3NO/c5-3-1-2-4-6/h1-2,4H	InChIKey=KLGZZUFCTPLCSG-UHFFFAOYSA-N	182.63	Pred	-21.72	Pred	N		4	3	0	0	0	0	0	0	0	1	1	0	0	0	0	87.043	87.239	97.269	107.727	118.479	129.423	140.492	151.634	162.821	174.026	185.224	196.417	207.584	218.725
N#CC(=O)C=C	1223	81.074	C4H3NO	acryloyl cyanide	9	6	InChI=1S/C4H3NO/c1-2-4(6)3-5/h2H,1H2	InChIKey=MJDVPXPHTLECMC-UHFFFAOYSA-N	162.26	Pred	-22.04	Pred	N		4	3	0	0	0	0	0	0	0	1	1	0	0	0	0	95.199	95.407	106.08	117.151	128.475	139.975	151.585	163.269	174.983	186.71	198.429	210.14	221.822	233.478
C1=CN=NN=C1	1226	81.078	C3H3N3	1,2,3-triazine	9	6	InChI=1S/C3H3N3/c1-2-4-6-5-3-1/h1-3H	InChIKey=JYEUMXHLPRZUAT-UHFFFAOYSA-N	184.15	Pred	15.13	Pred	N		3	3	0	0	0	0	0	0	0	3	0	0	0	0	0	376.422	376.843	398.701	421.415	444.605	468.052	491.626	515.245	538.855	562.435	585.947	609.403	632.78	656.082
N1=NC=CN=C1	1227	81.078	C3H3N3	1,2,4-triazine	9	6	InChI=1S/C3H3N3/c1-2-5-6-3-4-1/h1-3H	InChIKey=FYADHXFMURLYQI-UHFFFAOYSA-N	184.15	Pred	15.13	Pred	N		3	3	0	0	0	0	0	0	0	3	0	0	0	0	0	350.343	350.766	372.55	395.174	418.258	441.6	465.054	488.548	512.033	535.482	558.866	582.181	605.419	628.582
N1=CN=CN=C1	1228	81.078	C3H3N3	1,3,5-triazine	9	6	InChI=1S/C3H3N3/c1-4-2-6-3-5-1/h1-3H	InChIKey=JIHQDMXYYFUGFV-UHFFFAOYSA-N	114	Exp	86	Exp	Y	(DNP 2017)	3	3	0	0	0	0	0	0	0	3	0	0	0	0	0	292.33	292.778	315.837	339.74	364.115	388.739	413.48	438.267	463.039	487.771	512.445	537.039	561.569	586.012
C(#N)C(C#N)N	1229	81.078	C3H3N3	2-aminomalononitrile	9	6	InChI=1S/C3H3N3/c4-1-3(6)2-5/h3H,6H2	InChIKey=GXDKXRIMUVUELI-UHFFFAOYSA-N	226.28	Pred	33.56	Pred	N		3	3	0	0	0	0	0	0	0	3	0	0	0	0	0	356.839	357.206	375.86	394.941	414.266	433.723	453.24	472.76	492.267	511.727	531.125	550.467	569.734	588.928
N=C/1/N=C\C=N\1	1230	81.078	C3H3N3	2H-imidazol-2-imine	9	6	InChI=1S/C3H3N3/c4-3-5-1-2-6-3/h1-2,4H	InChIKey=PFRDRCIPKPEULG-UHFFFAOYSA-N	170.77	Pred	16.62	Pred	N		3	3	0	0	0	0	0	0	0	3	0	0	0	0	0	443.351	443.766	465.054	487.037	509.381	531.91	554.52	577.14	599.738	622.28	644.758	667.158	689.478	711.72
[N-]=[N+]=NCC#C	1231	81.078	C3H3N3	3-azidoprop-1-yne	9	6	InChI=1S/C3H3N3/c1-2-3-5-6-4/h1H,3H2	InChIKey=KNKSFTKZKDBSMH-UHFFFAOYSA-N	355.36	Pred	139.6	Pred	N		3	3	0	0	0	0	0	0	0	3	0	0	0	0	0	612.959	613.329	632.05	651.229	670.655	690.217	709.837	729.462	749.064	768.617	788.112	807.542	826.895	846.176
O=S(O)N	1232	81.089	H3NO2S	sulfuramidous acid	7	4	InChI=1S/H3NO2S/c1-4(2)3/h1H2,(H,2,3)	InChIKey=JXUFISIHEZOBPI-UHFFFAOYSA-N	594.49	Pred	256.74	Pred	N		0	3	0	0	0	0	0	0	0	1	2	0	1	0	0	-266.701	-266.242	-242.812	-218.256	-193.206	-167.91	-142.497	-115.967	-84.563	-53.311	-22.214	8.728	39.526	70.174
C1C2(CC=C2)N1	1233	81.118	C5H7N	1-azaspiro[2.3]hex-4-ene	13	6	InChI=1S/C5H7N/c1-2-5(3-1)4-6-5/h1-2,6H,3-4H2	InChIKey=SJDCFTAVLQRWID-UHFFFAOYSA-N	116.29	Pred	-1.5	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	358.286	358.843	387.778	418.075	449.191	480.802	512.684	544.718	576.806	608.884	640.909	672.865	704.735	736.505
CN1C=CC=C1	1234	81.118	C5H7N	1-methyl-1H-pyrrole	13	6	InChI=1S/C5H7N/c1-6-4-2-3-5-6/h2-5H,1H3	InChIKey=OXHNLMTVIGZXSG-UHFFFAOYSA-N	115	Exp	-53.02	Pred	Y	(The Good Scents Company , Wishart et al. 2013, de Lacy Costello et al. 2014)	5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	184.098	184.641	212.845	242.464	272.96	303.997	335.357	366.891	398.501	430.126	461.711	493.23	524.68	556.036
C#CCC1CN1	1235	81.118	C5H7N	2-(prop-2-yn-1-yl)aziridine	13	6	InChI=1S/C5H7N/c1-2-3-5-4-6-5/h1,5-6H,3-4H2	InChIKey=IGFCWHMADFWYIN-UHFFFAOYSA-N	122.98	Pred	0.52	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	360.636	361.143	387.491	415.095	443.48	472.343	501.481	530.766	560.118	589.473	618.776	648.021	677.18	706.249
C=CCC1=CN1	1236	81.118	C5H7N	2-allyl-1H-azirine	13	6	InChI=1S/C5H7N/c1-2-3-5-4-6-5/h2,4,6H,1,3H2	InChIKey=CDRTYQJIBGTDOU-UHFFFAOYSA-N	120.88	Pred	-15.7	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	393	393.505	419.627	446.96	475.037	503.578	532.388	561.338	590.345	619.346	648.296	677.18	705.981	734.681
N#CCC1CC1	1237	81.118	C5H7N	2-cyclopropylacetonitrile	13	6	InChI=1S/C5H7N/c6-4-3-5-1-2-5/h5H,1-3H2	InChIKey=FAUQRRGKJKMEIW-UHFFFAOYSA-N	146.76	Pred	-36.05	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	228.24	228.745	254.901	282.343	310.569	339.285	368.286	397.44	426.657	455.873	485.042	514.156	543.184	572.113
CC1(C#C)CN1	1238	81.118	C5H7N	2-ethynyl-2-methylaziridine	13	6	InChI=1S/C5H7N/c1-3-5(2)4-6-5/h1,6H,4H2,2H3	InChIKey=YIPCBUODEBOENO-UHFFFAOYSA-N	110.64	Pred	8.87	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	363.705	364.225	391.05	419.013	447.676	476.769	506.099	535.561	565.066	594.555	623.993	653.361	682.638	711.821
CC1C(C#C)N1	1239	81.118	C5H7N	2-ethynyl-3-methylaziridine	13	6	InChI=1S/C5H7N/c1-3-5-4(2)6-5/h1,4-6H,2H3	InChIKey=PSDDUPWVMIMVBZ-UHFFFAOYSA-N	116.23	Pred	-3.57	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	355.356	355.875	382.684	410.693	439.434	468.639	498.1	527.703	557.356	587.009	616.613	646.152	675.604	704.961
C#CC1NCC1	1240	81.118	C5H7N	2-ethynylazetidine	13	6	InChI=1S/C5H7N/c1-2-5-3-4-6-5/h1,5-6H,3-4H2	InChIKey=ZZDARAJSBNOCGZ-UHFFFAOYSA-N	125.1	Pred	-0.62	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	338.826	339.365	367.32	396.632	426.768	457.416	488.358	519.461	550.64	581.825	612.968	644.052	675.06	705.969
CC1=CC=CN1	1241	81.118	C5H7N	2-methyl-1H-pyrrole	13	6	InChI=1S/C5H7N/c1-5-3-2-4-6-5/h2-4,6H,1H3	InChIKey=TVCXVUHHCUYLGX-UHFFFAOYSA-N	147	Exp	-35.6	Exp	Y	(de Lacy Costello et al. 2014)	5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	151.157	151.698	179.602	208.872	238.993	269.635	300.59	331.709	362.904	394.109	425.272	456.376	487.4	518.33
CC(N1)=C1C=C	1242	81.118	C5H7N	2-methyl-3-vinyl-1H-azirine	13	6	InChI=1S/C5H7N/c1-3-5-4(2)6-5/h3,6H,1H2,2H3	InChIKey=JYFUXVIXQPWHAV-UHFFFAOYSA-N	118.88	Pred	-10.02	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	372.619	373.113	398.734	425.475	452.922	480.809	508.952	537.228	565.553	593.868	622.135	650.328	678.434	706.439
N#C/C(C)=C/C	1243	81.118	C5H7N	2-methylbut-2-enenitrile	13	6	InChI=1S/C5H7N/c1-3-5(2)4-6/h3H,1-2H3	InChIKey=IHXNSHZBFXGOJM-UHFFFAOYSA-N	143.75	Pred	-55.41	Pred	Y	(de Lacy Costello et al. 2014)	5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	170.796	171.278	196.009	221.834	248.356	275.32	302.541	329.902	357.312	384.722	412.083	439.378	466.589	493.702
N#CC(C=C)C	1244	81.118	C5H7N	2-methylbut-3-enenitrile	13	6	InChI=1S/C5H7N/c1-3-5(2)4-6/h3,5H,1H2,2H3	InChIKey=WBAXCOMEMKANRN-UHFFFAOYSA-N	127.61	Pred	-58.98	Pred	Y	(de Lacy Costello et al. 2014)	5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	209.065	209.553	234.854	261.282	288.423	316.009	343.852	371.842	399.886	427.93	455.923	483.852	511.7	539.455
N#CC1C(C)C1	1245	81.118	C5H7N	2-methylcyclopropane-1-carbonitrile	13	6	InChI=1S/C5H7N/c1-4-2-5(4)3-6/h4-5H,2H2,1H3	InChIKey=MWIZMXFPLVYCEB-UHFFFAOYSA-N	140.28	Pred	-40.06	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	227.735	228.256	255.135	283.237	312.096	341.416	371.004	400.744	430.537	460.324	490.066	519.744	549.337	578.832
C#CC1CNC1	1246	81.118	C5H7N	3-ethynylazetidine	13	6	InChI=1S/C5H7N/c1-2-5-3-6-4-5/h1,5-6H,3-4H2	InChIKey=SOXIPNKHMJEZMN-UHFFFAOYSA-N	125.1	Pred	-0.62	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	338.766	339.309	367.241	396.527	426.642	457.269	488.192	519.276	550.44	581.603	612.733	643.795	674.781	705.679
CC1=CNC=C1	1247	81.118	C5H7N	3-methyl-1H-pyrrole	13	6	InChI=1S/C5H7N/c1-5-2-3-6-4-5/h2-4,6H,1H3	InChIKey=FEKWWZCCJDUWLY-UHFFFAOYSA-N	143	Exp	-48.4	Exp	Y	(de Lacy Costello et al. 2014)	5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	153.298	153.835	181.687	210.923	241.01	271.63	302.564	333.672	364.85	396.045	427.201	458.294	489.311	520.243
N#CC=C(C)C	1248	81.118	C5H7N	3-methylbut-2-enenitrile	13	6	InChI=1S/C5H7N/c1-5(2)3-4-6/h3H,1-2H3	InChIKey=AUGKLUNRHYPDAM-UHFFFAOYSA-N	143.75	Pred	-55.41	Pred	Y	(Gu et al. 2013)	5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	161.937	162.428	187.578	213.826	240.764	268.139	295.765	323.532	351.352	379.166	406.928	434.624	462.239	489.75
N#CCC(C)=C	1249	81.118	C5H7N	3-methylbut-3-enenitrile	13	6	InChI=1S/C5H7N/c1-5(2)3-4-6/h1,3H2,2H3	InChIKey=OIQDAVBXDLGCID-UHFFFAOYSA-N	135.14	Pred	-56.27	Pred	Y	(Gols et al. 2011, de Lacy Costello et al. 2014)	5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	196.524	197.003	221.854	247.823	274.498	301.611	328.976	356.487	384.048	411.603	439.107	466.545	493.896	521.154
C1(N2)=C2CCC1	1250	81.118	C5H7N	6-azabicyclo[3.1.0]hex-1(5)-ene	13	6	InChI=1S/C5H7N/c1-2-4-5(3-1)6-4/h6H,1-3H2	InChIKey=WXMZMLYVDDJDFS-UHFFFAOYSA-N	131.22	Pred	5.55	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	519.714	520.265	548.859	578.867	609.743	641.15	672.863	704.744	736.693	768.645	800.558	832.402	864.159	895.825
C1(CC=C2)C2N1	1251	81.118	C5H7N	6-azabicyclo[3.1.0]hex-2-ene	13	6	InChI=1S/C5H7N/c1-2-4-5(3-1)6-4/h1-2,4-6H,3H2	InChIKey=LNLGDPVGJGHNII-UHFFFAOYSA-N	121.83	Pred	-13.95	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	300.76	301.334	331.199	362.574	394.862	427.701	460.86	494.193	527.606	561.019	594.396	627.709	660.946	694.084
N#CC1CCC1	1252	81.118	C5H7N	cyclobutanecarbonitrile	13	6	InChI=1S/C5H7N/c6-4-5-2-1-3-5/h5H,1-3H2	InChIKey=GFBLFDSCAKHHGX-UHFFFAOYSA-N	149.6	Exp	-37.21	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	225.22	225.76	253.842	283.309	313.621	344.453	375.587	406.891	438.262	469.649	500.989	532.268	563.467	594.578
NC(C=C1)(C=C1)	1253	81.118	C5H7N	cyclopenta-2,4-dien-1-amine	13	6	InChI=1S/C5H7N/c6-5-3-1-2-4-5/h1-5H,6H2	InChIKey=BYPDAAZBLBEWNV-UHFFFAOYSA-N	126.07	Pred	-35.71	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	253.463	253.998	281.549	310.45	340.186	370.43	400.976	431.691	462.473	493.266	524.018	554.71	585.326	615.848
[C-]#[N+]C1CCC1	1254	81.118	C5H7N	isocyanocyclobutane	13	6	InChI=1S/C5H7N/c1-6-5-3-2-4-5/h5H,2-4H2	InChIKey=VNYCNUUHLFKQGU-UHFFFAOYSA-N	29.04	Pred	-102.12	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	255.73	256.268	284.011	313.102	343.013	373.433	404.136	434.997	465.922	496.847	527.72	558.527	589.251	619.88
NC(C#C)C=C	1255	81.118	C5H7N	pent-1-en-4-yn-3-amine	13	6	InChI=1S/C5H7N/c1-3-5(6)4-2/h1,4-5H,2,6H2	InChIKey=HYLVUBKRKDGNNJ-UHFFFAOYSA-N	103.96	Pred	-33.27	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	328.793	329.284	354.66	381.1	408.213	435.747	463.537	491.46	519.437	547.416	575.343	603.215	630.998	658.697
CC/C=C\C#N	1256	81.118	C5H7N	pent-2-enenitrile	13	6	InChI=1S/C5H7N/c1-2-3-4-5-6/h3-4H,2H2,1H3	InChIKey=ISBHMJZRKAFTGE-UHFFFAOYSA-N	149.81	Pred	-46.66	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	191.852	192.334	217.338	243.53	270.48	297.906	325.612	353.476	381.407	409.348	437.24	465.073	492.827	520.491
C/C=C/CC#N	1257	81.118	C5H7N	pent-3-enenitrile	13	6	InChI=1S/C5H7N/c1-2-3-4-5-6/h2-3H,4H2,1H3	InChIKey=UVKXJAUUKPDDNW-UHFFFAOYSA-N	149.81	Pred	-46.66	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	197.443	197.926	222.835	248.913	275.727	303.01	330.569	358.283	386.059	413.838	441.578	469.246	496.844	524.343
C=CCCC#N	1258	81.118	C5H7N	pent-4-enenitrile	13	6	InChI=1S/C5H7N/c1-2-3-4-5-6/h2H,1,3-4H2	InChIKey=CFEYBLWMNFZOPB-UHFFFAOYSA-N	140	Exp	-47.49	Pred	N		5	7	0	0	0	0	0	0	0	1	0	0	0	0	0	208.195	208.688	234.062	260.645	287.999	315.832	343.948	372.227	400.57	428.922	457.23	485.479	513.65	541.733
NOCCl	1264	81.499	CH4ClNO	O-(chloromethyl)hydroxylamine	8	4	InChI=1S/CH4ClNO/c2-1-4-3/h1,3H2	InChIKey=NWGDDEBNJMFQME-UHFFFAOYSA-N	105.01	Pred	-44.53	Pred	N		1	4	0	0	0	1	0	0	0	1	1	0	0	0	0	-23.549	-23.005	4.794	33.356	62.351	91.569	120.884	150.214	179.498	208.714	237.838	266.854	295.76	324.555
O=P(O)O	1267	81.9948	H3O3P	phosphonic acid	7	4	InChI=1S/H3O3P/c1-4(2)3/h4H,(H2,1,2,3)	InChIKey=ABLZXFCXXLZCGV-UHFFFAOYSA-N	480	Pred	90.27	Pred	N		0	3	0	0	0	0	0	0	0	0	3	1	0	0	0	-799.756	-799.275	-774.585	-749.25	-723.616	-697.843	-672.022	-646.223	-620.47	-594.785	-568.11	-537.38	-506.519	-475.951
C(F)=C(F)(F)	1269	82.0252	C2HF3	1,1,2-trifluoroethene	6	5	InChI=1S/C2HF3/c3-1-2(4)5/h1H	InChIKey=MIZLGWKEZAPEFJ-UHFFFAOYSA-N	-51	Exp	-78	Exp	N		2	1	0	0	0	0	3	0	0	0	0	0	0	0	0	-461.145	-460.971	-452.046	-442.865	-433.515	-424.037	-414.483	-404.876	-395.237	-385.573	-375.902	-366.232	-356.552	-346.883
C#CPC#C	1270	82.0418	C4H3P	diethynylphosphane	8	5	InChI=1S/C4H3P/c1-3-5-4-2/h1-2,5H	InChIKey=LHVNTSSULCQERE-UHFFFAOYSA-N	80.89	Pred	-47.9	Pred	N		4	3	0	0	0	0	0	0	0	0	0	1	0	0	0	387.56	387.467	383.184	379.251	375.566	372.086	368.781	365.616	362.572	359.619	357.824	360.232	362.923	365.469
OC(F)(F)(C)	1271	82.0498	C2H4F2O	1,1-difluoroethan-1-ol	9	5	InChI=1S/C2H4F2O/c1-2(3,4)5/h5H,1H3	InChIKey=VUYQBMXVCZBVHP-UHFFFAOYSA-N	23.63	Pred	-98.15	Pred	N		2	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-662.556	-662.017	-634.644	-606.57	-578.106	-549.434	-520.662	-491.877	-463.116	-434.422	-405.81	-377.291	-348.865	-320.543
OC(F)(CF)	1272	82.0498	C2H4F2O	1,2-difluoroethan-1-ol	9	5	InChI=1S/C2H4F2O/c3-1-2(4)5/h2,5H,1H2	InChIKey=CQAOHQIWYUYWRH-UHFFFAOYSA-N	46.38	Pred	-100.22	Pred	N		2	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-568.915	-568.389	-541.55	-513.927	-485.848	-457.513	-429.059	-400.564	-372.095	-343.665	-315.319	-287.058	-258.896	-230.829
OC(C(F)F)	1273	82.0498	C2H4F2O	2,2-difluoroethan-1-ol	9	5	InChI=1S/C2H4F2O/c3-2(4)1-5/h2,5H,1H2	InChIKey=VOGSDFLJZPNWHY-UHFFFAOYSA-N	95.5	Exp	-28.2	Exp	N		2	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-578.004	-577.478	-550.663	-523.065	-495.004	-466.688	-438.255	-409.778	-381.315	-352.906	-324.569	-296.321	-268.159	-240.107
COC(F)(F)	1274	82.0498	C2H4F2O	difluoro(methoxy)methane	9	5	InChI=1S/C2H4F2O/c1-5-2(3)4/h2H,1H3	InChIKey=CGZAMBNIGLUBRY-UHFFFAOYSA-N	-18.05	Pred	-138.33	Pred	N		2	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-586.045	-585.5	-557.605	-528.885	-499.683	-470.204	-440.596	-410.935	-381.288	-351.688	-322.16	-292.717	-263.36	-234.111
C(F)OC(F)	1275	82.0498	C2H4F2O	fluoro(fluoromethoxy)methane	9	5	InChI=1S/C2H4F2O/c3-1-5-2-4/h1-2H2	InChIKey=SGAMQLNREKTWEK-UHFFFAOYSA-N	-1.26	Pred	-125.93	Pred	N		2	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-543.626	-543.076	-515.085	-486.183	-456.747	-427.006	-397.108	-367.15	-337.188	-307.273	-277.424	-247.658	-217.98	-188.4
NNC(F)(F)	1276	82.0538	CH4F2N2	(difluoromethyl)hydrazine	9	5	InChI=1S/CH4F2N2/c2-1(3)5-4/h1,5H,4H2	InChIKey=USKHLWZYZGOYNL-UHFFFAOYSA-N	48.96	Pred	-67.55	Pred	N		1	4	0	0	0	0	2	0	0	2	0	0	0	0	0	-274.615	-273.907	-238.003	-201.176	-163.828	-126.215	-88.48	-50.741	-13.049	24.557	62.044	99.405	136.634	173.725
O=CC#CC=O	1277	82.058	C4H2O2	but-2-ynedial	8	6	InChI=1S/C4H2O2/c5-3-1-2-4-6/h3-4H	InChIKey=AZEBXWRLBFPUTO-UHFFFAOYSA-N	160.17	Pred	15.82	Pred	N		4	2	0	0	0	0	0	0	0	0	2	0	0	0	0	26.261	26.346	30.723	35.313	40.072	44.959	49.949	55.014	60.136	65.293	70.472	75.674	80.877	86.095
O=C1\C=C/C1=O	1279	82.058	C4H2O2	cyclobut-3-ene-1,2-dione	8	6	InChI=1S/C4H2O2/c5-3-1-2-4(3)6/h1-2H	InChIKey=RGBVWCQARBEPPW-UHFFFAOYSA-N	171.52	Pred	2.01	Pred	N		4	2	0	0	0	0	0	0	0	0	2	0	0	0	0	-8.97	-8.842	-2.353	4.411	11.344	18.401	25.542	32.739	39.982	47.241	54.515	61.799	69.082	76.362
O=C/1/N=C\C=N\1	1280	82.062	C3H2N2O	2H-imidazol-2-one	8	6	InChI=1S/C3H2N2O/c6-3-4-1-2-5-3/h1-2H	InChIKey=WZELXJBMMZFDDU-UHFFFAOYSA-N	163.32	Pred	13.65	Pred	N		3	2	0	0	0	0	0	0	0	2	1	0	0	0	0	225.71	226.015	241.602	257.638	273.903	290.281	306.712	323.147	339.568	355.963	372.303	388.603	404.848	421.047
O=C1N=NC=C1	1281	82.062	C3H2N2O	3H-pyrazol-3-one	8	6	InChI=1S/C3H2N2O/c6-3-1-2-4-5-3/h1-2H	InChIKey=JEXVQSWXXUJEMA-UHFFFAOYSA-N	200.53	Pred	31.07	Pred	N		3	2	0	0	0	0	0	0	0	2	1	0	0	0	0	291.38	291.676	306.786	322.357	338.168	354.104	370.098	386.101	402.098	418.069	433.992	449.876	465.71	481.501
O=C/1/C=N\C=N\1	1282	82.062	C3H2N2O	4H-imidazol-4-one	8	6	InChI=1S/C3H2N2O/c6-3-1-4-2-5-3/h1-2H	InChIKey=JLXZMLLNPNOODV-UHFFFAOYSA-N	200.53	Pred	31.07	Pred	N		3	2	0	0	0	0	0	0	0	2	1	0	0	0	0	225.709	226.005	241.126	256.694	272.497	288.42	304.392	320.368	336.331	352.261	368.144	383.986	399.772	415.504
O=C/1/C=N\N=C\1	1283	82.062	C3H2N2O	4H-pyrazol-4-one	8	6	InChI=1S/C3H2N2O/c6-3-1-4-5-2-3/h1-2H	InChIKey=OYODOQNYJLSLJE-UHFFFAOYSA-N	164.76	Pred	6.5	Pred	N		3	2	0	0	0	0	0	0	0	2	1	0	0	0	0	298.231	298.535	314.067	330.051	346.265	362.607	378.995	395.392	411.769	428.117	444.42	460.677	476.884	493.04
[N-]=[N+]=NCC#N	1284	82.066	C2H2N4	2-azidoacetonitrile	8	6	InChI=1S/C2H2N4/c3-1-2-5-6-4/h2H2	InChIKey=SOUAUNWBTJIQRT-UHFFFAOYSA-N	386.25	Pred	155.38	Pred	N		2	2	0	0	0	0	0	0	0	4	0	0	0	0	0	515.541	515.955	536.867	558.148	579.603	601.124	622.638	644.108	665.515	686.848	708.08	729.231	750.282	771.243
N#CNNC#N	1285	82.066	C2H2N4	hydrazine-1,2-dicarbonitrile	8	6	InChI=1S/C2H2N4/c3-1-5-6-2-4/h5-6H	InChIKey=QVNJUFBAXGKRJY-UHFFFAOYSA-N	238.96	Pred	42.06	Pred	N		2	2	0	0	0	0	0	0	0	4	0	0	0	0	0	490.825	491.221	511.429	532.011	552.766	573.6	594.439	615.234	635.97	656.635	677.206	697.696	718.093	738.399
O=S(O)O	1286	82.073	H2O3S	sulfurous acid	6	4	InChI=1S/H2O3S/c1-4(2)3/h(H2,1,2,3)	InChIKey=LSNNMFCWUKXFEE-UHFFFAOYSA-N	615.71	Pred	264.33	Pred	Y	ref	0	2	0	0	0	0	0	0	0	0	3	0	1	0	0	-476.921	-476.559	-458.056	-438.656	-418.891	-398.956	-378.938	-357.819	-331.829	-305.982	-280.266	-254.685	-229.221	-203.877
FC#CC1=CC1	1287	82.0774	C5H3F	1-(fluoroethynyl)cycloprop-1-ene	9	6	InChI=1S/C5H3F/c6-4-3-5-1-2-5/h1H,2H2	InChIKey=WUQBXKGLPUYTIZ-UHFFFAOYSA-N	79.7	Pred	-26.01	Pred	N		5	3	0	0	0	0	1	0	0	0	0	0	0	0	0	340.8	340.823	342.273	344.057	346.105	348.363	350.782	353.331	355.974	358.701	361.471	364.285	367.137	370.007
FC(C1)=C1C#C	1288	82.0774	C5H3F	1-ethynyl-2-fluorocycloprop-1-ene	9	6	InChI=1S/C5H3F/c1-2-4-3-5(4)6/h1H,3H2	InChIKey=YQTJYBCGSYNYSS-UHFFFAOYSA-N	68.22	Pred	-52.67	Pred	N		5	3	0	0	0	0	1	0	0	0	0	0	0	0	0	329.051	329.082	330.963	333.195	335.691	338.399	341.268	344.262	347.358	350.527	353.749	357.004	360.3	363.62
C#CC1=CC1F	1289	82.0774	C5H3F	1-ethynyl-3-fluorocycloprop-1-ene	9	6	InChI=1S/C5H3F/c1-2-4-3-5(4)6/h1,3,5H	InChIKey=DWJKRDNGZVMZHI-UHFFFAOYSA-N	63.07	Pred	-62.55	Pred	N		5	3	0	0	0	0	1	0	0	0	0	0	0	0	0	302.719	302.755	304.746	307.111	309.743	312.589	315.591	318.711	321.926	325.208	328.542	331.914	335.307	338.73
C(C)#C(C#CF)	1290	82.0774	C5H3F	1-fluoropenta-1,3-diyne	9	6	InChI=1S/C5H3F/c1-2-3-4-5-6/h1H3	InChIKey=VYYBGLKUHAJQNB-UHFFFAOYSA-N	85.1	Pred	10.88	Pred	N		5	3	0	0	0	0	1	0	0	0	0	0	0	0	0	277.678	277.733	280.687	283.91	287.374	291.047	294.894	298.873	302.963	307.134	311.368	315.65	319.972	324.329
C(C#C)(C#CF)	1291	82.0774	C5H3F	1-fluoropenta-1,4-diyne	9	6	InChI=1S/C5H3F/c1-2-3-4-5-6/h1H,3H2	InChIKey=JYRILDTWPLASHQ-UHFFFAOYSA-N	75.86	Pred	-21.38	Pred	N		5	3	0	0	0	0	1	0	0	0	0	0	0	0	0	299.79	299.804	300.746	302.084	303.728	305.618	307.703	309.937	312.29	314.734	317.242	319.803	322.407	325.05
FC#CC1C=C1	1292	82.0774	C5H3F	3-(fluoroethynyl)cycloprop-1-ene	9	6	InChI=1S/C5H3F/c6-4-3-5-1-2-5/h1-2,5H	InChIKey=MNZPKARPWHJYDC-UHFFFAOYSA-N	74.62	Pred	-35.87	Pred	N		5	3	0	0	0	0	1	0	0	0	0	0	0	0	0	347.598	347.622	349.184	351.092	353.258	355.632	358.162	360.813	363.562	366.378	369.242	372.146	375.079	378.045
FC1=CC1C#C	1293	82.0774	C5H3F	3-ethynyl-1-fluorocycloprop-1-ene	9	6	InChI=1S/C5H3F/c1-2-4-3-5(4)6/h1,3-4H	InChIKey=LCFZZGTXQXCRTG-UHFFFAOYSA-N	63.07	Pred	-62.55	Pred	N		5	3	0	0	0	0	1	0	0	0	0	0	0	0	0	336.465	336.482	337.66	339.174	340.938	342.9	345.012	347.244	349.565	351.953	354.387	356.864	359.363	361.893
FC1(C#C)C=C1	1294	82.0774	C5H3F	3-ethynyl-3-fluorocycloprop-1-ene	9	6	InChI=1S/C5H3F/c1-2-5(6)3-4-5/h1,3-4H	InChIKey=YFMYEMDXNLPNTH-UHFFFAOYSA-N	51.77	Pred	-60.16	Pred	N		5	3	0	0	0	0	1	0	0	0	0	0	0	0	0	309.447	309.486	311.555	313.946	316.558	319.358	322.288	325.323	328.439	331.613	334.83	338.075	341.351	344.642
C(F)(C#C)(C#C)	1295	82.0774	C5H3F	3-fluoropenta-1,4-diyne	9	6	InChI=1S/C5H3F/c1-3-5(6)4-2/h1-2,5H	InChIKey=HRBFIVXHCUJIAU-UHFFFAOYSA-N	51.11	Pred	-65.67	Pred	N		5	3	0	0	0	0	1	0	0	0	0	0	0	0	0	279.021	279.046	280.424	282.113	284.041	286.165	288.445	290.84	293.335	295.9	298.51	301.168	303.854	306.569
C(CF)#C(C#C)	1296	82.0774	C5H3F	5-fluoropenta-1,3-diyne	9	6	InChI=1S/C5H3F/c1-2-3-4-5-6/h1H,5H2	InChIKey=FEWMAAOGDBMJPQ-UHFFFAOYSA-N	75.86	Pred	-21.38	Pred	N		5	3	0	0	0	0	1	0	0	0	0	0	0	0	0	260.891	260.915	262.301	264.051	266.087	268.35	270.8	273.386	276.084	278.867	281.708	284.594	287.521	290.482
C#CC1(O)CC1	1297	82.102	C5H6O	1-ethynylcyclopropan-1-ol	12	6	InChI=1S/C5H6O/c1-2-5(6)3-4-5/h1,6H,3-4H2	InChIKey=QPACLFFIDGQFRT-UHFFFAOYSA-N	118.66	Pred	-10.9	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	134.786	135.181	155.719	177.109	199.026	221.269	243.705	266.242	288.826	311.402	333.943	356.437	378.869	401.231
COC=CC#C	1298	82.102	C5H6O	1-methoxybut-1-en-3-yne	12	6	InChI=1S/C5H6O/c1-3-4-5-6-2/h1,4-5H,2H3	InChIKey=VTWTUVLDYHBQTC-UHFFFAOYSA-N	88.81	Pred	-62.37	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	121.588	121.967	141.364	161.644	182.496	203.723	225.169	246.754	268.399	290.057	311.694	333.291	354.834	376.309
C1C2(CC=C2)O1	1299	82.102	C5H6O	1-oxaspiro[2.3]hex-4-ene	12	6	InChI=1S/C5H6O/c1-2-5(3-1)4-6-5/h1-2H,3-4H2	InChIKey=WXTUQNHENUFZMS-UHFFFAOYSA-N	84.05	Pred	-50.14	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	153.672	154.107	176.525	200.065	224.284	248.927	273.813	298.833	323.911	349	374.064	399.077	424.027	448.914
C#CCC1CO1	1300	82.102	C5H6O	2-(prop-2-yn-1-yl)oxirane	12	6	InChI=1S/C5H6O/c1-2-3-5-4-6-5/h1,5H,3-4H2	InChIKey=OVSJEFPNKYVHJZ-UHFFFAOYSA-N	91.09	Pred	-48.02	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	153.543	153.903	172.697	192.511	212.962	233.815	254.912	276.145	297.443	318.757	340.05	361.299	382.495	403.63
C=CCC1=CO1	1301	82.102	C5H6O	2-allyloxirene	12	6	InChI=1S/C5H6O/c1-2-3-5-4-6-5/h2,4H,1,3H2	InChIKey=NWKPGNPUQQAAFB-UHFFFAOYSA-N	88.88	Pred	-64.27	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	203.416	203.777	222.294	241.706	261.681	282.015	302.561	323.226	343.942	364.659	385.347	405.979	426.563	447.07
O=CC=C1CC1	1302	82.102	C5H6O	2-cyclopropylideneacetaldehyde	12	6	InChI=1S/C5H6O/c6-4-3-5-1-2-5/h3-4H,1-2H2	InChIKey=DZHDPYWCZZJOSY-UHFFFAOYSA-N	122.86	Pred	-47.22	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	65.605	66.011	86.844	108.727	131.27	154.235	177.456	200.82	224.262	247.718	271.152	294.547	317.887	341.163
CC1(C#C)CO1	1303	82.102	C5H6O	2-ethynyl-2-methyloxirane	12	6	InChI=1S/C5H6O/c1-3-5(2)4-6-5/h1H,4H2,2H3	InChIKey=FOEJSKSCKIOALZ-UHFFFAOYSA-N	78.11	Pred	-39.86	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	155.957	156.355	176.864	198.286	220.267	242.605	265.154	287.819	310.537	333.261	355.948	378.592	401.175	423.688
CC1C(C#C)O1	1304	82.102	C5H6O	2-ethynyl-3-methyloxirane	12	6	InChI=1S/C5H6O/c1-3-5-4(2)6-5/h1,4-5H,2H3	InChIKey=TXLOJCYJMNYENV-UHFFFAOYSA-N	83.99	Pred	-52.22	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	154.739	155.135	175.568	196.952	218.933	241.295	263.877	286.59	309.358	332.139	354.891	377.601	400.253	422.837
C#CC1OCC1	1305	82.102	C5H6O	2-ethynyloxetane	12	6	InChI=1S/C5H6O/c1-2-5-3-4-6-5/h1,5H,3-4H2	InChIKey=ADMZVQKLKIHRLR-UHFFFAOYSA-N	93.32	Pred	-49.13	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	141.62	142.033	163.515	186.085	209.327	232.989	256.903	280.957	305.082	329.223	353.344	377.418	401.444	425.404
COC(C#C)=C	1306	82.102	C5H6O	2-methoxybut-1-en-3-yne	12	6	InChI=1S/C5H6O/c1-4-5(2)6-3/h1H,2H2,3H3	InChIKey=SYYKUPKSKSHFEN-UHFFFAOYSA-N	72.59	Pred	-72.42	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	128.45	128.826	148.109	168.247	188.922	209.941	231.176	252.531	273.936	295.344	316.731	338.068	359.355	380.565
CC(O1)=C1C=C	1307	82.102	C5H6O	2-methyl-3-vinyloxirene	12	6	InChI=1S/C5H6O/c1-3-5-4(2)6-5/h3H,1H2,2H3	InChIKey=MNCNZAAMJKJZPO-UHFFFAOYSA-N	86.78	Pred	-58.63	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	179.708	180.063	198.494	217.804	237.682	257.93	278.398	298.99	319.638	340.3	360.926	381.511	402.035	422.489
O=CC(C#C)C	1308	82.102	C5H6O	2-methylbut-3-ynal	12	6	InChI=1S/C5H6O/c1-3-5(2)4-6/h1,4-5H,2H3	InChIKey=XDIFZBLCRBYDHT-UHFFFAOYSA-N	102.97	Pred	-53.31	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	80.237	80.608	99.587	119.454	139.884	160.681	181.698	202.844	224.049	245.259	266.447	287.593	308.683	329.7
O=CC(C=C)=C	1309	82.102	C5H6O	2-methylenebut-3-enal	12	6	InChI=1S/C5H6O/c1-3-5(2)4-6/h3-4H,1-2H2	InChIKey=MAIKQLKNUUQMOA-UHFFFAOYSA-N	98.88	Pred	-79.23	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	33.697	34.073	53.557	73.966	94.965	116.353	137.977	159.734	181.556	203.394	225.205	246.969	268.687	290.332
O=CC1C(C1)=C	1310	82.102	C5H6O	2-methylenecyclopropane-1-carbaldehyde	12	6	InChI=1S/C5H6O/c1-4-2-5(4)3-6/h3,5H,1-2H2	InChIKey=RVDQZNUZKSPPND-UHFFFAOYSA-N	107.09	Pred	-52.28	Pred	Y	(de Lacy Costello et al. 2014)	5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	71.694	72.097	92.797	114.49	136.799	159.502	182.444	205.517	228.653	251.801	274.921	297.997	321.013	343.969
CC1=CC=CO1	1311	82.102	C5H6O	2-methylfuran	12	6	InChI=1S/C5H6O/c1-5-3-2-4-6-5/h2-4H,1H3	InChIKey=VQKFNUFAXTZWDK-UHFFFAOYSA-N	65	Exp	-87.5	Exp	Y	(Romoli et al. 2011)	5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-11.74	-11.318	10.7	33.879	57.778	82.136	106.767	131.554	156.423	181.314	206.187	231.015	255.799	280.512
C#CCOC=C	1312	82.102	C5H6O	3-(vinyloxy)prop-1-yne	12	6	InChI=1S/C5H6O/c1-3-5-6-4-2/h1,4H,2,5H2	InChIKey=RWZSJVGXOARUKI-UHFFFAOYSA-N	79.39	Pred	-63.46	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	140.973	141.344	160.507	180.548	201.151	222.112	243.294	264.597	285.957	307.329	328.671	349.977	371.223	392.399
C#CC1COC1	1313	82.102	C5H6O	3-ethynyloxetane	12	6	InChI=1S/C5H6O/c1-2-5-3-6-4-5/h1,5H,3-4H2	InChIKey=XUMRITXCAKXWFU-UHFFFAOYSA-N	93.32	Pred	-49.13	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	141.598	142.017	163.575	186.234	209.559	233.31	257.316	281.46	305.677	329.91	354.124	378.296	402.409	426.461
CC1=COC=C1	1314	82.102	C5H6O	3-methylfuran	12	6	InChI=1S/C5H6O/c1-5-2-3-6-4-5/h2-4H,1H3	InChIKey=KJRRQXYWFQKJIP-UHFFFAOYSA-N	66	Exp	-67.86	Pred	Y	(Romoli et al. 2011, Papaleo et al. 2013, DNP 2017)	5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-6.42	-6	15.883	38.919	62.671	86.88	111.357	135.994	160.711	185.444	210.163	234.84	259.467	284.028
C1(O2)=C2CCC1	1315	82.102	C5H6O	6-oxabicyclo[3.1.0]hex-1(5)-ene	12	6	InChI=1S/C5H6O/c1-2-4-5(3-1)6-4/h1-3H2	InChIKey=DJQGARJHMZLWPJ-UHFFFAOYSA-N	99.76	Pred	-42.87	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	169.358	169.762	190.855	213.037	235.87	259.106	282.58	306.177	329.822	353.471	377.085	400.643	424.133	447.558
C1(CC=C2)C2O1	1316	82.102	C5H6O	6-oxabicyclo[3.1.0]hex-2-ene	12	6	InChI=1S/C5H6O/c1-2-4-5(3-1)6-4/h1-2,4-5H,3H2	InChIKey=ASZFCDOTGITCJI-UHFFFAOYSA-N	89.88	Pred	-62.51	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	78.905	79.354	102.707	127.326	152.72	178.595	204.752	231.074	257.471	283.895	310.3	336.664	362.977	389.218
O=CC1=CCC1	1317	82.102	C5H6O	cyclobut-1-ene-1-carbaldehyde	12	6	InChI=1S/C5H6O/c6-4-5-2-1-3-5/h2,4H,1,3H2	InChIKey=JKSNROQTUQPFQT-UHFFFAOYSA-N	122.94	Pred	-47.49	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	65.7	66.107	87.27	109.547	132.514	155.923	179.594	203.413	227.305	251.215	275.105	298.955	322.749	346.474
O=CC1CC=C1	1318	82.102	C5H6O	cyclobut-2-ene-1-carbaldehyde	12	6	InChI=1S/C5H6O/c6-4-5-2-1-3-5/h1-2,4-5H,3H2	InChIKey=ZPOUJLCFWTUNTQ-UHFFFAOYSA-N	118.2	Pred	-57.26	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	72.387	72.803	94.455	117.215	140.667	164.551	188.691	212.973	237.328	261.694	286.036	310.339	334.584	358.759
O=C1CCC=C1	1319	82.102	C5H6O	cyclopent-2-en-1-one	12	6	InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1,3H,2,4H2	InChIKey=BZKFMUIJRXWWQK-UHFFFAOYSA-N	136	Exp	-39.3	Pred	Y	(Umano et al. 2000, de Lacy Costello et al. 2014)	5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-38.217	-37.785	-15.357	8.288	32.692	57.575	82.747	108.095	133.534	158.995	184.447	209.866	235.231	260.538
O=C1CC=CC1	1320	82.102	C5H6O	cyclopent-3-en-1-one	12	6	InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1-2H,3-4H2	InChIKey=KQAVUGAZLAPNJY-UHFFFAOYSA-N	133.57	Pred	-39.3	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	-44.266	-43.824	-20.992	3.027	27.783	53.007	78.509	104.175	129.929	155.703	181.463	207.186	232.858	258.466
OC(C=C1)(C=C1)	1321	82.102	C5H6O	cyclopenta-2,4-dien-1-ol	12	6	InChI=1S/C5H6O/c6-5-3-1-2-4-5/h1-6H	InChIKey=GRZIHXUWTOPZRY-UHFFFAOYSA-N	143.53	Pred	-41.83	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	23.956	24.383	46.581	69.88	93.86	118.267	142.926	167.727	192.595	217.488	242.346	267.167	291.933	316.631
OC(C#C)C=C	1322	82.102	C5H6O	pent-1-en-4-yn-3-ol	12	6	InChI=1S/C5H6O/c1-3-5(6)4-2/h1,4-6H,2H2	InChIKey=YALSXYCXTKPOFY-UHFFFAOYSA-N	122.08	Pred	-39.2	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	112.754	113.136	132.709	153.091	173.98	195.202	216.618	238.15	259.725	281.31	302.862	324.366	345.811	367.191
C#CC(CC)=O	1323	82.102	C5H6O	pent-1-yn-3-one	12	6	InChI=1S/C5H6O/c1-3-5(6)4-2/h1H,4H2,2H3	InChIKey=GBCOTHPVQOTZKQ-UHFFFAOYSA-N	103.47	Pred	-41.7	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	70.072	70.434	89.156	108.766	128.947	149.497	170.275	191.177	212.146	233.118	254.07	274.984	295.844	316.634
OC/C=C/C#C	1324	82.102	C5H6O	pent-2-en-4-yn-1-ol	12	6	InChI=1S/C5H6O/c1-2-3-4-5-6/h1,3-4,6H,5H2	InChIKey=TWJDCTNDUKKEMU-UHFFFAOYSA-N	151.65	Pred	-24.73	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	104.051	104.425	123.644	143.719	164.341	185.321	206.519	227.839	249.22	270.61	291.98	313.303	334.573	355.781
O=CC#CCC	1325	82.102	C5H6O	pent-2-ynal	12	6	InChI=1S/C5H6O/c1-2-3-4-5-6/h5H,2H2,1H3	InChIKey=VLTOSDJJTWPWLS-UHFFFAOYSA-N	125.88	Pred	-9.56	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	74.873	75.247	94.445	114.587	135.349	156.514	177.933	199.501	221.143	242.808	264.46	286.074	307.645	329.149
CC#CC(C)=O	1326	82.102	C5H6O	pent-3-yn-2-one	12	6	InChI=1S/C5H6O/c1-3-4-5(2)6/h1-2H3	InChIKey=DZOOXMGZVWHNAS-UHFFFAOYSA-N	112.33	Pred	-9.55	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	46.086	46.453	65.329	85.044	105.304	125.923	146.766	167.735	188.766	209.806	230.827	251.803	272.719	293.576
C(=O)CC#C(C)	1327	82.102	C5H6O	pent-3-ynal	12	6	InChI=1S/C5H6O/c1-2-3-4-5-6/h5H,4H2,1H3	InChIKey=DAOZJOUHJZWTAG-UHFFFAOYSA-N	125.88	Pred	-9.56	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	57.942	58.301	76.727	96.05	115.961	136.261	156.792	177.466	198.202	218.958	239.691	260.388	281.03	301.605
CC(CC#C)=O	1328	82.102	C5H6O	pent-4-yn-2-one	12	6	InChI=1S/C5H6O/c1-3-4-5(2)6/h1H,4H2,2H3	InChIKey=ASVQKRFMRKDHTD-UHFFFAOYSA-N	103.47	Pred	-41.7	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	51.107	51.46	69.768	88.95	108.688	128.788	149.103	169.543	190.04	210.54	231.016	251.449	271.825	292.135
O=CCCC#C	1329	82.102	C5H6O	pent-4-ynal	12	6	InChI=1S/C5H6O/c1-2-3-4-5-6/h1,5H,3-4H2	InChIKey=VWYVHZFRBJJWSM-UHFFFAOYSA-N	117.22	Pred	-41.65	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	78.839	79.213	98.642	119.032	140.035	161.436	183.076	204.862	226.709	248.577	270.423	292.228	313.982	335.671
C=CC(=O)C=C	1330	82.102	C5H6O	penta-1,4-dien-3-one	12	6	InChI=1S/C5H6O/c1-3-5(6)4-2/h3-4H,1-2H2	InChIKey=UCUUFSAXZMGPGH-UHFFFAOYSA-N	91.4	Pred	-70.47	Pred	N		5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	30.956	31.373	52.982	75.597	98.858	122.536	146.477	170.566	194.73	218.921	243.093	267.223	291.308	315.333
O=CC=CC=C	1331	82.102	C5H6O	penta-2,4-dienal	12	6	InChI=1S/C5H6O/c1-2-3-4-5-6/h2-5H,1H2	InChIKey=PPXGQLMPUIVFRE-UHFFFAOYSA-N	114.46	Pred	-69.36	Pred	Y	(The Good Scents Company , Sun et al. 2012)	5	6	0	0	0	0	0	0	0	0	1	0	0	0	0	31.846	32.242	52.844	74.472	96.766	119.502	142.51	165.682	188.936	212.22	235.488	258.726	281.917	305.048
NC1(C#N)CC1	1332	82.106	C4H6N2	1-aminocyclopropane-1-carbonitrile	12	6	InChI=1S/C4H6N2/c5-3-4(6)1-2-4/h1-2,6H2	InChIKey=UIVATUPCWVUVIM-UHFFFAOYSA-N	171.13	Pred	19.02	Pred	N		4	6	0	0	0	0	0	0	0	2	0	0	0	0	0	318.614	319.195	348.858	379.526	410.778	442.369	474.131	505.962	537.798	569.586	601.291	632.902	664.402	695.795
NN1C=CC=C1	1333	82.106	C4H6N2	1H-pyrrol-1-amine	12	6	InChI=1S/C4H6N2/c5-6-3-1-2-4-6/h1-4H,5H2	InChIKey=YNZAFFFENDLJQG-UHFFFAOYSA-N	167.17	Pred	0.55	Pred	N		4	6	0	0	0	0	0	0	0	2	0	0	0	0	0	323.073	323.675	354.559	386.69	419.567	452.891	486.458	520.143	553.861	587.558	621.184	654.734	688.188	721.531
NC1=CNC=C1	1334	82.106	C4H6N2	1H-pyrrol-3-amine	12	6	InChI=1S/C4H6N2/c5-4-1-2-6-3-4/h1-3,6H,5H2	InChIKey=WAUGGYPDCQZJKK-UHFFFAOYSA-N	204.65	Pred	25.94	Pred	N		4	6	0	0	0	0	0	0	0	2	0	0	0	0	0	202.932	203.532	234.377	266.379	299.069	332.162	365.479	398.894	432.336	465.747	499.093	532.348	565.508	598.554
CN1C=NC=C1	1335	82.106	C4H6N2	1-methyl-1H-imidazole	12	6	InChI=1S/C4H6N2/c1-6-3-2-5-4-6/h2-4H,1H3	InChIKey=MCTWTZJPVLRJOU-UHFFFAOYSA-N	195.5	Exp	-6	Exp	N		4	6	0	0	0	0	0	0	0	2	0	0	0	0	0	218.593	219.185	249.565	281.226	313.645	346.507	379.611	412.818	446.05	479.25	512.37	545.405	578.34	611.151
CN1N=CC=C1	1336	82.106	C4H6N2	1-methyl-1H-pyrazole	12	6	InChI=1S/C4H6N2/c1-6-4-2-3-5-6/h2-4H,1H3	InChIKey=UQFQONCQIQEYPJ-UHFFFAOYSA-N	127	Exp	-19.67	Pred	N		4	6	0	0	0	0	0	0	0	2	0	0	0	0	0	277.327	277.912	308.112	339.607	371.871	404.586	437.539	470.602	503.693	536.75	569.739	602.636	635.435	668.115
CC1=NC=CN1	1337	82.106	C4H6N2	2-methyl-1H-imidazole	12	6	InChI=1S/C4H6N2/c1-4-5-2-3-6-4/h2-3H,1H3,(H,5,6)	InChIKey=LXBGSDVWAMZHDD-UHFFFAOYSA-N	267	Exp	144	Exp	N		4	6	0	0	0	0	0	0	0	2	0	0	0	0	0	177.981	178.571	209.056	240.776	273.221	306.094	339.189	372.384	405.602	438.782	471.884	504.9	537.802	570.598
N/C(C)=C\C#N	1338	82.106	C4H6N2	3-aminobut-2-enenitrile	12	6	InChI=1S/C4H6N2/c1-4(6)2-3-5/h2H,6H2,1H3	InChIKey=DELJOESCKJGFML-UHFFFAOYSA-N	179.38	Pred	-9.02	Pred	N		4	6	0	0	0	0	0	0	0	2	0	0	0	0	0	179.342	179.864	206.519	234.067	262.159	290.572	319.154	347.81	376.464	405.079	433.613	462.058	490.397	518.615
CC1=NNC=C1	1339	82.106	C4H6N2	3-methyl-1H-pyrazole	12	6	InChI=1S/C4H6N2/c1-4-2-3-5-6-4/h2-3H,1H3,(H,5,6)	InChIKey=XKVUYEYANWFIJX-UHFFFAOYSA-N	204	Exp	36.5	Exp	Y	(de Lacy Costello et al. 2014)	4	6	0	0	0	0	0	0	0	2	0	0	0	0	0	238.436	239.031	269.743	301.692	334.383	367.508	400.863	434.319	467.798	501.254	534.627	567.914	601.097	634.168
CC1=CNC=N1	1340	82.106	C4H6N2	4-methyl-1H-imidazole	12	6	InChI=1S/C4H6N2/c1-4-2-5-3-6-4/h2-3H,1H3,(H,5,6)	InChIKey=XLSZMDLNRCVEIJ-UHFFFAOYSA-N	263	Exp	56	Exp	Y	(DNP 2017)	4	6	0	0	0	0	0	0	0	2	0	0	0	0	0	181.639	182.232	212.825	244.663	277.236	310.238	343.469	376.808	410.167	443.486	476.735	509.894	542.945	575.889
CC1=CNN=C1	1341	82.106	C4H6N2	4-methyl-1H-pyrazole	12	6	InChI=1S/C4H6N2/c1-4-2-5-6-3-4/h2-3H,1H3,(H,5,6)	InChIKey=RIKMMFOAQPJVMX-UHFFFAOYSA-N	206	Exp	17.61	Pred	N		4	6	0	0	0	0	0	0	0	2	0	0	0	0	0	236.699	237.282	267.349	298.676	330.752	363.271	396.022	428.879	461.77	494.624	527.408	560.107	592.7	625.181
N#CC1CNC1	1342	82.106	C4H6N2	azetidine-3-carbonitrile	12	6	InChI=1S/C4H6N2/c5-1-4-2-6-3-4/h4,6H,2-3H2	InChIKey=PBIUUJCEMUAWJJ-UHFFFAOYSA-N	183.27	Pred	19.74	Pred	N		4	6	0	0	0	0	0	0	0	2	0	0	0	0	0	301.187	301.784	332.457	364.382	397.049	430.155	463.489	496.938	530.412	563.861	597.232	630.527	663.713	696.797
C#CC1=CS1	1343	82.12	C4H2S	2-ethynylthiirene	7	5	InChI=1S/C4H2S/c1-2-4-3-5-4/h1,3H	InChIKey=FOOPIQRPLNNFNM-UHFFFAOYSA-N	110.82	Pred	-13.7	Pred	N		4	2	0	0	0	0	0	0	0	0	0	0	1	0	0	423.344	423.12	412.095	401.986	392.385	383.161	374.241	366.649	364.149	361.709	359.323	356.983	354.69	352.43
C#CSC#C	1344	82.12	C4H2S	diethynylsulfane	7	5	InChI=1S/C4H2S/c1-3-5-4-2/h1-2H	InChIKey=OGSVMYXRMNUVEJ-UHFFFAOYSA-N	109.74	Pred	-29.78	Pred	N		4	2	0	0	0	0	0	0	0	0	0	0	1	0	0	395.365	395.139	383.979	373.629	363.725	354.159	344.865	336.89	333.989	331.148	328.358	325.604	322.896	320.231
CC(C1C)=C1C	1345	82.146	C6H10	1,2,3-trimethylcycloprop-1-ene	16	6	InChI=1S/C6H10/c1-4-5(2)6(4)3/h4H,1-3H3	InChIKey=VZKUPNNWWYRKCH-UHFFFAOYSA-N	74.78	Pred	-71.02	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	222.114	222.773	256.808	292.459	329.132	366.447	404.139	442.036	480.001	517.965	555.866	593.662	631.342	668.887
CC(CC1)=C1C	1346	82.146	C6H10	1,2-dimethylcyclobut-1-ene	16	6	InChI=1S/C6H10/c1-5-3-4-6(5)2/h3-4H2,1-2H3	InChIKey=PUAKTHBSHFXVAG-UHFFFAOYSA-N	84.23	Pred	-67.9	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	186.192	186.887	222.812	260.495	299.281	338.752	378.62	418.704	458.875	499.048	539.157	579.171	619.066	658.822
CC1=CC1(C)C	1347	82.146	C6H10	1,3,3-trimethylcycloprop-1-ene	16	6	InChI=1S/C6H10/c1-5-4-6(5,2)3/h4H,1-3H3	InChIKey=MRLAULBRWNYTDV-UHFFFAOYSA-N	63.66	Pred	-68.57	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	229.831	230.505	265.135	301.345	338.546	376.362	414.527	452.88	491.299	529.701	568.027	606.254	644.354	682.307
CC1C=C(C)C1	1348	82.146	C6H10	1,3-dimethylcyclobut-1-ene	16	6	InChI=1S/C6H10/c1-5-3-6(2)4-5/h3,5H,4H2,1-2H3	InChIKey=NMEAQEWKOFLHNI-UHFFFAOYSA-N	79.19	Pred	-77.75	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	216.459	217.165	253.556	291.717	330.976	370.923	411.257	451.801	492.438	533.065	573.634	614.104	654.456	694.666
CC1=CCC1C	1349	82.146	C6H10	1,4-dimethylcyclobut-1-ene	16	6	InChI=1S/C6H10/c1-5-3-4-6(5)2/h3,6H,4H2,1-2H3	InChIKey=PLUQNMROKPQSCZ-UHFFFAOYSA-N	79.19	Pred	-77.75	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	215.901	216.605	252.876	290.915	330.058	369.884	410.103	450.535	491.055	531.574	572.026	612.381	652.622	692.723
CC(C1)=C1CC	1350	82.146	C6H10	1-ethyl-2-methylcycloprop-1-ene	16	6	InChI=1S/C6H10/c1-3-6-4-5(6)2/h3-4H2,1-2H3	InChIKey=MWHYQWSLQZOFCH-UHFFFAOYSA-N	81.97	Pred	-66.8	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	229.946	230.612	265.079	301.222	338.422	376.286	414.541	453.002	491.555	530.099	568.584	606.973	645.245	683.383
CCC1=CC1C	1351	82.146	C6H10	1-ethyl-3-methylcycloprop-1-ene	16	6	InChI=1S/C6H10/c1-3-6-4-5(6)2/h4-5H,3H2,1-2H3	InChIKey=BTKYAOKJOOIBIJ-UHFFFAOYSA-N	76.92	Pred	-76.65	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	238.624	239.284	273.354	309.116	345.941	383.423	421.295	459.373	497.534	535.687	573.777	611.774	649.653	687.392
CCC1=CCC1	1352	82.146	C6H10	1-ethylcyclobut-1-ene	16	6	InChI=1S/C6H10/c1-2-6-4-3-5-6/h4H,2-3,5H2,1H3	InChIKey=RLCLUEAQYRHNDM-UHFFFAOYSA-N	86.34	Pred	-73.54	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	205.247	205.93	241.471	278.859	317.386	356.627	396.282	436.16	476.134	516.111	556.03	595.853	635.567	675.143
CC1(C=C)CC1	1353	82.146	C6H10	1-methyl-1-vinylcyclopropane	16	6	InChI=1S/C6H10/c1-3-6(2)4-5-6/h3H,1,4-5H2,2H3	InChIKey=IVEZRSRZCUPBIF-UHFFFAOYSA-N	60.61	Pred	-76.99	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	207.154	207.855	243.948	281.758	320.631	360.174	400.095	440.218	480.427	520.631	560.77	600.812	640.731	680.519
CC1CCC1=C	1354	82.146	C6H10	1-methyl-2-methylenecyclobutane	16	6	InChI=1S/C6H10/c1-5-3-4-6(5)2/h6H,1,3-4H2,2H3	InChIKey=AILUPXBGQCMKNH-UHFFFAOYSA-N	71.86	Pred	-79.69	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	164.615	165.333	202.477	241.437	281.533	322.326	363.527	404.95	446.465	487.986	529.44	570.805	612.057	653.171
CC1CC1C=C	1355	82.146	C6H10	1-methyl-2-vinylcyclopropane	16	6	InChI=1S/C6H10/c1-3-6-4-5(6)2/h3,5-6H,1,4H2,2H3	InChIKey=JVVPJIPOOZHNTM-UHFFFAOYSA-N	66.64	Pred	-89.3	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	204.272	204.953	240.167	277.136	315.211	353.966	393.123	432.497	471.959	511.428	550.834	590.145	629.347	668.406
CC12CC1CC2	1356	82.146	C6H10	1-methylbicyclo[2.1.0]pentane	16	6	InChI=1S/C6H10/c1-6-3-2-5(6)4-6/h5H,2-4H2,1H3	InChIKey=VFWJJSOVCZWTJG-UHFFFAOYSA-N	64.5	Pred	-64.24	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	215.306	216.043	254.204	294.253	335.464	377.372	419.693	462.223	504.844	547.464	590.017	632.48	674.819	717.015
CC1=CCCC1	1357	82.146	C6H10	1-methylcyclopent-1-ene	16	6	InChI=1S/C6H10/c1-6-4-2-3-5-6/h4H,2-3,5H2,1H3	InChIKey=ATQUFXWBVZUTKO-UHFFFAOYSA-N	75.5	Exp	-126.5	Exp	Y	(DNP 2017)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	103.536	104.257	141.504	180.707	221.127	262.313	303.94	345.821	387.81	429.824	471.782	513.661	555.424	597.059
CC1CC12CC2	1358	82.146	C6H10	1-methylspiro[2.2]pentane	16	6	InChI=1S/C6H10/c1-5-4-6(5)2-3-6/h5H,2-4H2,1H3	InChIKey=PUKPZTPDVZGJTA-UHFFFAOYSA-N	64.5	Pred	-64.24	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	217.275	217.993	255.141	294.111	334.196	374.966	416.137	457.521	498.991	540.459	581.865	623.169	664.356	705.406
CCCC1=CC1	1359	82.146	C6H10	1-propylcycloprop-1-ene	16	6	InChI=1S/C6H10/c1-2-3-6-4-5-6/h4H,2-3,5H2,1H3	InChIKey=WTNKNGDMXNJRPB-UHFFFAOYSA-N	84.09	Pred	-72.44	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	243.563	244.222	278.42	314.369	351.415	389.138	427.266	465.611	504.042	542.475	580.851	619.127	657.293	695.322
C=C(C(C)=C)C	1360	82.146	C6H10	2,3-dimethylbuta-1,3-diene	16	6	InChI=1S/C6H10/c1-5(2)6(3)4/h1,3H2,2,4H3	InChIKey=SDJHPPZKZZWAKF-UHFFFAOYSA-N	68.8	Exp	-76	Exp	Y	(Gu et al. 2013, de Lacy Costello et al. 2014, El-Sayed 2014)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	147.852	148.542	184.117	221.284	259.454	298.249	337.414	376.772	416.213	455.642	495.003	534.265	573.412	612.414
C=C(C=CC)C	1361	82.146	C6H10	2-methylpenta-1,3-diene	16	6	InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,2H2,1,3H3	InChIKey=RCJMVGJKROQDCB-UHFFFAOYSA-N	76	Pred	76	Exp	Y	(Fiedler et al. 2001)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	129.54	130.163	162.377	196.254	231.189	266.792	302.789	339.004	375.31	411.617	447.868	484.026	520.066	555.976
C=C(CC=C)C	1362	82.146	C6H10	2-methylpenta-1,4-diene	16	6	InChI=1S/C6H10/c1-4-5-6(2)3/h4H,1-2,5H2,3H3	InChIKey=DRWYRROCDFQZQF-UHFFFAOYSA-N	56	Exp	-105.69	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	154.06	154.677	186.716	220.429	255.198	290.637	326.459	362.504	398.632	434.762	470.838	506.815	542.678	578.401
CC(C)=C=CC	1363	82.146	C6H10	2-methylpenta-2,3-diene	16	6	InChI=1S/C6H10/c1-4-5-6(2)3/h4H,1-3H3	InChIKey=JWMDOGMKTRMFDS-UHFFFAOYSA-N	74.41	Pred	-99.26	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	146.607	147.25	180.44	215.214	250.996	287.421	324.223	361.233	398.325	435.416	472.44	509.376	546.192	582.871
CC(C)(C#C)C	1364	82.146	C6H10	3,3-dimethylbut-1-yne	16	6	InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3	InChIKey=PPWNCLVNXGCGAF-UHFFFAOYSA-N	37.7	Exp	-78.2	Exp	Y	(de Lacy Costello et al. 2014)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	209.822	210.521	246.526	284.049	322.527	361.595	401	440.59	480.243	519.878	559.446	598.911	638.254	677.457
CC1(CC=C1)C	1365	82.146	C6H10	3,3-dimethylcyclobut-1-ene	16	6	InChI=1S/C6H10/c1-6(2)4-3-5-6/h3-4H,5H2,1-2H3	InChIKey=ZLUNIANKFULIMZ-UHFFFAOYSA-N	68.15	Pred	-75.28	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	211.717	212.432	249.395	288.077	327.823	368.225	408.994	449.963	491.006	532.039	572.996	613.856	654.586	695.187
CC1=CC1CC	1366	82.146	C6H10	3-ethyl-1-methylcycloprop-1-ene	16	6	InChI=1S/C6H10/c1-3-6-4-5(6)2/h4,6H,3H2,1-2H3	InChIKey=PAEBKUDBRRGNJJ-UHFFFAOYSA-N	76.92	Pred	-76.65	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	240.567	241.234	275.652	311.762	348.93	386.764	424.977	463.396	501.901	540.401	578.837	617.175	655.391	693.471
CC1(CC)C=C1	1367	82.146	C6H10	3-ethyl-3-methylcycloprop-1-ene	16	6	InChI=1S/C6H10/c1-3-6(2)4-5-6/h4-5H,3H2,1-2H3	InChIKey=AGDBJFIJDRSLHP-UHFFFAOYSA-N	65.84	Pred	-74.2	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	248.272	248.946	283.612	319.924	357.261	395.228	433.553	472.074	510.665	549.236	587.738	626.138	664.409	702.544
CCC1CC=C1	1368	82.146	C6H10	3-ethylcyclobut-1-ene	16	6	InChI=1S/C6H10/c1-2-6-4-3-5-6/h3-4,6H,2,5H2,1H3	InChIKey=LDPRWJVPCXEVEY-UHFFFAOYSA-N	81.32	Pred	-83.39	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	212.617	213.321	249.906	288.349	327.945	368.253	408.974	449.921	490.968	532.01	572.999	613.892	654.67	695.318
CC1CCC=C1	1369	82.146	C6H10	3-methylcyclopent-1-ene	16	6	InChI=1S/C6H10/c1-6-4-2-3-5-6/h2,4,6H,3,5H2,1H3	InChIKey=CXOZQHPXKPDQGT-UHFFFAOYSA-N	64.9	Exp	-84.49	Pred	Y	(DNP 2017)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	113.781	114.49	151.315	190.11	230.131	270.92	312.156	353.651	395.257	436.885	478.463	519.96	561.348	602.604
C=C(C=C)CC	1370	82.146	C6H10	3-methylenepent-1-ene	16	6	InChI=1S/C6H10/c1-4-6(3)5-2/h4H,1,3,5H2,2H3	InChIKey=IGLWCQMNTGCUBB-UHFFFAOYSA-N	60.86	Pred	-105.69	Pred	Y	(de Lacy Costello et al. 2014)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	160.75	161.367	193.423	227.196	262.041	297.57	333.502	369.653	405.899	442.156	478.347	514.451	550.441	586.301
CC(C#C)CC	1371	82.146	C6H10	3-methylpent-1-yne	16	6	InChI=1S/C6H10/c1-4-6(3)5-2/h1,6H,5H2,2-3H3	InChIKey=PLHJCCHSCFNKCC-UHFFFAOYSA-N	65.19	Pred	-79.7	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	205.026	205.67	238.901	273.778	309.697	346.269	383.218	420.386	457.636	494.892	532.082	569.179	606.171	643.024
C=C=C(C)CC	1372	82.146	C6H10	3-methylpenta-1,2-diene	16	6	InChI=1S/C6H10/c1-4-6(3)5-2/h1,5H2,2-3H3	InChIKey=INFFCVIZNSUFGK-UHFFFAOYSA-N	70	Exp	-100.41	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	199.987	200.624	233.66	268.317	304.01	340.351	377.08	414.016	451.042	488.058	525.022	561.885	598.638	635.257
CC=C(C=C)C	1373	82.146	C6H10	3-methylpenta-1,3-diene	16	6	InChI=1S/C6H10/c1-4-6(3)5-2/h4-5H,1H2,2-3H3	InChIKey=BOGRNZQRTNVZCZ-UHFFFAOYSA-N	77	Exp	-104.53	Pred	Y	(de Lacy Costello et al. 2014, El-Sayed 2014)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	134.39	135.013	167.234	201.119	236.063	271.681	307.701	343.933	380.26	416.586	452.86	489.042	525.107	561.038
CC(C=C)C=C	1374	82.146	C6H10	3-methylpenta-1,4-diene	16	6	InChI=1S/C6H10/c1-4-6(3)5-2/h4-6H,1-2H2,3H3	InChIKey=IKQUUYYDRTYXAP-UHFFFAOYSA-N	52.42	Pred	-108.68	Pred	Y	(de Lacy Costello et al. 2014)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	213.997	214.629	247.196	281.44	316.747	352.723	389.088	425.678	462.357	499.039	535.656	572.19	608.611	644.896
CCCC1C=C1	1375	82.146	C6H10	3-propylcycloprop-1-ene	16	6	InChI=1S/C6H10/c1-2-3-6-4-5-6/h4-6H,2-3H2,1H3	InChIKey=VFGSVWMWDNAQMH-UHFFFAOYSA-N	79.05	Pred	-82.29	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	250.438	251.082	284.502	319.677	355.939	392.884	430.222	467.771	505.413	543.052	580.624	618.101	655.466	692.694
CC1CC=CC1	1376	82.146	C6H10	4-methylcyclopent-1-ene	16	6	InChI=1S/C6H10/c1-6-4-2-3-5-6/h2-3,6H,4-5H2,1H3	InChIKey=FWMRUAODTCVEQK-UHFFFAOYSA-N	65.7	Exp	-160.8	Exp	Y	(de Lacy Costello et al. 2014)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	120.87	121.585	158.594	197.595	237.84	278.857	320.333	362.068	403.923	445.796	487.623	529.376	571.012	612.528
CC(CC#C)C	1377	82.146	C6H10	4-methylpent-1-yne	16	6	InChI=1S/C6H10/c1-4-5-6(2)3/h1,6H,5H2,2-3H3	InChIKey=OXRWICUICBZVAE-UHFFFAOYSA-N	61.2	Exp	-104.6	Exp	Y	(de Lacy Costello et al. 2014)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	205.227	205.883	239.816	275.382	311.981	349.225	386.85	424.682	462.602	500.513	538.367	576.132	613.78	651.295
CC#CC(C)C	1378	82.146	C6H10	4-methylpent-2-yne	16	6	InChI=1S/C6H10/c1-4-5-6(2)3/h6H,1-3H3	InChIKey=SLMFWJQZLPEDDU-UHFFFAOYSA-N	74.57	Pred	-47.4	Pred	Y	(de Lacy Costello et al. 2014)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	203.926	204.575	238.05	273.111	309.176	345.891	382.98	420.275	457.657	495.044	532.364	569.599	606.715	643.696
C=C=CC(C)C	1379	82.146	C6H10	4-methylpenta-1,2-diene	16	6	InChI=1S/C6H10/c1-4-5-6(2)3/h5-6H,1H2,2-3H3	InChIKey=CAAAXQFHDYHTTC-UHFFFAOYSA-N	56.38	Pred	-103.39	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	217.577	218.23	252.009	287.434	323.893	361.005	398.501	436.207	473.997	511.791	549.52	587.154	624.675	662.067
C=CC=C(C)C	1380	82.146	C6H10	4-methylpenta-1,3-diene	16	6	InChI=1S/C6H10/c1-4-5-6(2)3/h4-5H,1H2,2-3H3	InChIKey=CJSBUWDGPXGFGA-UHFFFAOYSA-N	76.5	Exp	-104.53	Pred	Y	(Galindo-Cuspinera et al. 2002, de Lacy Costello et al. 2014)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	129.12	129.74	161.972	195.876	230.849	266.496	302.545	338.811	375.166	411.528	447.835	484.046	520.145	556.114
CC1C2C1CC2	1381	82.146	C6H10	5-methylbicyclo[2.1.0]pentane	16	6	InChI=1S/C6H10/c1-4-5-2-3-6(4)5/h4-6H,2-3H2,1H3	InChIKey=PEDLOCJHSNBDBB-UHFFFAOYSA-N	70.5	Pred	-76.56	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	217.224	217.972	256.796	297.587	339.587	382.325	425.497	468.904	512.407	555.921	599.377	642.744	685.994	729.112
C=CCC1CC1	1382	82.146	C6H10	allylcyclopropane	16	6	InChI=1S/C6H10/c1-2-3-6-4-5-6/h2,6H,1,3-5H2	InChIKey=KFOFBFGOHWSECN-UHFFFAOYSA-N	73.92	Pred	-85.05	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	208.356	209.055	245.145	283.086	322.184	361.996	402.23	442.701	483.272	523.855	564.382	604.815	645.145	685.343
C1(CC2)CC2C1	1383	82.146	C6H10	bicyclo[2.1.1]hexane	16	6	InChI=1S/C6H10/c1-2-6-3-5(1)4-6/h5-6H,1-4H2	InChIKey=JSMRMEYFZHIPJV-UHFFFAOYSA-N	80.01	Pred	-73.42	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	222.545	223.329	264.196	307.174	351.421	396.444	441.915	487.632	533.447	579.28	625.057	670.737	716.31	761.75
C12CCC1CC2	1384	82.146	C6H10	bicyclo[2.2.0]hexane	16	6	InChI=1S/C6H10/c1-2-6-4-3-5(1)6/h5-6H,1-4H2	InChIKey=YZLCEXRVQZNGEK-UHFFFAOYSA-N	80.01	Pred	-73.42	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	225.985	226.664	261.881	298.858	336.943	375.734	414.944	454.38	493.922	533.477	572.97	612.387	651.689	690.864
C12CC1CCC2	1385	82.146	C6H10	bicyclo[3.1.0]hexane	16	6	InChI=1S/C6H10/c1-2-5-4-6(5)3-1/h5-6H,1-4H2	InChIKey=JAPMJSVZDUYFKL-UHFFFAOYSA-N	80.01	Pred	-73.42	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	150.497	151.251	190.307	231.459	273.908	317.157	360.873	404.852	448.954	493.076	537.155	581.15	625.036	668.797
C1CCC=CC1	1386	82.146	C6H10	cyclohexene	16	6	InChI=1S/C6H10/c1-2-4-6-5-3-1/h1-2H,3-6H2	InChIKey=HGCIXCUEYOPUTN-UHFFFAOYSA-N	82.9	Exp	-103.5	Exp	Y	(de Lacy Costello et al. 2014)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	106.877	107.631	146.529	187.49	229.744	272.803	316.347	360.164	404.114	448.098	492.039	535.905	579.664	623.303
CC=C1CCC1	1387	82.146	C6H10	ethylidenecyclobutane	16	6	InChI=1S/C6H10/c1-2-6-4-3-5-6/h2H,3-5H2,1H3	InChIKey=FYHISAJRLZLAQP-UHFFFAOYSA-N	88.51	Pred	-74.37	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	145.152	145.856	182.169	220.359	259.719	299.814	340.33	381.087	421.948	462.824	503.64	544.374	584.994	625.482
CCCCC#C	1388	82.146	C6H10	hex-1-yne	16	6	InChI=1S/C6H10/c1-3-5-6-4-2/h1H,4-6H2,2H3	InChIKey=CGHIBGNXEGJPQZ-UHFFFAOYSA-N	71.3	Exp	-131.9	Exp	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	216.427	217.059	249.832	284.322	319.898	356.162	392.824	429.715	466.706	503.702	540.648	577.503	614.249	650.87
CC#CCCC	1389	82.146	C6H10	hex-2-yne	16	6	InChI=1S/C6H10/c1-3-5-6-4-2/h3,5H2,1-2H3	InChIKey=MELUCTCJOARQQG-UHFFFAOYSA-N	84.5	Exp	-89.6	Exp	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	200.698	201.321	233.666	267.668	302.736	338.479	374.623	410.994	447.463	483.939	520.359	556.695	592.925	629.022
CCC#CCC	1390	82.146	C6H10	hex-3-yne	16	6	InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H2,1-2H3	InChIKey=DQQNMIPXXNPGCV-UHFFFAOYSA-N	81	Exp	-103	Exp	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	197.528	198.146	230.207	263.938	298.731	334.2	370.073	406.168	442.364	478.571	514.718	550.78	586.736	622.557
C=C=CCCC	1391	82.146	C6H10	hexa-1,2-diene	16	6	InChI=1S/C6H10/c1-3-5-6-4-2/h5H,1,4,6H2,2H3	InChIKey=XIAJQOBRHVKGSP-UHFFFAOYSA-N	71.66	Pred	-91.43	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	210.847	211.475	244.154	278.542	314.009	350.16	386.715	423.498	460.378	497.261	534.09	570.831	607.464	643.966
CCC=CC=C	1392	82.146	C6H10	hexa-1,3-diene	16	6	InChI=1S/C6H10/c1-3-5-6-4-2/h3,5-6H,1,4H2,2H3	InChIKey=AHAREKHAZNPPMI-UHFFFAOYSA-N	73.2	Exp	-102.4	Exp	Y	(Belay and Daniels 1987)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	153.47	154.085	185.924	219.486	254.148	289.508	325.284	361.293	397.402	433.523	469.59	505.576	541.448	577.185
CC=CCC=C	1393	82.146	C6H10	hexa-1,4-diene	16	6	InChI=1S/C6H10/c1-3-5-6-4-2/h3-4,6H,1,5H2,2H3	InChIKey=PRBHEGAFLDMLAL-UHFFFAOYSA-N	65	Exp	-138.7	Exp	Y	(Leejeerajumnean et al. 2001, Leejeerajumnean et al. 2001)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	162.67	163.285	195.121	228.672	263.321	298.661	334.409	370.385	406.464	442.555	478.584	514.531	550.367	586.075
C=CCCC=C	1394	82.146	C6H10	hexa-1,5-diene	16	6	InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2	InChIKey=PYGSKMBEVAICCR-UHFFFAOYSA-N	59.4	Exp	-140.7	Exp	Y	(DNP 2017)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	177.212	177.835	210.296	244.55	279.938	316.039	352.568	389.332	426.209	463.099	499.937	536.698	573.341	609.861
CC=C=CCC	1395	82.146	C6H10	hexa-2,3-diene	16	6	InChI=1S/C6H10/c1-3-5-6-4-2/h3,6H,4H2,1-2H3	InChIKey=DPUXQWOMYBMHRN-UHFFFAOYSA-N	81.19	Pred	-90.3	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	203.237	203.873	236.715	271.233	306.811	343.071	379.727	416.608	453.586	490.558	527.489	564.32	601.039	637.634
CC=CC=CC	1396	82.146	C6H10	hexa-2,4-diene	16	6	InChI=1S/C6H10/c1-3-5-6-4-2/h3-6H,1-2H3	InChIKey=APPOKADJQUIAHP-UHFFFAOYSA-N	82.2	Exp	-44.9	Exp	Y	(Fiedler et al. 2001)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	132.566	133.224	167.21	202.892	239.663	277.129	315.002	353.109	391.322	429.536	467.705	505.784	543.751	581.593
C=C1CCCC1	1397	82.146	C6H10	methylenecyclopentane	16	6	InChI=1S/C6H10/c1-6-4-2-3-5-6/h1-5H2	InChIKey=NFJPEKRRHIYYES-UHFFFAOYSA-N	75.5	Exp	-76.56	Pred	Y	(Irwin et al. 2012)	6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	121.849	122.596	161.169	201.74	243.562	286.166	329.228	372.552	415.997	459.459	502.885	546.228	589.46	632.568
CC=CC1CC1	1398	82.146	C6H10	prop-1-en-1-ylcyclopropane	16	6	InChI=1S/C6H10/c1-2-3-6-4-5-6/h2-3,6H,4-5H2,1H3	InChIKey=TWAJIXJFYMNJJO-UHFFFAOYSA-N	83.42	Pred	-83.94	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	216.954	217.646	253.311	290.769	329.346	368.627	408.312	448.228	488.236	528.25	568.206	608.07	647.818	687.441
CC(C1CC1)=C	1399	82.146	C6H10	prop-1-en-2-ylcyclopropane	16	6	InChI=1S/C6H10/c1-5(2)6-3-4-6/h6H,1,3-4H2,2H3	InChIKey=MKPHNILWOMCVTH-UHFFFAOYSA-N	70	Exp	-94.03	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	218.929	219.623	255.531	293.186	331.932	371.348	411.153	451.172	491.279	531.376	571.412	611.353	651.175	690.865
CC(C)=C1CC1	1400	82.146	C6H10	propan-2-ylidenecyclopropane	16	6	InChI=1S/C6H10/c1-5(2)6-3-4-6/h3-4H2,1-2H3	InChIKey=WRKAQWHUTDUJHT-UHFFFAOYSA-N	79.53	Pred	-82.21	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	212.662	213.34	248.53	285.408	323.341	361.931	400.911	440.091	479.351	518.61	557.806	596.9	635.88	674.721
CCC=C1CC1	1401	82.146	C6H10	propylidenecyclopropane	16	6	InChI=1S/C6H10/c1-2-3-6-4-5-6/h3H,2,4-5H2,1H3	InChIKey=FTJHRVWWPKMONX-UHFFFAOYSA-N	86.26	Pred	-73.27	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	206.645	207.325	242.441	279.338	317.345	356.046	395.153	434.487	473.914	513.351	552.725	592.006	631.176	670.216
C12(CCC2)CC1	1402	82.146	C6H10	spiro[2.3]hexane	16	6	InChI=1S/C6H10/c1-2-6(3-1)4-5-6/h1-5H2	InChIKey=FYGUBWKMMCWIKB-UHFFFAOYSA-N	74.1	Pred	-61.08	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	221.328	222.083	261.181	302.25	344.523	387.536	430.975	474.648	518.424	562.205	605.928	649.562	693.079	736.464
C=CC1CCC1	1403	82.146	C6H10	vinylcyclobutane	16	6	InChI=1S/C6H10/c1-2-6-4-3-5-6/h2,6H,1,3-5H2	InChIKey=SQZFVNSRRPRBQP-UHFFFAOYSA-N	76.21	Pred	-86.14	Pred	N		6	10	0	0	0	0	0	0	0	0	0	0	0	0	0	195.916	196.641	234.323	273.947	314.773	356.349	398.362	440.624	482.989	525.372	567.699	609.946	652.083	694.094
ClCP	1404	82.4668	CH4ClP	(chloromethyl)phosphane	7	3	InChI=1S/CH4ClP/c2-1-3/h1,3H2	InChIKey=NSRSKCIMAREEBU-UHFFFAOYSA-N	76.81	Pred	-89.82	Pred	N		1	4	0	0	0	1	0	0	0	0	0	1	0	0	0	15.242	15.493	28.954	43.317	58.219	73.441	88.856	104.379	119.954	135.54	152.187	172.953	193.907	214.62
C(C(Cl)F)	1405	82.5024	C2H4ClF	1-chloro-1-fluoroethane	8	4	InChI=1S/C2H4ClF/c1-2(3)4/h2H,1H3	InChIKey=YACLCMMBHTUQON-UHFFFAOYSA-N	16.2	Exp	-126.73	Pred	N		2	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-258.637	-258.269	-239.307	-219.591	-199.413	-178.951	-158.337	-137.64	-116.926	-96.225	-75.561	-54.947	-34.39	-13.904
C(Cl)(CF)	1406	82.5024	C2H4ClF	1-chloro-2-fluoroethane	8	4	InChI=1S/C2H4ClF/c3-1-2-4/h1-2H2	InChIKey=VEZJSKSPVQQGIS-UHFFFAOYSA-N	53.1	Exp	-50	Exp	N		2	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-236.203	-235.839	-217.19	-197.694	-177.679	-157.339	-136.819	-116.208	-95.557	-74.913	-54.297	-33.728	-13.21	7.24
SCCl	1407	82.545	CH3ClS	chloromethanethiol	6	3	InChI=1S/CH3ClS/c2-1-3/h3H,1H2	InChIKey=JUIFJMUPAOYEHW-UHFFFAOYSA-N	99.64	Pred	-80.62	Pred	N		1	3	0	0	0	1	0	0	0	0	0	0	1	0	0	-4.681	-4.566	1.848	9.54	17.907	26.684	35.737	46.051	61.37	76.662	91.897	107.091	122.227	137.312
B(NC=C)(C)C	1408	82.941	C4H10BN	1,1-dimethyl-N-vinylboranamine	16	6	InChI=1S/C4H10BN/c1-4-6-5(2)3/h4,6H,1H2,2-3H3	InChIKey=NIQAMSXHEGVOOQ-UHFFFAOYSA-N	65.08	Pred	-87.23	Pred	N		4	10	0	1	0	0	0	0	0	1	0	0	0	0	0	-18.359	-17.509	26.022	71.102	117.118	163.683	210.537	257.514	304.507	351.423	398.227	444.883	491.381	537.695
NOC(F)F	1410	83.0378	CH3F2NO	O-(difluoromethyl)hydroxylamine	8	5	InChI=1S/CH3F2NO/c2-1(3)5-4/h1H,4H2	InChIKey=VTUWFLNXBQHVGN-UHFFFAOYSA-N	27.16	Pred	-89.13	Pred	N		1	3	0	0	0	0	2	0	0	1	1	0	0	0	0	-427.632	-427.032	-396.507	-365.321	-333.772	-302.049	-270.266	-238.494	-206.782	-175.147	-143.618	-112.191	-80.877	-49.681
C(=C=O)N=C=O	1411	83.046	C3HNO2	2-isocyanatoethen-1-one	7	6	InChI=1S/C3HNO2/c5-2-1-4-3-6/h1H	InChIKey=OVCQZLNWRVYUHT-UHFFFAOYSA-N	64.68	Pred	-54.05	Pred	N		3	1	0	0	0	0	0	0	0	1	2	0	0	0	0	-105.989	-105.866	-99.753	-93.629	-87.499	-81.35	-75.185	-69.024	-62.856	-56.696	-50.548	-44.411	-38.282	-32.169
O=C1N=NC=N1	1412	83.05	C2HN3O	3H-1,2,4-triazol-3-one	7	6	InChI=1S/C2HN3O/c6-2-3-1-4-5-2/h1H	InChIKey=MDTUWBLTRPRXBX-UHFFFAOYSA-N	176.91	Pred	18.7	Pred	N		2	1	0	0	0	0	0	0	0	3	1	0	0	0	0	312.068	312.4	329.334	346.511	363.767	381.027	398.239	415.39	432.468	449.472	466.4	483.25	500.028	516.731
O=C\1\C=N/N=N/1	1413	83.05	C2HN3O	4H-1,2,3-triazol-4-one	7	6	InChI=1S/C2HN3O/c6-2-1-3-5-4-2/h1H	InChIKey=FFSJPOPLSWBGQY-UHFFFAOYSA-N	213.08	Pred	51.64	Pred	N		2	1	0	0	0	0	0	0	0	3	1	0	0	0	0	364.898	365.232	382.189	399.415	416.736	434.067	451.356	468.586	485.749	502.834	519.834	536.771	553.626	570.415
FC#CC1=CN1	1414	83.0654	C4H2FN	2-(fluoroethynyl)-1H-azirine	8	6	InChI=1S/C4H2FN/c5-2-1-4-3-6-4/h3,6H	InChIKey=BMYCKHRHICSRPS-UHFFFAOYSA-N	118.48	Pred	-6.15	Pred	N		4	2	0	0	0	0	1	0	0	1	0	0	0	0	0	363.503	363.569	367.093	370.786	374.608	378.54	382.549	386.611	390.709	394.839	398.975	403.122	407.281	411.429
FC(N1)=C1C#C	1415	83.0654	C4H2FN	2-ethynyl-3-fluoro-1H-azirine	8	6	InChI=1S/C4H2FN/c1-2-3-4(5)6-3/h1,6H	InChIKey=GIHORTMBQDVNQM-UHFFFAOYSA-N	107.68	Pred	5.73	Pred	N		4	2	0	0	0	0	1	0	0	1	0	0	0	0	0	374.983	375.061	379.083	383.223	387.439	391.722	396.056	400.419	404.814	409.217	413.629	418.037	422.451	426.859
C#CON1CC1	1416	83.09	C4H5NO	1-(ethynyloxy)aziridine	11	6	InChI=1S/C4H5NO/c1-2-6-5-3-4-5/h1H,3-4H2	InChIKey=YFIXMJWJEYBMBC-UHFFFAOYSA-N	96.61	Pred	-16.02	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	397.259	397.701	420.428	443.948	467.923	492.15	516.511	540.922	565.326	589.695	613.996	638.22	662.359	686.407
O=C1NCC=C1	1417	83.09	C4H5NO	1,5-dihydro-2H-pyrrol-2-one	11	6	InChI=1S/C4H5NO/c6-4-2-1-3-5-4/h1-2H,3H2,(H,5,6)	InChIKey=CDCHBOQVXIGZHA-UHFFFAOYSA-N	238.78	Pred	47.66	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	-9.973	-9.491	15.473	41.456	68.052	95.009	122.175	149.438	176.741	204.03	231.273	258.452	285.558	312.586
ON1C=CC=C1	1418	83.09	C4H5NO	1H-pyrrol-1-ol	11	6	InChI=1S/C4H5NO/c6-5-3-1-2-4-5/h1-4,6H	InChIKey=XBIAGSJDARBSKG-UHFFFAOYSA-N	152.73	Pred	4.3	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	142.084	142.561	167.139	192.676	218.778	245.219	271.849	298.56	325.291	352.012	378.673	405.269	431.793	458.232
OC1=CC=CN1	1419	83.09	C4H5NO	1H-pyrrol-2-ol	11	6	InChI=1S/C4H5NO/c6-4-2-1-3-5-4/h1-3,5-6H	InChIKey=WLODWTPNUWYZKN-UHFFFAOYSA-N	191.32	Pred	19.36	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	4.101	4.591	29.853	56.099	82.933	110.116	137.496	164.96	192.463	219.947	247.382	274.753	302.061	329.277
OC1=CNC=C1	1420	83.09	C4H5NO	1H-pyrrol-3-ol	11	6	InChI=1S/C4H5NO/c6-4-1-2-5-3-4/h1-3,5-6H	InChIKey=ZPOROQKDAPEMOL-UHFFFAOYSA-N	191.32	Pred	19.36	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	9.909	10.402	35.734	62.067	88.997	116.288	143.776	171.363	198.986	226.591	254.156	281.656	309.089	336.438
C#CN1CCO1	1421	83.09	C4H5NO	2-ethynyl-1,2-oxazetidine	11	6	InChI=1S/C4H5NO/c1-2-5-3-4-6-5/h1H,3-4H2	InChIKey=IEPBYRXIKSIRGL-UHFFFAOYSA-N	104.36	Pred	-13.35	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	350.982	351.451	375.615	400.703	426.326	452.254	478.345	504.505	530.679	556.822	582.91	608.93	634.862	660.71
N1C=CC=CO1	1422	83.09	C4H5NO	2H-1,2-oxazine	11	6	InChI=1S/C4H5NO/c1-2-4-6-5-3-1/h1-5H	InChIKey=BCHZICNRHXRCHY-UHFFFAOYSA-N	140.01	Pred	-12.75	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	150.354	150.844	176.012	202.264	229.155	256.441	283.946	311.562	339.218	366.867	394.475	422.02	449.503	476.895
N#CC(C=C)O	1423	83.09	C4H5NO	2-hydroxybut-3-enenitrile	11	6	InChI=1S/C4H5NO/c1-2-4(6)3-5/h2,4,6H,1H2	InChIKey=WKFMHXZXCCJSJK-UHFFFAOYSA-N	94	Exp	-18.75	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	50.681	51.119	73.646	96.895	120.576	144.521	168.602	192.741	216.887	241.006	265.067	289.056	312.959	336.781
N#CC(C=O)C	1424	83.09	C4H5NO	2-methyl-3-oxopropanenitrile	11	6	InChI=1S/C4H5NO/c1-4(2-5)3-6/h3-4H,1H3	InChIKey=IATHTLTVQXMDPC-UHFFFAOYSA-N	163.41	Pred	-32.29	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	9.522	9.952	31.95	54.723	77.968	101.505	125.192	148.949	172.72	196.468	220.156	243.779	267.314	290.771
CC1=NC=CO1	1425	83.09	C4H5NO	2-methyloxazole	11	6	InChI=1S/C4H5NO/c1-4-5-2-3-6-4/h2-3H,1H3	InChIKey=ZCHCHJQEWYIJDQ-UHFFFAOYSA-N	95.78	Pred	-34.38	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	16.398	16.872	41.277	66.691	92.698	119.056	145.601	172.23	198.883	225.513	252.087	278.588	305.018	331.353
C=CCN=C=O	1426	83.09	C4H5NO	3-isocyanatoprop-1-ene	11	6	InChI=1S/C4H5NO/c1-2-3-5-4-6/h2H,1,3H2	InChIKey=HXBPYFMVGFDZFT-UHFFFAOYSA-N	88	Exp	-53.02	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	22.172	22.601	44.67	67.551	90.939	114.636	138.504	162.453	186.436	210.391	234.298	258.139	281.904	305.591
N#CC=COC	1427	83.09	C4H5NO	3-methoxyacrylonitrile	11	6	InChI=1S/C4H5NO/c1-6-4-2-3-5/h2,4H,1H3	InChIKey=IPCRTSDORDQHRO-UHFFFAOYSA-N	150.66	Pred	-40.93	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	57.863	58.294	80.409	103.306	126.678	150.346	174.176	198.079	222.003	245.9	269.746	293.527	317.229	340.853
CC1=NOC=C1	1428	83.09	C4H5NO	3-methylisoxazole	11	6	InChI=1S/C4H5NO/c1-4-2-3-6-5-4/h2-3H,1H3	InChIKey=CUMCMYMKECWGHO-UHFFFAOYSA-N	95.78	Pred	-34.38	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	97.108	97.571	121.551	146.543	172.141	198.089	224.231	250.463	276.721	302.951	329.127	355.238	381.27	407.217
N#CCC(C)=O	1429	83.09	C4H5NO	3-oxobutanenitrile	11	6	InChI=1S/C4H5NO/c1-4(6)2-3-5/h2H2,1H3	InChIKey=OPXYNEYEDHAXOM-UHFFFAOYSA-N	163.86	Pred	-20.69	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	-26.46	-26.027	-3.906	19.001	42.38	66.049	89.877	113.771	137.685	161.57	185.4	209.16	232.844	256.441
CC1=CON=C1	1430	83.09	C4H5NO	4-methylisoxazole	11	6	InChI=1S/C4H5NO/c1-4-2-5-6-3-4/h2-3H,1H3	InChIKey=VHWFNFITHSPBSR-UHFFFAOYSA-N	95.78	Pred	-34.38	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	104.821	105.284	129.059	153.869	179.29	205.075	231.056	257.129	283.227	309.305	335.337	361.291	387.177	412.975
CC1=COC=N1	1431	83.09	C4H5NO	4-methyloxazole	11	6	InChI=1S/C4H5NO/c1-4-2-6-3-5-4/h2-3H,1H3	InChIKey=PUMREIFKTMLCAF-UHFFFAOYSA-N	88	Exp	-34.38	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	22.57	23.042	47.367	72.695	98.618	124.886	151.346	177.891	204.452	230.996	257.48	283.895	310.23	336.473
N#CCCC=O	1432	83.09	C4H5NO	4-oxobutanenitrile	11	6	InChI=1S/C4H5NO/c5-3-1-2-4-6/h4H,1-2H2	InChIKey=CGFGIKNLZTZJDE-UHFFFAOYSA-N	176.21	Pred	-21.05	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	1.023	1.451	23.475	46.36	69.773	93.507	117.422	141.419	165.441	189.447	213.4	237.289	261.1	284.832
CC1=CC=NO1	1433	83.09	C4H5NO	5-methylisoxazole	11	6	InChI=1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3	InChIKey=AGQOIYCTCOEHGR-UHFFFAOYSA-N	122	Exp	-34.38	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	95.471	95.946	120.488	146.061	172.246	198.795	225.542	252.382	279.25	306.095	332.89	359.617	386.272	412.838
C#CCC(N)=O	1434	83.09	C4H5NO	but-3-ynamide	11	6	InChI=1S/C4H5NO/c1-2-3-4(5)6/h1H,3H2,(H2,5,6)	InChIKey=OTDADMIMLSDQCC-UHFFFAOYSA-N	224.08	Pred	48.82	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	69.5	69.938	92.406	115.607	139.257	163.173	187.236	211.37	235.515	259.64	283.709	307.718	331.653	355.498
O=C=NC1CC1	1435	83.09	C4H5NO	isocyanatocyclopropane	11	6	InChI=1S/C4H5NO/c6-3-5-4-1-2-4/h4H,1-2H2	InChIKey=DBBRJAWSDTYYBM-UHFFFAOYSA-N	96.29	Pred	-41.43	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	52.615	53.071	76.524	100.853	125.697	150.852	176.177	201.58	226.997	252.394	277.739	303.007	328.211	353.317
C#CCNC=O	1436	83.09	C4H5NO	N-(prop-2-yn-1-yl)formamide	11	6	InChI=1S/C4H5NO/c1-2-3-5-4-6/h1,4H,3H2,(H,5,6)	InChIKey=MTEWKKSTWKALQI-UHFFFAOYSA-N	219.95	Pred	45.76	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	112.919	113.34	135.035	157.528	180.509	203.791	227.237	250.764	274.314	297.844	321.33	344.749	368.089	391.352
CNC(C#C)=O	1439	83.09	C4H5NO	N-methylpropiolamide	11	6	InChI=1S/C4H5NO/c1-3-4(6)5-2/h1H,2H3,(H,5,6)	InChIKey=WBVNBTCOCIGBDL-UHFFFAOYSA-N	218.19	Pred	40.9	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	112.515	112.944	134.756	157.287	180.254	203.493	226.88	250.339	273.814	297.261	320.66	343.991	367.248	390.423
N#CC1COC1	1441	83.09	C4H5NO	oxetane-3-carbonitrile	11	6	InChI=1S/C4H5NO/c5-1-4-2-6-3-4/h4H,2-3H2	InChIKey=PXDVPPINZKNVNF-UHFFFAOYSA-N	154.72	Pred	-27.83	Pred	N		4	5	0	0	0	0	0	0	0	1	1	0	0	0	0	85.138	85.612	109.988	135.36	161.321	187.629	214.126	240.712	267.329	293.922	320.465	346.943	373.348	399.671
C1=CNNN=C1	1442	83.094	C3H5N3	1,2-dihydro-1,2,3-triazine	11	6	InChI=1S/C3H5N3/c1-2-4-6-5-3-1/h1-4,6H	InChIKey=NTSJGNVMDZAPJE-UHFFFAOYSA-N	238.03	Pred	55.28	Pred	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	386.163	386.818	420.577	455.535	491.178	527.204	563.416	599.694	635.965	672.177	708.294	744.303	780.193	815.956
C\1=N\C=N/CN/1	1443	83.094	C3H5N3	1,2-dihydro-1,3,5-triazine	11	6	InChI=1S/C3H5N3/c1-4-2-6-3-5-1/h1-2H,3H2,(H,4,5,6)	InChIKey=RMQOXNXLVICLNK-UHFFFAOYSA-N	273.11	Pred	67.76	Pred	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	271.839	272.49	305.887	340.42	375.595	411.127	446.823	482.565	518.291	553.943	589.493	624.927	660.232	695.408
n1ccn(N)c1	1444	83.094	C3H5N3	1H-imidazol-1-amine	11	6	InChI=1S/C3H5N3/c4-6-2-1-5-3-6/h1-3H,4H2	InChIKey=MXZANEWAFZMPKW-UHFFFAOYSA-N	244.95	Pred	45.38	Pred	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	346.571	347.219	380.519	414.938	449.998	485.404	520.976	556.596	592.198	627.731	663.163	698.478	733.674	768.74
NC1=NC=CN1	1445	83.094	C3H5N3	1H-imidazol-2-amine	11	6	InChI=1S/C3H5N3/c4-3-5-1-2-6-3/h1-2H,(H3,4,5,6)	InChIKey=DEPDDPLQZYCHOH-UHFFFAOYSA-N	300.02	Pred	76.45	Pred	Y	(DNP 2017)	3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	249.406	250.049	283.028	317.069	351.716	386.685	421.797	456.956	492.087	527.145	562.101	596.94	631.654	666.243
NC1=CNC=N1	1446	83.094	C3H5N3	1H-imidazol-4-amine	11	6	InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)	InChIKey=QRZMXADUXZADTF-UHFFFAOYSA-N	300.02	Pred	76.45	Pred	Y	(Irwin et al. 2012, ExPaSy 2015)	3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	247.771	248.419	281.66	315.923	350.762	385.907	421.19	456.509	491.793	527.008	562.113	597.104	631.971	666.701
NC1=CN=CN1	1447	83.094	C3H5N3	1H-imidazol-5-amine	11	6	InChI=1S/C3H5N3/c4-3-1-5-2-6-3/h1-2H,4H2,(H,5,6)	InChIKey=QRZMXADUXZADTF-UHFFFAOYSA-N	300.02	Pred	76.45	Pred	Y	(ExPaSy 2015)	3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	253.43	254.069	286.863	320.688	355.087	389.795	424.642	459.521	494.369	529.145	563.815	598.361	632.794	667.082
NN1N=CC=C1	1448	83.094	C3H5N3	1H-pyrazol-1-amine	11	6	InChI=1S/C3H5N3/c4-6-3-1-2-5-6/h1-3H,4H2	InChIKey=NYIGEYYREVRXES-UHFFFAOYSA-N	177.08	Pred	11.66	Pred	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	382.336	382.95	414.47	447.13	480.444	514.115	547.961	581.861	615.745	649.568	683.287	716.902	750.392	783.753
NC1=NNC=C1	1449	83.094	C3H5N3	1H-pyrazol-3-amine	11	6	InChI=1S/C3H5N3/c4-3-1-2-5-6-3/h1-2H,(H3,4,5,6)	InChIKey=JVVRJMXHNUAPHW-UHFFFAOYSA-N	246.58	Pred	55.65	Pred	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	298.288	298.944	332.322	366.731	401.717	437.011	472.449	507.926	543.373	578.74	614.009	649.161	684.194	719.095
NC1=CNN=C1	1450	83.094	C3H5N3	1H-pyrazol-4-amine	11	6	InChI=1S/C3H5N3/c4-3-1-5-6-2-3/h1-2H,4H2,(H,5,6)	InChIKey=AXINVSXSGNSVLV-UHFFFAOYSA-N	246.58	Pred	81	Exp	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	301.232	301.882	335.038	369.208	403.964	439.026	474.225	509.468	544.677	579.819	614.852	649.778	684.576	719.24
CN1N=NC=C1	1451	83.094	C3H5N3	1-methyl-1H-1,2,3-triazole	11	6	InChI=1S/C3H5N3/c1-6-3-2-4-5-6/h2-3H,1H3	InChIKey=JWAWEQBUZOGIBZ-UHFFFAOYSA-N	128.84	Pred	13.63	Pred	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	342.664	343.308	376.464	410.772	445.724	481.031	516.489	551.991	587.475	622.875	658.17	693.348	728.399	763.313
CN1N=CN=C1	1452	83.094	C3H5N3	1-methyl-1H-1,2,4-triazole	11	6	InChI=1S/C3H5N3/c1-6-3-4-2-5-6/h2-3H,1H3	InChIKey=MWZDIEIXRBWPLG-UHFFFAOYSA-N	128.84	Pred	13.63	Pred	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	308.17	308.811	341.659	375.647	410.279	445.255	480.381	515.547	550.687	585.747	620.693	655.529	690.224	724.786
C=1C\C=N/NN=1	1453	83.094	C3H5N3	2,5-dihydro-1,2,3-triazine	11	6	InChI=1S/C3H5N3/c1-2-4-6-5-3-1/h2-3,6H,1H2	InChIKey=CJUYNKWJWWMLJW-UHFFFAOYSA-N	219.94	Pred	39.13	Pred	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	339.986	340.65	374.728	410.008	445.967	482.294	518.803	555.366	591.911	628.395	664.784	701.047	737.199	773.215
CN1N=CC=N1	1454	83.094	C3H5N3	2-methyl-2H-1,2,3-triazole	11	6	InChI=1S/C3H5N3/c1-6-4-2-3-5-6/h2-3H,1H3	InChIKey=NGCXHCGUQHIOLZ-UHFFFAOYSA-N	128.84	Pred	13.63	Pred	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	358.091	358.731	391.518	425.447	460.019	494.931	530	565.115	600.195	635.201	670.096	704.877	739.524	774.032
NC(N)=CC#N	1455	83.094	C3H5N3	3,3-diaminoacrylonitrile	11	6	InChI=1S/C3H5N3/c4-2-1-3(5)6/h1H,5-6H2	InChIKey=DQDDGCDRIVTXOX-UHFFFAOYSA-N	212.54	Pred	27.92	Pred	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	237.03	237.639	268.674	300.408	332.533	364.871	397.289	429.717	462.098	494.401	526.592	558.665	590.612	622.431
CC1=NNC=N1	1456	83.094	C3H5N3	3-methyl-1H-1,2,4-triazole	11	6	InChI=1S/C3H5N3/c1-3-4-2-5-6-3/h2H,1H3,(H,4,5,6)	InChIKey=PZKFSRWSQOQYNR-UHFFFAOYSA-N	209.54	Pred	30.17	Pred	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	274.921	275.562	308.33	342.199	376.675	411.485	446.437	481.423	516.376	551.25	586.009	620.657	655.171	689.542
CC1=CNN=N1	1457	83.094	C3H5N3	4-methyl-1H-1,2,3-triazole	11	6	InChI=1S/C3H5N3/c1-3-2-4-6-5-3/h2H,1H3,(H,4,5,6)	InChIKey=GVSNQMFKEPBIOY-UHFFFAOYSA-N	209.54	Pred	30.17	Pred	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	309.949	310.589	343.482	377.492	412.131	447.109	482.237	517.406	552.548	587.614	622.572	657.408	692.118	726.699
n1ncn(c1)C	1458	83.094	C3H5N3	4-methyl-4H-1,2,4-triazole	11	6	InChI=1S/C3H5N3/c1-6-2-4-5-3-6/h2-3H,1H3	InChIKey=XILPCSMEKCBYFO-UHFFFAOYSA-N	128.84	Pred	13.63	Pred	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	303.851	304.487	337.301	371.259	405.863	440.807	475.911	511.051	546.166	581.203	616.128	650.932	685.617	720.154
C1CC1N=[N+]=[N-]	1459	83.094	C3H5N3	azidocyclopropane	11	6	InChI=1S/C3H5N3/c4-6-5-3-1-2-3/h3H,1-2H2	InChIKey=ICJCDQBFQWMLJL-UHFFFAOYSA-N	353.27	Pred	132.81	Pred	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	484.952	485.579	517.702	550.8	584.428	618.343	652.378	686.436	720.457	754.396	788.223	821.935	855.518	888.963
C=C(N)NC#N	1460	83.094	C3H5N3	N-(1-aminovinyl)cyanamide	11	6	InChI=1S/C3H5N3/c1-3(5)6-2-4/h6H,1,5H2	InChIKey=BKEVGXRDJXNKRJ-UHFFFAOYSA-N	189.41	Pred	16.27	Pred	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	306.015	306.622	337.429	368.946	400.854	432.968	465.157	497.343	529.477	561.529	593.454	625.271	656.951	688.5
N#C\N=C(\N)C	1461	83.094	C3H5N3	N'-cyanoacetimidamide	11	6	InChI=1S/C3H5N3/c1-3(5)6-2-4/h1H3,(H2,5,6)	InChIKey=KKZFHAKALPLYLL-UHFFFAOYSA-N	182.27	Pred	-12.54	Pred	N		3	5	0	0	0	0	0	0	0	3	0	0	0	0	0	251.595	252.2	282.99	314.531	346.488	378.666	410.93	443.19	475.404	507.528	539.534	571.416	603.169	634.789
C1CC=CCN1	1464	83.134	C5H9N	1,2,3,6-tetrahydropyridine	15	6	InChI=1S/C5H9N/c1-2-4-6-5-3-1/h1-2,6H,3-5H2	InChIKey=FTAHXMZRJCZXDL-UHFFFAOYSA-N	108	Exp	-48	Exp	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	148.504	149.302	190.435	233.501	277.754	322.728	368.116	413.722	459.417	505.106	550.722	596.246	641.637	686.894
C1C2(CCC2)N1	1465	83.134	C5H9N	1-azaspiro[2.3]hexane	15	6	InChI=1S/C5H9N/c1-2-5(3-1)4-6-5/h6H,1-4H2	InChIKey=IJBXVKITOJFLBF-UHFFFAOYSA-N	113.21	Pred	-2.78	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	235.336	236.139	277.613	320.919	365.323	410.373	455.771	501.351	546.973	592.567	638.073	683.455	728.709	773.8
CC(C)C[N+]#[C-]	1466	83.134	C5H9N	1-isocyano-2-methylpropane	15	6	InChI=1S/C5H9N/c1-5(2)4-6-3/h5H,4H2,1-2H3	InChIKey=SSWVVEYZXQCZNK-UHFFFAOYSA-N	5.74	Pred	-123.63	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	121.974	122.52	150.793	180.601	211.347	242.666	274.296	306.075	337.895	369.67	401.35	432.91	464.329	495.592
CCCC[N+]#[C-]	1467	83.134	C5H9N	1-isocyanobutane	15	6	InChI=1S/C5H9N/c1-3-4-5-6-2/h3-5H2,1H3	InChIKey=FSBLVBBRXSCOKU-UHFFFAOYSA-N	120	Exp	-111.37	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	123.671	124.229	153.424	184.205	215.976	248.34	281.043	313.915	346.829	379.715	412.508	445.19	477.731	510.116
CN1CC=CC1	1468	83.134	C5H9N	1-methyl-2,5-dihydro-1H-pyrrole	15	6	InChI=1S/C5H9N/c1-6-4-2-3-5-6/h2-3H,4-5H2,1H3	InChIKey=AHVYPIQETPWLSZ-UHFFFAOYSA-N	94.79	Pred	-48.66	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	155.586	156.38	197.343	240.148	284.073	328.67	373.647	418.811	464.039	509.243	554.368	599.388	644.265	688.995
CC12C(N2)CC1	1469	83.134	C5H9N	1-methyl-5-azabicyclo[2.1.0]pentane	15	6	InChI=1S/C5H9N/c1-5-3-2-4(5)6-5/h4,6H,2-3H2,1H3	InChIKey=DITXRCPCMXNIKV-UHFFFAOYSA-N	104.17	Pred	-5.78	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	275.34	276.129	316.874	359.368	402.901	447.044	491.513	536.141	580.797	625.417	669.941	714.337	758.59	802.686
NC1(CC=C1)C	1470	83.134	C5H9N	1-methylcyclobut-2-en-1-amine	15	6	InChI=1S/C5H9N/c1-5(6)3-2-4-5/h2-3H,4,6H2,1H3	InChIKey=KDXTVOHTJKLAOU-UHFFFAOYSA-N	108.53	Pred	-27.5	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	213.584	214.359	254.235	295.658	338	380.886	424.062	467.373	510.709	553.995	597.185	640.246	683.16	725.921
NC1(C=C)CC1	1471	83.134	C5H9N	1-vinylcyclopropan-1-amine	15	6	InChI=1S/C5H9N/c1-2-5(6)3-4-5/h2H,1,3-4,6H2	InChIKey=WYPJWIYXOLKXCY-UHFFFAOYSA-N	101.43	Pred	-29.07	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	213.286	214.048	253.339	294.165	335.917	378.224	420.828	463.58	506.356	549.094	591.737	634.253	676.631	718.856
C1CN=CCC1	1472	83.134	C5H9N	2,3,4,5-tetrahydropyridine	15	6	InChI=1S/C5H9N/c1-2-4-6-5-3-1/h4H,1-3,5H2	InChIKey=DWKUKQRKVCMOLP-UHFFFAOYSA-N	108.29	Pred	-46.78	Pred	Y	(Schulz and Dickschat 2007)	5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	125.162	125.967	167.534	211.046	255.741	301.158	346.979	393.014	439.135	485.241	531.28	577.206	623.009	668.673
C=CCC1CN1	1473	83.134	C5H9N	2-allylaziridine	15	6	InChI=1S/C5H9N/c1-2-3-5-4-6-5/h2,5-6H,1,3-4H2	InChIKey=GMLZIQLAIXSZHL-UHFFFAOYSA-N	113.04	Pred	-26.75	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	238.678	239.431	278.232	318.759	360.333	402.54	445.094	487.823	530.605	573.359	616.032	658.585	701.01	743.282
C1(C2)NCC2C1	1474	83.134	C5H9N	2-azabicyclo[2.1.1]hexane	15	6	InChI=1S/C5H9N/c1-4-2-5(1)6-3-4/h4-6H,1-3H2	InChIKey=HAHYXYKFMHJMIE-UHFFFAOYSA-N	118.78	Pred	-15.22	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	248.113	248.952	292.202	337.422	383.791	430.835	478.248	525.842	573.496	621.116	668.645	716.066	763.35	810.473
C12NCC1CC2	1475	83.134	C5H9N	2-azabicyclo[2.2.0]hexane	15	6	InChI=1S/C5H9N/c1-2-5-4(1)3-6-5/h4-6H,1-3H2	InChIKey=NPQFNLMDIWJTIH-UHFFFAOYSA-N	118.78	Pred	-15.22	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	220.278	221.103	263.564	307.99	353.567	399.834	446.478	493.313	540.202	587.069	633.852	680.522	727.054	773.445
C12NCCC1C2	1476	83.134	C5H9N	2-azabicyclo[3.1.0]hexane	15	6	InChI=1S/C5H9N/c1-2-6-5-3-4(1)5/h4-6H,1-3H2	InChIKey=WSSDGZWSPMAECX-UHFFFAOYSA-N	118.78	Pred	-15.22	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	174.763	175.58	217.806	261.978	307.31	353.34	399.759	446.371	493.05	539.716	586.299	632.771	679.115	725.313
CC(N1)=C1CC	1477	83.134	C5H9N	2-ethyl-3-methyl-1H-azirine	15	6	InChI=1S/C5H9N/c1-3-5-4(2)6-5/h6H,3H2,1-2H3	InChIKey=WMJLFHMLLPGRTD-UHFFFAOYSA-N	120.62	Pred	-8.63	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	312.523	313.247	350.64	389.56	429.423	469.851	510.582	551.468	592.391	633.265	674.043	714.704	755.224	795.583
CC(C)([N+]#[C-])C	1478	83.134	C5H9N	2-isocyano-2-methylpropane	15	6	InChI=1S/C5H9N/c1-5(2,3)6-4/h1-3H3	InChIKey=FAGLEPBREOXSAC-UHFFFAOYSA-N	-5.17	Pred	-118.1	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	126.508	127.089	157.095	188.472	220.686	253.394	286.36	319.441	352.533	385.56	418.478	451.263	483.902	516.372
CCC([N+]#[C-])C	1479	83.134	C5H9N	2-isocyanobutane	15	6	InChI=1S/C5H9N/c1-4-5(2)6-3/h5H,4H2,1-2H3	InChIKey=WMMGIBWFZLSMHE-UHFFFAOYSA-N	5.74	Pred	-123.63	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	121.233	121.778	150.102	179.939	210.705	242.035	273.675	305.457	337.274	369.045	400.723	432.28	463.689	494.947
CC1C2(CC2)N1	1480	83.134	C5H9N	2-methyl-1-azaspiro[2.2]pentane	15	6	InChI=1S/C5H9N/c1-4-5(6-4)2-3-5/h4,6H,2-3H2,1H3	InChIKey=UPFVKEWYGCDAJD-UHFFFAOYSA-N	104.17	Pred	-5.78	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	275.262	276.039	316.097	357.83	400.569	443.902	487.554	531.367	575.211	619.011	662.713	706.298	749.745	793.026
CC1(C=C)CN1	1481	83.134	C5H9N	2-methyl-2-vinylaziridine	15	6	InChI=1S/C5H9N/c1-3-5(2)4-6-5/h3,6H,1,4H2,2H3	InChIKey=FMMVANLVTSHXJK-UHFFFAOYSA-N	100.5	Pred	-18.46	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	235.9	236.661	275.778	316.483	358.141	400.373	442.915	485.598	528.322	571	613.575	656.033	698.343	740.506
CC1C(C=C)N1	1482	83.134	C5H9N	2-methyl-3-vinylaziridine	15	6	InChI=1S/C5H9N/c1-3-5-4(2)6-5/h3-6H,1H2,2H3	InChIKey=FECJDBORQATXHM-UHFFFAOYSA-N	106.19	Pred	-30.87	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	229.408	230.168	269.398	310.28	352.164	394.651	437.466	480.445	523.468	566.457	609.355	652.13	694.773	737.264
NCC(C#C)C	1483	83.134	C5H9N	2-methylbut-3-yn-1-amine	15	6	InChI=1S/C5H9N/c1-3-5(2)4-6/h1,5H,4,6H2,2H3	InChIKey=LOJZQZIHVLXRDD-UHFFFAOYSA-N	105.74	Pred	-31.87	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	249.261	249.991	287.431	326.355	366.195	406.591	447.296	488.153	529.051	569.912	610.689	651.351	691.873	732.257
NC(C)(C#C)C	1484	83.134	C5H9N	2-methylbut-3-yn-2-amine	15	6	InChI=1S/C5H9N/c1-4-5(2,3)6/h1H,6H2,2-3H3	InChIKey=VUGCBIWQHSRQBZ-UHFFFAOYSA-N	79.5	Exp	18	Exp	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	237.395	238.123	275.281	313.777	353.084	392.877	432.931	473.101	513.285	553.414	593.441	633.345	673.107	712.712
CCC(C)C#N	1485	83.134	C5H9N	2-methylbutanenitrile	15	6	InChI=1S/C5H9N/c1-3-5(2)4-6/h5H,3H2,1-2H3	InChIKey=RCEJCSULJQNRQQ-UHFFFAOYSA-N	125	Exp	-57.6	Pred	Y	(Gu et al. 2013, de Lacy Costello et al. 2014, El-Sayed 2014)	5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	106.66	107.357	143.43	181.041	219.602	258.738	298.196	337.811	377.467	417.082	456.612	496.024	535.301	574.423
CCCC1=CN1	1486	83.134	C5H9N	2-propyl-1H-azirine	15	6	InChI=1S/C5H9N/c1-2-3-5-4-6-5/h4,6H,2-3H2,1H3	InChIKey=GLZFKLINOJNBII-UHFFFAOYSA-N	122.62	Pred	-14.31	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	329.785	330.51	367.876	406.842	446.784	487.306	528.15	569.145	610.182	651.176	692.076	732.854	773.495	813.983
C=CC1NCC1	1487	83.134	C5H9N	2-vinylazetidine	15	6	InChI=1S/C5H9N/c1-2-5-3-4-6-5/h2,5-6H,1,3-4H2	InChIKey=AYJIVPQVCPWOPT-UHFFFAOYSA-N	115.2	Pred	-27.88	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	201.902	202.678	242.835	284.798	327.85	371.561	415.634	459.895	504.214	548.511	592.719	636.828	680.792	724.614
C12CNCC1C2	1488	83.134	C5H9N	3-azabicyclo[3.1.0]hexane	15	6	InChI=1S/C5H9N/c1-4-2-6-3-5(1)4/h4-6H,1-3H2	InChIKey=HGWUUOXXAIISDB-UHFFFAOYSA-N	118.78	Pred	-15.22	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	174.946	175.761	217.836	261.873	307.09	353.014	399.33	445.849	492.44	539.015	585.513	631.904	678.163	724.277
CC1CNC=C1	1489	83.134	C5H9N	3-methyl-2,3-dihydro-1H-pyrrole	15	6	InChI=1S/C5H9N/c1-5-2-3-6-4-5/h2-3,5-6H,4H2,1H3	InChIKey=VLBGIFUKQYTZCN-UHFFFAOYSA-N	122.14	Pred	-26.35	Pred	Y	(Wishart et al. 2013)	5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	138.795	139.581	180.073	222.362	265.745	309.787	354.193	398.793	443.452	488.092	532.65	577.096	621.407	665.578
CC(C)CC#N	1490	83.134	C5H9N	3-methylbutanenitrile	15	6	InChI=1S/C5H9N/c1-5(2)3-4-6/h5H,3H2,1-2H3	InChIKey=QHDRKFYEGYYIIK-UHFFFAOYSA-N	127.5	Exp	-101	Exp	Y	(Buttery and Ling 1993, Ron and Louisa 1993)	5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	109.844	110.557	147.163	185.312	224.407	264.075	304.062	344.204	384.391	424.534	464.586	504.528	544.33	583.972
NC(C1)CC1=C	1491	83.134	C5H9N	3-methylenecyclobutan-1-amine	15	6	InChI=1S/C5H9N/c1-4-2-5(6)3-4/h5H,1-3,6H2	InChIKey=CCDBTPTWKSVCET-UHFFFAOYSA-N	112.01	Pred	-31.97	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	174.495	175.29	216.195	258.784	302.381	346.581	391.116	435.817	480.565	525.277	569.899	614.411	658.791	703.013
C=CC1CNC1	1492	83.134	C5H9N	3-vinylazetidine	15	6	InChI=1S/C5H9N/c1-2-5-3-6-4-5/h2,5-6H,1,3-4H2	InChIKey=AVFCJUOQCOXIGQ-UHFFFAOYSA-N	115.2	Pred	-27.88	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	207.082	207.868	248.543	291.04	334.637	378.898	423.532	468.349	513.233	558.1	602.881	647.561	692.098	736.495
C1CC2(CC2)N1	1493	83.134	C5H9N	4-azaspiro[2.3]hexane	15	6	InChI=1S/C5H9N/c1-2-5(1)3-4-6-5/h6H,1-4H2	InChIKey=RBWVZFZPIWEEHW-UHFFFAOYSA-N	113.21	Pred	-2.78	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	235.236	236.037	277.497	320.771	365.127	410.114	455.45	500.956	546.505	592.022	637.446	682.751	727.921	772.933
CC1=CNCC1	1494	83.134	C5H9N	4-methyl-2,3-dihydro-1H-pyrrole	15	6	InChI=1S/C5H9N/c1-5-2-3-6-4-5/h4,6H,2-3H2,1H3	InChIKey=QFJLDRWTXZTXPP-UHFFFAOYSA-N	126.85	Pred	-16.6	Pred	Y	(DNP 2017)	5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	131.535	132.312	172.305	214.084	256.953	300.482	344.381	388.464	432.618	476.748	520.792	564.733	608.535	652.195
C1(CC2)CC2N1	1495	83.134	C5H9N	5-azabicyclo[2.1.1]hexane	15	6	InChI=1S/C5H9N/c1-2-5-3-4(1)6-5/h4-6H,1-3H2	InChIKey=WYVFAIDIZFAWMI-UHFFFAOYSA-N	118.78	Pred	-15.22	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	241.653	242.494	285.728	330.941	377.307	424.352	471.77	519.368	567.026	614.646	662.19	709.614	756.9	804.034
C1C2(CC2)CN1	1496	83.134	C5H9N	5-azaspiro[2.3]hexane	15	6	InChI=1S/C5H9N/c1-2-5(1)3-6-4-5/h6H,1-4H2	InChIKey=RHVACWSWOHDPBX-UHFFFAOYSA-N	113.21	Pred	-2.78	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	238.628	239.433	280.83	324.065	368.393	413.374	458.71	504.218	549.781	595.312	640.756	686.089	731.275	776.321
CC1=CCCN1	1497	83.134	C5H9N	5-methyl-2,3-dihydro-1H-pyrrole	15	6	InChI=1S/C5H9N/c1-5-3-2-4-6-5/h3,6H,2,4H2,1H3	InChIKey=MUUWQYQRBFVTIB-UHFFFAOYSA-N	126.85	Pred	-16.6	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	131.405	132.188	172.668	214.929	258.272	302.263	346.625	391.165	435.769	480.345	524.845	569.232	613.483	657.587
C1(CCC2)C2N1	1498	83.134	C5H9N	6-azabicyclo[3.1.0]hexane	15	6	InChI=1S/C5H9N/c1-2-4-5(3-1)6-4/h4-6H,1-3H2	InChIKey=YZXVYUZDVBWITQ-UHFFFAOYSA-N	118.78	Pred	-15.22	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	195.343	196.151	237.868	281.552	326.41	371.972	417.928	464.084	510.31	556.521	602.649	648.667	694.556	740.297
NCC1CC=C1	1499	83.134	C5H9N	cyclobut-2-en-1-ylmethanamine	15	6	InChI=1S/C5H9N/c6-4-5-2-1-3-5/h1-2,5H,3-4,6H2	InChIKey=VPHKGCJQKBCQHF-UHFFFAOYSA-N	120.91	Pred	-35.84	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	234.155	234.909	273.86	314.503	356.174	398.463	441.086	483.881	526.72	569.534	612.258	654.865	697.339	739.658
NC1=CCCC1	1500	83.134	C5H9N	cyclopent-1-en-1-amine	15	6	InChI=1S/C5H9N/c6-5-3-1-2-4-5/h3H,1-2,4,6H2	InChIKey=OQGVPWWLCUMRCI-UHFFFAOYSA-N	127.74	Pred	-27.22	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	123.559	124.348	164.849	207.094	250.399	294.346	338.653	383.146	427.701	472.239	516.693	561.041	605.256	649.33
NC1CCC=C1	1501	83.134	C5H9N	cyclopent-2-en-1-amine	15	6	InChI=1S/C5H9N/c6-5-3-1-2-4-5/h1,3,5H,2,4,6H2	InChIKey=VSYCRDXNSAXDIU-UHFFFAOYSA-N	123.04	Pred	-36.98	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	137.779	138.561	178.844	220.934	264.128	307.986	352.223	396.649	441.146	485.631	530.034	574.328	618.498	662.523
NC(C1)C(C=C1)	1502	83.134	C5H9N	cyclopent-3-en-1-amine	15	6	InChI=1S/C5H9N/c6-5-3-1-2-4-5/h1-2,5H,3-4,6H2	InChIKey=LJSBEPFUQWPNBZ-UHFFFAOYSA-N	123.04	Pred	-36.98	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	143.935	144.728	185.76	228.603	272.545	317.158	362.144	407.325	452.576	497.804	542.963	588.013	632.934	677.708
CN(CC#C)C	1503	83.134	C5H9N	N,N-dimethylprop-2-yn-1-amine	15	6	InChI=1S/C5H9N/c1-4-5-6(2)3/h1H,5H2,2-3H3	InChIKey=ILBIXZPOMJFOJP-UHFFFAOYSA-N	79.58	Pred	-57.4	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	288.581	289.31	326.816	365.833	405.779	446.289	487.109	528.075	569.082	610.046	650.914	691.667	732.276	772.74
CCNCC#C	1504	83.134	C5H9N	N-ethylprop-2-yn-1-amine	15	6	InChI=1S/C5H9N/c1-3-5-6-4-2/h1,6H,4-5H2,2H3	InChIKey=QLWUUDMYTAATJZ-UHFFFAOYSA-N	101.46	Pred	-40.92	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	268.256	268.961	305.254	343.123	381.958	421.386	461.143	501.069	541.043	580.989	620.85	660.594	700.21	739.681
CNCCC#C	1505	83.134	C5H9N	N-methylbut-3-yn-1-amine	15	6	InChI=1S/C5H9N/c1-3-4-5-6-2/h1,6H,4-5H2,2H3	InChIKey=OOFSDSHCWBZGQL-UHFFFAOYSA-N	101.46	Pred	-40.92	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	263.433	264.151	301.071	339.571	379.045	419.113	459.517	500.085	540.706	581.3	621.807	662.209	702.476	742.596
CNC(C#C)C	1506	83.134	C5H9N	N-methylbut-3-yn-2-amine	15	6	InChI=1S/C5H9N/c1-4-5(2)6-3/h1,5-6H,2-3H3	InChIKey=SEDYEJKMKNWLGX-UHFFFAOYSA-N	86.85	Pred	-52.69	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	274.008	274.739	312.342	351.449	391.474	432.055	472.942	513.978	555.06	596.094	637.041	677.872	718.564	759.105
CNC1CC=C1	1507	83.134	C5H9N	N-methylcyclobut-2-en-1-amine	15	6	InChI=1S/C5H9N/c1-6-5-3-2-4-5/h2-3,5-6H,4H2,1H3	InChIKey=PDKIALQFROPJBQ-UHFFFAOYSA-N	102.47	Pred	-56.52	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	249.473	250.22	288.748	328.986	370.257	412.144	454.367	496.757	539.192	581.593	623.899	666.091	708.149	750.051
NC(C#C)CC	1508	83.134	C5H9N	pent-1-yn-3-amine	15	6	InChI=1S/C5H9N/c1-3-5(6)4-2/h1,5H,4,6H2,2H3	InChIKey=MSNZFDLOGHAYJE-UHFFFAOYSA-N	105.74	Pred	-31.87	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	244.594	245.331	283.155	322.468	362.691	403.474	444.561	485.803	527.085	568.329	609.489	650.534	691.439	732.201
NCCC#CC	1509	83.134	C5H9N	pent-3-yn-1-amine	15	6	InChI=1S/C5H9N/c1-2-3-4-5-6/h4-6H2,1H3	InChIKey=IFGQNSAUMOFJNS-UHFFFAOYSA-N	128.55	Pred	11.86	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	219.638	220.329	255.94	293.051	331.096	369.714	408.66	447.766	486.931	526.062	565.114	604.053	642.866	681.534
NCCCC#C	1510	83.134	C5H9N	pent-4-yn-1-amine	15	6	InChI=1S/C5H9N/c1-2-3-4-5-6/h1H,3-6H2	InChIKey=LMDDPGHBJXJGAC-UHFFFAOYSA-N	119.93	Pred	-20.23	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	247.805	248.518	285.316	323.67	362.984	402.884	443.116	483.513	523.963	564.39	604.73	644.968	685.077	725.029
NC(CC#C)C	1511	83.134	C5H9N	pent-4-yn-2-amine	15	6	InChI=1S/C5H9N/c1-3-4-5(2)6/h1,5H,4,6H2,2H3	InChIKey=ATNZRYIKSXYJKY-UHFFFAOYSA-N	105.74	Pred	-31.87	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	234.996	235.73	273.45	312.632	352.715	393.342	434.273	475.349	516.463	557.534	598.52	639.383	680.12	720.696
NC(C=C)C=C	1512	83.134	C5H9N	penta-1,4-dien-3-amine	15	6	InChI=1S/C5H9N/c1-3-5(6)4-2/h3-5H,1-2,6H2	InChIKey=PGDDUGFZXIFZHJ-UHFFFAOYSA-N	93.72	Pred	-60.63	Pred	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	188.335	189.074	226.83	266.102	306.313	347.088	388.182	429.439	470.737	512.008	553.188	594.259	635.19	675.982
CCCCC#N	1513	83.134	C5H9N	pentanenitrile	15	6	InChI=1S/C5H9N/c1-2-3-4-5-6/h2-4H2,1H3	InChIKey=RFFFKMOABOFIDF-UHFFFAOYSA-N	141.3	Exp	-96.2	Exp	Y	(DNP 2017)	5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	113.64	114.329	149.873	187.03	225.185	263.958	303.07	342.352	381.692	421.004	460.229	499.345	538.321	577.157
CC(C)(C)C#N	1514	83.134	C5H9N	pivalonitrile	15	6	InChI=1S/C5H9N/c1-5(2,3)4-6/h1-3H3	InChIKey=JAMNHZBIQDNHMM-UHFFFAOYSA-N	106.1	Exp	15	Exp	N		5	9	0	0	0	0	0	0	0	1	0	0	0	0	0	114.522	115.279	154.175	194.478	235.631	277.305	319.251	361.318	403.41	445.445	487.38	529.188	570.844	612.352
NC(Cl)(F)	1520	83.4904	CH3ClFN	chlorofluoromethanamine	7	4	InChI=1S/CH3ClFN/c2-1(3)4/h1H,4H2	InChIKey=VISUJKSAFBWKAM-UHFFFAOYSA-N	53.22	Pred	-77.97	Pred	N		1	3	0	0	0	1	1	0	0	1	0	0	0	0	0	-217.125	-216.677	-194.014	-170.786	-147.235	-123.516	-99.725	-75.926	-52.147	-28.425	-4.765	18.82	42.324	65.743
C=CB(F)C=C	1522	83.9004	C4H6BF	fluorodivinylborane	12	6	InChI=1S/C4H6BF/c1-3-5(6)4-2/h3-4H,1-2H2	InChIKey=HOIGAJXXOVBOIN-UHFFFAOYSA-N	16.81	Pred	-128.23	Pred	N		4	6	0	1	0	0	1	0	0	0	0	0	0	0	0	-212.638	-212.232	-191.267	-169.359	-146.831	-123.898	-100.707	-77.361	-53.94	-30.485	-7.035	16.395	39.781	63.123
B(C)(C)OC=C	1525	83.925	C4H9BO	dimethyl(vinyloxy)borane	15	6	InChI=1S/C4H9BO/c1-4-6-5(2)3/h4H,1H2,2-3H3	InChIKey=KXNKBWDUNQYGKF-UHFFFAOYSA-N	43.74	Pred	-108.67	Pred	N		4	9	0	1	0	0	0	0	0	0	1	0	0	0	0	-191.569	-190.845	-153.571	-115.008	-75.662	-35.859	4.189	44.34	84.491	124.587	164.579	204.447	244.168	283.748
B(C)(CC)CC	1527	83.969	C5H13B	diethyl(methyl)borane	19	6	InChI=1S/C5H13B/c1-4-6(3)5-2/h4-5H2,1-3H3	InChIKey=SCQZSLIVUXEOKQ-UHFFFAOYSA-N	44.68	Pred	-113	Pred	N		5	13	0	1	0	0	0	0	0	0	0	0	0	0	0	-21.116	-20.152	29.412	81.044	133.941	187.592	241.653	295.903	350.182	404.39	458.465	512.36	566.055	619.538
PC(F)F	1530	84.0056	CH3F2P	(difluoromethyl)phosphane	7	4	InChI=1S/CH3F2P/c2-1(3)4/h1H,4H2	InChIKey=HGVLQMWHKAMCMG-UHFFFAOYSA-N	-4.26	Pred	-135.37	Pred	N		1	3	0	0	0	0	2	0	0	0	0	1	0	0	0	-423.892	-423.582	-407.418	-390.48	-373.092	-355.431	-337.605	-319.696	-301.749	-283.799	-264.784	-241.663	-218.348	-195.273
O=C/1/N=N\N=N\1	1532	84.038	CN4O	5H-tetrazol-5-one	6	6	InChI=1S/CN4O/c6-1-2-4-5-3-1	InChIKey=OUOJIFQQBPKAMU-UHFFFAOYSA-N	190.13	Pred	39.55	Pred	N		1	0	0	0	0	0	0	0	0	4	1	0	0	0	0	410.488	410.857	429.476	448.093	466.599	484.975	503.209	521.306	539.27	557.118	574.844	592.473	609.994	627.433
C(C(F)(F)F)	1533	84.0412	C2H3F3	1,1,1-trifluoroethane	8	5	InChI=1S/C2H3F3/c1-2(3,4)5/h1H3	InChIKey=UJPMYEOUBPIPHQ-UHFFFAOYSA-N	-47.5	Exp	-111.3	Exp	N		2	3	0	0	0	0	3	0	0	0	0	0	0	0	0	-679.61	-679.163	-656.384	-633.004	-609.259	-585.303	-561.233	-537.127	-513.013	-488.925	-464.883	-440.896	-416.966	-393.105
C(F)(C(F)F)	1534	84.0412	C2H3F3	1,1,2-trifluoroethane	8	5	InChI=1S/C2H3F3/c3-1-2(4)5/h2H,1H2	InChIKey=WGZYQOSEVSXDNI-UHFFFAOYSA-N	5	Exp	-84	Exp	N		2	3	0	0	0	0	3	0	0	0	0	0	0	0	0	-647.115	-646.713	-626.172	-604.904	-583.188	-561.211	-539.089	-516.898	-494.685	-472.488	-450.326	-428.22	-406.163	-384.169
FC#CC1=CO1	1535	84.0494	C4HFO	2-(fluoroethynyl)oxirene	7	6	InChI=1S/C4HFO/c5-2-1-4-3-6-4/h3H	InChIKey=MTELHLXRQBFVEA-UHFFFAOYSA-N	86.35	Pred	-16.42	Pred	N		4	1	0	0	0	0	1	0	0	0	1	0	0	0	0	301.087	301.037	298.588	296.037	293.46	290.897	288.377	285.902	283.476	281.099	278.758	276.456	274.195	271.968
FC(O1)=C1C#C	1536	84.0494	C4HFO	2-ethynyl-3-fluorooxirene	7	6	InChI=1S/C4HFO/c1-2-3-4(5)6-3/h1H	InChIKey=FONUPXMNELRPGH-UHFFFAOYSA-N	74.99	Pred	-43.04	Pred	N		4	1	0	0	0	0	1	0	0	0	1	0	0	0	0	199.54	199.491	196.893	194.195	191.456	188.728	186.025	183.353	180.717	178.115	175.538	172.993	170.479	167.995
C#CP1CC1	1537	84.0578	C4H5P	1-ethynylphosphirane	10	5	InChI=1S/C4H5P/c1-2-5-3-4-5/h1H,3-4H2	InChIKey=BGCXRXSFIGRQLQ-UHFFFAOYSA-N	82.31	Pred	-58.81	Pred	N		4	5	0	0	0	0	0	0	0	0	0	1	0	0	0	330.69	330.86	340.18	350.395	361.161	372.304	383.695	395.253	406.93	418.669	431.529	448.532	465.778	482.817
P1C=CC=C1	1538	84.0578	C4H5P	1H-phosphole	10	5	InChI=1S/C4H5P/c1-2-4-5-3-1/h1-5H	InChIKey=DJMUYABFXCIYSC-UHFFFAOYSA-N	83.66	Pred	-83.98	Pred	N		4	5	0	0	0	0	0	0	0	0	0	1	0	0	0	193.139	193.345	204.381	216.538	229.382	242.677	256.272	270.06	283.975	297.969	313.081	332.351	351.856	371.152
C=CPC#C	1539	84.0578	C4H5P	ethynyl(vinyl)phosphane	10	5	InChI=1S/C4H5P/c1-3-5-4-2/h1,4-5H,2H2	InChIKey=ACFWRBMZQQFRPZ-UHFFFAOYSA-N	70.28	Pred	-75.37	Pred	N		4	5	0	0	0	0	0	0	0	0	0	1	0	0	0	287.192	287.331	294.965	303.407	312.359	321.662	331.211	340.916	350.734	360.616	371.603	386.752	402.122	417.291
O=C1C(CO)=C1	1540	84.074	C4H4O2	2-(hydroxymethyl)cycloprop-2-en-1-one	10	6	InChI=1S/C4H4O2/c5-2-3-1-4(3)6/h1,5H,2H2	InChIKey=YZURNKPBQUTNBC-UHFFFAOYSA-N	187.06	Pred	10.87	Pred	Y	(DNP 2017)	4	4	0	0	0	0	0	0	0	0	2	0	0	0	0	73.859	74.161	89.53	105.371	121.503	137.807	154.197	170.63	187.053	203.447	219.8	236.096	252.322	268.491
O=C1C(O)C1=C	1541	84.074	C4H4O2	2-hydroxy-3-methylenecyclopropan-1-one	10	6	InChI=1S/C4H4O2/c1-2-3(5)4(2)6/h3,5H,1H2	InChIKey=RWCLCTYWAIRJIL-UHFFFAOYSA-N	168.1	Pred	3.41	Pred	Y	(DNP 2017)	4	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-18.554	-18.22	-1.17	16.379	34.227	52.261	70.401	88.586	106.783	124.959	143.088	161.177	179.208	197.181
C=C1CC(O1)=O	1542	84.074	C4H4O2	4-methyleneoxetan-2-one	10	6	InChI=1S/C4H4O2/c1-3-2-4(5)6-3/h1-2H2	InChIKey=WASQWSOJHCZDFK-UHFFFAOYSA-N	126.1	Exp	-6.5	Exp	N		4	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-135.579	-135.213	-116.386	-96.886	-76.986	-56.84	-36.561	-16.22	4.15	24.509	44.828	65.112	85.344	105.513
O=C(C=C=O)C	1543	84.074	C4H4O2	but-1-ene-1,3-dione	10	6	InChI=1S/C4H4O2/c1-4(6)2-3-5/h2H,1H3	InChIKey=BWRFQFVRMJWEQW-UHFFFAOYSA-N	67.66	Pred	-70.06	Pred	N		4	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-254.493	-254.2	-239.138	-223.505	-207.51	-191.283	-174.923	-158.49	-142.025	-125.571	-109.138	-92.744	-76.402	-60.111
OC(=O)C#C(C)	1544	84.074	C4H4O2	but-2-ynoic acid	10	6	InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6)	InChIKey=LUEHNHVFDCZTGL-UHFFFAOYSA-N	203	Exp	78	Exp	N		4	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-124.977	-124.662	-108.476	-91.799	-74.819	-57.644	-40.354	-23.005	-5.633	11.724	29.054	46.338	63.579	80.76
OC(=O)C(C#C)	1545	84.074	C4H4O2	but-3-ynoic acid	10	6	InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H,3H2,(H,5,6)	InChIKey=KKAHGSQLSTUDAV-UHFFFAOYSA-N	174.28	Pred	28.67	Pred	Y	(Irwin et al. 2012)	4	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-117.86	-117.55	-101.674	-85.303	-68.629	-51.77	-34.805	-17.793	-0.771	16.242	33.21	50.14	67.013	83.836
O=C1CCC1=O	1546	84.074	C4H4O2	cyclobutane-1,2-dione	10	6	InChI=1S/C4H4O2/c5-3-1-2-4(3)6/h1-2H2	InChIKey=QDMRCCGQLCIMLG-UHFFFAOYSA-N	168.73	Pred	0.82	Pred	N		4	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-174.057	-173.685	-154.842	-135.296	-115.337	-95.129	-74.776	-54.355	-33.906	-13.465	6.937	27.301	47.619	67.873
O=C(C1C=C1)O	1547	84.074	C4H4O2	cycloprop-2-ene-1-carboxylic acid	10	6	InChI=1S/C4H4O2/c5-4(6)3-1-2-3/h1-3H,(H,5,6)	InChIKey=DBWAQSJZNKRLLE-UHFFFAOYSA-N	173.23	Pred	14.23	Pred	Y	(DNP 2017)	4	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-47.205	-46.878	-30.216	-13.014	4.489	22.18	39.963	57.783	75.609	93.407	111.157	128.862	146.509	164.09
O=C1OCC=C1	1548	84.074	C4H4O2	furan-2(5H)-one	10	6	InChI=1S/C4H4O2/c5-4-2-1-3-6-4/h1-2H,3H2	InChIKey=VIHAEDVKXSOUAT-UHFFFAOYSA-N	86.5	Exp	4.5	Exp	Y	(Cho et al. 2008, de Lacy Costello et al. 2014)	4	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-215.443	-215.069	-195.784	-175.655	-155.019	-134.072	-112.949	-91.722	-70.452	-49.18	-27.929	-6.713	14.458	35.577
COC(C#C)=O	1549	84.074	C4H4O2	methyl propiolate	10	6	InChI=1S/C4H4O2/c1-3-4(5)6-2/h1H,2H3	InChIKey=IMAKHNTVDGLIRY-UHFFFAOYSA-N	104	Exp	-56.07	Pred	N		4	4	0	0	0	0	0	0	0	0	2	0	0	0	0	-64.698	-64.378	-48.097	-31.287	-14.145	3.205	20.672	38.203	55.756	73.296	90.808	108.274	125.695	143.06
NC(NC#C)=O	1550	84.078	C3H4N2O	1-ethynylurea	10	6	InChI=1S/C3H4N2O/c1-2-5-3(4)6/h1H,(H3,4,5,6)	InChIKey=YDMSIPOBNKHGGN-UHFFFAOYSA-N	204.84	Pred	37.58	Pred	N		3	4	0	0	0	0	0	0	0	2	1	0	0	0	0	128.389	128.85	152.225	176.099	200.241	224.522	248.856	273.183	297.469	321.688	345.815	369.854	393.8	417.63
OC1=NC=CN1	1551	84.078	C3H4N2O	1H-imidazol-2-ol	10	6	InChI=1S/C3H4N2O/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)	InChIKey=AICIYIDUYNFPRY-UHFFFAOYSA-N	290.02	Pred	77.87	Pred	N		3	4	0	0	0	0	0	0	0	2	1	0	0	0	0	38.107	38.648	66.405	95.017	124.107	153.442	182.895	212.375	241.829	271.229	300.544	329.769	358.89	387.91
ON1N=CC=C1	1552	84.078	C3H4N2O	1H-pyrazol-1-ol	10	6	InChI=1S/C3H4N2O/c6-5-3-1-2-4-5/h1-3,6H	InChIKey=QVCIPIYWPSPRFA-UHFFFAOYSA-N	162.92	Pred	9.44	Pred	N		3	4	0	0	0	0	0	0	0	2	1	0	0	0	0	272.351	272.89	300.445	328.887	357.814	387.01	416.331	445.683	475.017	504.295	533.493	562.604	591.614	620.525
OC1=NNC=C1	1553	84.078	C3H4N2O	1H-pyrazol-3-ol	10	6	InChI=1S/C3H4N2O/c6-3-1-2-4-5-3/h1-2H,(H2,4,5,6)	InChIKey=XBYRMPXUBGMOJC-UHFFFAOYSA-N	234.6	Pred	48.05	Pred	N		3	4	0	0	0	0	0	0	0	2	1	0	0	0	0	95.625	96.17	123.992	152.684	181.865	211.312	240.874	270.471	300.049	329.572	359.013	388.364	417.624	446.775
OC1=CNN=C1	1554	84.078	C3H4N2O	1H-pyrazol-4-ol	10	6	InChI=1S/C3H4N2O/c6-3-1-4-5-2-3/h1-2,6H,(H,4,5)	InChIKey=KAUABWYBFARJAF-UHFFFAOYSA-N	234.6	Pred	48.05	Pred	N		3	4	0	0	0	0	0	0	0	2	1	0	0	0	0	110.357	110.898	138.65	167.255	196.341	225.681	255.141	284.63	314.104	343.513	372.843	402.092	431.234	460.273
O=C(N)CC#N	1555	84.078	C3H4N2O	2-cyanoacetamide	10	6	InChI=1S/C3H4N2O/c4-2-1-3(5)6/h1H2,(H2,5,6)	InChIKey=DGJMPUGMZIKDRO-UHFFFAOYSA-N	270.88	Pred	121.5	Exp	N		3	4	0	0	0	0	0	0	0	2	1	0	0	0	0	-28.226	-27.73	-2.499	23.367	49.593	76.008	102.515	129.028	155.521	181.95	208.301	234.559	260.719	286.783
CC1=NN=CO1	1556	84.078	C3H4N2O	2-methyl-1,3,4-oxadiazole	10	6	InChI=1S/C3H4N2O/c1-3-5-4-2-6-3/h2H,1H3	InChIKey=ZMSIFDIKIXVLDF-UHFFFAOYSA-N	158.64	Pred	14.1	Pred	N		3	4	0	0	0	0	0	0	0	2	1	0	0	0	0	99.562	100.092	127.057	154.892	183.204	211.766	240.432	269.119	297.776	326.364	354.864	383.262	411.555	439.743
CC1=NON=C1	1557	84.078	C3H4N2O	3-methyl-1,2,5-oxadiazole	10	6	InChI=1S/C3H4N2O/c1-3-2-4-6-5-3/h2H,1H3	InChIKey=WBILDQZWYMFRNR-UHFFFAOYSA-N	107.01	Pred	-0.97	Pred	N		3	4	0	0	0	0	0	0	0	2	1	0	0	0	0	257.371	257.9	284.924	312.821	341.205	369.837	398.583	427.355	456.091	484.77	513.352	541.843	570.227	598.502
NC1=NOC=C1	1558	84.078	C3H4N2O	isoxazol-3-amine	10	6	InChI=1S/C3H4N2O/c4-3-1-2-6-5-3/h1-2H,(H2,4,5)	InChIKey=RHFWLPWDOYJEAL-UHFFFAOYSA-N	157.11	Pred	19.52	Pred	N		3	4	0	0	0	0	0	0	0	2	1	0	0	0	0	189.532	190.072	217.537	245.808	274.517	303.465	332.515	361.589	390.629	419.615	448.517	477.324	506.032	534.629
NC1=CON=C1	1559	84.078	C3H4N2O	isoxazol-4-amine	10	6	InChI=1S/C3H4N2O/c4-3-1-5-6-2-3/h1-2H,4H2	InChIKey=CVCYZCBJCQXUCN-UHFFFAOYSA-N	157.11	Pred	19.52	Pred	N		3	4	0	0	0	0	0	0	0	2	1	0	0	0	0	198.308	198.837	225.99	253.947	282.347	310.979	339.716	368.477	397.208	425.878	454.465	482.96	511.358	539.648
NC1=CC=NO1	1560	84.078	C3H4N2O	isoxazol-5-amine	10	6	InChI=1S/C3H4N2O/c4-3-1-2-5-6-3/h1-2H,4H2	InChIKey=IAXWZYXUKABJAN-UHFFFAOYSA-N	157.11	Pred	19.52	Pred	N		3	4	0	0	0	0	0	0	0	2	1	0	0	0	0	173.585	174.122	201.364	229.375	257.807	286.466	315.221	343.99	372.731	401.409	429.997	458.493	486.893	515.183
N#CCNC=O	1561	84.078	C3H4N2O	N-(cyanomethyl)formamide	10	6	InChI=1S/C3H4N2O/c4-1-2-5-3-6/h3H,2H2,(H,5,6)	InChIKey=HHENWUYAOCBSAE-UHFFFAOYSA-N	267.27	Pred	68.17	Pred	N		3	4	0	0	0	0	0	0	0	2	1	0	0	0	0	27.84	28.328	53.259	78.875	104.888	131.123	157.46	183.815	210.153	236.433	262.633	288.745	314.757	340.667
O=C(C)NC#N	1562	84.078	C3H4N2O	N-cyanoacetamide	10	6	InChI=1S/C3H4N2O/c1-3(6)5-2-4/h1H3,(H,5,6)	InChIKey=BNZBMEIFAOYZEA-UHFFFAOYSA-N	265.73	Pred	63.41	Pred	N		3	4	0	0	0	0	0	0	0	2	1	0	0	0	0	-4.747	-4.263	20.475	45.837	71.551	97.447	123.426	149.412	175.368	201.254	227.062	252.766	278.376	303.886
NC1=NC=CO1	1563	84.078	C3H4N2O	oxazol-2-amine	10	6	InChI=1S/C3H4N2O/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)	InChIKey=ACTKAGSPIFDCMF-UHFFFAOYSA-N	157.11	Pred	19.52	Pred	N		3	4	0	0	0	0	0	0	0	2	1	0	0	0	0	77.696	78.233	105.489	133.51	161.951	190.608	219.362	248.127	276.861	305.524	334.105	362.591	390.97	419.251
NC1=COC=N1	1564	84.078	C3H4N2O	oxazol-4-amine	10	6	InChI=1S/C3H4N2O/c4-3-1-6-2-5-3/h1-2H,4H2	InChIKey=NXWFZLSDGBWCMN-UHFFFAOYSA-N	157.11	Pred	19.52	Pred	N		3	4	0	0	0	0	0	0	0	2	1	0	0	0	0	84.374	84.907	112.116	140.126	168.566	197.239	226.011	254.798	283.557	312.249	340.858	369.372	397.785	426.09
NN1N=NC=C1	1565	84.082	C2H4N4	1H-1,2,3-triazol-1-amine	10	6	InChI=1S/C2H4N4/c3-6-2-1-4-5-6/h1-2H,3H2	InChIKey=MPSUGQWRVNRJEE-UHFFFAOYSA-N	186.78	Pred	30.97	Pred	N		2	4	0	0	0	0	0	0	0	4	0	0	0	0	0	462.759	463.446	498.621	534.793	571.495	608.455	645.507	682.546	719.523	756.39	793.12	829.713	866.157	902.455
NN1N=CN=C1	1566	84.082	C2H4N4	1H-1,2,4-triazol-1-amine	10	6	InChI=1S/C2H4N4/c3-6-2-4-1-5-6/h1-2H,3H2	InChIKey=NHAZGSRLKBTDBF-UHFFFAOYSA-N	186.78	Pred	30.97	Pred	N		2	4	0	0	0	0	0	0	0	4	0	0	0	0	0	430.289	430.976	466.158	502.328	539.024	575.977	613.012	650.032	686.985	723.826	760.529	797.093	833.508	869.771
CN1N=NN=C1	1567	84.082	C2H4N4	1-methyl-1H-tetrazole	10	6	InChI=1S/C2H4N4/c1-6-2-3-4-5-6/h2H,1H3	InChIKey=OMAFFHIGWTVZOH-UHFFFAOYSA-N	139.48	Pred	7.33	Pred	N		2	4	0	0	0	0	0	0	0	4	0	0	0	0	0	424.088	424.768	459.494	495.228	531.49	567.999	604.582	641.142	677.619	713.979	750.191	786.265	822.177	857.933
NC1=NNN=C1	1568	84.082	C2H4N4	2H-1,2,3-triazol-4-amine	10	6	InChI=1S/C2H4N4/c3-2-1-4-6-5-2/h1H,(H3,3,4,5,6)	InChIKey=JSIAIROWMJGMQZ-UHFFFAOYSA-N	258.3	Pred	69.52	Pred	N		2	4	0	0	0	0	0	0	0	4	0	0	0	0	0	379.585	380.28	415.59	451.788	488.449	525.321	562.251	599.153	635.971	672.682	709.242	745.663	781.941	818.058
CN1N=NC=N1	1569	84.082	C2H4N4	2-methyl-2H-tetrazole	10	6	InChI=1S/C2H4N4/c1-6-4-2-3-5-6/h2H,1H3	InChIKey=VRESBNUEIKZECD-UHFFFAOYSA-N	139.48	Pred	7.33	Pred	N		2	4	0	0	0	0	0	0	0	4	0	0	0	0	0	431.138	431.828	467.077	503.33	540.114	577.141	614.248	651.335	688.336	725.22	761.958	798.552	834.991	871.279
NN1C=NN=C1	1570	84.082	C2H4N4	4H-1,2,4-triazol-4-amine	10	6	InChI=1S/C2H4N4/c3-6-1-4-5-2-6/h1-2H,3H2	InChIKey=FMCUPJKTGNBGEC-UHFFFAOYSA-N	186.78	Pred	82.5	Exp	N		2	4	0	0	0	0	0	0	0	4	0	0	0	0	0	443.342	444.028	479.041	515.017	551.501	588.225	625.024	661.807	698.513	735.104	771.564	807.87	844.032	880.045
CC1=NNN=N1	1571	84.082	C2H4N4	5-methyl-2H-tetrazole	10	6	InChI=1S/C2H4N4/c1-2-3-5-6-4-2/h1H3,(H,3,4,5,6)	InChIKey=XZGLNCKSNVGDNX-UHFFFAOYSA-N	218.57	Pred	49.19	Pred	N		2	4	0	0	0	0	0	0	0	4	0	0	0	0	0	381.799	382.478	417.146	452.786	488.93	525.304	561.749	598.167	634.5	670.715	706.787	742.708	778.482	814.092
SC(F)(F)	1572	84.0838	CH2F2S	difluoromethanethiol	6	4	InChI=1S/CH2F2S/c2-1(3)4/h1,4H	InChIKey=KLJYQOSMCTZTGU-UHFFFAOYSA-N	21.16	Pred	-125.4	Pred	N		1	2	0	0	0	0	2	0	0	0	0	0	1	0	0	-399.755	-399.593	-390.917	-381.088	-370.662	-359.863	-348.83	-336.55	-319.278	-302.051	-284.876	-267.751	-250.677	-233.661
O=C=C=C=S	1573	84.092	C3OS	3-thioxopropa-1,2-dien-1-one	5	5	InChI=1S/C3OS/c4-2-1-3-5	InChIKey=RHUZNLULDNYSIW-UHFFFAOYSA-N	-10.97	Pred	-110.97	Pred	N		3	0	0	0	0	0	0	0	0	0	1	0	1	0	0	113.098	112.863	101.25	90.261	79.589	69.158	58.935	49.97	46.054	42.161	38.297	34.467	30.664	26.894
FC#CC1CC1	1574	84.0934	C5H5F	(fluoroethynyl)cyclopropane	11	6	InChI=1S/C5H5F/c6-4-3-5-1-2-5/h5H,1-2H2	InChIKey=DKLBLZFMOLZULH-UHFFFAOYSA-N	71.34	Pred	-37.21	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	185.322	185.6	199.978	215.201	230.975	247.114	263.492	280.027	296.655	313.323	330.009	346.691	363.358	379.995
FC(C1=CC1)=C	1575	84.0934	C5H5F	1-(1-fluorovinyl)cycloprop-1-ene	11	6	InChI=1S/C5H5F/c1-4(6)5-2-3-5/h2H,1,3H2	InChIKey=WCFPGBSYLAAUGC-UHFFFAOYSA-N	52.62	Pred	-94.83	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	150.98	151.256	165.732	181.009	196.804	212.948	229.312	245.812	262.39	279.001	295.619	312.216	328.796	345.339
FC=CC1=CC1	1576	84.0934	C5H5F	1-(2-fluorovinyl)cycloprop-1-ene	11	6	InChI=1S/C5H5F/c6-4-3-5-1-2-5/h1,3-4H,2H2	InChIKey=PCFIOFHIHUFTHC-UHFFFAOYSA-N	69.3	Pred	-84.64	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	156.605	156.881	171.103	186.163	201.768	217.738	233.944	250.3	266.742	283.225	299.709	316.193	332.649	349.076
FC1(CC1)C#C	1577	84.0934	C5H5F	1-ethynyl-1-fluorocyclopropane	11	6	InChI=1S/C5H5F/c1-2-5(6)3-4-5/h1H,3-4H2	InChIKey=BBWGHDPTDSLELC-UHFFFAOYSA-N	48.37	Pred	-61.53	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	146.661	146.947	161.855	177.559	193.774	210.32	227.075	243.96	260.919	277.915	294.913	311.892	328.849	345.773
FC1CC1C#C	1578	84.0934	C5H5F	1-ethynyl-2-fluorocyclopropane	11	6	InChI=1S/C5H5F/c1-2-4-3-5(4)6/h1,4-5H,3H2	InChIKey=MFRJBVSEUVJLTE-UHFFFAOYSA-N	54.51	Pred	-73.81	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	149.842	150.127	165.018	180.746	197.005	213.625	230.464	247.443	264.504	281.605	298.709	315.804	332.884	349.924
C(F)=C(C)(C#C)	1579	84.0934	C5H5F	1-fluoro-2-methylbut-1-en-3-yne	11	6	InChI=1S/C5H5F/c1-3-5(2)4-6/h1,4H,2H3	InChIKey=CSJHPUCYGIWCTN-UHFFFAOYSA-N	58.47	Pred	-89.02	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	93.835	94.079	106.707	120.065	133.909	148.085	162.484	177.013	191.633	206.287	220.953	235.612	250.246	264.85
FC(C1)=C1C=C	1580	84.0934	C5H5F	1-fluoro-2-vinylcycloprop-1-ene	11	6	InChI=1S/C5H5F/c1-2-4-3-5(4)6/h2H,1,3H2	InChIKey=JEUDUSPLPLAFJZ-UHFFFAOYSA-N	57.42	Pred	-80.19	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	189.224	189.501	203.732	218.748	234.296	250.194	266.321	282.591	298.952	315.359	331.765	348.163	364.544	380.897
C=C(C1)(C=C1F)	1581	84.0934	C5H5F	1-fluoro-3-methylenecyclobut-1-ene	11	6	InChI=1S/C5H5F/c1-4-2-5(6)3-4/h2H,1,3H2	InChIKey=IPPHKCQLBCAAKD-UHFFFAOYSA-N	57.5	Pred	-80.46	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	99.849	100.146	115.729	132.195	149.226	166.631	184.273	202.062	219.938	237.855	255.775	273.689	291.571	309.431
FC1=CC1C=C	1582	84.0934	C5H5F	1-fluoro-3-vinylcycloprop-1-ene	11	6	InChI=1S/C5H5F/c1-2-4-3-5(4)6/h2-4H,1H2	InChIKey=MGDNGTUBBPPWOW-UHFFFAOYSA-N	52.18	Pred	-90.1	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	202.446	202.722	216.899	231.869	247.357	263.196	279.253	295.452	311.735	328.05	344.376	360.69	376.981	393.232
C=C(C1)(C(F)=C1)	1583	84.0934	C5H5F	1-fluoro-4-methylenecyclobut-1-ene	11	6	InChI=1S/C5H5F/c1-4-2-3-5(4)6/h3H,1-2H2	InChIKey=GPPMOVCJNOJFTL-UHFFFAOYSA-N	57.5	Pred	-80.46	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	102.551	102.851	118.354	134.733	151.682	169.002	186.557	204.264	222.049	239.877	257.708	275.532	293.329	311.098
FC12C=C1CC2	1584	84.0934	C5H5F	1-fluorobicyclo[2.1.0]pent-4-ene	11	6	InChI=1S/C5H5F/c6-5-2-1-4(5)3-5/h3H,1-2H2	InChIKey=OOHOMFPYKRAEQP-UHFFFAOYSA-N	50	Pred	-65.05	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	194.373	194.68	210.605	227.485	244.954	262.805	280.891	299.116	317.418	335.745	354.075	372.384	390.665	408.906
C(C=C1)(C(F)=C1)	1585	84.0934	C5H5F	1-fluorocyclopenta-1,3-diene	11	6	InChI=1S/C5H5F/c6-5-3-1-2-4-5/h1-3H,4H2	InChIKey=BKCDSYUMWOBEJI-UHFFFAOYSA-N	69.47	Pred	-85.19	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	-20.976	-20.662	-4.244	13.213	31.334	49.892	68.723	87.735	106.851	126.021	145.199	164.381	183.55	202.686
C(C)#C(C=CF)	1586	84.0934	C5H5F	1-fluoropent-1-en-3-yne	11	6	InChI=1S/C5H5F/c1-2-3-4-5-6/h4-5H,1H3	InChIKey=NQWCDBGSQZPUQI-UHFFFAOYSA-N	74.79	Pred	-47.72	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	81.638	81.89	94.86	108.558	122.756	137.31	152.095	167.031	182.056	197.129	212.215	227.3	242.365	257.393
C(C=CF)(C#C)	1587	84.0934	C5H5F	1-fluoropent-1-en-4-yne	11	6	InChI=1S/C5H5F/c1-2-3-4-5-6/h1,4-5H,3H2	InChIKey=DPVWOAWTCVSNIA-UHFFFAOYSA-N	65.41	Pred	-80.02	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	112.967	113.229	126.807	141.162	156.038	171.274	186.738	202.355	218.06	233.81	249.575	265.329	281.07	296.78
C(C)=C(C#CF)	1588	84.0934	C5H5F	1-fluoropent-3-en-1-yne	11	6	InChI=1S/C5H5F/c1-2-3-4-5-6/h2-3H,1H3	InChIKey=BSLOZAGDKGNQKZ-UHFFFAOYSA-N	74.79	Pred	-47.72	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	133.093	133.326	145.545	158.486	171.929	185.721	199.748	213.925	228.2	242.524	256.86	271.197	285.515	299.81
FC1=CC12CC2	1589	84.0934	C5H5F	1-fluorospiro[2.2]pent-1-ene	11	6	InChI=1S/C5H5F/c6-4-3-5(4)1-2-5/h3H,1-2H2	InChIKey=OEUMLAAIFZKCLO-UHFFFAOYSA-N	50	Pred	-65.05	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	241.155	241.448	256.693	272.796	289.443	306.444	323.674	341.037	358.48	375.957	393.44	410.902	428.351	445.754
C=C(CF)(C#C)	1590	84.0934	C5H5F	2-(fluoromethyl)but-1-en-3-yne	11	6	InChI=1S/C5H5F/c1-3-5(2)4-6/h1H,2,4H2	InChIKey=COOLVYFRUNVBFG-UHFFFAOYSA-N	48.63	Pred	-90.24	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	121.526	121.801	135.96	150.9	166.351	182.165	198.203	214.382	230.658	246.969	263.295	279.607	295.905	312.167
FC1CC2=C1C2	1591	84.0934	C5H5F	2-fluorobicyclo[2.1.0]pent-1(4)-ene	11	6	InChI=1S/C5H5F/c6-5-2-3-1-4(3)5/h5H,1-2H2	InChIKey=LAIRDACTXSAPOS-UHFFFAOYSA-N	61.33	Pred	-67.44	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	443.577	443.866	459.101	475.266	492.017	509.145	526.51	544.017	561.596	579.206	596.821	614.411	631.978	649.502
FC1CC2=CC21	1592	84.0934	C5H5F	2-fluorobicyclo[2.1.0]pent-4-ene	11	6	InChI=1S/C5H5F/c6-5-2-3-1-4(3)5/h1,4-5H,2H2	InChIKey=GJKAIFWMTXALHP-UHFFFAOYSA-N	56.12	Pred	-77.34	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	325.601	325.909	341.909	358.795	376.233	394.016	412.014	430.133	448.323	466.532	484.736	502.919	521.066	539.178
C(C=C1)(C=C1F)	1593	84.0934	C5H5F	2-fluorocyclopenta-1,3-diene	11	6	InChI=1S/C5H5F/c6-5-3-1-2-4-5/h1,3-4H,2H2	InChIKey=JFXSJOXLWREODN-UHFFFAOYSA-N	69.47	Pred	-85.19	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	-18.866	-18.552	-2.11	15.371	33.514	52.092	70.946	89.978	109.109	128.298	147.498	166.697	185.878	205.036
C(C)#C(C(F)=C)	1594	84.0934	C5H5F	2-fluoropent-1-en-3-yne	11	6	InChI=1S/C5H5F/c1-3-4-5(2)6/h2H2,1H3	InChIKey=WUEQXLBPUITHCU-UHFFFAOYSA-N	58.23	Pred	-57.87	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	75.522	75.769	88.57	102.062	116.034	130.333	144.85	159.505	174.247	189.03	203.817	218.599	233.361	248.093
C(C(F)=C)(C#C)	1595	84.0934	C5H5F	2-fluoropent-1-en-4-yne	11	6	InChI=1S/C5H5F/c1-3-4-5(2)6/h1H,2,4H2	InChIKey=XCPSREWGWBPCJL-UHFFFAOYSA-N	48.63	Pred	-90.24	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	96.835	97.088	110.267	124.196	138.613	153.368	168.337	183.445	198.634	213.868	229.099	244.323	259.536	274.704
FC(C1C=C1)=C	1596	84.0934	C5H5F	3-(1-fluorovinyl)cycloprop-1-ene	11	6	InChI=1S/C5H5F/c1-4(6)5-2-3-5/h2-3,5H,1H2	InChIKey=QVHZSJLMIAADMB-UHFFFAOYSA-N	47.35	Pred	-104.75	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	154.434	154.699	168.438	182.96	197.979	213.324	228.871	244.544	260.288	276.061	291.831	307.59	323.312	338.998
FC=CC1C=C1	1597	84.0934	C5H5F	3-(2-fluorovinyl)cycloprop-1-ene	11	6	InChI=1S/C5H5F/c6-4-3-5-1-2-5/h1-5H	InChIKey=FOGCBDNGRPFDDC-UHFFFAOYSA-N	64.16	Pred	-94.52	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	170.282	170.56	184.938	200.136	215.86	231.94	248.241	264.679	281.203	297.758	314.321	330.859	347.385	363.87
C(F)=C(C1)(C=C1)	1598	84.0934	C5H5F	3-(fluoromethylene)cyclobut-1-ene	11	6	InChI=1S/C5H5F/c6-4-5-2-1-3-5/h1-2,4H,3H2	InChIKey=MLQPDRXJFIPQCE-UHFFFAOYSA-N	69.39	Pred	-84.91	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	102.441	102.74	118.247	134.697	151.745	169.192	186.887	204.74	222.682	240.667	258.665	276.653	294.613	312.551
C=CC1=CC1F	1599	84.0934	C5H5F	3-fluoro-1-vinylcycloprop-1-ene	11	6	InChI=1S/C5H5F/c1-2-4-3-5(4)6/h2-3,5H,1H2	InChIKey=CGVGQKOTWSHTLY-UHFFFAOYSA-N	52.18	Pred	-90.1	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	159.963	160.237	174.584	189.75	205.454	221.517	237.805	254.238	270.749	287.299	303.853	320.393	336.913	353.396
FC1(C=C)C=C1	1600	84.0934	C5H5F	3-fluoro-3-vinylcycloprop-1-ene	11	6	InChI=1S/C5H5F/c1-2-5(6)3-4-5/h2-4H,1H2	InChIKey=IPLHBVRKNAUBHS-UHFFFAOYSA-N	40.71	Pred	-87.75	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	165.067	165.352	179.93	195.271	211.108	227.268	243.631	260.118	276.675	293.259	309.844	326.406	342.94	359.436
C=C(C1F)(C=C1)	1601	84.0934	C5H5F	3-fluoro-4-methylenecyclobut-1-ene	11	6	InChI=1S/C5H5F/c1-4-2-3-5(4)6/h2-3,5H,1H2	InChIKey=GCCDVQTVKHCJIC-UHFFFAOYSA-N	52.27	Pred	-90.37	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	106.014	106.308	121.659	137.902	154.711	171.896	189.317	206.875	224.523	242.204	259.884	277.563	295.209	312.818
FC1C2=CC2C1	1602	84.0934	C5H5F	3-fluorobicyclo[2.1.0]pent-4-ene	11	6	InChI=1S/C5H5F/c6-5-2-3-1-4(3)5/h1,3,5H,2H2	InChIKey=MIXFARQNJSQZNE-UHFFFAOYSA-N	56.12	Pred	-77.34	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	332.32	332.631	348.684	365.639	383.153	401.023	419.107	437.317	455.603	473.907	492.205	510.483	528.73	546.934
C(F)(C=C)(C#C)	1603	84.0934	C5H5F	3-fluoropent-1-en-4-yne	11	6	InChI=1S/C5H5F/c1-3-5(6)4-2/h1,4-5H,2H2	InChIKey=DNRUHZOJFISCSU-UHFFFAOYSA-N	40.04	Pred	-93.27	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	129.778	130.041	143.594	157.925	172.762	187.947	203.36	218.912	234.547	250.229	265.915	281.596	297.256	312.889
C(C)=C(F)(C#C)	1604	84.0934	C5H5F	3-fluoropent-3-en-1-yne	11	6	InChI=1S/C5H5F/c1-3-5(6)4-2/h1,4H,2H3	InChIKey=WZLQLIJQNXYFEJ-UHFFFAOYSA-N	58.47	Pred	-89.02	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	88.724	88.97	101.691	115.142	129.082	143.364	157.867	172.511	187.242	202.014	216.787	231.564	246.312	261.032
C=C(C)(C#CF)	1605	84.0934	C5H5F	4-fluoro-2-methylbut-1-en-3-yne	11	6	InChI=1S/C5H5F/c1-5(2)3-4-6/h1H2,2H3	InChIKey=RSENZIVTXQSJBL-UHFFFAOYSA-N	58.23	Pred	-57.87	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	138.887	139.135	152.173	165.901	180.109	194.64	209.392	224.284	239.264	254.288	269.32	284.341	299.35	314.326
C(F)(C)=C(C#C)	1606	84.0934	C5H5F	4-fluoropent-3-en-1-yne	11	6	InChI=1S/C5H5F/c1-3-4-5(2)6/h1,4H,2H3	InChIKey=HLAVXYIAFOJPTL-UHFFFAOYSA-N	58.47	Pred	-89.02	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	76.428	76.69	90.177	104.387	119.087	134.126	149.375	164.77	180.247	195.759	211.282	226.799	242.285	257.752
FC1C2(C1)C=C2	1607	84.0934	C5H5F	4-fluorospiro[2.2]pent-1-ene	11	6	InChI=1S/C5H5F/c6-4-3-5(4)1-2-5/h1-2,4H,3H2	InChIKey=UJTGCCQTJAEURW-UHFFFAOYSA-N	44.71	Pred	-74.98	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	218.643	218.939	234.321	250.559	267.338	284.461	301.795	319.256	336.796	354.365	371.921	389.462	406.982	424.457
FC1C2=C1CC2	1608	84.0934	C5H5F	5-fluorobicyclo[2.1.0]pent-1(4)-ene	11	6	InChI=1S/C5H5F/c6-5-3-1-2-4(3)5/h5H,1-2H2	InChIKey=NYVLIRRASJDRAK-UHFFFAOYSA-N	61.33	Pred	-67.44	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	432.7	432.997	448.549	465.028	482.088	499.517	517.177	534.978	552.846	570.743	588.631	606.504	624.347	642.15
FC1=C2CCC12	1609	84.0934	C5H5F	5-fluorobicyclo[2.1.0]pent-4-ene	11	6	InChI=1S/C5H5F/c6-5-3-1-2-4(3)5/h3H,1-2H2	InChIKey=MEDWNFGEJNXMDQ-UHFFFAOYSA-N	61.33	Pred	-67.44	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	211.614	211.923	227.82	244.653	262.075	279.87	297.893	316.054	334.292	352.56	370.816	389.052	407.264	425.434
C(F)(C=C1)(C=C1)	1610	84.0934	C5H5F	5-fluorocyclopenta-1,3-diene	11	6	InChI=1S/C5H5F/c6-5-3-1-2-4-5/h1-5H	InChIKey=YBSBRQKWPYSVKR-UHFFFAOYSA-N	64.32	Pred	-95.07	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	5.908	6.215	22.463	39.754	57.709	76.102	94.772	113.609	132.554	151.546	170.561	189.564	208.548	227.506
C(CF)#C(C=C)	1611	84.0934	C5H5F	5-fluoropent-1-en-3-yne	11	6	InChI=1S/C5H5F/c1-2-3-4-5-6/h2H,1,5H2	InChIKey=RYMCEYWMKZKCHW-UHFFFAOYSA-N	65.17	Pred	-48.86	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	117.056	117.318	131.003	145.509	160.569	176.017	191.712	207.573	223.538	239.551	255.584	271.614	287.626	303.619
C(C=C)(C#CF)	1612	84.0934	C5H5F	5-fluoropent-1-en-4-yne	11	6	InChI=1S/C5H5F/c1-2-3-4-5-6/h2H,1,3H2	InChIKey=HOJXKIKBKWSQNW-UHFFFAOYSA-N	65.17	Pred	-48.86	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	158.525	158.779	171.927	185.816	200.211	214.959	229.938	245.071	260.292	275.563	290.851	306.132	321.399	336.638
C(CF)=C(C#C)	1613	84.0934	C5H5F	5-fluoropent-3-en-1-yne	11	6	InChI=1S/C5H5F/c1-2-3-4-5-6/h1,3-4H,5H2	InChIKey=IXKNQDFCOAPNKA-UHFFFAOYSA-N	65.41	Pred	-80.02	Pred	N		5	5	0	0	0	0	1	0	0	0	0	0	0	0	0	117.52	117.789	131.756	146.543	161.875	177.585	193.546	209.66	225.871	242.129	258.405	274.676	290.929	307.159
N#CN=C=S	1614	84.096	C2N2S	cyanic isothiocyanate	5	5	InChI=1S/C2N2S/c3-1-4-2-5	InChIKey=VMPYZMFURVPIHK-UHFFFAOYSA-N	181.12	Pred	-4.34	Pred	N		2	0	0	0	0	0	0	0	0	2	0	0	1	0	0	310.591	310.47	304.7	299.628	294.896	290.388	286.066	282.974	284.884	286.795	288.704	290.61	292.518	294.436
OCC1CC1=C	1615	84.118	C5H8O	(2-methylenecyclopropyl)methanol	14	6	InChI=1S/C5H8O/c1-4-2-5(4)3-6/h5-6H,1-3H2	InChIKey=CQFQAARMEJVWAL-UHFFFAOYSA-N	135.17	Pred	-34.67	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	45.894	46.507	78.132	111.068	144.802	179.025	213.51	248.125	282.779	317.404	351.947	386.395	420.725	454.936
COC=C1CC1	1616	84.118	C5H8O	(methoxymethylene)cyclopropane	14	6	InChI=1S/C5H8O/c1-6-4-5-2-3-5/h4H,2-3H2,1H3	InChIKey=XYQCJLLGOPNIOH-UHFFFAOYSA-N	87.21	Pred	-67.51	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	65.771	66.388	98.236	131.471	165.553	200.156	235.045	270.088	305.177	340.243	375.243	410.146	444.946	479.616
C=COC1CC1	1617	84.118	C5H8O	(vinyloxy)cyclopropane	14	6	InChI=1S/C5H8O/c1-2-6-5-3-4-5/h2,5H,1,3-4H2	InChIKey=XRCVFFQSIMHODB-UHFFFAOYSA-N	74.89	Pred	-79.29	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	53.968	54.609	87.656	122.137	157.478	193.347	229.505	265.805	302.154	338.474	374.731	410.889	446.937	482.859
C=COC=CC	1618	84.118	C5H8O	1-(vinyloxy)prop-1-ene	14	6	InChI=1S/C5H8O/c1-3-5-6-4-2/h3-5H,2H2,1H3	InChIKey=YKLWPGCWVBBCTO-UHFFFAOYSA-N	78.32	Pred	-89.79	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	13.623	14.238	45.891	78.85	112.628	146.91	181.475	216.19	250.947	285.689	320.359	354.94	389.408	423.753
CC(C1CC1)=O	1619	84.118	C5H8O	1-cyclopropylethan-1-one	14	6	InChI=1S/C5H8O/c1-4(6)5-2-3-5/h5H,2-3H2,1H3	InChIKey=HVCFCNAITDHQFX-UHFFFAOYSA-N	111.3	Exp	-68.3	Exp	Y	(de Lacy Costello et al. 2014)	5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-25.038	-24.43	6.872	39.6	73.192	107.315	141.725	176.289	210.899	245.483	280.003	314.425	348.736	382.921
CC#COCC	1620	84.118	C5H8O	1-ethoxyprop-1-yne	14	6	InChI=1S/C5H8O/c1-3-5-6-4-2/h4H2,1-2H3	InChIKey=AEENFMCEQQAULS-UHFFFAOYSA-N	90.4	Pred	-29.8	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	81.226	81.79	110.784	141.02	172.039	203.546	235.334	267.259	299.233	331.189	363.071	394.866	426.557	458.122
CCC#COC	1621	84.118	C5H8O	1-methoxybut-1-yne	14	6	InChI=1S/C5H8O/c1-3-4-5-6-2/h3H2,1-2H3	InChIKey=LWOLUVLUAVXOMH-UHFFFAOYSA-N	90.4	Pred	-29.8	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	91.016	91.587	120.884	151.431	182.758	214.575	246.67	278.91	311.196	343.458	375.659	407.763	439.757	471.629
COC=CC=C	1622	84.118	C5H8O	1-methoxybuta-1,3-diene	14	6	InChI=1S/C5H8O/c1-3-4-5-6-2/h3-5H,1H2,2H3	InChIKey=KOCUMXQOUWPSLK-UHFFFAOYSA-N	91.5	Exp	-89.79	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	18.846	19.457	51.003	83.905	117.659	151.942	186.535	221.283	256.09	290.884	325.617	360.258	394.794	429.212
COC1=CCC1	1623	84.118	C5H8O	1-methoxycyclobut-1-ene	14	6	InChI=1S/C5H8O/c1-6-5-3-2-4-5/h3H,2,4H2,1H3	InChIKey=QUOWJBWZSDXDJA-UHFFFAOYSA-N	87.29	Pred	-67.79	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	63.632	64.274	97.602	132.387	168.044	204.233	240.717	277.353	314.027	350.675	387.26	423.744	460.114	496.358
CC12C(O2)CC1	1624	84.118	C5H8O	1-methyl-5-oxabicyclo[2.1.0]pentane	14	6	InChI=1S/C5H8O/c1-5-3-2-4(5)6-5/h4H,2-3H2,1H3	InChIKey=LJLRAHNTYXRNCT-UHFFFAOYSA-N	71.31	Pred	-54.6	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	73.509	74.179	108.716	144.76	181.702	219.179	256.943	294.856	332.808	370.734	408.581	446.326	483.963	521.461
OC1(CC=C1)C	1625	84.118	C5H8O	1-methylcyclobut-2-en-1-ol	14	6	InChI=1S/C5H8O/c1-5(6)3-2-4-5/h2-3,6H,4H2,1H3	InChIKey=FNWVDKDUWOXRED-UHFFFAOYSA-N	115.67	Pred	-36.64	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	23.016	23.67	57.214	92.071	127.71	163.813	200.165	236.631	273.125	309.574	345.944	382.205	418.347	454.356
O=CC1(CC1)C	1626	84.118	C5H8O	1-methylcyclopropane-1-carbaldehyde	14	6	InChI=1S/C5H8O/c1-5(4-6)2-3-5/h4H,2-3H2,1H3	InChIKey=DOJZSEYEQKWUSI-UHFFFAOYSA-N	100.43	Pred	-49.11	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-9.366	-8.741	23.46	57.049	91.486	126.428	161.66	197.027	232.443	267.829	303.146	338.36	373.458	408.437
C1C2(CCC2)O1	1627	84.118	C5H8O	1-oxaspiro[2.3]hexane	14	6	InChI=1S/C5H8O/c1-2-5(3-1)4-6-5/h1-4H2	InChIKey=APUDJEBZDAGSQY-UHFFFAOYSA-N	80.81	Pred	-51.47	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	53.061	53.738	88.733	125.324	162.862	200.973	239.406	277.998	316.648	355.277	393.843	432.313	470.673	508.91
OC1(C=C)CC1	1628	84.118	C5H8O	1-vinylcyclopropan-1-ol	14	6	InChI=1S/C5H8O/c1-2-5(6)3-4-5/h2,6H,1,3-4H2	InChIKey=YVFKCLVVUXZYJI-UHFFFAOYSA-N	108.66	Pred	-38.18	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	28.133	28.772	61.465	95.459	130.23	165.47	200.968	236.589	272.24	307.852	343.39	378.831	414.146	449.341
C=COC(C)=C	1629	84.118	C5H8O	2-(vinyloxy)prop-1-ene	14	6	InChI=1S/C5H8O/c1-4-6-5(2)3/h4H,1-2H2,3H3	InChIKey=VIEXGYLWFCRXOB-UHFFFAOYSA-N	61.85	Pred	-99.92	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	7.249	7.858	39.192	71.771	105.111	138.929	172.998	207.195	241.429	275.626	309.749	343.772	377.68	411.465
C=CCC1CO1	1630	84.118	C5H8O	2-allyloxirane	14	6	InChI=1S/C5H8O/c1-2-3-5-4-6-5/h2,5H,1,3-4H2	InChIKey=SPXXVGQMQJYJJO-UHFFFAOYSA-N	80.64	Pred	-75.44	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	55.882	56.506	88.857	122.685	157.425	192.712	228.318	264.08	299.908	335.718	371.463	407.113	442.667	478.092
O=CCC1CC1	1631	84.118	C5H8O	2-cyclopropylacetaldehyde	14	6	InChI=1S/C5H8O/c6-4-3-5-1-2-5/h4-5H,1-3H2	InChIKey=TUHIBIVYQLRGME-UHFFFAOYSA-N	112.98	Pred	-57.4	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-9.341	-8.723	23.298	56.804	91.226	126.199	161.483	196.932	232.432	267.922	303.336	338.671	373.893	408.991
CC(O1)=C1CC	1632	84.118	C5H8O	2-ethyl-3-methyloxirene	14	6	InChI=1S/C5H8O/c1-3-5-4(2)6-5/h3H2,1-2H3	InChIKey=UWJMWHLBKOJTMS-UHFFFAOYSA-N	88.61	Pred	-57.21	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	123.166	123.759	154.21	185.893	218.34	251.251	284.423	317.722	351.057	384.359	417.581	450.701	483.712	516.588
COC(C=C)=C	1633	84.118	C5H8O	2-methoxybuta-1,3-diene	14	6	InChI=1S/C5H8O/c1-4-5(2)6-3/h4H,1-2H2,3H3	InChIKey=LYGKSUOGJYYSOI-UHFFFAOYSA-N	61.85	Pred	-99.92	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	22.467	23.077	54.544	87.283	120.81	154.821	189.099	223.516	257.974	292.396	326.749	361.006	395.15	429.168
CC1C2(CC2)O1	1634	84.118	C5H8O	2-methyl-1-oxaspiro[2.2]pentane	14	6	InChI=1S/C5H8O/c1-4-5(6-4)2-3-5/h4H,2-3H2,1H3	InChIKey=HBPKNOJGPQZKBZ-UHFFFAOYSA-N	71.31	Pred	-54.6	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	86.105	86.759	120.417	155.516	191.478	227.956	264.725	301.638	338.595	375.52	412.366	449.121	485.761	522.272
CC1(C=C)CO1	1635	84.118	C5H8O	2-methyl-2-vinyloxirane	14	6	InChI=1S/C5H8O/c1-3-5(2)4-6-5/h3H,1,4H2,2H3	InChIKey=FVCDMHWSPLRYAB-UHFFFAOYSA-N	67.45	Pred	-67.34	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	48.435	49.071	81.697	115.678	150.48	185.788	221.368	257.088	292.847	328.581	364.237	399.793	435.244	470.561
CC1C(C=C)O1	1636	84.118	C5H8O	2-methyl-3-vinyloxirane	14	6	InChI=1S/C5H8O/c1-3-5-4(2)6-5/h3-5H,1H2,2H3	InChIKey=SZERAFCDZCHRQS-UHFFFAOYSA-N	73.43	Pred	-79.66	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	47.273	47.909	80.621	114.73	149.698	185.182	220.961	256.885	292.859	328.808	364.694	400.483	436.156	471.707
O=CC(C)=CC	1637	84.118	C5H8O	2-methylbut-2-enal	14	6	InChI=1S/C5H8O/c1-3-5(2)4-6/h3-4H,1-2H3	InChIKey=ACWQBUSCFPJUPN-UHFFFAOYSA-N	117	Exp	-76.82	Pred	Y	(Cha and Cadwallader 1995, Diaz et al. 2002, Irwin et al. 2012, DNP 2017)	5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-37.805	-37.209	-6.675	25.174	57.846	91.033	124.513	158.135	191.815	225.467	259.056	292.543	325.929	359.184
O=CC(C=C)C	1638	84.118	C5H8O	2-methylbut-3-enal	14	6	InChI=1S/C5H8O/c1-3-5(2)4-6/h3-5H,1H2,2H3	InChIKey=MFGWABPEZWYGGK-UHFFFAOYSA-N	92.7	Pred	-80.67	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-32.227	-31.608	0.059	33.072	66.921	101.285	135.948	170.756	205.616	240.457	275.236	309.916	344.49	378.943
OCC(C#C)C	1639	84.118	C5H8O	2-methylbut-3-yn-1-ol	14	6	InChI=1S/C5H8O/c1-3-5(2)4-6/h1,5-6H,4H2,2H3	InChIKey=QDLPJHIEFRSZJK-UHFFFAOYSA-N	131.23	Pred	-35.65	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	54.119	54.709	85.014	116.535	148.807	181.532	214.517	247.625	280.769	313.879	346.916	379.857	412.689	445.385
OC(C)(C#C)C	1640	84.118	C5H8O	2-methylbut-3-yn-2-ol	14	6	InChI=1S/C5H8O/c1-4-5(2,3)6/h1,6H,2-3H3	InChIKey=CEBKHWWANWSNTI-UHFFFAOYSA-N	104	Exp	3	Exp	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	39.363	39.967	71.002	103.118	135.892	169.06	202.438	235.914	269.4	302.841	336.195	369.444	402.569	435.566
O=C1C(C)CC1	1641	84.118	C5H8O	2-methylcyclobutan-1-one	14	6	InChI=1S/C5H8O/c1-4-2-3-5(4)6/h4H,2-3H2,1H3	InChIKey=YQENJRQBTHILBT-UHFFFAOYSA-N	121.79	Pred	-43.48	Pred	Y	(DNP 2017)	5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-29.496	-28.838	4.939	40.204	76.371	113.087	150.111	187.291	224.527	261.742	298.891	335.945	372.894	409.723
O=CC1C(C)C1	1642	84.118	C5H8O	2-methylcyclopropane-1-carbaldehyde	14	6	InChI=1S/C5H8O/c1-4-2-5(4)3-6/h3-5H,2H2,1H3	InChIKey=LUAHIAJUNPNXHL-UHFFFAOYSA-N	106.12	Pred	-61.52	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-14.216	-13.6	18.114	51.273	85.316	119.899	154.791	189.837	224.934	260.013	295.03	329.953	364.761	399.45
O=CC(CC)=C	1643	84.118	C5H8O	2-methylenebutanal	14	6	InChI=1S/C5H8O/c1-3-5(2)4-6/h4H,2-3H2,1H3	InChIKey=GMLDCZYTIPCVMO-UHFFFAOYSA-N	92.5	Exp	-77.82	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-40.133	-39.52	-8.032	24.788	58.441	92.606	127.065	161.672	196.328	230.962	265.533	300.008	334.375	368.615
C=C1OCCC1	1644	84.118	C5H8O	2-methylenetetrahydrofuran	14	6	InChI=1S/C5H8O/c1-5-3-2-4-6-5/h1-4H2	InChIKey=GCQZRSVHYPEACN-UHFFFAOYSA-N	87.99	Pred	-66.97	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-26.228	-25.559	8.865	44.897	81.906	119.519	157.47	195.6	233.801	271.997	310.135	348.195	386.138	423.972
C12OCC1CC2	1645	84.118	C5H8O	2-oxabicyclo[2.2.0]hexane	14	6	InChI=1S/C5H8O/c1-2-5-4(1)3-6-5/h4-5H,1-3H2	InChIKey=UQZSKEVJQMREOH-UHFFFAOYSA-N	86.67	Pred	-63.83	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-40.752	-40.161	-9.696	22.183	54.936	88.233	121.846	155.614	189.449	223.269	257.026	290.691	324.251	357.692
CCCC1=CO1	1646	84.118	C5H8O	2-propyloxirene	14	6	InChI=1S/C5H8O/c1-2-3-5-4-6-5/h4H,2-3H2,1H3	InChIKey=LEIBDSYKFJVCDM-UHFFFAOYSA-N	90.7	Pred	-62.86	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	138.92	139.519	170.325	202.436	235.35	268.744	302.416	336.219	370.059	403.868	437.606	471.243	504.766	538.16
C=CC1OCC1	1647	84.118	C5H8O	2-vinyloxetane	14	6	InChI=1S/C5H8O/c1-2-5-3-4-6-5/h2,5H,1,3-4H2	InChIKey=UFAKDGLOFJXMEN-UHFFFAOYSA-N	82.9	Pred	-76.54	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	32.838	33.5	67.582	103.209	139.773	176.905	214.357	251.976	289.653	327.317	364.917	402.43	439.827	477.11
C=CCOC=C	1648	84.118	C5H8O	3-(vinyloxy)prop-1-ene	14	6	InChI=1S/C5H8O/c1-3-5-6-4-2/h3-4H,1-2,5H2	InChIKey=ZXABMDQSAABDMG-UHFFFAOYSA-N	66	Exp	-90.93	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	31.448	32.069	64.024	97.331	131.466	166.117	201.055	236.149	271.29	306.41	341.465	376.431	411.287	446.019
C1CCC=CO1	1649	84.118	C5H8O	3,4-dihydro-2H-pyran	14	6	InChI=1S/C5H8O/c1-2-4-6-5-3-1/h2,4H,1,3,5H2	InChIKey=BUDQDWGNQVEFAC-UHFFFAOYSA-N	86	Exp	-70	Exp	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-23.753	-23.072	12.131	49.017	86.934	125.486	164.411	203.532	242.733	281.942	321.101	360.182	399.162	438.032
C1CC=CCO1	1650	84.118	C5H8O	3,6-dihydro-2H-pyran	14	6	InChI=1S/C5H8O/c1-2-4-6-5-3-1/h1-2H,3-5H2	InChIKey=MUGSKSNNEORSJG-UHFFFAOYSA-N	99.44	Pred	-71.85	Pred	Y	(de Lacy Costello et al. 2014)	5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-27.508	-26.832	8.144	44.797	82.484	120.793	159.474	198.348	237.313	276.268	315.18	354.006	392.735	431.351
CCOCC#C	1651	84.118	C5H8O	3-ethoxyprop-1-yne	14	6	InChI=1S/C5H8O/c1-3-5-6-4-2/h1H,4-5H2,2H3	InChIKey=ADJMUEKUQLFLQP-UHFFFAOYSA-N	81.24	Pred	-62.04	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	80.869	81.42	109.814	139.528	170.055	201.082	232.397	263.85	295.354	326.84	358.254	389.579	420.794	451.886
COC(C#C)C	1652	84.118	C5H8O	3-methoxybut-1-yne	14	6	InChI=1S/C5H8O/c1-4-5(2)6-3/h1,5H,2-3H3	InChIKey=IQZDPIFYYGRHQI-UHFFFAOYSA-N	66.17	Pred	-73.94	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	81.321	81.92	112.782	144.882	177.743	211.075	244.668	278.383	312.138	345.865	379.513	413.065	446.503	479.816
COC1CC=C1	1653	84.118	C5H8O	3-methoxycyclobut-1-ene	14	6	InChI=1S/C5H8O/c1-6-5-3-2-4-5/h2-3,5H,4H2,1H3	InChIKey=GPVZIMIJJJWQKE-UHFFFAOYSA-N	82.28	Pred	-77.63	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	70.433	71.07	103.846	138.083	173.196	208.841	244.774	280.855	316.976	353.07	389.091	425.018	460.825	496.511
CC1COC=C1	1654	84.118	C5H8O	3-methyl-2,3-dihydrofuran	14	6	InChI=1S/C5H8O/c1-5-2-3-6-4-5/h2-3,5H,4H2,1H3	InChIKey=GLXIOXNPORODGG-UHFFFAOYSA-N	90.2	Pred	-74.91	Pred	Y	(DNP 2017)	5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-29.626	-28.958	5.339	41.213	78.045	115.461	153.21	191.126	229.107	267.087	304.994	342.822	380.541	418.137
O=CC=C(C)C	1656	84.118	C5H8O	3-methylbut-2-enal	14	6	InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3	InChIKey=SEPQTYODOKLVSB-UHFFFAOYSA-N	134	Exp	-76.82	Pred	Y	(DNP 2017)	5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-36.442	-35.843	-4.916	27.319	60.38	93.948	127.801	161.807	195.864	229.889	263.851	297.722	331.481	365.115
C=C(C(C)=O)C	1657	84.118	C5H8O	3-methylbut-3-en-2-one	14	6	InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3	InChIKey=ZGHFDIIVVIFNPS-UHFFFAOYSA-N	98	Exp	-54	Exp	Y	(Irwin et al. 2012)	5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-44.931	-44.35	-14.329	16.978	49.077	81.671	114.544	147.549	180.596	213.621	246.565	279.421	312.158	344.768
O=CCC(C)=C	1658	84.118	C5H8O	3-methylbut-3-enal	14	6	InChI=1S/C5H8O/c1-5(2)3-4-6/h4H,1,3H2,2H3	InChIKey=VEEFADFWCHSFIU-UHFFFAOYSA-N	100.67	Pred	-77.82	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-37.572	-36.97	-6.034	26.224	59.3	92.88	126.743	160.755	194.807	228.838	262.797	296.661	330.413	364.045
O=C1CC(C)C1	1659	84.118	C5H8O	3-methylcyclobutan-1-one	14	6	InChI=1S/C5H8O/c1-4-2-5(6)3-4/h4H,2-3H2,1H3	InChIKey=JOAKNMHVZBHWFI-UHFFFAOYSA-N	121.79	Pred	-43.48	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-32.798	-32.142	1.736	37.09	73.344	110.143	147.244	184.503	221.81	259.102	296.321	333.448	370.465	407.36
C=CC1COC1	1660	84.118	C5H8O	3-vinyloxetane	14	6	InChI=1S/C5H8O/c1-2-5-3-6-4-5/h2,5H,1,3-4H2	InChIKey=ZBNINTSJLCOGLO-UHFFFAOYSA-N	82.9	Pred	-76.54	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	40.708	41.37	75.495	111.179	147.802	185.005	222.524	260.218	297.97	335.713	373.393	410.988	448.468	485.83
COCCC#C	1661	84.118	C5H8O	4-methoxybut-1-yne	14	6	InChI=1S/C5H8O/c1-3-4-5-6-2/h1H,4-5H2,2H3	InChIKey=RCYIWFITYHZCIW-UHFFFAOYSA-N	81.24	Pred	-62.04	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	81.893	82.486	113.07	144.962	177.656	210.843	244.307	277.912	311.559	345.185	378.739	412.202	445.552	478.781
CC1=COCC1	1662	84.118	C5H8O	4-methyl-2,3-dihydrofuran	14	6	InChI=1S/C5H8O/c1-5-2-3-6-4-5/h4H,2-3H2,1H3	InChIKey=FWGYRFWKBWPRJD-UHFFFAOYSA-N	95.16	Pred	-65.08	Pred	Y	(DNP 2017)	5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-28.007	-27.351	6.504	41.915	78.279	115.229	152.515	189.976	227.502	265.022	302.477	339.846	377.104	414.251
C1CC2(CC2)O1	1663	84.118	C5H8O	4-oxaspiro[2.3]hexane	14	6	InChI=1S/C5H8O/c1-2-5(1)3-4-6-5/h1-4H2	InChIKey=MYTWAVYEZDXWGV-UHFFFAOYSA-N	80.81	Pred	-51.47	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	62.741	63.417	98.403	134.952	172.441	210.483	248.831	287.336	325.889	364.42	402.878	441.241	479.499	517.619
CC1=CCCO1	1664	84.118	C5H8O	5-methyl-2,3-dihydrofuran	14	6	InChI=1S/C5H8O/c1-5-3-2-4-6-5/h3H,2,4H2,1H3	InChIKey=BGCWDXXJMUHZHE-UHFFFAOYSA-N	95.16	Pred	-65.08	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-27.943	-27.281	6.865	42.569	79.229	116.472	154.041	191.79	229.598	267.401	305.14	342.791	380.338	417.767
C1(CC2)CC2O1	1665	84.118	C5H8O	5-oxabicyclo[2.1.1]hexane	14	6	InChI=1S/C5H8O/c1-2-5-3-4(1)6-5/h4-5H,1-3H2	InChIKey=ZQCZKNJMUNAGGK-UHFFFAOYSA-N	86.67	Pred	-63.83	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	58.991	59.697	96.318	134.657	173.998	213.931	254.194	294.621	335.104	375.574	415.976	456.275	496.476	536.54
C1C2(CC2)CO1	1666	84.118	C5H8O	5-oxaspiro[2.3]hexane	14	6	InChI=1S/C5H8O/c1-2-5(1)3-6-4-5/h1-4H2	InChIKey=RNXCGGSGVVDINA-UHFFFAOYSA-N	80.81	Pred	-51.47	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	67.293	67.981	103.37	140.331	178.238	216.705	255.482	294.415	333.403	372.364	411.262	450.059	488.748	527.307
C1(CCC2)C2O1	1667	84.118	C5H8O	6-oxabicyclo[3.1.0]hexane	14	6	InChI=1S/C5H8O/c1-2-4-5(3-1)6-4/h4-5H,1-3H2	InChIKey=GJEZBVHHZQAEDB-UHFFFAOYSA-N	102	Exp	-63.83	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	4.337	5.021	40.292	77.29	115.326	153.991	193.014	232.233	271.519	310.806	350.035	389.178	428.222	467.146
OCC1CC=C1	1668	84.118	C5H8O	cyclobut-2-en-1-ylmethanol	14	6	InChI=1S/C5H8O/c6-4-5-2-1-3-5/h1-2,5-6H,3-4H2	InChIKey=DIKTXMYNZIOFEM-UHFFFAOYSA-N	145.76	Pred	-39.8	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	42.855	43.477	75.637	109.224	143.67	178.629	213.875	249.261	284.688	320.091	355.416	390.642	425.758	460.747
O=CC1CCC1	1669	84.118	C5H8O	cyclobutanecarbaldehyde	14	6	InChI=1S/C5H8O/c6-4-5-2-1-3-5/h4-5H,1-3H2	InChIKey=INVYSLWXPIEDIQ-UHFFFAOYSA-N	115.13	Pred	-58.53	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-32.149	-31.491	2.507	38.095	74.648	111.783	149.257	186.901	224.608	262.309	299.946	337.498	374.941	412.265
OC1CCC=C1	1670	84.118	C5H8O	cyclopent-2-en-1-ol	14	6	InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1,3,5-6H,2,4H2	InChIKey=PSBABBDEUFNFKJ-UHFFFAOYSA-N	140.59	Pred	-43.07	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-34.728	-34.06	0.329	36.276	73.161	110.62	148.403	186.356	224.373	262.373	300.317	338.168	375.921	413.547
OC1CC=CC1	1671	84.118	C5H8O	cyclopent-3-en-1-ol	14	6	InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-2,5-6H,3-4H2	InChIKey=WEIMJSIRDZDHAH-UHFFFAOYSA-N	140.59	Pred	-43.07	Pred	Y	(Viuda-Martos et al. 2010)	5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-41.542	-40.873	-6.248	29.934	67.059	104.752	142.767	180.954	219.198	257.427	295.598	333.681	371.654	409.51
C(C1)C(=O)C(C1)	1672	84.118	C5H8O	cyclopentanone	14	6	InChI=1S/C5H8O/c6-5-3-1-2-4-5/h1-4H2	InChIKey=BGTOWKSIORTVQH-UHFFFAOYSA-N	130.5	Exp	-51.3	Exp	Y	(Schulz and Dickschat 2007)	5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-92.522	-91.846	-56.848	-20.17	17.535	55.871	94.579	133.478	172.464	211.45	250.39	289.244	328	366.642
C=CC(CC)=O	1673	84.118	C5H8O	pent-1-en-3-one	14	6	InChI=1S/C5H8O/c1-3-5(6)4-2/h3H,1,4H2,2H3	InChIKey=JLIDVCMBCGBIEY-UHFFFAOYSA-N	103	Exp	-69.06	Pred	Y	(Cha and Cadwallader 1995)	5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-36.074	-35.461	-3.936	28.941	62.66	96.9	131.434	166.126	200.871	235.591	270.256	304.821	339.283	373.617
OC(C#C)CC	1674	84.118	C5H8O	pent-1-yn-3-ol	14	6	InChI=1S/C5H8O/c1-3-5(6)4-2/h1,5-6H,4H2,2H3	InChIKey=LBSKEFWQPNVWTP-UHFFFAOYSA-N	125	Exp	-37.81	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	48.429	49.037	80.367	112.925	146.235	180.007	214.043	248.199	282.395	316.561	350.656	384.653	418.536	452.301
O=CC=CCC	1675	84.118	C5H8O	pent-2-enal	14	6	InChI=1S/C5H8O/c1-2-3-4-5-6/h3-5H,2H2,1H3	InChIKey=DTCCTIQRPGSLPT-UHFFFAOYSA-N	116.21	Pred	-67.97	Pred	Y	(Cha and Cadwallader 1995)	5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-37.986	-37.369	-5.687	27.401	61.374	95.903	130.748	165.761	200.841	235.908	270.918	305.839	340.663	375.357
OCC#CCC	1676	84.118	C5H8O	pent-2-yn-1-ol	14	6	InChI=1S/C5H8O/c1-2-3-4-5-6/h6H,2,5H2,1H3	InChIKey=WLPYSOCRPHTIDZ-UHFFFAOYSA-N	153.08	Pred	7.8	Pred	Y	(De Lucca et al. 2012)	5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	45.792	46.359	75.529	105.941	137.136	168.811	200.767	232.865	265.003	297.128	329.177	361.146	393.001	424.73
CC=CC(C)=O	1677	84.118	C5H8O	pent-3-en-2-one	14	6	InChI=1S/C5H8O/c1-3-4-5(2)6/h3-4H,1-2H3	InChIKey=LABTWGUMFABVFG-UHFFFAOYSA-N	122	Exp	-68.02	Pred	Y	(Cha and Cadwallader 1995)	5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-45.38	-44.772	-13.442	19.205	52.685	86.672	120.952	155.38	189.857	224.312	258.7	292.998	327.187	361.252
O=CCC=CC	1678	84.118	C5H8O	pent-3-enal	14	6	InChI=1S/C5H8O/c1-2-3-4-5-6/h2-3,5H,4H2,1H3	InChIKey=WUCQRXWCJPCWTQ-UHFFFAOYSA-N	116.21	Pred	-67.97	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-39.343	-38.748	-8.254	23.607	56.325	89.578	123.138	156.851	190.63	224.39	258.081	291.692	325.187	358.565
OCCC#CC	1679	84.118	C5H8O	pent-3-yn-1-ol	14	6	InChI=1S/C5H8O/c1-2-3-4-5-6/h6H,4-5H2,1H3	InChIKey=IDYNOORNKYEHHO-UHFFFAOYSA-N	154	Exp	7.8	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	31.925	32.499	62.014	92.77	124.301	156.315	188.603	221.026	253.497	285.943	318.327	350.614	382.791	414.846
OC(C#CC)C	1680	84.118	C5H8O	pent-3-yn-2-ol	14	6	InChI=1S/C5H8O/c1-3-4-5(2)6/h5-6H,1-2H3	InChIKey=HJFRLXPEVRXBQZ-UHFFFAOYSA-N	132.37	Pred	-5.75	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	24.101	24.697	55.348	87.169	119.721	152.72	185.965	219.343	252.749	286.127	319.436	352.641	385.736	418.713
CC(CC=C)=O	1681	84.118	C5H8O	pent-4-en-2-one	14	6	InChI=1S/C5H8O/c1-3-4-5(2)6/h3H,1,4H2,2H3	InChIKey=PNJWIWWMYCMZRO-UHFFFAOYSA-N	93.22	Pred	-69.06	Pred	Y	(DNP 2017)	5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-39.032	-38.428	-7.499	24.77	57.874	91.492	125.397	159.457	193.562	227.65	261.666	295.592	329.406	363.095
O=CCCC=C	1682	84.118	C5H8O	pent-4-enal	14	6	InChI=1S/C5H8O/c1-2-3-4-5-6/h2,5H,1,3-4H2	InChIKey=QUMSUJWRUHPEEJ-UHFFFAOYSA-N	99	Exp	-68.94	Pred	Y	(Sun et al. 2012)	5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	-36.872	-36.271	-5.273	27.143	60.439	94.278	128.433	162.748	197.128	231.494	265.793	300.009	334.117	368.101
OCCCC#C	1683	84.118	C5H8O	pent-4-yn-1-ol	14	6	InChI=1S/C5H8O/c1-2-3-4-5-6/h1,6H,3-5H2	InChIKey=CRWVOXFUXPYTRK-UHFFFAOYSA-N	154	Exp	-24.18	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	53.218	53.798	83.685	114.867	146.845	179.313	212.061	244.948	277.882	310.791	343.638	376.389	409.03	441.55
OC(CC#C)C	1684	84.118	C5H8O	pent-4-yn-2-ol	14	6	InChI=1S/C5H8O/c1-3-4-5(2)6/h1,5-6H,4H2,2H3	InChIKey=JTHLRRZARWSHBE-UHFFFAOYSA-N	123.81	Pred	-37.81	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	41.1	41.71	72.951	105.403	138.596	172.244	206.142	240.162	274.216	308.234	342.179	376.023	409.756	443.363
OC(C=C)C=C	1685	84.118	C5H8O	penta-1,4-dien-3-ol	14	6	InChI=1S/C5H8O/c1-3-5(6)4-2/h3-6H,1-2H2	InChIKey=ICMWSAALRSINTC-UHFFFAOYSA-N	115.5	Exp	-66.47	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	4.276	4.902	36.87	70.078	104.058	138.509	173.218	208.057	242.937	277.785	312.565	347.24	381.809	416.252
OCCC=C=C	1686	84.118	C5H8O	penta-3,4-dien-1-ol	14	6	InChI=1S/C5H8O/c1-2-3-4-5-6/h3,6H,1,4-5H2	InChIKey=WHQNQGMPXBYFSM-UHFFFAOYSA-N	137.07	Pred	-47.55	Pred	N		5	8	0	0	0	0	0	0	0	0	1	0	0	0	0	14.114	14.709	45.282	77.129	109.755	142.871	176.258	209.779	243.341	276.879	310.35	343.72	376.979	410.116
N1CCCN=C1	1687	84.122	C4H8N2	1,4,5,6-tetrahydropyrimidine	14	6	InChI=1S/C4H8N2/c1-2-5-4-6-3-1/h4H,1-3H2,(H,5,6)	InChIKey=VBXZSFNZVNDOPB-UHFFFAOYSA-N	260.29	Pred	44.48	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	173.011	173.869	217.894	263.662	310.469	357.877	405.601	453.469	501.36	549.203	596.939	644.536	691.991	739.273
CN(N)CC#C	1688	84.122	C4H8N2	1-methyl-1-(prop-2-yn-1-yl)hydrazine	14	6	InChI=1S/C4H8N2/c1-3-4-6(2)5/h1H,4-5H2,2H3	InChIKey=PJDXKHMHDLLSDJ-UHFFFAOYSA-N	119.28	Pred	-9.82	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	420.735	421.526	462.126	504.106	546.906	590.189	633.712	677.339	720.96	764.507	807.941	851.234	894.375	937.345
CNNCC#C	1689	84.122	C4H8N2	1-methyl-2-(prop-2-yn-1-yl)hydrazine	14	6	InChI=1S/C4H8N2/c1-3-4-6-5-2/h1,5-6H,4H2,2H3	InChIKey=HDXKFTAOEDUCPG-UHFFFAOYSA-N	121.97	Pred	-14.24	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	413.953	414.698	452.937	492.638	533.219	574.318	615.687	657.173	698.669	740.106	781.431	822.629	863.67	904.55
N#CCN(C)C	1690	84.122	C4H8N2	2-(dimethylamino)acetonitrile	14	6	InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3	InChIKey=PLXBWEPPAAQASG-UHFFFAOYSA-N	137.5	Exp	-35.71	Pred	Y	(Garner et al. 2007, de Lacy Costello et al. 2014)	4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	229.743	230.515	270.243	311.388	353.383	395.865	438.596	481.423	524.244	566.993	609.62	652.099	694.416	736.565
CCNCC#N	1691	84.122	C4H8N2	2-(ethylamino)acetonitrile	14	6	InChI=1S/C4H8N2/c1-2-6-4-3-5/h6H,2,4H2,1H3	InChIKey=VXAOLDZFARINGE-UHFFFAOYSA-N	162.06	Pred	-19.85	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	211.979	212.75	252.193	293.118	334.929	377.263	419.863	462.579	505.304	547.966	590.509	632.917	675.176	717.26
CC(C#N)NC	1692	84.122	C4H8N2	2-(methylamino)propanenitrile	14	6	InChI=1S/C4H8N2/c1-4(3-5)6-2/h4,6H,1-2H3	InChIKey=MTKGPLGETVCLCF-UHFFFAOYSA-N	148.9	Pred	-31.2	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	209.508	210.283	250.224	291.563	333.739	376.399	419.301	462.298	505.29	548.211	591.009	633.664	676.162	718.487
NC(C)(C#N)C	1693	84.122	C4H8N2	2-amino-2-methylpropanenitrile	14	6	InChI=1S/C4H8N2/c1-4(2,6)3-5/h6H2,1-2H3	InChIKey=JQULXIOYDDCNGR-UHFFFAOYSA-N	157.35	Pred	-4.72	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	172.146	172.925	212.845	253.981	295.83	338.08	380.52	423.018	465.482	507.856	550.096	592.183	634.11	675.848
N[C@](CC)(C#N)[H]	1694	84.122	C4H8N2	2-aminobutanenitrile	14	6	InChI=1S/C4H8N2/c1-2-4(6)3-5/h4H,2,6H2,1H3	InChIKey=DQQIUVCNBOJDGF-UHFFFAOYSA-N	165.91	Pred	-10.93	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	180.777	181.566	222.023	263.864	306.527	349.665	393.046	436.524	479.995	523.396	566.682	609.82	652.807	695.623
CC1=NCCN1	1695	84.122	C4H8N2	2-methyl-4,5-dihydro-1H-imidazole	14	6	InChI=1S/C4H8N2/c1-4-5-2-3-6-4/h2-3H2,1H3,(H,5,6)	InChIKey=VWSLLSXLURJCDF-UHFFFAOYSA-N	196.5	Exp	107	Exp	Y	(de Lacy Costello et al. 2014)	4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	169.191	170.027	213.005	257.6	303.156	349.254	395.638	442.127	488.628	535.056	581.367	627.53	673.539	719.375
C=C1NCCN1	1696	84.122	C4H8N2	2-methyleneimidazolidine	14	6	InChI=1S/C4H8N2/c1-4-5-2-3-6-4/h5-6H,1-3H2	InChIKey=ROLNAQAIJCRSCC-UHFFFAOYSA-N	156.37	Pred	8.37	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	207.689	208.526	251.587	296.25	341.856	387.999	434.423	480.961	527.51	573.989	620.36	666.585	712.658	758.565
N#CCCNC	1697	84.122	C4H8N2	3-(methylamino)propanenitrile	14	6	InChI=1S/C4H8N2/c1-6-4-2-3-5/h6H,2,4H2,1H3	InChIKey=UNIJBMUBHBAUET-UHFFFAOYSA-N	162.06	Pred	-19.85	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	202.133	202.905	242.657	283.891	326.016	368.661	411.574	454.604	497.642	540.615	583.479	626.204	668.771	711.174
NCC(C#N)C	1698	84.122	C4H8N2	3-amino-2-methylpropanenitrile	14	6	InChI=1S/C4H8N2/c1-4(2-5)3-6/h4H,2,5H2,1H3	InChIKey=GDIMNXJSMJSDSB-UHFFFAOYSA-N	165.91	Pred	-10.93	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	184.17	184.956	225.308	267.055	309.632	352.691	396.003	439.408	482.816	526.154	569.371	612.45	655.38	698.13
N[C@](CC#N)(C)[H]	1699	84.122	C4H8N2	3-aminobutanenitrile	14	6	InChI=1S/C4H8N2/c1-4(6)2-3-5/h4H,2,6H2,1H3	InChIKey=PPBSMPOYVPZOFM-UHFFFAOYSA-N	165.91	Pred	-10.93	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	168.66	169.446	209.767	251.459	293.975	336.97	380.199	423.529	466.849	510.099	553.229	596.219	639.054	681.719
NC1=CCCN1	1700	84.122	C4H8N2	4,5-dihydro-1H-pyrrol-2-amine	14	6	InChI=1S/C4H8N2/c5-4-2-1-3-6-4/h2,6H,1,3,5H2	InChIKey=AHFWKTKIRQCWCQ-UHFFFAOYSA-N	163.59	Pred	5.99	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	184.184	185.025	228.315	273.21	319.05	365.441	412.116	458.911	505.72	552.475	599.112	645.618	691.969	738.157
NCCCC#N	1701	84.122	C4H8N2	4-aminobutanenitrile	14	6	InChI=1S/C4H8N2/c5-3-1-2-4-6/h1-3,5H2	InChIKey=XGYKKVTZDQDYJQ-UHFFFAOYSA-N	178.65	Pred	0.29	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	181.584	182.37	222.536	264.171	306.689	349.721	393.023	436.434	479.863	523.22	566.471	609.588	652.549	695.35
CC1=CCNN1	1702	84.122	C4H8N2	5-methyl-2,3-dihydro-1H-pyrazole	14	6	InChI=1S/C4H8N2/c1-4-2-3-5-6-4/h2,5-6H,3H2,1H3	InChIKey=STYNLVLGNUXNJE-UHFFFAOYSA-N	162.75	Pred	11.07	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	252.116	252.956	296.176	341.071	386.95	433.406	480.164	527.054	573.963	620.81	667.553	714.16	760.614	806.899
NCC#CCN	1703	84.122	C4H8N2	but-2-yne-1,4-diamine	14	6	InChI=1S/C4H8N2/c5-3-1-2-4-6/h3-6H2	InChIKey=CSZGEDPWASKNHR-UHFFFAOYSA-N	165.18	Pred	20.67	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	330.651	331.439	371.698	413.341	455.831	498.821	542.073	585.437	628.82	672.141	715.363	758.446	801.387	844.164
NNCCC#C	1704	84.122	C4H8N2	but-3-yn-1-ylhydrazine	14	6	InChI=1S/C4H8N2/c1-2-3-4-6-5/h1,6H,3-5H2	InChIKey=NETYPGJDRASSEG-UHFFFAOYSA-N	139.82	Pred	6.27	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	395.523	396.297	436.028	477.219	519.291	561.88	604.754	647.752	690.765	733.722	776.573	819.3	861.875	904.292
NNC(C#C)C	1705	84.122	C4H8N2	but-3-yn-2-ylhydrazine	14	6	InChI=1S/C4H8N2/c1-3-4(2)6-5/h1,4,6H,5H2,2H3	InChIKey=VYYJXDWNCBBAGJ-UHFFFAOYSA-N	126.11	Pred	-5.23	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	398.677	399.465	439.932	481.764	524.416	567.539	610.903	654.366	697.83	741.227	784.511	827.646	870.636	913.46
NC(N)=CC=C	1706	84.122	C4H8N2	buta-1,3-diene-1,1-diamine	14	6	InChI=1S/C4H8N2/c1-2-3-4(5)6/h2-3H,1,5-6H2	InChIKey=YJKFYISHMUIQOV-UHFFFAOYSA-N	148.55	Pred	-9.76	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	209.817	210.615	251.507	293.672	336.59	379.954	423.544	467.217	510.876	554.465	597.94	641.272	684.443	727.445
NNC1CC=C1	1707	84.122	C4H8N2	cyclobut-2-en-1-ylhydrazine	14	6	InChI=1S/C4H8N2/c5-6-4-2-1-3-4/h1-2,4,6H,3,5H2	InChIKey=IBGFCONBPXZCPN-UHFFFAOYSA-N	140.77	Pred	-9.34	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	381.385	382.198	423.948	467.295	511.58	556.42	601.536	646.781	692.034	737.227	782.304	827.255	872.05	916.677
NC(N)=C1CC1	1708	84.122	C4H8N2	cyclopropylidenemethanediamine	14	6	InChI=1S/C4H8N2/c5-4(6)3-1-2-3/h1-2,5-6H2	InChIKey=NXABYCWNJIDLGU-UHFFFAOYSA-N	156.46	Pred	12.24	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	270.826	271.647	313.681	357.076	401.267	445.918	490.806	535.775	580.738	625.625	670.391	715.023	759.494	803.792
N=C=NC(C)C	1709	84.122	C4H8N2	N-isopropylmethanediimine	14	6	InChI=1S/C4H8N2/c1-4(2)6-3-5/h4-5H,1-2H3	InChIKey=UPXAZUFKXWLNMF-UHFFFAOYSA-N	117.38	Pred	-53.33	Pred	N		4	8	0	0	0	0	0	0	0	2	0	0	0	0	0	197.444	198.224	238.297	279.66	321.774	364.311	407.047	449.851	492.616	535.292	577.826	620.21	662.425	704.456
C#CC1CS1	1710	84.136	C4H4S	2-ethynylthiirane	9	5	InChI=1S/C4H4S/c1-2-4-3-5-4/h1,4H,3H2	InChIKey=AMFGUSPMYQPPQQ-UHFFFAOYSA-N	102.85	Pred	-24.78	Pred	N		4	4	0	0	0	0	0	0	0	0	0	0	1	0	0	295.648	295.673	297.516	300.742	304.746	309.267	314.152	320.38	331.686	343.022	354.362	365.7	377.026	388.332
C=CC1=CS1	1711	84.136	C4H4S	2-vinylthiirene	9	5	InChI=1S/C4H4S/c1-2-4-3-5-4/h2-3H,1H2	InChIKey=GWDGJHAXBDTZDH-UHFFFAOYSA-N	100.68	Pred	-41.02	Pred	N		4	4	0	0	0	0	0	0	0	0	0	0	1	0	0	289.552	289.569	291.192	294.186	297.954	302.255	306.923	312.942	324.039	335.164	346.303	357.44	368.562	379.673
C1(S2)=C2CC1	1712	84.136	C4H4S	5-thiabicyclo[2.1.0]pent-1(4)-ene	9	5	InChI=1S/C4H4S/c1-2-4-3(1)5-4/h1-2H2	InChIKey=CREJYFWRRKQWMS-UHFFFAOYSA-N	109.2	Pred	-18.55	Pred	N		4	4	0	0	0	0	0	0	0	0	0	0	1	0	0	536.922	536.971	540.199	544.939	550.533	556.691	563.229	571.133	584.113	597.121	610.142	623.15	636.145	649.121
C1=CC=CS1	1713	84.136	C4H4S	thiophene	9	5	InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H	InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N	84	Exp	-39.4	Exp	Y	(Romoli et al. 2011)	4	4	0	0	0	0	0	0	0	0	0	0	1	0	0	126.047	126.118	130.427	136.331	143.137	150.537	158.347	167.532	181.808	196.129	210.459	224.796	239.121	253.432
CC1CC1(C)C	1714	84.162	C6H12	1,1,2-trimethylcyclopropane	18	6	InChI=1S/C6H12/c1-5-4-6(5,2)3/h5H,4H2,1-3H3	InChIKey=BXIIJPAVISPOGI-UHFFFAOYSA-N	54	Exp	-138.2	Exp	N		6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	142.327	143.501	203.621	265.818	329.289	393.539	458.212	523.104	588.054	652.961	717.758	782.4	846.873	911.147
CC1(CCC1)C	1715	84.162	C6H12	1,1-dimethylcyclobutane	18	6	InChI=1S/C6H12/c1-6(2)4-3-5-6/h3-5H2,1-2H3	InChIKey=OFZYBEBWCZBCPM-UHFFFAOYSA-N	64.84	Pred	-76.63	Pred	N		6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	113.697	114.732	168.088	223.658	280.584	338.333	396.53	454.959	513.462	571.934	630.294	688.516	746.563	804.414
CC1C(C)C1C	1716	84.162	C6H12	1,2,3-trimethylcyclopropane	18	6	InChI=1S/C6H12/c1-4-5(2)6(4)3/h4-6H,1-3H3	InChIKey=PSGQRAAEZLHVDT-UHFFFAOYSA-N	61.19	Pred	-92.13	Pred	N		6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	214.642	216.293	300.379	386.595	474.132	562.475	651.272	740.298	829.401	918.467	1007.428	1096.247	1184.894	1273.356
CC1CCC1C	1717	84.162	C6H12	1,2-dimethylcyclobutane	18	6	InChI=1S/C6H12/c1-5-3-4-6(5)2/h5-6H,3-4H2,1-2H3	InChIKey=IVAGOJQDJFWIRT-UHFFFAOYSA-N	70.83	Pred	-88.95	Pred	N		6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	113.711	114.581	159.543	206.777	255.4	304.869	354.819	405.007	455.285	505.531	555.681	605.696	655.532	705.182
CC1CC(C)C1	1718	84.162	C6H12	1,3-dimethylcyclobutane	18	6	InChI=1S/C6H12/c1-5-3-6(2)4-5/h5-6H,3-4H2,1-2H3	InChIKey=WKHRDGKOKYBNDZ-UHFFFAOYSA-N	70.83	Pred	-88.95	Pred	N		6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	113.701	114.71	166.615	220.789	276.354	332.759	389.64	446.761	503.965	561.142	618.213	675.151	731.919	788.493
CC1(CC)CC1	1719	84.162	C6H12	1-ethyl-1-methylcyclopropane	18	6	InChI=1S/C6H12/c1-3-6(2)4-5-6/h3-5H2,1-2H3	InChIKey=CXYUCHDVLWUDNS-UHFFFAOYSA-N	56.8	Exp	-130.2	Exp	N		6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	103.919	104.799	150.312	197.966	246.937	296.697	346.909	397.336	447.841	498.3	548.658	598.865	648.902	698.744
CC1CC1CC	1720	84.162	C6H12	1-ethyl-2-methylcyclopropane	18	6	InChI=1S/C6H12/c1-3-6-4-5(6)2/h5-6H,3-4H2,1-2H3	InChIKey=SAHWBARCQUAFSM-UHFFFAOYSA-N	68.53	Pred	-87.86	Pred	N		6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	102.279	103.157	148.527	196.083	244.986	294.714	344.9	395.328	445.832	496.302	546.678	596.905	646.968	696.843
CC(C(C)=C)C	1722	84.162	C6H12	2,3-dimethylbut-1-ene	18	6	InChI=1S/C6H12/c1-5(2)6(3)4/h6H,1H2,2-4H3	InChIKey=OWWIWYDDISJUMY-UHFFFAOYSA-N	55.6	Exp	-157.3	Exp	Y	(Garner et al. 2007, de Lacy Costello et al. 2014)	6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	68.711	69.598	115.308	163.032	212.004	261.744	311.914	362.293	412.738	463.15	513.444	563.597	613.574	663.359
CC(C)=C(C)C	1723	84.162	C6H12	2,3-dimethylbut-2-ene	18	6	InChI=1S/C6H12/c1-5(2)6(3)4/h1-4H3	InChIKey=WGLLSSPDPJPLOR-UHFFFAOYSA-N	73.3	Exp	-74.6	Exp	Y	(DNP 2017)	6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	65.372	66.274	112.753	161.212	210.904	261.357	312.237	363.326	414.477	465.587	516.59	567.438	618.11	668.597
C=C(CCC)C	1724	84.162	C6H12	2-methylpent-1-ene	18	6	InChI=1S/C6H12/c1-4-5-6(2)3/h2,4-5H2,1,3H3	InChIKey=WWUVJRULCWHUSA-UHFFFAOYSA-N	62.1	Exp	-135.7	Exp	Y	(de Lacy Costello et al. 2014)	6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	69.924	70.794	115.663	162.636	210.918	260	309.538	359.307	409.154	458.975	508.687	558.256	607.662	656.88
CCC=C(C)C	1725	84.162	C6H12	2-methylpent-2-ene	18	6	InChI=1S/C6H12/c1-4-5-6(2)3/h5H,4H2,1-3H3	InChIKey=JMMZCWZIJXAGKW-UHFFFAOYSA-N	67.3	Exp	-135	Exp	Y	(Gu et al. 2013, de Lacy Costello et al. 2014)	6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	63.231	64.107	109.195	156.34	204.762	253.977	303.63	353.516	403.472	453.394	503.217	552.89	602.398	651.711
CC(C)(C=C)C	1726	84.162	C6H12	3,3-dimethylbut-1-ene	18	6	InChI=1S/C6H12/c1-5-6(2,3)4/h5H,1H2,2-4H3	InChIKey=PKXHXOTZMFCXSH-UHFFFAOYSA-N	41.2	Exp	-115.2	Exp	Y	(de Lacy Costello et al. 2014)	6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	80.533	81.482	130.242	180.966	232.898	285.569	338.646	391.928	445.262	498.552	551.729	604.749	657.593	710.243
C=C(CC)CC	1727	84.162	C6H12	3-methylenepentane	18	6	InChI=1S/C6H12/c1-4-6(3)5-2/h3-5H2,1-2H3	InChIKey=RYKZRKKEYSRDNF-UHFFFAOYSA-N	64.7	Exp	-131.5	Exp	Y	(de Lacy Costello et al. 2014)	6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	74.687	75.564	120.895	168.319	217.046	266.574	316.553	366.764	417.053	467.31	517.461	567.474	617.318	666.974
CC(C=C)CC	1728	84.162	C6H12	3-methylpent-1-ene	18	6	InChI=1S/C6H12/c1-4-6(3)5-2/h4,6H,1,5H2,2-3H3	InChIKey=LDTAOIUHUHHCMU-UHFFFAOYSA-N	54.2	Exp	-153	Exp	Y	(de Lacy Costello et al. 2014)	6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	81.212	82.089	127.418	174.844	223.577	273.107	323.098	373.322	423.624	473.898	524.069	574.1	623.964	673.641
CC=C(CC)C	1729	84.162	C6H12	3-methylpent-2-ene	18	6	InChI=1S/C6H12/c1-4-6(3)5-2/h4H,5H2,1-3H3	InChIKey=BEQGRRJLJLVQAQ-UHFFFAOYSA-N	70.4	Exp	-138.5	Exp	Y	(de Lacy Costello et al. 2014)	6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	66.993	67.869	112.959	160.108	208.543	257.77	307.443	357.346	407.326	457.27	507.116	556.809	606.34	655.681
CC(CC=C)C	1730	84.162	C6H12	4-methylpent-1-ene	18	6	InChI=1S/C6H12/c1-4-5-6(2)3/h4,6H,1,5H2,2-3H3	InChIKey=WSSSPWUEQFSQQG-UHFFFAOYSA-N	53.9	Exp	-153.6	Exp	Y	(de Lacy Costello et al. 2014)	6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	82.742	83.638	129.873	178.198	227.828	278.261	329.143	380.26	431.45	482.612	533.676	584.593	635.343	685.906
CC(C=CC)C	1731	84.162	C6H12	4-methylpent-2-ene	18	6	InChI=1S/C6H12/c1-4-5-6(2)3/h4-6H,1-3H3	InChIKey=LGAQJENWWYGFSN-UHFFFAOYSA-N	58.6	Exp	-140.8	Exp	Y	(de Lacy Costello et al. 2014)	6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	70.406	71.289	116.983	164.729	213.76	263.584	313.854	364.352	414.93	465.474	515.917	566.219	616.351	666.292
C1CCCCC1	1732	84.162	C6H12	cyclohexane	18	6	InChI=1S/C6H12/c1-2-4-6-5-3-1/h1-6H2	InChIKey=XDTMQSROBMDMFD-UHFFFAOYSA-N	80.7	Exp	6.6	Exp	Y	(Fuentes et al. 1996)	6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	31.022	32.059	85.7	141.892	199.656	258.393	317.685	377.285	437.014	496.751	556.41	615.954	675.34	734.546
CCC1CCC1	1733	84.162	C6H12	ethylcyclobutane	18	6	InChI=1S/C6H12/c1-2-6-4-3-5-6/h6H,2-5H2,1H3	InChIKey=NEZRFXZYPAIZAD-UHFFFAOYSA-N	70.8	Exp	-142.9	Exp	Y	(El-Sayed 2014)	6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	114.439	115.384	164.431	215.829	268.663	322.375	376.587	431.05	485.618	540.157	594.606	648.922	703.068	757.032
CCCCC=C	1734	84.162	C6H12	hex-1-ene	18	6	InChI=1S/C6H12/c1-3-5-6-4-2/h3H,1,4-6H2,2H3	InChIKey=LIKMAJRDDDTEIG-UHFFFAOYSA-N	63.4	Exp	-139.7	Exp	Y	(Irwin et al. 2012)	6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	86.598	87.464	132.169	179.038	227.266	276.328	325.866	375.65	425.526	475.385	525.145	574.767	624.228	673.5
CC=CCCC	1735	84.162	C6H12	hex-2-ene	18	6	InChI=1S/C6H12/c1-3-5-6-4-2/h3,5H,4,6H2,1-2H3	InChIKey=RYPKRALMXUUNKS-UHFFFAOYSA-N	67.9	Exp	-133	Exp	Y	(Gu et al. 2013, El-Sayed 2014)	6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	74.315	75.177	119.682	166.319	214.291	263.092	312.359	361.871	411.473	461.05	510.537	559.876	609.055	658.052
CCC=CCC	1736	84.162	C6H12	hex-3-ene	18	6	InChI=1S/C6H12/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3	InChIKey=ZQDPJFUHLCOCRG-UHFFFAOYSA-N	67.1	Exp	-115.4	Exp	N		6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	76.391	77.271	122.65	170.157	219.004	268.678	318.817	369.207	419.684	470.136	520.496	570.717	620.77	670.643
CC(C1CC1)C	1737	84.162	C6H12	isopropylcyclopropane	18	6	InChI=1S/C6H12/c1-5(2)6-3-4-6/h5-6H,3-4H2,1-2H3	InChIKey=HPBROFGYTXOJIO-UHFFFAOYSA-N	58.3	Exp	-112.9	Exp	N		6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	104.981	105.857	151.126	198.574	247.355	296.948	346.994	397.273	447.623	497.94	548.157	598.224	648.121	697.838
CC1CCCC1	1738	84.162	C6H12	methylcyclopentane	18	6	InChI=1S/C6H12/c1-6-4-2-3-5-6/h6H,2-5H2,1H3	InChIKey=GDOPTJXRTPNYNR-UHFFFAOYSA-N	71.8	Exp	-142.5	Exp	Y	(Fuentes et al. 1996, DNP 2017)	6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	34.775	35.727	85.021	136.741	189.955	244.087	298.74	353.678	408.724	463.768	518.719	573.541	628.207	682.688
CCCC1CC1	1739	84.162	C6H12	propylcyclopropane	18	6	InChI=1S/C6H12/c1-2-3-6-4-5-6/h6H,2-5H2,1H3	InChIKey=MWVPQZRIWVPJCA-UHFFFAOYSA-N	69.1	Exp	-83.63	Pred	N		6	12	0	0	0	0	0	0	0	0	0	0	0	0	0	106.131	106.993	151.71	198.682	247.039	296.242	345.922	395.847	445.867	495.855	545.746	595.496	645.084	694.488
[Si]12(CC2)CC1	1740	84.193	C4H8Si	3-silaspiro[2.2]pentane	13	5	InChI=1S/C4H8Si/c1-2-5(1)3-4-5/h1-4H2	InChIKey=FLMNHEBVBRHTKR-UHFFFAOYSA-N	23.07	Pred	-49.13	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	0	0	1	109.499	109.953	133.507	158.446	184.216	210.492	237.064	263.795	290.59	317.395	344.159	370.866	397.504	424.045
OC(Cl)(F)	1741	84.4744	CH2ClFO	chlorofluoromethanol	6	4	InChI=1S/CH2ClFO/c2-1(3)4/h1,4H	InChIKey=JBNADNGONRCSBH-UHFFFAOYSA-N	72.77	Pred	-83.49	Pred	N		1	2	0	0	0	1	1	0	0	0	1	0	0	0	0	-448.379	-448.049	-431.394	-414.384	-397.19	-379.9	-362.581	-345.267	-327.978	-310.732	-293.535	-276.395	-259.307	-242.276
C#CC#CCl	1742	84.502	C4HCl	1-chlorobuta-1,3-diyne	6	5	InChI=1S/C4HCl/c1-2-3-4-5/h1H	InChIKey=ZKDGPGUPUPETAQ-UHFFFAOYSA-N	85.8	Pred	-9.45	Pred	N		4	1	0	0	0	1	0	0	0	0	0	0	0	0	0	404.847	404.687	396.816	388.781	380.691	372.611	364.576	356.593	348.67	340.799	332.979	325.213	317.49	309.811
ClCCl	1746	84.927	CH2Cl2	dichloromethane	5	3	InChI=1S/CH2Cl2/c2-1-3/h1H2	InChIKey=YMWUJEATGCHHMB-UHFFFAOYSA-N	40	Exp	-95.1	Exp	Y	(Kladi et al. 2004)	1	2	0	0	0	2	0	0	0	0	0	0	0	0	0	-68.75	-68.571	-59.408	-49.844	-40.039	-30.091	-20.05	-9.965	0.138	10.245	20.345	30.428	40.498	50.546
B(N)(CC)CC	1747	84.957	C4H12BN	diethylboranamine	18	6	InChI=1S/C4H12BN/c1-3-5(6)4-2/h3-4,6H2,1-2H3	InChIKey=YWNYNHHYXJOUIH-UHFFFAOYSA-N	86.42	Pred	-64.81	Pred	N		4	12	0	1	0	0	0	0	0	1	0	0	0	0	0	-128.881	-127.849	-74.688	-19.505	36.89	93.996	151.475	209.106	266.745	324.295	381.69	438.904	495.899	552.67
B(N(C)C)(C)C	1748	84.957	C4H12BN	N,N,1,1-tetramethylboranamine	18	6	InChI=1S/C4H12BN/c1-5(2)6(3)4/h1-4H3	InChIKey=BUAGRGPXYOEKCF-UHFFFAOYSA-N	65	Exp	-92	Exp	N		4	12	0	1	0	0	0	0	0	1	0	0	0	0	0	25.85	26.894	80.4	135.752	192.197	249.268	306.649	364.132	421.589	478.929	536.086	593.036	649.759	706.244
NC(F)(F)(F)	1751	85.0292	CH2F3N	trifluoromethanamine	7	5	InChI=1S/CH2F3N/c2-1(3,4)5/h5H2	InChIKey=MYMLGBAVNHFRJS-UHFFFAOYSA-N	-9.26	Pred	-101.87	Pred	N		1	2	0	0	0	0	3	0	0	1	0	0	0	0	0	-615.506	-615.007	-589.762	-564.117	-538.257	-512.3	-486.32	-460.367	-434.451	-408.608	-382.837	-357.146	-331.537	-306.009
N#CCC(O)=O	1752	85.062	C3H3NO2	2-cyanoacetic acid	9	6	InChI=1S/C3H3NO2/c4-2-1-3(5)6/h1H2,(H,5,6)	InChIKey=MLIREBYILWEBDM-UHFFFAOYSA-N	108	Exp	66	Exp	N		3	3	0	0	0	0	0	0	0	1	2	0	0	0	0	-215.843	-215.482	-197.148	-178.416	-159.478	-140.431	-121.34	-102.258	-83.207	-64.207	-45.27	-26.408	-7.62	11.093
N#CCOC=O	1753	85.062	C3H3NO2	cyanomethyl formate	9	6	InChI=1S/C3H3NO2/c4-1-2-6-3-5/h3H,2H2	InChIKey=ZFLAEHBSVFWEHW-UHFFFAOYSA-N	72.97	Pred	-173.48	Pred	N		3	3	0	0	0	0	0	0	0	1	2	0	0	0	0	-174.69	-174.322	-155.602	-136.398	-116.926	-97.307	-77.618	-57.929	-38.256	-18.623	0.943	20.448	39.874	59.232
OC1=NOC=C1	1754	85.062	C3H3NO2	isoxazol-3-ol	9	6	InChI=1S/C3H3NO2/c5-3-1-2-6-4-3/h1-2H,(H,4,5)	InChIKey=FUOSTELFLYZQCW-UHFFFAOYSA-N	142.39	Pred	23.19	Pred	N		3	3	0	0	0	0	0	0	0	1	2	0	0	0	0	-23.891	-23.462	-1.563	20.991	43.893	66.989	90.161	113.359	136.538	159.668	182.742	205.744	228.678	251.538
OC1=CON=C1	1755	85.062	C3H3NO2	isoxazol-4-ol	9	6	InChI=1S/C3H3NO2/c5-3-1-4-6-2-3/h1-2,5H	InChIKey=ABFBKQBATYREHU-UHFFFAOYSA-N	142.39	Pred	23.19	Pred	Y	(DNP 2017)	3	3	0	0	0	0	0	0	0	1	2	0	0	0	0	-6.778	-6.35	15.398	37.783	60.514	83.424	106.416	129.421	152.413	175.357	198.239	221.053	243.794	266.464
O=C(C#N)OC	1756	85.062	C3H3NO2	methyl carbonocyanidate	9	6	InChI=1S/C3H3NO2/c1-6-3(5)2-4/h1H3	InChIKey=OBWFJXLKRAFEDI-UHFFFAOYSA-N	148.65	Pred	-34.57	Pred	N		3	3	0	0	0	0	0	0	0	1	2	0	0	0	0	-147.991	-147.614	-128.371	-108.701	-88.791	-68.753	-48.656	-28.555	-8.476	11.558	31.53	51.437	71.277	91.039
OC1=NC=CO1	1757	85.062	C3H3NO2	oxazol-2-ol	9	6	InChI=1S/C3H3NO2/c5-3-4-1-2-6-3/h1-2H,(H,4,5)	InChIKey=XYVMOLOUBJBNBF-UHFFFAOYSA-N	142.39	Pred	23.19	Pred	N		3	3	0	0	0	0	0	0	0	1	2	0	0	0	0	-112.19	-111.764	-89.892	-67.384	-44.534	-21.503	1.606	24.734	47.834	70.897	93.893	116.824	139.68	162.455
OC1=COC=N1	1758	85.062	C3H3NO2	oxazol-4-ol	9	6	InChI=1S/C3H3NO2/c5-3-1-6-2-4-3/h1-2,5H	InChIKey=YUYBPTVMZVBICH-UHFFFAOYSA-N	142.39	Pred	23.19	Pred	Y	(DNP 2017)	3	3	0	0	0	0	0	0	0	1	2	0	0	0	0	-100.948	-100.522	-78.795	-56.453	-33.789	-10.956	11.947	34.863	57.754	80.598	103.375	126.079	148.707	171.262
NC1=NOC=N1	1759	85.066	C2H3N3O	1,2,4-oxadiazol-3-amine	9	6	InChI=1S/C2H3N3O/c3-2-4-1-6-5-2/h1H,(H2,3,5)	InChIKey=XWESVPXIDGLPNX-UHFFFAOYSA-N	167.22	Pred	18.29	Pred	N		2	3	0	0	0	0	0	0	0	3	1	0	0	0	0	230.837	231.416	260.869	290.968	321.379	351.914	382.465	412.97	443.389	473.709	503.9	533.974	563.917	593.735
NC1=NON=C1	1760	85.066	C2H3N3O	1,2,5-oxadiazol-3-amine	9	6	InChI=1S/C2H3N3O/c3-2-1-4-6-5-2/h1H,(H2,3,5)	InChIKey=AOYBLZGEIIBUTE-UHFFFAOYSA-N	167.22	Pred	18.29	Pred	N		2	3	0	0	0	0	0	0	0	3	1	0	0	0	0	317.218	317.798	347.226	377.322	407.74	438.296	468.873	499.404	529.857	560.208	590.433	620.549	650.532	680.386
NC1=NN=CO1	1761	85.066	C2H3N3O	1,3,4-oxadiazol-2-amine	9	6	InChI=1S/C2H3N3O/c3-2-5-4-1-6-2/h1H,(H2,3,5)	InChIKey=APKZPKINPXTSNL-UHFFFAOYSA-N	213.36	Pred	38.5	Pred	N		2	3	0	0	0	0	0	0	0	3	1	0	0	0	0	177.01	177.587	206.909	236.853	267.084	297.436	327.798	358.104	388.317	418.429	448.411	478.274	508.003	537.605
OC1=CN=NN1	1762	85.066	C2H3N3O	1H-1,2,3-triazol-5-ol	9	6	InChI=1S/C2H3N3O/c6-2-1-3-5-4-2/h1H,(H2,3,4,5,6)	InChIKey=QEASJVYPHMYPJM-UHFFFAOYSA-N	246.73	Pred	68.43	Pred	N		2	3	0	0	0	0	0	0	0	3	1	0	0	0	0	195.712	196.299	226.066	256.552	287.394	318.393	349.422	380.415	411.331	442.151	472.848	503.43	533.882	564.218
OC1=NC=NN1	1763	85.066	C2H3N3O	1H-1,2,4-triazol-5-ol	9	6	InChI=1S/C2H3N3O/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)	InChIKey=LZTSCEYDCZBRCJ-UHFFFAOYSA-N	246.73	Pred	68.43	Pred	N		2	3	0	0	0	0	0	0	0	3	1	0	0	0	0	149.161	149.745	179.551	210.078	240.957	271.992	303.06	334.089	365.036	395.887	426.619	457.227	487.716	518.071
NC1=NN=NN1	1764	85.07	CH3N5	1H-tetrazol-5-amine	9	6	InChI=1S/CH3N5/c2-1-3-5-6-4-1/h(H3,2,3,4,5,6)	InChIKey=ULRPISSMEBPJLN-UHFFFAOYSA-N	266.2	Pred	202	Exp	N		1	3	0	0	0	0	0	0	0	5	0	0	0	0	0	365.532	366.255	402.981	440.45	478.255	516.176	554.067	591.862	629.52	667.017	704.336	741.48	778.455	815.249
N\1=N\N=N/C/1N	1765	85.07	CH3N5	5H-tetrazol-5-amine	9	6	InChI=1S/CH3N5/c2-1-3-5-6-4-1/h1H,2H2	InChIKey=AHVMTVOITOYUES-UHFFFAOYSA-N	182.08	Pred	46.92	Pred	N		1	3	0	0	0	0	0	0	0	5	0	0	0	0	0	456.662	457.381	494.085	531.471	569.146	606.903	644.615	682.211	719.662	756.947	794.045	830.971	867.713	904.281
[N-]=[N+]=NC(=[N@H])N	1766	85.07	CH3N5	carbamimidoyl azide	9	6	InChI=1S/CH3N5/c2-1(3)5-6-4/h(H3,2,3)	InChIKey=FRVOXOGJJXLSSY-UHFFFAOYSA-N	393.71	Pred	162.95	Pred	N		1	3	0	0	0	0	0	0	0	5	0	0	0	0	0	410.268	410.955	445.69	480.911	516.314	551.74	587.093	622.319	657.398	692.31	727.035	761.593	795.971	830.181
FC(C1=CN1)=C	1767	85.0814	C4H4FN	2-(1-fluorovinyl)-1H-azirine	10	6	InChI=1S/C4H4FN/c1-3(5)4-2-6-4/h2,6H,1H2	InChIKey=XFJZCLGNQUNBQU-UHFFFAOYSA-N	92.97	Pred	-36.17	Pred	N		4	4	0	0	0	0	1	0	0	1	0	0	0	0	0	254.805	255.138	272.111	289.729	307.742	326	344.399	362.868	381.367	399.863	418.32	436.745	455.115	473.436
FC=CC1=CN1	1768	85.0814	C4H4FN	2-(2-fluorovinyl)-1H-azirine	10	6	InChI=1S/C4H4FN/c5-2-1-4-3-6-4/h1-3,6H	InChIKey=ULWVRZVMZRKHNH-UHFFFAOYSA-N	108.7	Pred	-26.26	Pred	N		4	4	0	0	0	0	1	0	0	1	0	0	0	0	0	255.505	255.835	272.824	290.494	308.588	326.948	345.466	364.062	382.698	401.336	419.946	438.517	457.048	475.519
FC#CC1CN1	1769	85.0814	C4H4FN	2-(fluoroethynyl)aziridine	10	6	InChI=1S/C4H4FN/c5-2-1-4-3-6-4/h4,6H,3H2	InChIKey=PWPLFFGLMNSAAT-UHFFFAOYSA-N	110.61	Pred	21.13	Pred	N		4	4	0	0	0	0	1	0	0	1	0	0	0	0	0	266.248	266.586	283.948	302.034	320.563	339.379	358.359	377.443	396.571	415.713	434.832	453.926	472.98	491.991
FC1(C#C)CN1	1770	85.0814	C4H4FN	2-ethynyl-2-fluoroaziridine	10	6	InChI=1S/C4H4FN/c1-2-4(5)3-6-4/h1,6H,3H2	InChIKey=LAQGIYRCNFQCNN-UHFFFAOYSA-N	88.96	Pred	-2.8	Pred	N		4	4	0	0	0	0	1	0	0	1	0	0	0	0	0	232.168	232.515	250.377	268.909	287.852	307.043	326.37	345.774	365.21	384.64	404.039	423.397	442.715	461.98
FC1C(C#C)N1	1771	85.0814	C4H4FN	2-ethynyl-3-fluoroaziridine	10	6	InChI=1S/C4H4FN/c1-2-3-4(5)6-3/h1,3-4,6H	InChIKey=WPVUITCJWLGCRO-UHFFFAOYSA-N	94.75	Pred	-15.18	Pred	N		4	4	0	0	0	0	1	0	0	1	0	0	0	0	0	225.938	226.283	244.159	262.747	281.759	301.038	320.473	339.985	359.529	379.078	398.601	418.082	437.524	456.915
FC(N1)=C1C=C	1772	85.0814	C4H4FN	2-fluoro-3-vinyl-1H-azirine	10	6	InChI=1S/C4H4FN/c1-2-3-4(5)6-3/h2,6H,1H2	InChIKey=AIKGDVJCTOKKHS-UHFFFAOYSA-N	97.49	Pred	-21.61	Pred	N		4	4	0	0	0	0	1	0	0	1	0	0	0	0	0	295.307	295.636	312.491	329.981	347.868	366.013	384.308	402.684	421.1	439.511	457.896	476.247	494.555	512.811
FC1CC2=C1N2	1773	85.0814	C4H4FN	2-fluoro-5-azabicyclo[2.1.0]pent-1(4)-ene	10	6	InChI=1S/C4H4FN/c5-2-1-3-4(2)6-3/h2,6H,1H2	InChIKey=RQOTVDKVSUXRNR-UHFFFAOYSA-N	101.18	Pred	-8.92	Pred	N		4	4	0	0	0	0	1	0	0	1	0	0	0	0	0	353.413	353.752	371.406	389.742	408.463	427.413	446.481	465.595	484.714	503.814	522.861	541.858	560.791	579.665
NCOCC#C	1782	85.106	C4H7NO	(prop-2-yn-1-yloxy)methanamine	13	6	InChI=1S/C4H7NO/c1-2-3-6-4-5/h1H,3-5H2	InChIKey=KAJVHNYGRLEJTJ-UHFFFAOYSA-N	120.83	Pred	-14.48	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	130.419	131.077	164.725	199.544	235.063	270.987	307.118	343.339	379.563	415.725	451.799	487.753	523.578	559.269
C=CON1CC1	1783	85.106	C4H7NO	1-(vinyloxy)aziridine	13	6	InChI=1S/C4H7NO/c1-2-6-5-3-4-5/h2H,1,3-4H2	InChIKey=PYSYAWONSRPHJA-UHFFFAOYSA-N	86.24	Pred	-43.41	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	211.684	212.388	248.389	285.669	323.696	362.138	400.788	439.516	478.235	516.889	555.439	593.866	632.149	670.293
NCC(O)(C#C)	1784	85.106	C4H7NO	1-aminobut-3-yn-2-ol	13	6	InChI=1S/C4H7NO/c1-2-4(6)3-5/h1,4,6H,3,5H2	InChIKey=XAWPLGYBQWZYRZ-UHFFFAOYSA-N	160.75	Pred	8.96	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	128.396	129.063	163.325	198.679	234.679	271.051	307.615	344.247	380.876	417.441	453.909	490.255	526.479	562.553
CCCN=C=O	1785	85.106	C4H7NO	1-isocyanatopropane	13	6	InChI=1S/C4H7NO/c1-2-3-5-4-6/h2-3H2,1H3	InChIKey=OQURWGJAWSLGQG-UHFFFAOYSA-N	83.5	Exp	-51.6	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-44.082	-43.426	-9.664	25.32	61.042	97.206	133.601	170.09	206.596	243.045	279.408	315.646	351.761	387.737
[C-]#[N+]CCOC	1786	85.106	C4H7NO	1-isocyano-2-methoxyethane	13	6	InChI=1S/C4H7NO/c1-5-3-4-6-2/h3-4H2,2H3	InChIKey=RXRQOZYTUCHGHK-UHFFFAOYSA-N	23.1	Pred	-105.58	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	84.297	84.948	118.22	152.668	187.82	223.376	259.142	294.984	330.818	366.591	402.249	437.79	473.189	508.447
CON1CC=C1	1787	85.106	C4H7NO	1-methoxy-1,2-dihydroazete	13	6	InChI=1S/C4H7NO/c1-6-5-3-2-4-5/h2-3H,4H2,1H3	InChIKey=LKVFXWRBYSZPHE-UHFFFAOYSA-N	93.51	Pred	-41.79	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	231.071	231.765	267.44	304.412	342.127	380.267	418.607	457.024	495.423	533.757	571.978	610.071	648.028	685.838
NC(OC)C#C	1788	85.106	C4H7NO	1-methoxyprop-2-yn-1-amine	13	6	InChI=1S/C4H7NO/c1-3-4(5)6-2/h1,4H,5H2,2H3	InChIKey=YADOFJJGTCDDOG-UHFFFAOYSA-N	106.67	Pred	-26.12	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	142.883	143.542	177.454	212.455	248.104	284.132	320.35	356.638	392.918	429.142	465.262	501.262	537.137	572.862
O=C1CCN1C	1789	85.106	C4H7NO	1-methylazetidin-2-one	13	6	InChI=1S/C4H7NO/c1-5-3-2-4(5)6/h2-3H2,1H3	InChIKey=QOEUNLQGZBSTBB-UHFFFAOYSA-N	179.75	Pred	15.52	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	14.178	14.89	51.214	88.871	127.318	166.211	205.332	244.551	283.776	322.939	362.004	400.948	439.759	478.429
ON1CCC=C1	1790	85.106	C4H7NO	2,3-dihydro-1H-pyrrol-1-ol	13	6	InChI=1S/C4H7NO/c6-5-3-1-2-4-5/h1,3,6H,2,4H2	InChIKey=UTBXIKGTARXRTH-UHFFFAOYSA-N	232.34	Pred	21.28	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	96.404	97.125	134.23	172.737	212.059	251.855	291.893	332.036	372.188	412.292	452.298	492.191	531.954	571.576
NC(C#C)C(O)	1791	85.106	C4H7NO	2-aminobut-3-yn-1-ol	13	6	InChI=1S/C4H7NO/c1-2-4(5)3-6/h1,4,6H,3,5H2	InChIKey=RSUWHQXXMTYZTI-UHFFFAOYSA-N	167.69	Pred	10.99	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	119.743	120.415	154.843	190.373	226.562	263.126	299.883	336.715	373.543	410.309	446.98	483.528	519.946	556.23
N#CCOCC	1792	85.106	C4H7NO	2-ethoxyacetonitrile	13	6	InChI=1S/C4H7NO/c1-2-6-4-3-5/h2,4H2,1H3	InChIKey=WPYUCWSMVJJWFI-UHFFFAOYSA-N	143.83	Pred	-40.39	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	30.037	30.704	64.972	100.443	136.642	173.263	210.108	247.035	283.97	320.846	357.627	394.284	430.813	467.199
CC(O)(C#N)C	1793	85.106	C4H7NO	2-hydroxy-2-methylpropanenitrile	13	6	InChI=1S/C4H7NO/c1-4(2,6)3-5/h6H,1-2H3	InChIKey=MWFMGBPGAXYFAR-UHFFFAOYSA-N	171	Exp	-19	Exp	Y	(Hahlbrock and Conn 1970)	4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-31.572	-30.889	3.869	39.628	75.959	112.617	149.424	186.275	223.094	259.831	296.45	332.942	369.294	405.498
N#CC(CC)O	1794	85.106	C4H7NO	2-hydroxybutanenitrile	13	6	InChI=1S/C4H7NO/c1-2-4(6)3-5/h4,6H,2H2,1H3	InChIKey=NHSSTOSZJANVEV-UHFFFAOYSA-N	182.12	Pred	-17.42	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-23.322	-22.654	11.539	46.865	82.858	119.236	155.808	192.457	229.094	265.665	302.137	338.487	374.71	410.777
CC(N=C=O)C	1795	85.106	C4H7NO	2-isocyanatopropane	13	6	InChI=1S/C4H7NO/c1-4(2)5-3-6/h4H,1-2H3	InChIKey=GSLTVFIVJMCNBH-UHFFFAOYSA-N	74.5	Exp	-63.43	Pred	Y	(Aly et al. 2013)	4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-62.151	-61.494	-27.877	6.888	42.336	78.182	114.23	150.358	186.479	222.546	258.503	294.34	330.047	365.604
N#CC(C)OC	1796	85.106	C4H7NO	2-methoxypropanenitrile	13	6	InChI=1S/C4H7NO/c1-4(3-5)6-2/h4H,1-2H3	InChIKey=SFPQDYSOPQHZAQ-UHFFFAOYSA-N	130.22	Pred	-51.86	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	17.075	17.736	51.595	86.588	122.259	158.321	194.581	230.908	267.23	303.492	339.642	375.673	411.572	447.313
CN1CC=CO1	1797	85.106	C4H7NO	2-methyl-2,3-dihydroisoxazole	13	6	InChI=1S/C4H7NO/c1-5-3-2-4-6-5/h2,4H,3H2,1H3	InChIKey=SOWNNYHYNUIDHV-UHFFFAOYSA-N	101.3	Pred	-39.11	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	121.955	122.678	159.714	198.175	237.467	277.239	317.252	357.372	397.5	437.576	477.553	517.411	557.146	596.731
CN1C=CCO1	1798	85.106	C4H7NO	2-methyl-2,5-dihydroisoxazole	13	6	InChI=1S/C4H7NO/c1-5-3-2-4-6-5/h2-3H,4H2,1H3	InChIKey=HPEDHHAIOCJJCS-UHFFFAOYSA-N	101.3	Pred	-39.11	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	125.484	126.195	162.811	200.835	239.685	279.004	318.562	358.219	397.887	437.498	477.013	516.408	555.674	594.792
CC1=NCCO1	1799	85.106	C4H7NO	2-methyl-4,5-dihydrooxazole	13	6	InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h2-3H2,1H3	InChIKey=GUXJXWKCUUWCLX-UHFFFAOYSA-N	111	Exp	-30.47	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-23.185	-22.463	14.578	53.047	92.357	132.146	172.191	212.338	252.497	292.606	332.619	372.514	412.279	451.897
C=C1NCCO1	1800	85.106	C4H7NO	2-methyleneoxazolidine	13	6	InChI=1S/C4H7NO/c1-4-5-2-3-6-4/h5H,1-3H2	InChIKey=FICAKXQKKXJDHL-UHFFFAOYSA-N	126.29	Pred	-8.91	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	13.718	14.435	51.339	89.645	128.774	168.382	208.234	248.2	288.174	328.103	367.936	407.653	447.246	486.691
C=CN1CCO1	1801	85.106	C4H7NO	2-vinyl-1,2-oxazetidine	13	6	InChI=1S/C4H7NO/c1-2-5-3-4-6-5/h2H,1,3-4H2	InChIKey=MWWHEVOQAXEYMB-UHFFFAOYSA-N	94.12	Pred	-40.7	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	193.331	194.047	230.758	268.833	307.703	347.023	386.577	426.219	465.862	505.445	544.931	584.294	623.52	662.604
N1CCC=CO1	1802	85.106	C4H7NO	3,4-dihydro-2H-1,2-oxazine	13	6	InChI=1S/C4H7NO/c1-2-4-6-5-3-1/h2,4-5H,1,3H2	InChIKey=BOLMDIXLULGTBD-UHFFFAOYSA-N	137.05	Pred	-13.99	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	111.237	111.976	149.908	189.368	229.742	270.653	311.853	353.19	394.566	435.898	477.155	518.304	559.33	600.22
N1OCC=CC1	1803	85.106	C4H7NO	3,6-dihydro-2H-1,2-oxazine	13	6	InChI=1S/C4H7NO/c1-2-4-6-5-3-1/h1-2,5H,3-4H2	InChIKey=DNUJVGBNIXGTHC-UHFFFAOYSA-N	137.05	Pred	-13.99	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	116.137	116.872	154.819	194.303	234.701	275.635	316.862	358.225	399.623	440.982	482.264	523.44	564.496	605.416
N/C=C(C=O)/C	1804	85.106	C4H7NO	3-amino-2-methylacrylaldehyde	13	6	InChI=1S/C4H7NO/c1-4(2-5)3-6/h2-3H,5H2,1H3	InChIKey=OEZAAXHZEMTBOV-UHFFFAOYSA-N	147.63	Pred	-29.78	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-10.635	-9.972	23.817	58.675	94.185	130.084	166.177	202.35	238.521	274.635	310.642	346.534	382.294	417.918
N/C(C)=C/C=O	1805	85.106	C4H7NO	3-aminobut-2-enal	13	6	InChI=1S/C4H7NO/c1-4(5)2-3-6/h2-3H,5H2,1H3	InChIKey=JLIDPRFIBGNRGS-UHFFFAOYSA-N	147.63	Pred	-29.78	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-31.692	-31.055	1.609	35.375	69.81	104.641	139.676	174.791	209.91	244.963	279.925	314.764	349.473	384.045
NC(C1)CC1=O	1806	85.106	C4H7NO	3-aminocyclobutan-1-one	13	6	InChI=1S/C4H7NO/c5-3-1-4(6)2-3/h3H,1-2,5H2	InChIKey=MGCDDLHPXZDVOS-UHFFFAOYSA-N	158.86	Pred	3.34	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	15.817	16.549	53.967	92.726	132.262	172.251	212.467	252.787	293.117	333.386	373.561	413.623	453.556	493.348
N#CC(C)CO	1807	85.106	C4H7NO	3-hydroxy-2-methylpropanenitrile	13	6	InChI=1S/C4H7NO/c1-4(2-5)3-6/h4,6H,3H2,1H3	InChIKey=COZQDNPLORIALF-UHFFFAOYSA-N	188.77	Pred	-15.47	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-24.115	-23.475	9.373	43.348	77.992	113.018	148.24	183.532	218.815	254.034	289.144	324.141	358.998	393.71
N#CC[C@](O)(C)[H]	1808	85.106	C4H7NO	3-hydroxybutanenitrile	13	6	InChI=1S/C4H7NO/c1-4(6)2-3-5/h4,6H,2H2,1H3	InChIKey=BYJAJQGCMSBKPB-UHFFFAOYSA-N	182.12	Pred	-17.42	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-36.581	-35.932	-2.815	31.411	66.292	101.546	136.993	172.503	208.001	243.436	278.757	313.957	349.021	383.943
N#CCCOC	1809	85.106	C4H7NO	3-methoxypropanenitrile	13	6	InChI=1S/C4H7NO/c1-6-4-2-3-5/h2,4H2,1H3	InChIKey=OOWFYDWAMOKVSF-UHFFFAOYSA-N	163	Exp	-40.39	Pred	Y	(Mazurkiewicz et al. 2010)	4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	13.862	14.488	46.585	79.882	113.895	148.315	182.947	217.663	252.375	287.023	321.571	355.993	390.288	424.435
CC1CNC1=O	1810	85.106	C4H7NO	3-methylazetidin-2-one	13	6	InChI=1S/C4H7NO/c1-3-2-5-4(3)6/h3H,2H2,1H3,(H,5,6)	InChIKey=XYAPRMQTKAOTJZ-UHFFFAOYSA-N	229.39	Pred	43.18	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-6.183	-5.472	30.918	68.621	107.086	145.991	185.122	224.349	263.574	302.747	341.813	380.764	419.583	458.255
NCC#CCO	1811	85.106	C4H7NO	4-aminobut-2-yn-1-ol	13	6	InChI=1S/C4H7NO/c5-3-1-2-4-6/h6H,3-5H2	InChIKey=CETGYTZOZAIXBU-UHFFFAOYSA-N	188.08	Pred	25.08	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	109.981	110.622	143.64	177.775	212.589	247.806	283.229	318.745	354.267	389.736	425.112	460.38	495.522	530.524
N/C=C\C(C)=O	1812	85.106	C4H7NO	4-aminobut-3-en-2-one	13	6	InChI=1S/C4H7NO/c1-4(6)2-3-5/h2-3H,5H2,1H3	InChIKey=NGUGWHFIVAQVMN-UHFFFAOYSA-N	140.74	Pred	-20.85	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-32.259	-31.591	2.387	37.452	73.175	109.286	145.59	181.976	218.363	254.685	290.911	327.016	362.987	398.822
N#CCCCO	1813	85.106	C4H7NO	4-hydroxybutanenitrile	13	6	InChI=1S/C4H7NO/c5-3-1-2-4-6/h6H,1-2,4H2	InChIKey=BAQQRABCRRQRSR-UHFFFAOYSA-N	200.91	Pred	-4.43	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-21.535	-20.873	13.025	48.118	83.922	120.143	156.574	193.092	229.615	266.072	302.44	338.688	374.805	410.776
O=C1CC(C)N1	1814	85.106	C4H7NO	4-methylazetidin-2-one	13	6	InChI=1S/C4H7NO/c1-3-2-4(6)5-3/h3H,2H2,1H3,(H,5,6)	InChIKey=XMSFNEZQRPOHAR-UHFFFAOYSA-N	229.39	Pred	43.18	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-14.515	-13.802	22.672	60.444	98.964	137.918	177.095	216.347	255.603	294.804	333.896	372.871	411.705	450.404
N1C=CCCO1	1815	85.106	C4H7NO	5,6-dihydro-2H-1,2-oxazine	13	6	InChI=1S/C4H7NO/c1-2-4-6-5-3-1/h1,3,5H,2,4H2	InChIKey=UFTHEDBYLPFRDP-UHFFFAOYSA-N	137.05	Pred	-13.99	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	101.189	101.923	139.871	179.339	219.711	260.614	301.801	343.12	384.474	425.783	467.014	508.141	549.143	590.009
[H][C@@]1(C=O)NCC1	1816	85.106	C4H7NO	azetidine-2-carbaldehyde	13	6	InChI=1S/C4H7NO/c6-3-4-1-2-5-4/h3-5H,1-2H2	InChIKey=UURYMQZUWSZKPB-UHFFFAOYSA-N	151.77	Pred	-0.96	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	56.264	56.979	93.595	131.669	170.591	210	249.676	289.463	329.267	369.021	408.686	448.229	487.654	526.937
NC(/C=C/C)=O	1817	85.106	C4H7NO	but-2-enamide	13	6	InChI=1S/C4H7NO/c1-2-3-4(5)6/h2-3H,1H3,(H2,5,6)	InChIKey=NQQRXZOPZBKCNF-UHFFFAOYSA-N	223.27	Pred	41.7	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-70.224	-69.555	-35.225	0.288	36.515	73.166	110.039	147.01	183.985	220.909	257.744	294.459	331.06	367.508
C=CCC(N)=O	1818	85.106	C4H7NO	but-3-enamide	13	6	InChI=1S/C4H7NO/c1-2-3-4(5)6/h2H,1,3H2,(H2,5,6)	InChIKey=ABBZJHFBQXYTLU-UHFFFAOYSA-N	216	Pred	33.1	Pred	Y	(Gu et al. 2013)	4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-54.567	-53.895	-19.429	16.237	52.618	89.415	126.433	163.547	200.661	237.728	274.7	311.559	348.287	384.884
O=C(N)C1CC1	1819	85.106	C4H7NO	cyclopropanecarboxamide	13	6	InChI=1S/C4H7NO/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)	InChIKey=AIMMVWOEOZMVMS-UHFFFAOYSA-N	220.67	Pred	40.07	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-21.197	-20.505	15.051	51.87	89.432	127.419	165.629	203.921	242.222	280.47	318.612	356.641	394.542	432.302
C=C(C(N)=O)C	1820	85.106	C4H7NO	methacrylamide	13	6	InChI=1S/C4H7NO/c1-3(2)4(5)6/h1H2,2H3,(H2,5,6)	InChIKey=FQPSGWSUVKBHSU-UHFFFAOYSA-N	210.73	Pred	110	Exp	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-63.698	-63.065	-30.704	2.796	36.972	71.539	106.307	141.155	176.007	210.8	245.483	280.06	314.498	348.798
C=CN(O)C=C	1821	85.106	C4H7NO	N,N-divinylhydroxylamine	13	6	InChI=1S/C4H7NO/c1-3-5(6)4-2/h3-4,6H,1-2H2	InChIKey=PBYZJTIVJJRZNG-UHFFFAOYSA-N	216.73	Pred	5.25	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	146.167	146.856	182.066	218.39	255.369	292.726	330.271	367.886	405.489	443.028	480.462	517.774	554.956	591.99
C=CNOC=C	1822	85.106	C4H7NO	N,O-divinylhydroxylamine	13	6	InChI=1S/C4H7NO/c1-3-5-6-4-2/h3-5H,1-2H2	InChIKey=HMWZTSZAAJWGLB-UHFFFAOYSA-N	90.3	Pred	-63.94	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	156.961	157.637	192.208	227.95	264.388	301.227	338.268	375.394	412.508	449.567	486.521	523.356	560.06	596.619
C=CCNC=O	1823	85.106	C4H7NO	N-allylformamide	13	6	InChI=1S/C4H7NO/c1-2-3-5-4-6/h2,4H,1,3H2,(H,5,6)	InChIKey=SHIGCAOWAAOWIG-UHFFFAOYSA-N	211.78	Pred	30	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-10.233	-9.565	24.746	60.32	96.653	133.434	170.454	207.576	244.718	281.806	318.797	355.685	392.443	429.061
O=CNC1CC1	1824	85.106	C4H7NO	N-cyclopropylformamide	13	6	InChI=1S/C4H7NO/c6-3-5-4-1-2-4/h3-4H,1-2H2,(H,5,6)	InChIKey=AWQVKAURKXXOCG-UHFFFAOYSA-N	216.5	Pred	36.99	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	15.417	16.105	51.474	88.166	125.64	163.563	201.716	239.973	278.237	316.449	354.562	392.561	430.43	468.163
O=NC1CCC1	1828	85.106	C4H7NO	nitrosocyclobutane	13	6	InChI=1S/C4H7NO/c6-5-4-2-1-3-4/h4H,1-3H2	InChIKey=ZWLFFOCJYRCPMR-UHFFFAOYSA-N	62.21	Pred	-44.93	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	158.738	159.455	196.354	234.688	273.859	313.52	353.423	393.439	433.469	473.447	513.327	553.093	592.727	632.229
CNC(C=C)=O	1829	85.106	C4H7NO	N-methylacrylamide	13	6	InChI=1S/C4H7NO/c1-3-4(6)5-2/h3H,1H2,2H3,(H,5,6)	InChIKey=YPHQUSNPXDGUHL-UHFFFAOYSA-N	209.99	Pred	30.52	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-17.95	-17.283	16.845	52.178	88.24	124.732	161.458	198.278	235.107	271.884	308.57	345.143	381.583	417.889
CN(O)CC#C	1830	85.106	C4H7NO	N-methyl-N-(prop-2-yn-1-yl)hydroxylamine	13	6	InChI=1S/C4H7NO/c1-3-4-5(2)6/h1,6H,4H2,2H3	InChIKey=RDKOYRGCDNNGNS-UHFFFAOYSA-N	226.19	Pred	33.26	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	217.454	218.115	251.966	286.89	322.447	358.362	394.456	430.606	466.741	502.812	538.774	574.612	610.314	645.871
CNOCC#C	1831	85.106	C4H7NO	N-methyl-O-(prop-2-yn-1-yl)hydroxylamine	13	6	InChI=1S/C4H7NO/c1-3-4-6-5-2/h1,5H,4H2,2H3	InChIKey=RVYJACMPYRNBBC-UHFFFAOYSA-N	102.39	Pred	-35.17	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	233.663	234.305	267.251	301.363	336.175	371.392	406.816	442.322	477.826	513.276	548.621	583.852	618.947	653.907
O=C(C)NC=C	1832	85.106	C4H7NO	N-vinylacetamide	13	6	InChI=1S/C4H7NO/c1-3-5-4(2)6/h3H,1H2,2H3,(H,5,6)	InChIKey=RQAKESSLMFZVMC-UHFFFAOYSA-N	209.99	Pred	30.52	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-62.893	-62.202	-26.907	9.591	46.805	84.443	122.305	160.257	198.215	236.12	273.926	311.621	349.183	386.605
C#CCNOC	1835	85.106	C4H7NO	O-methyl-N-(prop-2-yn-1-yl)hydroxylamine	13	6	InChI=1S/C4H7NO/c1-3-4-5-6-2/h1,5H,4H2,2H3	InChIKey=ZASMLRQHNBWZRU-UHFFFAOYSA-N	102.39	Pred	-35.17	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	231.82	232.477	266.117	300.941	336.462	372.392	408.529	444.747	480.964	517.121	553.178	589.119	624.93	660.6
O=C1NCCC1	1836	85.106	C4H7NO	pyrrolidin-2-one	13	6	InChI=1S/C4H7NO/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)	InChIKey=HNJBEVLQSNELDL-UHFFFAOYSA-N	245	Exp	23	Exp	Y	(DNP 2017)	4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-85.587	-84.836	-46.256	-6.21	34.703	76.136	117.84	159.671	201.528	243.345	285.081	326.706	368.203	409.575
O=C1CCNC1	1837	85.106	C4H7NO	pyrrolidin-3-one	13	6	InChI=1S/C4H7NO/c6-4-1-2-5-3-4/h5H,1-3H2	InChIKey=QGKLPGKXAVVPOJ-UHFFFAOYSA-N	166.24	Pred	16.74	Pred	N		4	7	0	0	0	0	0	0	0	1	1	0	0	0	0	-37.682	-36.954	0.522	39.501	79.38	119.784	160.471	201.281	242.123	282.931	323.65	364.262	404.751	445.103
[N-]=[N+]=NCCC	1838	85.11	C3H7N3	1-azidopropane	13	6	InChI=1S/C3H7N3/c1-2-3-5-6-4/h2-3H2,1H3	InChIKey=TVPPZASKIXGUJQ-UHFFFAOYSA-N	351.29	Pred	128.3	Pred	N		3	7	0	0	0	0	0	0	0	3	0	0	0	0	0	360.589	361.415	403.65	447.192	491.481	536.178	581.053	625.971	670.834	715.596	760.201	804.641	848.903	892.973
NC(C#N)CN	1839	85.11	C3H7N3	2,3-diaminopropanenitrile	13	6	InChI=1S/C3H7N3/c4-1-3(6)2-5/h3H,1,4,6H2	InChIKey=AHHLOPQSUMHMJL-UHFFFAOYSA-N	200.02	Pred	24.39	Pred	N		3	7	0	0	0	0	0	0	0	3	0	0	0	0	0	256.249	257.093	300.239	344.631	389.742	435.243	480.924	526.643	572.322	617.896	663.323	708.596	753.686	798.597
NC1=CCNN1	1840	85.11	C3H7N3	2,5-dihydro-1H-pyrazol-3-amine	13	6	InChI=1S/C3H7N3/c4-3-1-2-5-6-3/h1,5-6H,2,4H2	InChIKey=CWZRXXJJOCTIJA-UHFFFAOYSA-N	197.09	Pred	44.1	Pred	N		3	7	0	0	0	0	0	0	0	3	0	0	0	0	0	298.15	299.043	344.825	392.093	440.21	488.798	537.608	586.489	635.339	684.095	732.715	781.175	829.465	877.569
[N-]=[N+]=NC(C)C	1841	85.11	C3H7N3	2-azidopropane	13	6	InChI=1S/C3H7N3/c1-3(2)5-6-4/h3H,1-2H3	InChIKey=OZLTWYYNOLDSIP-UHFFFAOYSA-N	344.23	Pred	122.01	Pred	N		3	7	0	0	0	0	0	0	0	3	0	0	0	0	0	354.439	355.283	398.452	442.858	487.959	533.429	579.054	624.697	670.283	715.75	761.059	806.189	851.145	895.904
NNCCC#N	1842	85.11	C3H7N3	3-hydrazineylpropanenitrile	13	6	InChI=1S/C3H7N3/c4-2-1-3-6-5/h6H,1,3,5H2	InChIKey=VIHRIIARIFUQLC-UHFFFAOYSA-N	196.44	Pred	26.18	Pred	N		3	7	0	0	0	0	0	0	0	3	0	0	0	0	0	295.951	296.787	339.431	383.436	428.24	473.49	518.955	564.488	609.991	655.406	700.681	745.808	790.762	835.537
NC1=NCCN1	1843	85.11	C3H7N3	4,5-dihydro-1H-imidazol-2-amine	13	6	InChI=1S/C3H7N3/c4-3-5-1-2-6-3/h1-2H2,(H3,4,5,6)	InChIKey=DISXFZWKRTZTRI-UHFFFAOYSA-N	284.3	Pred	73.92	Pred	N		3	7	0	0	0	0	0	0	0	3	0	0	0	0	0	223.819	224.713	270.547	317.852	365.989	414.579	463.372	512.222	561.032	609.737	658.293	706.689	754.908	802.937
N#CC(S)=C	1844	85.124	C3H3NS	2-mercaptoacrylonitrile	8	5	InChI=1S/C3H3NS/c1-3(5)2-4/h5H,1H2	InChIKey=CYWMCIMLXUXIDK-UHFFFAOYSA-N	167.4	Pred	-39.89	Pred	N		3	3	0	0	0	0	0	0	0	1	0	0	1	0	0	199.666	199.731	203.342	208.062	213.379	219.081	225.045	232.283	244.536	256.771	268.971	281.142	293.27	305.361
N#C\C=C\S	1845	85.124	C3H3NS	3-mercaptoacrylonitrile	8	5	InChI=1S/C3H3NS/c4-2-1-3-5/h1,3,5H	InChIKey=DGWPLIZUEKSHJU-UHFFFAOYSA-N	181.2	Pred	-30.54	Pred	N		3	3	0	0	0	0	0	0	0	1	0	0	1	0	0	199.743	199.811	203.614	208.587	214.183	220.191	226.48	234.046	246.635	259.221	271.773	284.29	296.776	309.219
S1N=CC=C1	1846	85.124	C3H3NS	isothiazole	8	5	InChI=1S/C3H3NS/c1-2-4-5-3-1/h1-3H	InChIKey=ZLTPDFXIESTBQG-UHFFFAOYSA-N	124.84	Pred	-12.35	Pred	N		3	3	0	0	0	0	0	0	0	1	0	0	1	0	0	191.429	191.54	197.79	205.511	214.029	223.047	232.404	243.073	258.788	274.502	290.2	305.867	321.504	337.117
S=C=NC=C	1847	85.124	C3H3NS	isothiocyanatoethene	8	5	InChI=1S/C3H3NS/c1-2-4-3-5/h2H,1H2	InChIKey=VJCLZQUHGQSTMZ-UHFFFAOYSA-N	112.75	Pred	-52.04	Pred	N		3	3	0	0	0	0	0	0	0	1	0	0	1	0	0	221.621	221.681	225.074	229.652	234.88	240.536	246.48	253.724	265.994	278.264	290.508	302.725	314.918	327.068
S1C=NC=C1	1848	85.124	C3H3NS	thiazole	8	5	InChI=1S/C3H3NS/c1-2-5-3-4-1/h1-3H	InChIKey=FZWLAAWBMGSTSO-UHFFFAOYSA-N	118	Exp	-12.35	Pred	Y	(Swiegers and Pretorius 2005, Wishart et al. 2013, de Lacy Costello et al. 2014)	3	3	0	0	0	0	0	0	0	1	0	0	1	0	0	184.95	185.058	191.232	198.846	207.238	216.115	225.323	235.83	251.37	266.91	282.426	297.914	313.368	328.782
N#CSC=C	1849	85.124	C3H3NS	thiocyanatoethene	8	5	InChI=1S/C3H3NS/c1-2-5-3-4/h2H,1H2	InChIKey=BXHCLJWJMGLSGM-UHFFFAOYSA-N	160.37	Pred	-35.99	Pred	N		3	3	0	0	0	0	0	0	0	1	0	0	1	0	0	218.483	218.547	222.332	227.281	232.86	238.842	245.11	252.658	265.235	277.802	290.348	302.858	315.34	327.786
NCC1(CC1)C	1850	85.15	C5H11N	(1-methylcyclopropyl)methanamine	17	6	InChI=1S/C5H11N/c1-5(4-6)2-3-5/h2-4,6H2,1H3	InChIKey=NIJMHZCHTZXLJX-UHFFFAOYSA-N	103.22	Pred	-27.67	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	147.757	148.748	199.719	252.678	306.839	361.694	416.93	472.328	527.754	583.112	638.331	693.377	748.237	802.888
NCC1C(C)C1	1851	85.15	C5H11N	(2-methylcyclopropyl)methanamine	17	6	InChI=1S/C5H11N/c1-4-2-5(4)3-6/h4-5H,2-3,6H2,1H3	InChIKey=BRWRRWXQMCPPRZ-UHFFFAOYSA-N	108.88	Pred	-40.09	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	155.545	156.525	206.816	259.136	312.687	366.961	421.622	476.468	531.344	586.156	640.841	695.358	749.695	803.814
NC(C1CC1)C	1852	85.15	C5H11N	1-cyclopropylethan-1-amine	17	6	InChI=1S/C5H11N/c1-4(6)5-2-3-5/h4-5H,2-3,6H2,1H3	InChIKey=IXCXVGWKYIDNOS-UHFFFAOYSA-N	101.42	Pred	-47.65	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	152.742	153.729	204.555	257.399	311.458	366.23	421.374	476.695	532.048	587.329	642.473	697.449	752.24	806.825
CNCC1CC1	1853	85.15	C5H11N	1-cyclopropyl-N-methylmethanamine	17	6	InChI=1S/C5H11N/c1-6-4-5-2-3-5/h5-6H,2-4H2,1H3	InChIKey=BFPMCZWKUSUMKE-UHFFFAOYSA-N	97.11	Pred	-56.7	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	170.738	171.717	221.99	274.376	328.039	382.461	437.285	492.303	547.358	602.353	657.22	711.923	766.443	820.754
NC1(CC)CC1	1854	85.15	C5H11N	1-ethylcyclopropan-1-amine	17	6	InChI=1S/C5H11N/c1-2-5(6)3-4-5/h2-4,6H2,1H3	InChIKey=RTHXBEOKSSCNNT-UHFFFAOYSA-N	103.22	Pred	-27.67	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	149.572	150.548	200.758	252.923	306.26	360.278	414.654	469.187	523.74	578.218	632.554	686.718	740.691	794.451
NC1(CCC1)C	1855	85.15	C5H11N	1-methylcyclobutan-1-amine	17	6	InChI=1S/C5H11N/c1-5(6)3-2-4-5/h2-4,6H2,1H3	InChIKey=ZAXBVBGWLMVNJN-UHFFFAOYSA-N	105.41	Pred	-28.79	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	116.435	117.453	169.821	224.224	279.833	336.156	392.846	449.704	506.587	563.394	620.061	676.559	732.867	788.967
CN1CCCC1	1856	85.15	C5H11N	1-methylpyrrolidine	17	6	InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3	InChIKey=AVFZOVWCLRSYKC-UHFFFAOYSA-N	81	Exp	-49.97	Pred	Y	(DNP 2017)	5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	114.237	115.258	168.019	223.073	279.517	336.786	394.504	452.443	510.44	568.386	626.219	683.892	741.381	798.673
CC1C(C)(C)N1	1857	85.15	C5H11N	2,2,3-trimethylaziridine	17	6	InChI=1S/C5H11N/c1-4-5(2,3)6-4/h4,6H,1-3H3	InChIKey=AMDSLFHCCDFCGU-UHFFFAOYSA-N	95.32	Pred	-21.21	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	158.468	159.453	210.104	262.686	316.433	370.858	425.638	480.566	535.501	590.362	645.074	699.61	753.946	808.077
CC1(C)NCC1	1858	85.15	C5H11N	2,2-dimethylazetidine	17	6	InChI=1S/C5H11N/c1-5(2)3-4-6-5/h6H,3-4H2,1-2H3	InChIKey=KTHMOBNDGBTCLB-UHFFFAOYSA-N	104.49	Pred	-18.18	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	135.931	136.944	189.029	243.187	298.575	354.679	411.165	467.817	524.491	581.091	637.552	693.845	749.945	805.829
NC1C(C)(C)C1	1859	85.15	C5H11N	2,2-dimethylcyclopropan-1-amine	17	6	InChI=1S/C5H11N/c1-5(2)3-4(5)6/h4H,3,6H2,1-2H3	InChIKey=IVYCMLREPMLLEO-UHFFFAOYSA-N	96.26	Pred	-31.82	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	145.571	146.563	197.555	250.444	304.472	359.166	414.208	469.405	524.616	579.745	634.731	689.538	744.159	798.566
CC1NCC1C	1860	85.15	C5H11N	2,3-dimethylazetidine	17	6	InChI=1S/C5H11N/c1-4-3-6-5(4)2/h4-6H,3H2,1-2H3	InChIKey=BMVHDBKYVGUEIX-UHFFFAOYSA-N	110.13	Pred	-30.6	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	137.204	138.214	190.181	244.278	299.653	355.78	412.31	469.022	525.769	582.456	639.009	695.398	751.599	807.587
CC1CC(C)N1	1861	85.15	C5H11N	2,4-dimethylazetidine	17	6	InChI=1S/C5H11N/c1-4-3-5(2)6-4/h4-6H,3H2,1-2H3	InChIKey=YPIDADKMTAZBST-UHFFFAOYSA-N	110.13	Pred	-30.6	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	136.97	137.984	190.184	244.509	300.098	356.424	413.148	470.057	526.993	583.86	640.597	697.168	753.541	809.715
NCCC1CC1	1862	85.15	C5H11N	2-cyclopropylethan-1-amine	17	6	InChI=1S/C5H11N/c6-4-3-5-1-2-5/h5H,1-4,6H2	InChIKey=ZOGZOXRETBBBJI-UHFFFAOYSA-N	115.71	Pred	-35.97	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	156.492	157.464	207.514	259.654	313.055	367.2	421.754	476.492	531.27	585.992	640.588	695.017	749.265	803.306
CC1(CC)CN1	1863	85.15	C5H11N	2-ethyl-2-methylaziridine	17	6	InChI=1S/C5H11N/c1-3-5(2)4-6-5/h6H,3-4H2,1-2H3	InChIKey=DULZVFFGUXLRSB-UHFFFAOYSA-N	102.29	Pred	-17.06	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	167.342	168.316	218.341	270.374	323.611	377.553	431.864	486.341	540.838	595.262	649.546	703.651	757.565	811.269
CC1C(CC)N1	1864	85.15	C5H11N	2-ethyl-3-methylaziridine	17	6	InChI=1S/C5H11N/c1-3-5-4(2)6-5/h4-6H,3H2,1-2H3	InChIKey=FVIWGIYGBZLZSG-UHFFFAOYSA-N	107.96	Pred	-29.47	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	162.803	163.776	213.778	265.847	319.16	373.208	427.642	482.259	536.905	591.487	645.931	700.213	754.302	808.183
CCC1NCC1	1865	85.15	C5H11N	2-ethylazetidine	17	6	InChI=1S/C5H11N/c1-2-5-3-4-6-5/h5-6H,2-4H2,1H3	InChIKey=NZZNMDNKJVUJAL-UHFFFAOYSA-N	116.95	Pred	-26.49	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	142.536	143.542	195.363	249.392	304.749	360.886	417.442	474.199	530.997	587.741	644.362	700.816	757.083	813.151
NC1C(CC)C1	1866	85.15	C5H11N	2-ethylcyclopropan-1-amine	17	6	InChI=1S/C5H11N/c1-2-4-3-5(4)6/h4-5H,2-3,6H2,1H3	InChIKey=GAZWKJNMLLGPKV-UHFFFAOYSA-N	108.88	Pred	-40.09	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	151.212	152.196	202.77	255.363	309.17	363.694	418.598	473.682	528.799	583.85	638.763	693.519	748.081	802.433
NCC(C=C)C	1867	85.15	C5H11N	2-methylbut-3-en-1-amine	17	6	InChI=1S/C5H11N/c1-3-5(2)4-6/h3,5H,1,4,6H2,2H3	InChIKey=KNDRWHMOJREVPO-UHFFFAOYSA-N	95.53	Pred	-59.22	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	135.557	136.519	185.992	237.386	289.962	343.249	396.91	450.746	504.618	558.423	612.103	665.612	718.937	772.057
NC(C)(C=C)C	1868	85.15	C5H11N	2-methylbut-3-en-2-amine	17	6	InChI=1S/C5H11N/c1-4-5(2,3)6/h4H,1,6H2,2-3H3	InChIKey=RBRPAKDHMRWACJ-UHFFFAOYSA-N	85.87	Pred	-53.33	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	127.548	128.526	178.585	230.443	283.377	336.949	390.847	444.888	498.93	552.889	606.706	660.345	713.79	767.025
NC1CCC1C	1869	85.15	C5H11N	2-methylcyclobutan-1-amine	17	6	InChI=1S/C5H11N/c1-4-2-3-5(4)6/h4-5H,2-3,6H2,1H3	InChIKey=YYMQZXMSPLVJJN-UHFFFAOYSA-N	111.05	Pred	-41.21	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	118.498	119.513	171.78	226.143	281.762	338.12	394.876	451.814	508.79	565.702	622.483	679.101	735.534	791.766
CC1NCCC1	1870	85.15	C5H11N	2-methylpyrrolidine	17	6	InChI=1S/C5H11N/c1-5-3-2-4-6-5/h5-6H,2-4H2,1H3	InChIKey=RGHPCLZJAFCTIK-UHFFFAOYSA-N	119.09	Pred	-27.62	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	87.583	88.606	141.227	196.134	252.417	309.522	367.073	424.843	482.671	540.457	598.119	655.635	712.96	770.091
CCCC1CN1	1871	85.15	C5H11N	2-propylaziridine	17	6	InChI=1S/C5H11N/c1-2-3-5-4-6-5/h5-6H,2-4H2,1H3	InChIKey=HEUSUILDTYLSGB-UHFFFAOYSA-N	114.8	Pred	-25.35	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	169.129	170.098	219.842	271.718	324.878	378.803	433.132	487.656	542.217	596.718	651.091	705.305	759.323	813.143
CC1(C)CNC1	1872	85.15	C5H11N	3,3-dimethylazetidine	17	6	InChI=1S/C5H11N/c1-5(2)3-6-4-5/h6H,3-4H2,1-2H3	InChIKey=RLVVIGIYIMDCAU-UHFFFAOYSA-N	104.49	Pred	-18.18	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	140.458	141.466	193.284	247.191	302.341	358.222	414.494	470.938	527.411	583.812	640.081	696.175	752.077	807.768
CCC1CNC1	1873	85.15	C5H11N	3-ethylazetidine	17	6	InChI=1S/C5H11N/c1-2-5-3-6-4-5/h5-6H,2-4H2,1H3	InChIKey=YEJFTVJRCUPIOV-UHFFFAOYSA-N	116.95	Pred	-26.49	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	147.676	148.683	200.605	254.742	310.217	366.479	423.168	480.059	536.998	593.878	650.637	707.241	763.653	819.856
NC1CC(C)C1	1874	85.15	C5H11N	3-methylcyclobutan-1-amine	17	6	InChI=1S/C5H11N/c1-4-2-5(6)3-4/h4-5H,2-3,6H2,1H3	InChIKey=GNHDRVDLNQEOPA-UHFFFAOYSA-N	111.05	Pred	-41.21	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	118.469	119.483	171.724	226.065	281.664	338.001	394.737	451.654	508.605	565.498	622.258	678.857	735.263	791.466
CC1CNCC1	1875	85.15	C5H11N	3-methylpyrrolidine	17	6	InChI=1S/C5H11N/c1-5-2-3-6-4-5/h5-6H,2-4H2,1H3	InChIKey=KYINPWAJIVTFBW-UHFFFAOYSA-N	119.09	Pred	-27.62	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	92.462	93.488	146.177	201.159	257.528	314.721	372.365	430.23	488.16	546.04	603.809	661.423	718.857	776.083
NCC1CCC1	1876	85.15	C5H11N	cyclobutylmethanamine	17	6	InChI=1S/C5H11N/c6-4-5-2-1-3-5/h5H,1-4,6H2	InChIKey=LQNHRNOPWKZUSN-UHFFFAOYSA-N	117.85	Pred	-37.11	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	132.687	133.696	185.571	239.632	295.004	351.155	407.727	464.501	521.317	578.086	634.728	691.215	747.515	803.614
NC1CCCC1	1877	85.15	C5H11N	cyclopentanamine	17	6	InChI=1S/C5H11N/c6-5-3-1-2-4-5/h5H,1-4,6H2	InChIKey=NISGSNTVMOOSJQ-UHFFFAOYSA-N	108	Exp	-82.7	Exp	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	95.415	96.424	148.471	202.781	258.456	314.95	371.891	429.054	486.275	543.458	600.521	657.432	714.167	770.704
CNC1(CC1)C	1878	85.15	C5H11N	N,1-dimethylcyclopropan-1-amine	17	6	InChI=1S/C5H11N/c1-5(6-2)3-4-5/h6H,3-4H2,1-2H3	InChIKey=KYTQSTIMXRWCDS-UHFFFAOYSA-N	84.25	Pred	-48.51	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	165.121	166.114	217.149	270.167	324.371	379.266	434.522	489.94	545.376	600.734	655.944	710.989	765.839	820.471
C=C(C)CNC	1879	85.15	C5H11N	N,2-dimethylprop-2-en-1-amine	17	6	InChI=1S/C5H11N/c1-5(2)4-6-3/h6H,1,4H2,2-3H3	InChIKey=NOBVTKCADZWKHR-UHFFFAOYSA-N	84.5	Pred	-77.22	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	131.418	132.341	179.895	229.42	280.148	331.587	383.414	435.42	487.454	539.426	591.26	642.936	694.422	745.696
CN(C1CC1)C	1880	85.15	C5H11N	N,N-dimethylcyclopropanamine	17	6	InChI=1S/C5H11N/c1-6(2)5-3-4-5/h5H,3-4H2,1-2H3	InChIKey=DYVUNUQDYHPXSU-UHFFFAOYSA-N	75.09	Pred	-73.23	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	185.365	186.36	237.732	291.143	345.78	401.134	456.866	512.764	568.684	624.53	680.238	735.778	791.122	846.25
CN(CC=C)C	1881	85.15	C5H11N	N,N-dimethylprop-2-en-1-amine	17	6	InChI=1S/C5H11N/c1-4-5-6(2)3/h4H,1,5H2,2-3H3	InChIKey=GBCKRQRXNXQQPW-UHFFFAOYSA-N	68.95	Pred	-84.87	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	162.873	163.843	213.729	265.584	318.631	372.395	426.532	480.846	535.186	589.458	643.594	697.561	751.338	804.906
CCNC1CC1	1882	85.15	C5H11N	N-ethylcyclopropanamine	17	6	InChI=1S/C5H11N/c1-2-6-5-3-4-5/h5-6H,2-4H2,1H3	InChIKey=ULEZWUGQDAQWPT-UHFFFAOYSA-N	97.11	Pred	-56.7	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	162.761	163.731	213.869	266.099	319.586	373.816	428.44	483.248	538.092	592.87	647.52	701.999	756.298	810.386
CCNCC=C	1883	85.15	C5H11N	N-ethylprop-2-en-1-amine	17	6	InChI=1S/C5H11N/c1-3-5-6-4-2/h3,6H,1,4-5H2,2H3	InChIKey=PUUULGNNRPBVBA-UHFFFAOYSA-N	91.18	Pred	-68.29	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	147.648	148.605	197.833	249.087	301.578	354.812	408.444	462.266	516.134	569.942	623.621	677.136	730.469	783.605
CNCCC=C	1884	85.15	C5H11N	N-methylbut-3-en-1-amine	17	6	InChI=1S/C5H11N/c1-3-4-5-6-2/h3,6H,1,4-5H2,2H3	InChIKey=QKWULNOMHKBBLA-UHFFFAOYSA-N	91.18	Pred	-68.29	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	147.029	147.977	196.803	247.654	299.748	352.586	405.833	459.269	512.745	566.168	619.464	672.602	725.55	778.302
CNC(C=C)C	1885	85.15	C5H11N	N-methylbut-3-en-2-amine	17	6	InChI=1S/C5H11N/c1-4-5(2)6-3/h4-6H,1H2,2-3H3	InChIKey=PMGNVDPARHYFIN-UHFFFAOYSA-N	76.33	Pred	-80.12	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	148.929	149.903	199.889	251.819	304.93	358.741	412.932	467.292	521.679	575.994	630.179	684.196	738.024	791.641
CNC1CCC1	1886	85.15	C5H11N	N-methylcyclobutanamine	17	6	InChI=1S/C5H11N/c1-6-5-3-2-4-5/h5-6H,2-4H2,1H3	InChIKey=JSIGUUUNVYUWQT-UHFFFAOYSA-N	99.32	Pred	-57.82	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	135.804	136.807	188.36	242.109	297.174	353.01	409.271	465.727	522.23	578.676	634.998	691.15	747.124	802.895
NC(C=C)CC	1887	85.15	C5H11N	pent-1-en-3-amine	17	6	InChI=1S/C5H11N/c1-3-5(6)4-2/h3,5H,1,4,6H2,2H3	InChIKey=QQNANNQWXIBBTR-UHFFFAOYSA-N	95.53	Pred	-59.22	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	130.679	131.653	181.726	233.732	286.915	340.799	395.061	449.498	503.969	558.372	612.644	666.758	720.676	774.398
NCC/C=C/C	1888	85.15	C5H11N	pent-3-en-1-amine	17	6	InChI=1S/C5H11N/c1-2-3-4-5-6/h2-3H,4-6H2,1H3	InChIKey=VWJYDONMXDIHNY-UHFFFAOYSA-N	118.93	Pred	-46.54	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	112.622	113.525	159.969	208.374	257.99	308.335	359.068	409.987	460.953	511.863	562.64	613.259	663.696	713.927
NC(/C=C/C)C	1889	85.15	C5H11N	pent-3-en-2-amine	17	6	InChI=1S/C5H11N/c1-3-4-5(2)6/h3-5H,6H2,1-2H3	InChIKey=RJGNESAPBYJKKF-UHFFFAOYSA-N	104.72	Pred	-58.19	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	110.246	111.197	159.901	210.493	262.237	314.674	367.484	420.459	473.468	526.407	579.208	631.848	684.305	736.548
NCCCC=C	1890	85.15	C5H11N	pent-4-en-1-amine	17	6	InChI=1S/C5H11N/c1-2-3-4-5-6/h2H,1,3-6H2	InChIKey=UVBBCQLPTZEDHT-UHFFFAOYSA-N	109.95	Pred	-47.51	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	133.246	134.185	182.689	233.193	284.925	337.395	390.266	443.327	496.434	549.485	602.405	655.175	707.758	760.144
NC(CC=C)C	1891	85.15	C5H11N	pent-4-en-2-amine	17	6	InChI=1S/C5H11N/c1-3-4-5(2)6/h3,5H,1,4,6H2,2H3	InChIKey=BPIDLOWRIYHHBQ-UHFFFAOYSA-N	95.53	Pred	-59.22	Pred	N		5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	125.022	125.998	175.926	227.78	280.807	334.529	388.626	442.894	497.195	551.425	605.526	659.458	713.207	766.748
C1CCCCN1	1892	85.15	C5H11N	piperidine	17	6	InChI=1S/C5H11N/c1-2-4-6-5-3-1/h6H,1-5H2	InChIKey=NQRYJNQNLNOLGT-UHFFFAOYSA-N	106	Exp	-7	Exp	Y	(Fox and Wallace. 1997, Irwin et al. 2012, DNP 2017)	5	11	0	0	0	0	0	0	0	1	0	0	0	0	0	102.332	103.341	155.427	209.904	265.835	322.632	379.911	437.436	495.036	552.605	610.064	667.373	724.505	781.446
OB(CC)CC	1896	85.941	C4H11BO	diethyl(hydroxy)borane	17	6	InChI=1S/C4H11BO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3	InChIKey=ADEAZBLSUNLCQN-UHFFFAOYSA-N	129.77	Pred	-63.38	Pred	N		4	11	0	1	0	0	0	0	0	0	1	0	0	0	0	-318.09	-317.162	-269.802	-220.688	-170.518	-119.739	-68.645	-17.419	33.807	84.942	135.94	186.771	237.405	287.844
OC(F)(F)(F)	1897	86.0132	CHF3O	trifluoromethanol	6	5	InChI=1S/CHF3O/c2-1(3,4)5/h5H	InChIKey=WZCZNEGTXVXAAS-UHFFFAOYSA-N	-0.87	Pred	-110.64	Pred	N		1	1	0	0	0	0	3	0	0	0	1	0	0	0	0	-853.152	-852.779	-833.947	-814.929	-795.817	-776.679	-757.548	-738.454	-719.394	-700.389	-681.446	-662.553	-643.718	-624.94
O=PCC#C	1898	86.0298	C3H3OP	oxo(prop-2-yn-1-yl)phosphane	8	5	InChI=1S/C3H3OP/c1-2-3-5-4/h1H,3H2	InChIKey=YNMIRJFMFIBMBL-UHFFFAOYSA-N	116.86	Pred	-40.84	Pred	N		3	3	0	0	0	0	0	0	0	0	1	1	0	0	0	-28.974	-28.903	-24.951	-20.711	-16.454	-12.311	-8.353	-4.639	-1.19	1.983	5.946	13.762	21.518	28.799
C1=NPC=N1	1899	86.0338	C2H3N2P	2H-1,4,2-diazaphosphole	8	5	InChI=1S/C2H3N2P/c1-3-2-5-4-1/h1-2,5H	InChIKey=KFUCADOYNAEFEA-UHFFFAOYSA-N	114.47	Pred	-14.71	Pred	N		2	3	0	0	0	0	0	0	0	2	0	1	0	0	0	243.82	244.137	260.691	278.084	295.938	314.048	332.293	350.602	368.931	387.258	406.64	430.111	453.77	477.19
C(F)#C(C#CF)	1900	86.0408	C4F2	1,4-difluorobuta-1,3-diyne	6	6	InChI=1S/C4F2/c5-3-1-2-4-6	InChIKey=XOQUBARPWKCNSI-UHFFFAOYSA-N	62.55	Pred	-1.04	Pred	N		4	0	0	0	0	0	2	0	0	0	0	0	0	0	0	188.007	187.896	182.006	175.809	169.469	163.085	156.711	150.373	144.088	137.852	131.672	125.535	119.454	113.42
O=C1OC=CO1	1901	86.046	C3H2O3	1,3-dioxol-2-one	8	6	InChI=1S/C3H2O3/c4-3-5-1-2-6-3/h1-2H	InChIKey=VAYTZRYEBVHVLE-UHFFFAOYSA-N	288.75	Pred	13.87	Pred	N		3	2	0	0	0	0	0	0	0	0	3	0	0	0	0	-370.114	-369.788	-353.165	-336.082	-318.76	-301.303	-283.78	-266.241	-248.699	-231.178	-213.692	-196.242	-178.828	-161.46
O=C1C(/O)=C1/O	1902	86.046	C3H2O3	2,3-dihydroxycycloprop-2-en-1-one	8	6	InChI=1S/C3H2O3/c4-1-2(5)3(1)6/h4-5H	InChIKey=SPXGBDTUWODGLI-UHFFFAOYSA-N	263.97	Pred	56.4	Pred	N		3	2	0	0	0	0	0	0	0	0	3	0	0	0	0	-156.896	-156.621	-142.931	-129.131	-115.275	-101.403	-87.53	-73.68	-59.862	-46.077	-32.339	-18.645	-5	8.597
O=CC(=O)C=O	1903	86.046	C3H2O3	2-oxomalonaldehyde	8	6	InChI=1S/C3H2O3/c4-1-3(6)2-5/h1-2H	InChIKey=ICQNCHSXWNQIHC-UHFFFAOYSA-N	165.1	Pred	-16.46	Pred	N		3	2	0	0	0	0	0	0	0	0	3	0	0	0	0	-326.513	-326.243	-312.611	-298.733	-284.718	-270.625	-256.494	-242.366	-228.246	-214.157	-200.113	-186.104	-172.142	-158.224
O=C1OC(=O)C1	1904	86.046	C3H2O3	oxetane-2,4-dione	8	6	InChI=1S/C3H2O3/c4-2-1-3(5)6-2/h1H2	InChIKey=KKHUSADXXDNRPW-UHFFFAOYSA-N	129.07	Pred	-63.8	Pred	N		3	2	0	0	0	0	0	0	0	0	3	0	0	0	0	-378.774	-378.467	-362.69	-346.582	-330.301	-313.931	-297.521	-281.104	-264.705	-248.331	-231.998	-215.708	-199.461	-183.255
OC1=NN=CO1	1905	86.05	C2H2N2O2	1,3,4-oxadiazol-2-ol	8	6	InChI=1S/C2H2N2O2/c5-2-4-3-1-6-2/h1H,(H,4,5)	InChIKey=WTSXVIMLKCKWIW-UHFFFAOYSA-N	200.3	Pred	36.76	Pred	N		2	2	0	0	0	0	0	0	0	2	2	0	0	0	0	-23.728	-23.254	0.783	25.305	50.046	74.862	99.674	124.432	149.116	173.711	198.2	222.596	246.895	271.093
O=C1/N=N\NN1	1906	86.054	CH2N4O	1,2-dihydro-5H-tetrazol-5-one	8	6	InChI=1S/CH2N4O/c6-1-2-4-5-3-1/h(H2,2,3,4,5,6)	InChIKey=JXBKZAYVMSNKHA-UHFFFAOYSA-N	303	Pred	102.46	Pred	N		1	2	0	0	0	0	0	0	0	4	1	0	0	0	0	286.083	286.704	318.211	350.317	382.684	415.117	447.514	479.822	512.002	544.053	575.947	607.705	639.307	670.778
ON1N=NN=C1	1907	86.054	CH2N4O	1H-tetrazol-1-ol	8	6	InChI=1S/CH2N4O/c6-5-1-2-3-4-5/h1,6H	InChIKey=BSNCOPOPGMQUNL-UHFFFAOYSA-N	182.7	Pred	48.24	Pred	N		1	2	0	0	0	0	0	0	0	4	1	0	0	0	0	406.356	406.972	438.369	470.373	502.626	534.951	567.236	599.419	631.477	663.398	695.165	726.787	758.26	789.588
ON1N=CN=N1	1908	86.054	CH2N4O	2H-tetrazol-2-ol	8	6	InChI=1S/CH2N4O/c6-5-3-1-2-4-5/h1,6H	InChIKey=XVNKJDGEOJZCEL-UHFFFAOYSA-N	182.7	Pred	48.24	Pred	N		1	2	0	0	0	0	0	0	0	4	1	0	0	0	0	419.375	419.992	451.432	483.471	515.769	548.132	580.455	612.682	644.781	676.745	708.551	740.213	771.731	803.104
FC(C1=CO1)=C	1909	86.0654	C4H3FO	2-(1-fluorovinyl)oxirene	9	6	InChI=1S/C4H3FO/c1-3(5)4-2-6-4/h2H,1H2	InChIKey=ACHZIBMLLWZKHO-UHFFFAOYSA-N	59.54	Pred	-85.16	Pred	N		4	3	0	0	0	0	1	0	0	0	1	0	0	0	0	93.412	93.614	103.998	114.741	125.719	136.854	148.081	159.363	170.673	181.995	193.301	204.59	215.863	227.1
FC=CC1=CO1	1910	86.0654	C4H3FO	2-(2-fluorovinyl)oxirene	9	6	InChI=1S/C4H3FO/c5-2-1-4-3-6-4/h1-3H	InChIKey=LGTBANAPXYBOAN-UHFFFAOYSA-N	76.06	Pred	-75.01	Pred	N		4	3	0	0	0	0	1	0	0	0	1	0	0	0	0	91.879	92.085	102.652	113.616	124.837	136.238	147.753	159.327	170.939	182.566	194.181	205.79	217.375	228.938
FC#CC1CO1	1911	86.0654	C4H3FO	2-(fluoroethynyl)oxirane	9	6	InChI=1S/C4H3FO/c5-2-1-4-3-6-4/h4H,3H2	InChIKey=PMWDUPBTDHIAEG-UHFFFAOYSA-N	78.08	Pred	-27.6	Pred	N		4	3	0	0	0	0	1	0	0	0	1	0	0	0	0	92.955	93.165	103.988	115.28	126.88	138.686	150.63	162.65	174.732	186.837	198.939	211.042	223.129	235.199
FC1(C#C)CO1	1912	86.0654	C4H3FO	2-ethynyl-2-fluorooxirane	9	6	InChI=1S/C4H3FO/c1-2-4(5)3-6-4/h1H,3H2	InChIKey=XJIQWMLIQDZCBJ-UHFFFAOYSA-N	55.33	Pred	-51.85	Pred	N		4	3	0	0	0	0	1	0	0	0	1	0	0	0	0	33.705	33.928	45.385	57.287	69.461	81.82	94.284	106.813	119.385	131.969	144.545	157.108	169.66	182.181
FC1C(C#C)O1	1913	86.0654	C4H3FO	2-ethynyl-3-fluorooxirane	9	6	InChI=1S/C4H3FO/c1-2-3-4(5)6-3/h1,3-4H	InChIKey=CYQPTNRFCYCEIP-UHFFFAOYSA-N	61.41	Pred	-64.15	Pred	N		4	3	0	0	0	0	1	0	0	0	1	0	0	0	0	35.966	36.187	47.641	59.575	71.799	84.222	96.769	109.383	122.042	134.715	147.387	160.049	172.693	185.316
FC(O1)=C1C=C	1914	86.0654	C4H3FO	2-fluoro-3-vinyloxirene	9	6	InChI=1S/C4H3FO/c1-2-3-4(5)6-3/h2H,1H2	InChIKey=DRDFFYRGGBECHY-UHFFFAOYSA-N	64.29	Pred	-70.53	Pred	N		4	3	0	0	0	0	1	0	0	0	1	0	0	0	0	27.043	27.236	36.955	47.022	57.317	67.761	78.302	88.89	99.505	110.123	120.727	131.308	141.865	152.393
FC1CC2=C1O2	1915	86.0654	C4H3FO	2-fluoro-5-oxabicyclo[2.1.0]pent-1(4)-ene	9	6	InChI=1S/C4H3FO/c5-2-1-3-4(2)6-3/h2H,1H2	InChIKey=MALAHCOBZUXHBE-UHFFFAOYSA-N	68.16	Pred	-57.79	Pred	N		4	3	0	0	0	0	1	0	0	0	1	0	0	0	0	178.118	178.333	189.514	201.15	213.055	225.12	237.282	249.49	261.708	273.927	286.122	298.292	310.431	322.532
C(=O)C(F)(C#C)	1916	86.0654	C4H3FO	2-fluorobut-3-ynal	9	6	InChI=1S/C4H3FO/c1-2-4(5)3-6/h1,3-4H	InChIKey=SMANBXAERDIBKO-UHFFFAOYSA-N	81.02	Pred	-65.06	Pred	N		4	3	0	0	0	0	1	0	0	0	1	0	0	0	0	-54.365	-54.168	-43.904	-33.238	-22.306	-11.189	0.04	11.345	22.691	34.048	45.409	56.762	68.097	79.409
C(=O)C#C(CF)	1917	86.0654	C4H3FO	4-fluorobut-2-ynal	9	6	InChI=1S/C4H3FO/c5-3-1-2-4-6/h4H,3H2	InChIKey=YMWQMBOLAVQAFX-UHFFFAOYSA-N	104.73	Pred	-21.07	Pred	N		4	3	0	0	0	0	1	0	0	0	1	0	0	0	0	-49.523	-49.324	-39.126	-28.451	-17.446	-6.212	5.17	16.65	28.193	39.768	51.35	62.93	74.502	86.06
C(=O)C(C#CF)	1918	86.0654	C4H3FO	4-fluorobut-3-ynal	9	6	InChI=1S/C4H3FO/c5-3-1-2-4-6/h4H,2H2	InChIKey=AVRNSYUHCUGANA-UHFFFAOYSA-N	104.73	Pred	-21.07	Pred	N		4	3	0	0	0	0	1	0	0	0	1	0	0	0	0	-32.103	-31.907	-21.783	-11.266	-0.476	10.512	21.628	32.82	44.073	55.345	66.624	77.895	89.159	100.4
CP1C=CC1	1919	86.0738	C4H7P	1-methyl-1,2-dihydrophosphete	12	5	InChI=1S/C4H7P/c1-5-3-2-4-5/h2-3H,4H2,1H3	InChIKey=QSGMFALYFJWMJH-UHFFFAOYSA-N	79.14	Pred	-84.6	Pred	N		4	7	0	0	0	0	0	0	0	0	0	1	0	0	0	208.08	208.496	230.341	253.551	277.589	302.146	327.016	352.072	377.225	402.413	428.662	459.018	489.554	519.817
C=CP1CC1	1920	86.0738	C4H7P	1-vinylphosphirane	12	5	InChI=1S/C4H7P/c1-2-5-3-4-5/h2H,1,3-4H2	InChIKey=QVLNKOXVWAOWRR-UHFFFAOYSA-N	71.72	Pred	-86.27	Pred	N		4	7	0	0	0	0	0	0	0	0	0	1	0	0	0	230.938	231.359	253.289	276.557	300.63	325.218	350.118	375.202	400.386	425.608	451.894	482.286	512.856	543.164
P1C=CCC1	1921	86.0738	C4H7P	2,3-dihydro-1H-phosphole	12	5	InChI=1S/C4H7P/c1-2-4-5-3-1/h1,3,5H,2,4H2	InChIKey=BESIKFZDYUEIPV-UHFFFAOYSA-N	80.42	Pred	-85.3	Pred	N		4	7	0	0	0	0	0	0	0	0	0	1	0	0	0	117.669	118.108	141.158	165.769	191.323	217.469	243.981	270.708	297.552	324.447	352.41	384.49	416.75	448.744
C#CCCP	1922	86.0738	C4H7P	but-3-yn-1-ylphosphane	12	5	InChI=1S/C4H7P/c1-2-3-4-5/h1H,3-5H2	InChIKey=ACCPWJCVBSFRAA-UHFFFAOYSA-N	93.35	Pred	-59.57	Pred	N		4	7	0	0	0	0	0	0	0	0	0	1	0	0	0	241.229	241.607	261.469	282.646	304.631	327.125	349.939	372.936	396.031	419.159	443.352	471.645	500.121	528.327
CC(P)C#C	1923	86.0738	C4H7P	but-3-yn-2-ylphosphane	12	5	InChI=1S/C4H7P/c1-3-4(2)5/h1,4H,5H2,2H3	InChIKey=XJQVJDWOHYCPGO-UHFFFAOYSA-N	78.55	Pred	-71.39	Pred	N		4	7	0	0	0	0	0	0	0	0	0	1	0	0	0	237.344	237.726	257.772	279.045	301.076	323.583	346.387	369.356	392.41	415.494	439.64	467.876	496.286	524.43
C(=C)=C(P)C	1924	86.0738	C4H7P	buta-2,3-dien-2-ylphosphane	12	5	InChI=1S/C4H7P/c1-3-4(2)5/h1,5H2,2H3	InChIKey=FJMSLUMCPHPSBT-UHFFFAOYSA-N	68.12	Pred	-106.07	Pred	N		4	7	0	0	0	0	0	0	0	0	0	1	0	0	0	158.703	159.064	178.171	198.497	219.578	241.134	262.985	285.005	307.113	329.247	352.436	379.727	407.185	434.373
PC1CC=C1	1925	86.0738	C4H7P	cyclobut-2-en-1-ylphosphane	12	5	InChI=1S/C4H7P/c5-4-2-1-3-4/h1-2,4H,3,5H2	InChIKey=MLAWJMGFZKSWNQ-UHFFFAOYSA-N	94.37	Pred	-75.17	Pred	N		4	7	0	0	0	0	0	0	0	0	0	1	0	0	0	220.895	221.309	242.984	266.112	290.113	314.655	339.521	364.569	389.717	414.889	441.124	471.459	501.96	532.193
C=CPC=C	1926	86.0738	C4H7P	divinylphosphane	12	5	InChI=1S/C4H7P/c1-3-5-4-2/h3-5H,1-2H2	InChIKey=LVFABXZBYIFPAB-UHFFFAOYSA-N	59.51	Pred	-102.88	Pred	N		4	7	0	0	0	0	0	0	0	0	0	1	0	0	0	168.316	168.694	188.645	209.854	231.845	254.339	277.134	300.117	323.195	346.308	370.483	398.766	427.224	455.418
CCPC#C	1927	86.0738	C4H7P	ethyl(ethynyl)phosphane	12	5	InChI=1S/C4H7P/c1-3-5-4-2/h1,5H,4H2,2H3	InChIKey=KQCFZYDIWAPXKT-UHFFFAOYSA-N	72.16	Pred	-73.94	Pred	N		4	7	0	0	0	0	0	0	0	0	0	1	0	0	0	219.883	220.246	239.325	259.629	280.688	302.229	324.064	346.075	368.181	390.31	413.512	440.811	468.29	495.501
CP(C)C#C	1928	86.0738	C4H7P	ethynyldimethylphosphane	12	5	InChI=1S/C4H7P/c1-4-5(2)3/h1H,2-3H3	InChIKey=AAZQUDYEQHIYSZ-UHFFFAOYSA-N	73.16	Pred	-74.33	Pred	N		4	7	0	0	0	0	0	0	0	0	0	1	0	0	0	206.824	207.157	224.621	243.186	262.427	282.1	302.042	322.133	342.299	362.49	383.743	409.086	434.602	459.859
CC#CPC	1929	86.0738	C4H7P	methyl(prop-1-yn-1-yl)phosphane	12	5	InChI=1S/C4H7P/c1-3-4-5-2/h5H,1-2H3	InChIKey=JTQWYIRMXKGXEJ-UHFFFAOYSA-N	81.44	Pred	-41.66	Pred	N		4	7	0	0	0	0	0	0	0	0	0	1	0	0	0	175.689	176.048	194.781	214.697	235.342	256.46	277.867	299.445	321.111	342.805	365.567	392.423	419.457	446.222
CPCC#C	1930	86.0738	C4H7P	methyl(prop-2-yn-1-yl)phosphane	12	5	InChI=1S/C4H7P/c1-3-4-5-2/h1,5H,4H2,2H3	InChIKey=SAYIMLSDKACOJJ-UHFFFAOYSA-N	72.16	Pred	-73.94	Pred	N		4	7	0	0	0	0	0	0	0	0	0	1	0	0	0	225.415	225.777	244.767	264.985	285.941	307.37	329.086	350.97	372.934	394.928	417.978	445.132	472.453	499.51
OCOCC#C	1931	86.09	C4H6O2	(prop-2-yn-1-yloxy)methanol	12	6	InChI=1S/C4H6O2/c1-2-3-6-4-5/h1,5H,3-4H2	InChIKey=XYELFNLHNQUQIA-UHFFFAOYSA-N	145.69	Pred	-18.45	Pred	N		4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-62.483	-61.935	-33.919	-4.99	24.478	54.248	84.18	114.176	144.159	174.103	203.951	233.714	263.366	292.906
O=C(C)C1OC1	1932	86.09	C4H6O2	1-(oxiran-2-yl)ethan-1-one	12	6	InChI=1S/C4H6O2/c1-3(5)4-2-6-4/h4H,2H2,1H3	InChIKey=YBWJKTAELMMCHQ-UHFFFAOYSA-N	105.6	Pred	-47.94	Pred	N		4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-164.21	-163.645	-134.704	-104.718	-74.114	-43.151	-12.004	19.222	50.446	81.63	112.734	143.733	174.631	205.413
OC(OC)C#C	1933	86.09	C4H6O2	1-methoxyprop-2-yn-1-ol	12	6	InChI=1S/C4H6O2/c1-3-4(5)6-2/h1,4-5H,2H3	InChIKey=KUIDKPNCJASHSE-UHFFFAOYSA-N	124.71	Pred	-32.07	Pred	N		4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-54.19	-53.655	-26.335	1.816	30.454	59.372	88.431	117.53	146.622	175.648	204.597	233.436	262.176	290.795
[C@H]1(C2OC2)OC1	1934	86.09	C4H6O2	2,2'-bioxirane	12	6	InChI=1S/C4H6O2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2	InChIKey=ZFIVKAOQEXOYFY-UHFFFAOYSA-N	144	Exp	3	Exp	N		4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-17.421	-16.838	13.273	44.558	76.524	108.885	141.453	174.109	206.773	239.398	271.948	304.4	336.75	368.98
O1CCOC=C1	1935	86.09	C4H6O2	2,3-dihydro-1,4-dioxine	12	6	InChI=1S/C4H6O2/c1-2-6-4-3-5-1/h1-2H,3-4H2	InChIKey=HIZVCIIORGCREW-UHFFFAOYSA-N	94.1	Exp	-62.31	Pred	N		4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-190.565	-189.933	-157.556	-123.904	-89.502	-54.656	-19.568	15.633	50.866	86.07	121.212	156.266	191.229	226.073
C12OC1COC2	1936	86.09	C4H6O2	3,6-dioxabicyclo[3.1.0]hexane	12	6	InChI=1S/C4H6O2/c1-3-4(6-3)2-5-1/h3-4H,1-2H2	InChIKey=AIUTZIYTEUMXGG-UHFFFAOYSA-N	93.26	Pred	-54.25	Pred	N		4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-107.387	-106.765	-74.751	-41.422	-7.33	27.205	61.973	96.843	131.739	166.604	201.389	236.086	270.683	305.172
OC(C1)CC1=O	1937	86.09	C4H6O2	3-hydroxycyclobutan-1-one	12	6	InChI=1S/C4H6O2/c5-3-1-4(6)2-3/h3,5H,1-2H2	InChIKey=VYZHGWJPDGIYDR-UHFFFAOYSA-N	175.3	Pred	-3.08	Pred	N		4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-248.627	-248.032	-217.709	-186.341	-154.374	-122.067	-89.584	-57.039	-24.497	7.996	40.401	72.711	104.915	136.991
O=C1OCC1C	1938	86.09	C4H6O2	3-methyloxetan-2-one	12	6	InChI=1S/C4H6O2/c1-3-2-6-4(3)5/h3H,2H2,1H3	InChIKey=NYBXFCLDEATPCM-UHFFFAOYSA-N	168.88	Pred	-44.79	Pred	N		4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-230.971	-230.376	-199.785	-168.074	-135.699	-102.936	-69.972	-36.914	-3.846	29.179	62.134	94.994	127.753	160.395
O=C(C)CC=O	1939	86.09	C4H6O2	3-oxobutanal	12	6	InChI=1S/C4H6O2/c1-4(6)2-3-5/h3H,2H2,1H3	InChIKey=PKQIDSVLSKFZQC-UHFFFAOYSA-N	131.13	Pred	-41.74	Pred	N		4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-286.992	-286.445	-258.46	-229.483	-199.916	-169.997	-139.893	-109.711	-79.52	-49.376	-19.315	10.654	40.519	70.269
O=C/C=C/CO	1940	86.09	C4H6O2	4-hydroxybut-2-enal	12	6	InChI=1S/C4H6O2/c5-3-1-2-4-6/h1-3,6H,4H2	InChIKey=FXCMZPXXCRHRNK-UHFFFAOYSA-N	177.06	Pred	-25.43	Pred	Y	(DNP 2017)	4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-218.187	-217.635	-189.406	-160.223	-130.453	-100.341	-70.04	-39.66	-9.275	21.071	51.341	81.518	111.591	141.55
CC1CC(O1)=O	1941	86.09	C4H6O2	4-methyloxetan-2-one	12	6	InChI=1S/C4H6O2/c1-3-2-4(5)6-3/h3H,2H2,1H3	InChIKey=GSCLMSFRWBPUSK-UHFFFAOYSA-N	168.88	Pred	-44.79	Pred	N		4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-245.829	-245.237	-214.776	-183.215	-151.005	-118.42	-85.641	-52.78	-19.901	12.924	45.673	78.335	110.885	143.325
O=COCC=C	1942	86.09	C4H6O2	allyl formate	12	6	InChI=1S/C4H6O2/c1-2-3-6-4-5/h2,4H,1,3H2	InChIKey=ZHHZHHSFKCANOC-UHFFFAOYSA-N	83.6	Exp	-74.65	Pred	N		4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-242.841	-242.299	-214.327	-185.329	-155.715	-125.734	-95.556	-65.298	-35.026	-4.797	25.358	55.424	85.387	115.24
CC(C(C)=O)=O	1943	86.09	C4H6O2	biacetyl	12	6	InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3	InChIKey=QSJXEFYPDANLFS-UHFFFAOYSA-N	88	Exp	-1.2	Exp	Y	(Cha and Cadwallader 1995, Feng et al. 2007, Irwin et al. 2012)	4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-247.116	-246.582	-219.324	-191.157	-162.442	-133.408	-104.205	-74.939	-45.672	-16.462	12.673	41.699	70.624	99.433
OC(=O)C=C(C)	1945	86.09	C4H6O2	but-2-enoic acid	12	6	InChI=1S/C4H6O2/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)	InChIKey=LDHQCZJRKDOVOX-UHFFFAOYSA-N	184.7	Exp	72	Exp	Y	(Irwin et al. 2012, DNP 2017)	4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-286.588	-286.086	-260.289	-233.564	-206.277	-178.656	-150.86	-122.997	-95.122	-67.301	-39.55	-11.901	15.649	43.083
OCC#CCO	1946	86.09	C4H6O2	but-2-yne-1,4-diol	12	6	InChI=1S/C4H6O2/c5-3-1-2-4-6/h5-6H,3-4H2	InChIKey=DLDJFQGPPSQZKI-UHFFFAOYSA-N	238	Exp	50	Exp	N		4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-77.591	-77.074	-50.507	-23.106	4.79	32.986	61.332	89.742	118.149	146.498	174.774	202.96	231.032	258.995
OC(=O)C(C=C)	1947	86.09	C4H6O2	but-3-enoic acid	12	6	InChI=1S/C4H6O2/c1-2-3-4(5)6/h2H,1,3H2,(H,5,6)	InChIKey=PVEOYINWKBTPIZ-UHFFFAOYSA-N	169	Exp	-35	Exp	Y	(Irwin et al. 2012)	4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-292.454	-292.028	-270.081	-247.171	-223.691	-199.872	-175.878	-151.806	-127.735	-103.707	-79.76	-55.904	-32.156	-8.515
OCC(O)(C#C)	1948	86.09	C4H6O2	but-3-yne-1,2-diol	12	6	InChI=1S/C4H6O2/c1-2-4(6)3-5/h1,4-6H,3H2	InChIKey=GJMTYVRMTSLDDV-UHFFFAOYSA-N	183.85	Pred	4.49	Pred	N		4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-75.602	-75.055	-47.145	-18.411	10.795	40.269	69.884	99.542	129.184	158.762	188.264	217.659	246.949	276.117
OC(=O)C(C1)(C1)	1949	86.09	C4H6O2	cyclopropanecarboxylic acid	12	6	InChI=1S/C4H6O2/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)	InChIKey=YMGUBTXCNDTFJI-UHFFFAOYSA-N	183	Exp	18.5	Exp	N		4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-240.247	-239.665	-209.867	-179.033	-147.598	-115.823	-83.865	-51.838	-19.814	12.168	44.064	75.865	107.562	139.141
O=C1CCCO1	1950	86.09	C4H6O2	dihydrofuran-2(3H)-one	12	6	InChI=1S/C4H6O2/c5-4-2-1-3-6-4/h1-3H2	InChIKey=YEJRWHAVMIAJKC-UHFFFAOYSA-N	204	Exp	-43.3	Exp	Y	(Diaz et al. 2002, Boustie et al. 2005)	4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-302.49	-301.861	-269.684	-236.212	-201.965	-167.263	-132.304	-97.227	-62.108	-27.015	8.023	42.974	77.832	112.584
O=C1CCOC1	1951	86.09	C4H6O2	dihydrofuran-3(2H)-one	12	6	InChI=1S/C4H6O2/c5-4-1-2-6-3-4/h1-3H2	InChIKey=JLPJFSCQKHRSQR-UHFFFAOYSA-N	136.71	Pred	-31.11	Pred	Y	(Wishart et al. 2013)	4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-273.336	-272.746	-242.359	-210.723	-178.351	-145.55	-112.513	-79.364	-46.194	-13.056	20.022	53.003	85.889	118.664
OC(=O)C(C)=C	1952	86.09	C4H6O2	methacrylic acid	12	6	InChI=1S/C4H6O2/c1-3(2)4(5)6/h1H2,2H3,(H,5,6)	InChIKey=CERQOIWHTDAKMF-UHFFFAOYSA-N	163	Exp	16	Exp	Y	(Irwin et al. 2012, DNP 2017)	4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-290.363	-289.828	-262.555	-234.398	-205.725	-176.74	-147.6	-118.404	-89.209	-60.074	-31.022	-2.067	26.781	55.515
COC(C=C)=O	1953	86.09	C4H6O2	methyl acrylate	12	6	InChI=1S/C4H6O2/c1-3-4(5)6-2/h3H,1H2,2H3	InChIKey=BAPJBEWLBFYGME-UHFFFAOYSA-N	80.7	Exp	-76.5	Exp	Y	(Gu et al. 2013)	4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-257.91	-257.408	-231.502	-204.597	-177.094	-149.229	-121.174	-93.03	-64.881	-36.764	-8.725	19.229	47.07	74.807
O=CC1COC1	1954	86.09	C4H6O2	oxetane-3-carbaldehyde	12	6	InChI=1S/C4H6O2/c5-1-4-2-6-3-4/h1,4H,2-3H2	InChIKey=FYCBRGMZDWYEHI-UHFFFAOYSA-N	121.43	Pred	-49.04	Pred	N		4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-154.842	-154.245	-123.586	-91.723	-59.148	-26.16	7.048	40.355	73.683	106.977	140.189	173.318	206.337	239.253
O=CCCC=O	1955	86.09	C4H6O2	succinaldehyde	12	6	InChI=1S/C4H6O2/c5-3-1-2-4-6/h3-4H,1-2H2	InChIKey=PCSMJKASWLYICJ-UHFFFAOYSA-N	144.26	Pred	-41.88	Pred	N		4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-257.273	-256.708	-227.566	-197.339	-166.451	-135.165	-103.668	-72.074	-40.464	-8.887	22.622	54.042	85.356	116.561
C=COC(C)=O	1956	86.09	C4H6O2	vinyl acetate	12	6	InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3	InChIKey=XTXRWKRVRITETP-UHFFFAOYSA-N	72.8	Exp	-93.2	Exp	Y	(Burdock 1997, de Lacy Costello et al. 2014)	4	6	0	0	0	0	0	0	0	0	2	0	0	0	0	-226.271	-225.69	-195.971	-165.287	-134.026	-102.424	-70.645	-38.793	-6.937	24.874	56.605	88.244	119.781	151.197
O=C1CCN1N	1957	86.094	C3H6N2O	1-aminoazetidin-2-one	12	6	InChI=1S/C3H6N2O/c4-5-2-1-3(5)6/h1-2,4H2	InChIKey=JTFLUJJESVAQGM-UHFFFAOYSA-N	212.88	Pred	35.91	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	95.66	96.416	134.925	174.624	215.002	255.74	296.638	337.58	378.49	419.303	459.988	500.538	540.929	581.164
C1CN(C1)N=O	1958	86.094	C3H6N2O	1-nitrosoazetidine	12	6	InChI=1S/C3H6N2O/c6-4-5-2-1-3-5/h1-3H2	InChIKey=SNKTZBNDUVWOAZ-UHFFFAOYSA-N	187.35	Pred	-13.34	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	209.669	210.443	250.068	290.981	332.611	374.63	416.827	459.062	501.266	543.376	585.359	627.204	668.891	710.424
NC(NC=C)=O	1959	86.094	C3H6N2O	1-vinylurea	12	6	InChI=1S/C3H6N2O/c1-2-5-3(4)6/h2H,1H2,(H3,4,5,6)	InChIKey=FAFWKDXOUWXCDP-UHFFFAOYSA-N	196.38	Pred	21.69	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	-54.572	-53.826	-15.863	23.097	62.618	102.44	142.404	182.389	222.332	262.185	301.909	341.489	380.926	420.208
C1C=CNN1O	1960	86.094	C3H6N2O	2,5-dihydro-1H-pyrazol-1-ol	12	6	InChI=1S/C3H6N2O/c6-5-3-1-2-4-5/h1-2,4,6H,3H2	InChIKey=MCHCJRSWDODVOE-UHFFFAOYSA-N	260.82	Pred	63.86	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	185.225	186.001	225.814	266.869	308.601	350.699	392.961	435.249	477.498	519.659	561.678	603.563	645.291	686.863
NC(C#N)CO	1961	86.094	C3H6N2O	2-amino-3-hydroxypropanenitrile	12	6	InChI=1S/C3H6N2O/c4-1-3(5)2-6/h3,6H,2,5H2	InChIKey=BOYRGCUYTXBPQH-UHFFFAOYSA-N	221.25	Pred	30	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	20.759	21.484	58.422	96.353	134.847	173.637	212.557	251.493	290.377	329.165	367.824	406.337	444.697	482.903
O=C(C(=C)N)N	1962	86.094	C3H6N2O	2-aminoacrylamide	12	6	InChI=1S/C3H6N2O/c1-2(4)3(5)6/h1,4H2,(H2,5,6)	InChIKey=IUMRWGYGZHKZKF-UHFFFAOYSA-N	241.57	Pred	58.81	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	-42.298	-41.569	-4.331	33.827	72.502	111.447	150.499	189.566	228.578	267.492	306.268	344.902	383.388	421.712
CC1CN1N=O	1963	86.094	C3H6N2O	2-methyl-1-nitrosoaziridine	12	6	InChI=1S/C3H6N2O/c1-3-2-5(3)4-6/h3H,2H2,1H3	InChIKey=QHWOWVOMYXLTCH-UHFFFAOYSA-N	179.47	Pred	-16	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	275.236	275.972	313.626	352.398	391.789	431.503	471.352	511.215	551.02	590.722	630.287	669.698	708.953	748.037
N#CCCON	1964	86.094	C3H6N2O	3-(aminooxy)propanenitrile	12	6	InChI=1S/C3H6N2O/c4-2-1-3-6-5/h1,3,5H2	InChIKey=QKVLDIHLMXWIAF-UHFFFAOYSA-N	179.46	Pred	6.01	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	131.432	132.125	167.503	204.052	241.295	278.924	316.745	354.639	392.512	430.315	468.01	505.579	543.004	580.285
N\C=C\C(N)=O	1965	86.094	C3H6N2O	3-aminoacrylamide	12	6	InChI=1S/C3H6N2O/c4-2-1-3(5)6/h1-2H,4H2,(H2,5,6)	InChIKey=QHAKAGPSCONBON-UHFFFAOYSA-N	253.13	Pred	66.53	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	-68.809	-68.076	-30.788	7.467	46.278	85.396	124.651	163.93	203.172	242.323	281.347	320.24	358.985	397.574
C1[C@@H](C(=O)N1)N	1966	86.094	C3H6N2O	3-aminoazetidin-2-one	12	6	InChI=1S/C3H6N2O/c4-2-1-5-3(2)6/h2H,1,4H2,(H,5,6)	InChIKey=GCBWDZYSLVSRRI-UHFFFAOYSA-N	258.76	Pred	74.04	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	34.329	35.092	74.128	114.3	155.107	196.249	237.545	278.872	320.149	361.339	402.398	443.312	484.083	524.688
OC/1CN\N=C\1	1967	86.094	C3H6N2O	4,5-dihydro-1H-pyrazol-4-ol	12	6	InChI=1S/C3H6N2O/c6-3-1-4-5-2-3/h1,3,5-6H,2H2	InChIKey=YROQKTAPCUBDER-UHFFFAOYSA-N	243.35	Pred	52.11	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	65.002	65.783	105.786	147.052	189.017	231.349	273.85	316.385	358.873	401.271	443.539	485.662	527.635	569.44
NC1=NCCO1	1968	86.094	C3H6N2O	4,5-dihydrooxazol-2-amine	12	6	InChI=1S/C3H6N2O/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)	InChIKey=YAXGBZDYGZBRBQ-UHFFFAOYSA-N	148.27	Pred	16.56	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	6.579	7.354	46.935	87.721	129.181	171.004	212.989	255.009	296.988	338.877	380.635	422.248	463.716	505.017
C\1=N\NCCO/1	1969	86.094	C3H6N2O	5,6-dihydro-4H-1,3,4-oxadiazine	12	6	InChI=1S/C3H6N2O/c1-2-6-3-5-4-1/h3-4H,1-2H2	InChIKey=XFAXZUVCSIKZEJ-UHFFFAOYSA-N	210.36	Pred	28.09	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	69.415	70.205	110.628	152.436	195.033	238.067	281.305	324.606	367.893	411.097	454.182	497.133	539.94	582.583
C=CC(=O)NN	1970	86.094	C3H6N2O	acrylohydrazide	12	6	InChI=1S/C3H6N2O/c1-2-3(6)5-4/h2H,1,4H2,(H,5,6)	InChIKey=KJASTBCNGFYKSR-UHFFFAOYSA-N	240.88	Pred	56.65	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	61.379	62.114	99.557	138.04	177.133	216.572	256.169	295.806	335.415	374.935	414.336	453.607	492.729	531.693
NC(N1CC1)=O	1971	86.094	C3H6N2O	aziridine-1-carboxamide	12	6	InChI=1S/C3H6N2O/c4-3(6)5-1-2-5/h1-2H2,(H2,4,6)	InChIKey=FFBZKUHRIXKOSY-UHFFFAOYSA-N	203.36	Pred	27.52	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	38.175	38.902	76.152	114.529	153.531	192.856	232.325	271.822	311.269	350.616	389.829	428.896	467.809	506.565
O=C(N)C1NC1	1972	86.094	C3H6N2O	aziridine-2-carboxamide	12	6	InChI=1S/C3H6N2O/c4-3(6)2-1-5-2/h2,5H,1H2,(H2,4,6)	InChIKey=LZRVAAYXGFWSDY-UHFFFAOYSA-N	250.05	Pred	76.38	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	53.061	53.793	91.227	129.809	169.035	208.607	248.332	288.083	327.801	367.421	406.917	446.273	485.472	524.517
O=C1NCCN1	1973	86.094	C3H6N2O	imidazolidin-2-one	12	6	InChI=1S/C3H6N2O/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)	InChIKey=YAMHXTCMCPHKLN-UHFFFAOYSA-N	216.01	Pred	131	Exp	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	-65.195	-64.417	-24.571	16.57	58.446	100.726	143.202	185.731	228.243	270.67	312.979	355.151	397.182	439.056
O=C1NCNC1	1974	86.094	C3H6N2O	imidazolidin-4-one	12	6	InChI=1S/C3H6N2O/c6-3-1-4-2-5-3/h4H,1-2H2,(H,5,6)	InChIKey=GVONPBONFIJAHJ-UHFFFAOYSA-N	264.55	Pred	82.19	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	-38.665	-37.887	2.005	43.23	85.222	127.63	170.245	212.924	255.583	298.166	340.635	382.966	425.157	467.19
N#CNCCO	1975	86.094	C3H6N2O	N-(2-hydroxyethyl)cyanamide	12	6	InChI=1S/C3H6N2O/c4-3-5-1-2-6/h5-6H,1-2H2	InChIKey=KJHZCUIPLQNSBB-UHFFFAOYSA-N	217.85	Pred	21.21	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	33.922	34.632	70.956	108.315	146.263	184.524	222.916	261.322	299.687	337.954	376.08	414.065	451.903	489.568
C=CNCN=O	1976	86.094	C3H6N2O	N-(nitrosomethyl)ethenamine	12	6	InChI=1S/C3H6N2O/c1-2-4-3-5-6/h2,4H,1,3H2	InChIKey=OJOSIGWOPDEPAG-UHFFFAOYSA-N	75.62	Pred	-28.41	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	239.579	240.316	277.813	316.389	355.573	395.087	434.742	474.425	514.065	553.609	593.024	632.291	671.406	710.365
CN(C)N=C=O	1977	86.094	C3H6N2O	N-isocyanato-N-methylmethanamine	12	6	InChI=1S/C3H6N2O/c1-5(2)4-3-6/h1-2H3	InChIKey=BZUGPSRPNPHCRH-UHFFFAOYSA-N	91.48	Pred	-41.2	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	72.637	73.354	109.905	147.483	185.644	224.12	262.73	301.359	339.94	378.413	416.762	454.958	492.998	530.878
CC(=O)NN=C	1978	86.094	C3H6N2O	N'-methyleneacetohydrazide	12	6	InChI=1S/C3H6N2O/c1-3(6)5-4-2/h2H2,1H3,(H,5,6)	InChIKey=CUQQXXHZLBBJGV-UHFFFAOYSA-N	212.68	Pred	28.66	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	35.256	35.982	73.086	111.216	149.924	188.941	228.085	267.247	306.358	345.369	384.244	422.973	461.541	499.951
CN(C=C)N=O	1979	86.094	C3H6N2O	N-methyl-N-vinylnitrous amide	12	6	InChI=1S/C3H6N2O/c1-3-5(2)4-6/h3H,1H2,2H3	InChIKey=AWZVYNHQGTZJIH-UHFFFAOYSA-N	48	Exp	-28.54	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	192.345	193.084	230.758	269.5	308.857	348.541	388.364	428.211	468.015	507.719	547.294	586.717	625.99	665.098
O=C1NNCC1	1980	86.094	C3H6N2O	pyrazolidin-3-one	12	6	InChI=1S/C3H6N2O/c6-3-1-2-4-5-3/h4H,1-2H2,(H,5,6)	InChIKey=NDGRWYRVNANFNB-UHFFFAOYSA-N	264.55	Pred	82.19	Pred	N		3	6	0	0	0	0	0	0	0	2	1	0	0	0	0	11.364	12.144	52.053	93.31	135.346	177.805	220.476	263.215	305.933	348.581	391.113	433.513	475.773	517.873
N(N)=CC=NN	1982	86.098	C2H6N4	1,2-dihydrazineylideneethane	12	6	InChI=1S/C2H6N4/c3-5-1-2-6-4/h1-2H,3-4H2	InChIKey=YEIYMELXENLJSN-UHFFFAOYSA-N	168.82	Pred	-7.25	Pred	N		2	6	0	0	0	0	0	0	0	4	0	0	0	0	0	404.309	405.211	451.103	498.043	545.553	593.339	641.217	689.064	736.81	784.402	831.814	879.036	926.051	972.862
N\1=C\N(N)CN/1	1983	86.098	C2H6N4	1,5-dihydro-4H-1,2,4-triazol-4-amine	12	6	InChI=1S/C2H6N4/c3-6-1-4-5-2-6/h1,5H,2-3H2	InChIKey=VFCMBMAAENUIEG-UHFFFAOYSA-N	237.75	Pred	65.63	Pred	N		2	6	0	0	0	0	0	0	0	4	0	0	0	0	0	408.12	409.05	456.688	505.721	555.512	605.686	655.998	706.322	756.557	806.657	856.582	906.319	955.857	1005.186
N\1=C(/N)NNC/1	1984	86.098	C2H6N4	2,5-dihydro-1H-1,2,4-triazol-3-amine	12	6	InChI=1S/C2H6N4/c3-2-4-1-5-6-2/h5H,1H2,(H3,3,4,6)	InChIKey=VQJDILJYEKKVFA-UHFFFAOYSA-N	308.32	Pred	107.88	Pred	N		2	6	0	0	0	0	0	0	0	4	0	0	0	0	0	341.833	342.776	390.726	440.043	490.097	540.524	591.099	641.668	692.159	742.51	792.691	842.682	892.475	942.064
[N-]=[N+]=NCCN	1985	86.098	C2H6N4	2-azidoethan-1-amine	12	6	InChI=1S/C2H6N4/c3-1-2-5-6-4/h1-3H2	InChIKey=CSTIZSQKHUSKHU-UHFFFAOYSA-N	370.46	Pred	151.65	Pred	N		2	6	0	0	0	0	0	0	0	4	0	0	0	0	0	429.209	430.104	475.61	522.277	569.573	617.18	664.89	712.582	760.178	807.636	854.909	901.996	948.884	995.567
N\1=C\NN(N/1)C	1986	86.098	C2H6N4	2-methyl-2,3-dihydro-1H-tetrazole	12	6	InChI=1S/C2H6N4/c1-6-4-2-3-5-6/h2,5H,1H3,(H,3,4)	InChIKey=LHTBOIKFVYOHJY-UHFFFAOYSA-N	287.65	Pred	92.92	Pred	N		2	6	0	0	0	0	0	0	0	4	0	0	0	0	0	440.709	441.641	489.315	538.385	588.206	638.392	688.714	739.026	789.244	839.324	889.209	938.91	988.399	1037.68
C(=N)N=C(N)N	1987	86.098	C2H6N4	N-(diaminomethylene)formimidamide	12	6	InChI=1S/C2H6N4/c3-1-6-2(4)5/h1H,(H5,3,4,5,6)	InChIKey=RFHNXMHKSKFOBX-UHFFFAOYSA-N	200.85	Pred	26.38	Pred	N		2	6	0	0	0	0	0	0	0	4	0	0	0	0	0	282.103	283.003	328.7	375.397	422.619	470.083	517.616	565.097	612.461	659.67	706.688	753.506	800.119	846.524
C(=N)(C(=N)N)N	1988	86.098	C2H6N4	oxalimidamide	12	6	InChI=1S/C2H6N4/c3-1(4)2(5)6/h(H3,3,4)(H3,5,6)	InChIKey=RDJGIQPSSNMJPF-UHFFFAOYSA-N	230.7	Pred	51.59	Pred	N		2	6	0	0	0	0	0	0	0	4	0	0	0	0	0	303.856	304.76	350.757	397.701	445.123	492.756	540.426	588.038	635.516	682.829	729.942	776.853	823.552	870.041
C1=CSC1=O	1989	86.108	C3H2OS	2H-thiet-2-one	7	5	InChI=1S/C3H2OS/c4-3-1-2-5-3/h1-2H	InChIKey=WDPCXBANYHXQMB-UHFFFAOYSA-N	148.49	Pred	-5.73	Pred	N		3	2	0	0	0	0	0	0	0	0	1	0	1	0	0	62.198	62.188	62.126	63.164	64.791	66.819	69.123	72.723	81.368	90.035	98.7	107.369	116.029	124.687
C(F)(C)=C(C1)(C1)	1990	86.1094	C5H7F	(1-fluoroethylidene)cyclopropane	13	6	InChI=1S/C5H7F/c1-4(6)5-2-3-5/h2-3H2,1H3	InChIKey=HQZINWVUCNOFEW-UHFFFAOYSA-N	56.81	Pred	-94.19	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-15.53	-15.007	11.971	40.204	69.225	98.737	128.549	158.513	188.56	218.61	248.617	278.574	308.45	338.234
C(C1)(C1)(C(F)=C)	1991	86.1094	C5H7F	(1-fluorovinyl)cyclopropane	13	6	InChI=1S/C5H7F/c1-4(6)5-2-3-5/h5H,1-3H2	InChIKey=BCSXJSQFOLALIC-UHFFFAOYSA-N	43.94	Pred	-106.12	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-23.619	-23.107	3.347	31.077	59.602	88.615	117.919	147.385	176.915	206.448	235.955	265.388	294.753	324.021
C(CF)=C(C1)(C1)	1992	86.1094	C5H7F	(2-fluoroethylidene)cyclopropane	13	6	InChI=1S/C5H7F/c6-4-3-5-1-2-5/h3H,1-2,4H2	InChIKey=OULXVBYTCUDDKN-UHFFFAOYSA-N	63.76	Pred	-85.18	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	15.534	16.043	42.388	70.034	98.493	127.463	156.733	186.176	215.696	245.222	274.714	304.149	333.51	362.779
C(C1)(C1)(C=CF)	1993	86.1094	C5H7F	(2-fluorovinyl)cyclopropane	13	6	InChI=1S/C5H7F/c6-4-3-5-1-2-5/h3-5H,1-2H2	InChIKey=XDXUIILZOHDACY-UHFFFAOYSA-N	60.82	Pred	-95.87	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-7.865	-7.346	19.425	47.501	76.396	105.804	135.513	165.398	195.355	225.323	255.26	285.137	314.946	344.663
C(F)=C(C1)(CC1)	1994	86.1094	C5H7F	(fluoromethylene)cyclobutane	13	6	InChI=1S/C5H7F/c6-4-5-2-1-3-5/h4H,1-3H2	InChIKey=XBRCRWXAUGOEHD-UHFFFAOYSA-N	66.08	Pred	-86.26	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-42.086	-41.55	-13.651	15.642	45.797	76.495	107.507	138.703	169.988	201.284	232.549	263.762	294.894	325.949
FC(C)C1=CC1	1995	86.1094	C5H7F	1-(1-fluoroethyl)cycloprop-1-ene	13	6	InChI=1S/C5H7F/c1-4(6)5-2-3-5/h2,4H,3H2,1H3	InChIKey=ASZDNEDKGPMLIQ-UHFFFAOYSA-N	46.02	Pred	-96.4	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	77.002	77.499	103.179	130.064	157.699	185.804	214.178	242.703	271.284	299.869	328.412	356.883	385.276	413.579
FCCC1=CC1	1996	86.1094	C5H7F	1-(2-fluoroethyl)cycloprop-1-ene	13	6	InChI=1S/C5H7F/c6-4-3-5-1-2-5/h1H,2-4H2	InChIKey=CWHNBFMNBJQLTR-UHFFFAOYSA-N	61.51	Pred	-84.37	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	91.972	92.472	118.37	145.559	173.55	202.046	230.841	259.8	288.833	317.875	346.875	375.825	404.693	433.47
CC(C1)=C1CF	1997	86.1094	C5H7F	1-(fluoromethyl)-2-methylcycloprop-1-ene	13	6	InChI=1S/C5H7F/c1-4-2-5(4)3-6/h2-3H2,1H3	InChIKey=DSVWRVILTNHOJV-UHFFFAOYSA-N	59.33	Pred	-78.75	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	75.24	75.722	100.757	127	154.008	181.507	209.293	237.234	265.244	293.26	321.24	349.157	376.994	404.745
FCC1=CC1C	1998	86.1094	C5H7F	1-(fluoromethyl)-3-methylcycloprop-1-ene	13	6	InChI=1S/C5H7F/c1-4-2-5(4)3-6/h2,4H,3H2,1H3	InChIKey=FZTXWBMEJNWRIV-UHFFFAOYSA-N	54.1	Pred	-88.66	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	87.862	88.363	114.206	141.271	169.106	197.425	226.021	254.779	283.599	312.425	341.206	369.923	398.563	427.109
C(C1)=C(CF)(C1)	1999	86.1094	C5H7F	1-(fluoromethyl)cyclobut-1-ene	13	6	InChI=1S/C5H7F/c6-4-5-2-1-3-5/h2H,1,3-4H2	InChIKey=XEKXCRSHPPQSAM-UHFFFAOYSA-N	63.84	Pred	-85.45	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	13.465	14.005	41.842	71.074	101.178	131.819	162.784	193.924	225.147	256.386	287.585	318.727	349.798	380.781
FC(C1)=C1CC	2000	86.1094	C5H7F	1-ethyl-2-fluorocycloprop-1-ene	13	6	InChI=1S/C5H7F/c1-2-4-3-5(4)6/h2-3H2,1H3	InChIKey=XPKFNMHZOJVRBT-UHFFFAOYSA-N	59.33	Pred	-78.75	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	104.045	104.541	130.233	157.127	184.785	212.925	241.357	269.941	298.602	327.271	355.902	384.476	412.97	441.375
CCC1=CC1F	2001	86.1094	C5H7F	1-ethyl-3-fluorocycloprop-1-ene	13	6	InChI=1S/C5H7F/c1-2-4-3-5(4)6/h3,5H,2H2,1H3	InChIKey=REBOUFZCGVHLBN-UHFFFAOYSA-N	54.1	Pred	-88.66	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	69.486	69.981	95.563	122.363	149.92	177.954	206.264	234.727	263.259	291.784	320.266	348.69	377.028	405.279
C(C)=C(C1)(C1F)	2002	86.1094	C5H7F	1-ethylidene-2-fluorocyclopropane	13	6	InChI=1S/C5H7F/c1-2-4-3-5(4)6/h2,5H,3H2,1H3	InChIKey=WWFBNOJHTJILDN-UHFFFAOYSA-N	56.37	Pred	-89.45	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	5.134	5.644	31.899	59.385	87.643	116.387	145.418	174.605	203.858	233.122	262.34	291.501	320.579	349.575
C(F)(C1)(C1)(C=C)	2003	86.1094	C5H7F	1-fluoro-1-vinylcyclopropane	13	6	InChI=1S/C5H7F/c1-2-5(6)3-4-5/h2H,1,3-4H2	InChIKey=XCUGRPSVQSUSHI-UHFFFAOYSA-N	37.27	Pred	-89.14	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-6.639	-6.11	21.354	50.062	79.543	109.505	139.745	170.142	200.603	231.064	261.488	291.846	322.127	352.318
FC(C1C)=C1C	2004	86.1094	C5H7F	1-fluoro-2,3-dimethylcycloprop-1-ene	13	6	InChI=1S/C5H7F/c1-3-4(2)5(3)6/h3H,1-2H3	InChIKey=XTEAJVDKMWRFQY-UHFFFAOYSA-N	51.89	Pred	-83.04	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	93.194	93.681	118.853	145.145	172.157	199.624	227.361	255.245	283.193	311.139	339.048	366.888	394.652	422.324
C(F)=C(C)(C=C)	2005	86.1094	C5H7F	1-fluoro-2-methylbuta-1,3-diene	13	6	InChI=1S/C5H7F/c1-3-5(2)4-6/h3-4H,1H2,2H3	InChIKey=UUTPZHWGFTZZDC-UHFFFAOYSA-N	47.52	Pred	-116.59	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-47.835	-47.327	-21.152	6.211	34.341	62.956	91.873	120.947	150.098	179.264	208.394	237.465	266.463	295.373
C(F)(C1)=C(C)(C1)	2006	86.1094	C5H7F	1-fluoro-2-methylcyclobut-1-ene	13	6	InChI=1S/C5H7F/c1-4-2-3-5(4)6/h2-3H2,1H3	InChIKey=HFVMDEQEKSQADH-UHFFFAOYSA-N	61.66	Pred	-79.83	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-11.342	-10.807	16.793	45.683	75.38	105.58	136.078	166.741	197.478	228.224	258.937	289.58	320.157	350.638
C=C(C1)(C(F)C1)	2007	86.1094	C5H7F	1-fluoro-2-methylenecyclobutane	13	6	InChI=1S/C5H7F/c1-4-2-3-5(4)6/h5H,1-3H2	InChIKey=BEMOUHWXSBGMCX-UHFFFAOYSA-N	48.88	Pred	-91.74	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-40.809	-40.268	-12.229	17.163	47.395	78.139	109.194	140.418	171.711	203.018	234.289	265.497	296.633	327.683
C(C1)(C1F)(C=C)	2008	86.1094	C5H7F	1-fluoro-2-vinylcyclopropane	13	6	InChI=1S/C5H7F/c1-2-4-3-5(4)6/h2,4-5H,1,3H2	InChIKey=FNTDIFIAKLZSJO-UHFFFAOYSA-N	43.49	Pred	-101.39	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	6.476	7.003	34.206	62.699	91.991	121.787	151.881	182.134	212.467	242.801	273.102	303.344	333.511	363.583
FC1=CC1(C)C	2009	86.1094	C5H7F	1-fluoro-3,3-dimethylcycloprop-1-ene	13	6	InChI=1S/C5H7F/c1-5(2)3-4(5)6/h3H,1-2H3	InChIKey=QFJXTLLZSULRQL-UHFFFAOYSA-N	40.42	Pred	-80.7	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	97.642	98.114	122.372	147.718	173.75	200.213	226.922	253.768	280.658	307.546	334.379	361.147	387.83	414.415
C(C)(C)(C#CF)	2010	86.1094	C5H7F	1-fluoro-3-methylbut-1-yne	13	6	InChI=1S/C5H7F/c1-5(2)3-4-6/h5H,1-2H3	InChIKey=QWPANCPDUBEXKL-UHFFFAOYSA-N	51.68	Pred	-59.42	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	66.857	67.342	92.269	118.27	144.973	172.125	199.552	227.122	254.767	282.417	310.03	337.584	365.068	392.46
C=C(C)(C=CF)	2011	86.1094	C5H7F	1-fluoro-3-methylbuta-1,3-diene	13	6	InChI=1S/C5H7F/c1-5(2)3-4-6/h3-4H,1H2,2H3	InChIKey=OXTGHUHTRXPIKZ-UHFFFAOYSA-N	47.52	Pred	-116.59	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-55.186	-54.687	-28.928	-1.976	25.739	53.946	82.44	111.1	139.84	168.586	197.299	225.954	254.539	283.034
C(C)(C1)(C=C1F)	2012	86.1094	C5H7F	1-fluoro-3-methylcyclobut-1-ene	13	6	InChI=1S/C5H7F/c1-4-2-5(6)3-4/h2,4H,3H2,1H3	InChIKey=DHRXLZKECZAQGU-UHFFFAOYSA-N	56.46	Pred	-89.73	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	3.28	3.813	31.315	60.101	89.688	119.766	150.134	180.666	211.264	241.873	272.436	302.941	333.372	363.707
C=C(C1)(CC1F)	2013	86.1094	C5H7F	1-fluoro-3-methylenecyclobutane	13	6	InChI=1S/C5H7F/c1-4-2-5(6)3-4/h5H,1-3H2	InChIKey=QHNSLXGNBJPVBB-UHFFFAOYSA-N	48.88	Pred	-91.74	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-48.171	-47.628	-19.511	9.959	40.263	71.076	102.194	133.481	164.835	196.203	227.533	258.802	290	321.1
C(C)(C1)(C(F)=C1)	2014	86.1094	C5H7F	1-fluoro-4-methylcyclobut-1-ene	13	6	InChI=1S/C5H7F/c1-4-2-3-5(4)6/h3-4H,2H2,1H3	InChIKey=ZMZKCUPJRPRQHE-UHFFFAOYSA-N	56.46	Pred	-89.73	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	3.659	4.189	31.769	60.638	90.306	120.48	150.946	181.573	212.272	242.972	273.64	304.247	334.771	365.209
FC12CC1CC2	2015	86.1094	C5H7F	1-fluorobicyclo[2.1.0]pentane	13	6	InChI=1S/C5H7F/c6-5-2-1-4(5)3-5/h4H,1-3H2	InChIKey=NOGHLYQQOPKZBP-UHFFFAOYSA-N	41.28	Pred	-76.36	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	35.56	36.127	65.275	95.836	127.252	159.192	191.43	223.831	256.306	288.784	321.225	353.599	385.896	418.098
C(CC1)(C=C1F)	2016	86.1094	C5H7F	1-fluorocyclopent-1-ene	13	6	InChI=1S/C5H7F/c6-5-3-1-2-4-5/h3H,1-2,4H2	InChIKey=IFRIJEKNVVMZBB-UHFFFAOYSA-N	66.16	Pred	-86.54	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-111.445	-110.893	-82.499	-52.643	-21.868	9.484	41.182	73.074	105.067	137.082	169.068	201.01	232.885	264.672
C(C)(CC#CF)	2017	86.1094	C5H7F	1-fluoropent-1-yne	13	6	InChI=1S/C5H7F/c1-2-3-4-5-6/h2-3H2,1H3	InChIKey=IYWZGWHSQYXRDX-UHFFFAOYSA-N	67.06	Pred	-47.43	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	67.143	67.62	92.383	118.318	145.009	172.193	199.672	227.327	255.056	282.808	310.531	338.205	365.806	393.326
C(CF)#C(CC)	2018	86.1094	C5H7F	1-fluoropent-2-yne	13	6	InChI=1S/C5H7F/c1-2-3-4-5-6/h2,5H2,1H3	InChIKey=FXJPQTSMAWPQEA-UHFFFAOYSA-N	67.06	Pred	-47.43	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	25.629	26.102	50.583	76.261	102.712	129.652	156.899	184.311	211.807	239.318	266.8	294.226	321.582	348.855
C(C)=C(C=CF)	2019	86.1094	C5H7F	1-fluoropenta-1,3-diene	13	6	InChI=1S/C5H7F/c1-2-3-4-5-6/h2-5H,1H3	InChIKey=DGSSLUGSBNCKBU-UHFFFAOYSA-N	64.32	Pred	-106.36	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-60.872	-60.377	-34.842	-8.09	19.45	47.498	75.855	104.393	133.013	161.652	190.26	218.815	247.304	275.704
C(C=C)(C=CF)	2020	86.1094	C5H7F	1-fluoropenta-1,4-diene	13	6	InChI=1S/C5H7F/c1-2-3-4-5-6/h2,4-5H,1,3H2	InChIKey=FOYLMZUXYHEHFK-UHFFFAOYSA-N	54.56	Pred	-107.55	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-37.291	-36.797	-11.273	15.489	43.053	71.124	99.505	128.056	156.693	185.347	213.972	242.539	271.038	299.452
FC1C2(C1)CC2	2021	86.1094	C5H7F	1-fluorospiro[2.2]pentane	13	6	InChI=1S/C5H7F/c6-4-3-5(4)1-2-5/h4H,1-3H2	InChIKey=AWFLCBLWDVCXSQ-UHFFFAOYSA-N	41.28	Pred	-76.36	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	47.198	47.746	75.904	105.406	135.726	166.548	197.661	228.933	260.275	291.612	322.915	354.155	385.312	416.376
C=C(CF)(C=C)	2022	86.1094	C5H7F	2-(fluoromethyl)buta-1,3-diene	13	6	InChI=1S/C5H7F/c1-3-5(2)4-6/h3H,1-2,4H2	InChIKey=JXJQGWRHEGGQKQ-UHFFFAOYSA-N	37.53	Pred	-117.84	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-22.22	-21.7	5.26	33.459	62.451	91.947	121.748	151.721	181.774	211.838	241.869	271.844	301.752	331.567
C=C(C)(C(F)=C)	2023	86.1094	C5H7F	2-fluoro-3-methylbuta-1,3-diene	13	6	InChI=1S/C5H7F/c1-4(2)5(3)6/h1,3H2,2H3	InChIKey=YAYWOMCZHXJZEP-UHFFFAOYSA-N	30.33	Pred	-126.93	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-66.002	-65.51	-40.014	-13.376	13.992	41.818	69.913	98.156	126.471	154.783	183.055	211.266	239.397	267.438
FC1CC2CC21	2024	86.1094	C5H7F	2-fluorobicyclo[2.1.0]pentane	13	6	InChI=1S/C5H7F/c6-5-2-3-1-4(3)5/h3-5H,1-2H2	InChIKey=XDACBZHPZDQERK-UHFFFAOYSA-N	47.48	Pred	-88.62	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	193.263	193.803	221.688	250.854	280.784	311.171	341.805	372.571	403.372	434.155	464.875	495.521	526.067	556.515
C(C)=C(C(F)=C)	2025	86.1094	C5H7F	2-fluoropenta-1,3-diene	13	6	InChI=1S/C5H7F/c1-3-4-5(2)6/h3-4H,2H2,1H3	InChIKey=PEURVEFVKWASLR-UHFFFAOYSA-N	47.52	Pred	-116.59	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-73.497	-72.997	-47.211	-20.239	7.498	35.72	64.235	92.916	121.669	150.437	179.164	207.836	236.437	264.95
C(C=C)(C(F)=C)	2026	86.1094	C5H7F	2-fluoropenta-1,4-diene	13	6	InChI=1S/C5H7F/c1-3-4-5(2)6/h3H,1-2,4H2	InChIKey=KAWIQBXTFGLSDJ-UHFFFAOYSA-N	37.53	Pred	-117.84	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-53.014	-52.517	-26.849	0.03	27.67	55.8	84.216	112.796	141.449	170.109	198.734	227.309	255.8	284.203
FC(C)C1C=C1	2027	86.1094	C5H7F	3-(1-fluoroethyl)cycloprop-1-ene	13	6	InChI=1S/C5H7F/c1-4(6)5-2-3-5/h2-5H,1H3	InChIKey=PWKPQVAZWLZGNW-UHFFFAOYSA-N	40.7	Pred	-106.33	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	79.329	79.825	105.375	132.134	159.632	187.593	215.824	244.199	272.624	301.055	329.436	357.747	385.978	414.118
FCCC1C=C1	2028	86.1094	C5H7F	3-(2-fluoroethyl)cycloprop-1-ene	13	6	InChI=1S/C5H7F/c6-4-3-5-1-2-5/h1-2,5H,3-4H2	InChIKey=FZISPSRDIHMNNL-UHFFFAOYSA-N	56.31	Pred	-94.27	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	97.581	98.072	123.527	150.256	177.788	205.818	234.133	262.608	291.157	319.708	348.217	376.673	405.041	433.326
CC1=CC1CF	2029	86.1094	C5H7F	3-(fluoromethyl)-1-methylcycloprop-1-ene	13	6	InChI=1S/C5H7F/c1-4-2-5(4)3-6/h2,5H,3H2,1H3	InChIKey=NMKSKOAGJJQZNV-UHFFFAOYSA-N	54.1	Pred	-88.66	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	81.677	82.173	107.804	134.647	162.251	190.335	218.701	247.216	275.797	304.381	332.918	361.393	389.792	418.091
CC1(CF)C=C1	2030	86.1094	C5H7F	3-(fluoromethyl)-3-methylcycloprop-1-ene	13	6	InChI=1S/C5H7F/c1-5(4-6)2-3-5/h2-3H,4H2,1H3	InChIKey=TWCNVFUSFJLDAE-UHFFFAOYSA-N	42.66	Pred	-86.3	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	92.893	93.394	119.161	146.101	173.767	201.884	230.252	258.769	287.326	315.888	344.391	372.829	401.185	429.442
C(CF)(C1)(C=C1)	2031	86.1094	C5H7F	3-(fluoromethyl)cyclobut-1-ene	13	6	InChI=1S/C5H7F/c6-4-5-2-1-3-5/h1-2,5H,3-4H2	InChIKey=IEJJGQAQNNBXOF-UHFFFAOYSA-N	58.65	Pred	-95.35	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	23.422	23.955	51.472	80.372	110.134	140.427	171.029	201.798	232.652	263.515	294.336	325.103	355.793	386.391
FC1=CC1CC	2032	86.1094	C5H7F	3-ethyl-1-fluorocycloprop-1-ene	13	6	InChI=1S/C5H7F/c1-2-4-3-5(4)6/h3-4H,2H2,1H3	InChIKey=RCEPUKZUUPLUFO-UHFFFAOYSA-N	54.1	Pred	-88.66	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	114.954	115.433	140.19	166.158	192.886	220.09	247.573	275.211	302.921	330.631	358.304	385.912	413.447	440.891
FC1(CC)C=C1	2033	86.1094	C5H7F	3-ethyl-3-fluorocycloprop-1-ene	13	6	InChI=1S/C5H7F/c1-2-5(6)3-4-5/h3-4H,2H2,1H3	InChIKey=ZZRJHGFYLBFBEG-UHFFFAOYSA-N	42.66	Pred	-86.3	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	69.948	70.445	96.195	123.131	150.795	178.917	207.299	235.825	264.4	292.976	321.502	349.959	378.337	406.619
CC(C1F)=C1C	2034	86.1094	C5H7F	3-fluoro-1,2-dimethylcycloprop-1-ene	13	6	InChI=1S/C5H7F/c1-3-4(2)5(3)6/h5H,1-2H3	InChIKey=DOPYADXVKNPQOY-UHFFFAOYSA-N	51.89	Pred	-83.04	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	45.621	46.102	70.964	96.964	123.689	150.872	178.323	205.913	233.569	261.222	288.828	316.37	343.833	371.194
CC1=CC1(C)F	2035	86.1094	C5H7F	3-fluoro-1,3-dimethylcycloprop-1-ene	13	6	InChI=1S/C5H7F/c1-4-3-5(4,2)6/h3H,1-2H3	InChIKey=AKDKYMGDUIRVGB-UHFFFAOYSA-N	40.42	Pred	-80.7	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	47.446	47.941	73.552	100.268	127.682	155.531	183.627	211.861	240.144	268.413	296.633	324.788	352.853	380.821
C(C1F)=C(C)(C1)	2036	86.1094	C5H7F	3-fluoro-1-methylcyclobut-1-ene	13	6	InChI=1S/C5H7F/c1-4-2-5(6)3-4/h2,5H,3H2,1H3	InChIKey=PTJKNWOPCUOHJT-UHFFFAOYSA-N	56.46	Pred	-89.73	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-13.24	-12.717	14.306	42.619	71.734	101.34	131.236	161.288	191.412	221.538	251.618	281.637	311.573	341.425
C(F)(C)(C)(C#C)	2037	86.1094	C5H7F	3-fluoro-3-methylbut-1-yne	13	6	InChI=1S/C5H7F/c1-4-5(2,3)6/h1H,2-3H3	InChIKey=JVNFRNRYLLRJNE-UHFFFAOYSA-N	31.57	Pred	-86.15	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	10.685	11.184	36.766	63.389	90.661	118.343	146.261	174.302	202.391	230.476	258.512	286.473	314.356	342.15
C(F)(C)(C1)(C=C1)	2038	86.1094	C5H7F	3-fluoro-3-methylcyclobut-1-ene	13	6	InChI=1S/C5H7F/c1-5(6)3-2-4-5/h2-3H,4H2,1H3	InChIKey=RZUADORCKHFHSV-UHFFFAOYSA-N	45.05	Pred	-87.37	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-12.851	-12.318	15.234	44.045	73.631	103.691	134.022	164.5	195.036	225.57	256.059	286.481	316.818	347.059
C(C)(C1F)(C=C1)	2039	86.1094	C5H7F	3-fluoro-4-methylcyclobut-1-ene	13	6	InChI=1S/C5H7F/c1-4-2-3-5(4)6/h2-5H,1H3	InChIKey=HSZWGSRENRPJFI-UHFFFAOYSA-N	51.21	Pred	-99.64	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	6.618	7.151	34.772	63.697	93.431	123.669	154.199	184.891	215.647	246.408	277.133	307.784	338.369	368.851
C(CC1F)(C=C1)	2040	86.1094	C5H7F	3-fluorocyclopent-1-ene	13	6	InChI=1S/C5H7F/c6-5-3-1-2-4-5/h1,3,5H,2,4H2	InChIKey=OPNSNMMOWIYFLI-UHFFFAOYSA-N	60.99	Pred	-96.43	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-100.764	-100.214	-71.835	-41.963	-11.163	20.223	51.952	83.879	115.906	147.955	179.978	211.953	243.859	275.676
C(C)(C(F)C#C)	2041	86.1094	C5H7F	3-fluoropent-1-yne	13	6	InChI=1S/C5H7F/c1-3-5(6)4-2/h1,5H,4H2,2H3	InChIKey=VAYLATLUHDOIAZ-UHFFFAOYSA-N	42	Pred	-91.82	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	33.605	34.106	59.803	86.678	114.29	142.369	170.733	199.252	227.841	256.438	284.994	313.493	341.921	370.256
C(C)=C(F)(C=C)	2042	86.1094	C5H7F	3-fluoropenta-1,3-diene	13	6	InChI=1S/C5H7F/c1-3-5(6)4-2/h3-4H,1H2,2H3	InChIKey=SVCCACWBOHRDCH-UHFFFAOYSA-N	47.52	Pred	-116.59	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-63.22	-62.716	-36.761	-9.595	18.338	46.767	75.496	104.388	133.362	162.341	191.298	220.19	249.011	277.75
C(F)(C=C)(C=C)	2043	86.1094	C5H7F	3-fluoropenta-1,4-diene	13	6	InChI=1S/C5H7F/c1-3-5(6)4-2/h3-5H,1-2H2	InChIKey=DVOYBAVNEYKMGS-UHFFFAOYSA-N	28.81	Pred	-120.91	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-24.528	-24.032	1.818	28.883	56.726	85.06	113.695	142.488	171.363	200.244	229.088	257.884	286.601	315.231
C(C1)=C(C)(C1F)	2044	86.1094	C5H7F	4-fluoro-1-methylcyclobut-1-ene	13	6	InChI=1S/C5H7F/c1-4-2-3-5(4)6/h2,5H,3H2,1H3	InChIKey=ZAUCNLDZLILXEY-UHFFFAOYSA-N	56.46	Pred	-89.73	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-11.68	-11.157	15.882	44.215	73.34	102.964	132.88	162.953	193.091	223.232	253.336	283.375	313.332	343.2
C(C)(CF)(C#C)	2045	86.1094	C5H7F	4-fluoro-3-methylbut-1-yne	13	6	InChI=1S/C5H7F/c1-3-5(2)4-6/h1,5H,4H2,2H3	InChIKey=YWFSRXZVROEBOV-UHFFFAOYSA-N	42	Pred	-91.82	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	41.418	41.916	67.458	94.165	121.614	149.526	177.719	206.069	234.489	262.913	291.301	319.627	347.874	376.044
C(C(F)C1)(C=C1)	2046	86.1094	C5H7F	4-fluorocyclopent-1-ene	13	6	InChI=1S/C5H7F/c6-5-3-1-2-4-5/h1-2,5H,3-4H2	InChIKey=UDOXCSBPIYZHIV-UHFFFAOYSA-N	60.99	Pred	-96.43	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-106.177	-105.628	-77.118	-47.113	-16.182	15.331	47.192	79.249	111.402	143.583	175.73	207.838	239.871	271.82
C(F)(C)(CC#C)	2047	86.1094	C5H7F	4-fluoropent-1-yne	13	6	InChI=1S/C5H7F/c1-3-4-5(2)6/h1,5H,4H2,2H3	InChIKey=NVSHTDHEJUESKS-UHFFFAOYSA-N	42	Pred	-91.82	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	18.988	19.486	45.022	71.728	99.166	127.074	155.257	183.591	211.993	240.401	268.771	297.084	325.317	353.463
C(C)#C(C(F)C)	2048	86.1094	C5H7F	4-fluoropent-2-yne	13	6	InChI=1S/C5H7F/c1-3-4-5(2)6/h5H,1-2H3	InChIKey=AABHUMDMWJKNNJ-UHFFFAOYSA-N	51.68	Pred	-59.42	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	2.565	3.043	27.649	53.371	79.811	106.714	133.886	161.211	188.603	216.003	243.365	270.666	297.893	325.031
C(F)(C)=C(C=C)	2049	86.1094	C5H7F	4-fluoropenta-1,3-diene	13	6	InChI=1S/C5H7F/c1-3-4-5(2)6/h3-4H,1H2,2H3	InChIKey=UKDBVQNIUOHCEX-UHFFFAOYSA-N	47.52	Pred	-116.59	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-70.826	-70.316	-44.063	-16.616	11.606	40.322	69.329	98.509	127.761	157.032	186.263	215.443	244.546	273.568
FC1C2C1CC2	2050	86.1094	C5H7F	5-fluorobicyclo[2.1.0]pentane	13	6	InChI=1S/C5H7F/c6-5-3-1-2-4(3)5/h3-5H,1-2H2	InChIKey=HEGCOFUSSMLSIC-UHFFFAOYSA-N	47.48	Pred	-88.62	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	43.091	43.655	72.779	103.35	134.794	166.769	199.052	231.507	264.03	296.566	329.059	361.49	393.844	426.104
C(CF)(CC#C)	2051	86.1094	C5H7F	5-fluoropent-1-yne	13	6	InChI=1S/C5H7F/c1-2-3-4-5-6/h1H,3-5H2	InChIKey=MXYUEMWMHJSSSJ-UHFFFAOYSA-N	57.58	Pred	-79.77	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	39.682	40.175	65.536	92.142	119.539	147.44	175.639	204.012	232.46	260.921	289.36	317.742	346.049	374.273
C(C)#C(CCF)	2052	86.1094	C5H7F	5-fluoropent-2-yne	13	6	InChI=1S/C5H7F/c1-2-3-4-5-6/h4-5H2,1H3	InChIKey=YUCVXLZYMGHESJ-UHFFFAOYSA-N	67.06	Pred	-47.43	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	10.625	11.08	34.782	59.669	85.323	111.472	137.917	164.537	191.235	217.948	244.626	271.256	297.813	324.285
C(CF)=C(C=C)	2053	86.1094	C5H7F	5-fluoropenta-1,3-diene	13	6	InChI=1S/C5H7F/c1-2-3-4-5-6/h2-4H,1,5H2	InChIKey=ZCMGJTUIICMSQV-UHFFFAOYSA-N	54.56	Pred	-107.55	Pred	N		5	7	0	0	0	0	1	0	0	0	0	0	0	0	0	-28.815	-28.297	-1.544	26.5	55.375	84.783	114.516	144.429	174.442	204.471	234.474	264.429	294.314	324.116
C1=CSN=N1	2054	86.112	C2H2N2S	1,2,3-thiadiazole	7	5	InChI=1S/C2H2N2S/c1-2-5-4-3-1/h1-2H	InChIKey=UGUHFDPGDQDVGX-UHFFFAOYSA-N	184.65	Pred	14.7	Pred	N		2	2	0	0	0	0	0	0	0	2	0	0	1	0	0	263.139	263.295	271.808	281.636	292.128	303.017	314.161	326.547	343.924	361.262	378.543	395.769	412.937	430.056
N1=CSN=C1	2055	86.112	C2H2N2S	1,2,4-thiadiazole	7	5	InChI=1S/C2H2N2S/c1-3-2-5-4-1/h1-2H	InChIKey=YGTAZGSLCXNBQL-UHFFFAOYSA-N	135.55	Pred	20.91	Pred	N		2	2	0	0	0	0	0	0	0	2	0	0	1	0	0	222.639	222.799	231.311	241.14	251.633	262.528	273.667	286.044	303.419	320.744	338.022	355.233	372.392	389.498
N1=CC=NS1	2056	86.112	C2H2N2S	1,2,5-thiadiazole	7	5	InChI=1S/C2H2N2S/c1-2-4-5-3-1/h1-2H	InChIKey=UDGKZGLPXCRRAM-UHFFFAOYSA-N	135.55	Pred	20.91	Pred	N		2	2	0	0	0	0	0	0	0	2	0	0	1	0	0	230.01	230.181	239.16	249.467	260.448	271.84	283.485	296.377	314.266	332.112	349.904	367.647	385.333	402.969
C1=NN=CS1	2057	86.112	C2H2N2S	1,3,4-thiadiazole	7	5	InChI=1S/C2H2N2S/c1-3-4-2-5-1/h1-2H	InChIKey=MBIZXFATKUQOOA-UHFFFAOYSA-N	184.65	Pred	14.7	Pred	N		2	2	0	0	0	0	0	0	0	2	0	0	1	0	0	268.08	268.248	277.201	287.454	298.351	309.637	321.161	333.92	351.66	369.356	386.984	404.559	422.075	439.527
S=C(C#N)N	2058	86.112	C2H2N2S	carbamothioyl cyanide	7	5	InChI=1S/C2H2N2S/c3-1-2(4)5/h(H2,4,5)	InChIKey=TYTIZKNBXNGILL-UHFFFAOYSA-N	206.66	Pred	26.71	Pred	N		2	2	0	0	0	0	0	0	0	2	0	0	1	0	0	235.694	235.817	242.373	249.994	258.155	266.652	275.373	285.327	300.27	315.173	330.03	344.835	359.587	374.29
OCC1(CC1)C	2059	86.134	C5H10O	(1-methylcyclopropyl)methanol	16	6	InChI=1S/C5H10O/c1-5(4-6)2-3-5/h6H,2-4H2,1H3	InChIKey=PIZQWRXTMGASCZ-UHFFFAOYSA-N	128.82	Pred	-31.42	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-29.581	-28.724	15.167	60.787	107.432	154.683	202.249	249.958	297.681	345.338	392.875	440.254	487.469	534.496
OCC1C(C)C1	2060	86.134	C5H10O	(2-methylcyclopropyl)methanol	16	6	InChI=1S/C5H10O/c1-4-2-5(4)3-6/h4-6H,2-3H2,1H3	InChIKey=SHEINYPABNPRPM-UHFFFAOYSA-N	134.24	Pred	-43.9	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-29.355	-28.497	15.62	61.492	108.421	155.978	203.864	251.906	299.971	347.974	395.862	443.599	491.172	538.565
COCC1CC1	2061	86.134	C5H10O	(methoxymethyl)cyclopropane	16	6	InChI=1S/C5H10O/c1-6-4-5-2-3-5/h5H,2-4H2,1H3	InChIKey=XZUHEKNCBBQEBT-UHFFFAOYSA-N	76.75	Pred	-77.86	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	4.163	5.001	48.293	93.445	139.709	186.642	233.93	281.386	328.876	376.315	423.638	470.823	517.837	564.674
CCCOC=C	2062	86.134	C5H10O	1-(vinyloxy)propane	16	6	InChI=1S/C5H10O/c1-3-5-6-4-2/h4H,2-3,5H2,1H3	InChIKey=OVGRCEFMXPHEBL-UHFFFAOYSA-N	65	Exp	-89.5	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-39.279	-38.459	3.83	47.871	92.982	138.739	184.843	231.11	277.417	323.667	369.803	415.803	461.643	507.302
OC1(C)C(C)C1	2063	86.134	C5H10O	1,2-dimethylcyclopropan-1-ol	16	6	InChI=1S/C5H10O/c1-4-3-5(4,2)6/h4,6H,3H2,1-2H3	InChIKey=LLRXHYJWGRSYIZ-UHFFFAOYSA-N	103.54	Pred	-40.92	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-47.53	-46.678	-2.894	42.533	88.945	135.927	183.209	230.625	278.044	325.388	372.606	419.668	466.561	513.269
OC(C1CC1)C	2064	86.134	C5H10O	1-cyclopropylethan-1-ol	16	6	InChI=1S/C5H10O/c1-4(6)5-2-3-5/h4-6H,2-3H2,1H3	InChIKey=DKKVKJZXOBFLRY-UHFFFAOYSA-N	123.5	Exp	-32.1	Exp	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-38.902	-38.045	5.925	51.642	98.397	145.767	193.46	241.297	289.157	336.953	384.622	432.148	479.502	526.68
CCOC=CC	2065	86.134	C5H10O	1-ethoxyprop-1-ene	16	6	InChI=1S/C5H10O/c1-3-5-6-4-2/h3,5H,4H2,1-2H3	InChIKey=XDHOEHJVXXTEDV-UHFFFAOYSA-N	71	Exp	-88.37	Pred	Y	(Sun et al. 2012)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-46.102	-45.276	-2.866	41.264	86.453	132.275	178.435	224.763	271.123	317.433	363.627	409.678	455.568	501.278
OC1(CC)CC1	2066	86.134	C5H10O	1-ethylcyclopropan-1-ol	16	6	InChI=1S/C5H10O/c1-2-5(6)3-4-5/h6H,2-4H2,1H3	InChIKey=XZUJSRYCYMMXFZ-UHFFFAOYSA-N	110.43	Pred	-36.79	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-32.445	-31.585	12.474	58.244	105.034	152.413	200.109	247.941	295.789	343.563	391.223	438.722	486.062	533.209
COC1(CC1)C	2067	86.134	C5H10O	1-methoxy-1-methylcyclopropane	16	6	InChI=1S/C5H10O/c1-5(6-2)3-4-5/h3-4H2,1-2H3	InChIKey=QSSQIMMDYFQNKI-UHFFFAOYSA-N	63.5	Pred	-69.78	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-6.735	-5.868	38.752	85.096	132.469	180.449	228.751	277.187	325.64	374.023	422.282	470.391	518.329	566.076
COC=C(C)C	2068	86.134	C5H10O	1-methoxy-2-methylprop-1-ene	16	6	InChI=1S/C5H10O/c1-5(2)4-6-3/h4H,1-3H3	InChIKey=HHHSZBNXXGKYHH-UHFFFAOYSA-N	73.39	Pred	-97.34	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-56.989	-56.188	-14.989	27.866	71.739	116.219	161.038	206.001	250.987	295.922	340.737	385.403	429.904	474.227
COC=CCC	2069	86.134	C5H10O	1-methoxybut-1-ene	16	6	InChI=1S/C5H10O/c1-3-4-5-6-2/h4-5H,3H2,1-2H3	InChIKey=KMQWOHBEYVPGQJ-UHFFFAOYSA-N	80.18	Pred	-88.37	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-28.507	-27.684	14.462	58.341	103.28	148.864	194.793	240.889	287.02	333.103	379.068	424.898	470.567	516.052
OC1(CCC1)C	2070	86.134	C5H10O	1-methylcyclobutan-1-ol	16	6	InChI=1S/C5H10O/c1-5(6)3-2-4-5/h6H,2-4H2,1H3	InChIKey=DQWVUKFABWSFJD-UHFFFAOYSA-N	112.59	Pred	-37.92	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-87.896	-87.004	-41.322	6.136	54.651	103.773	153.217	202.803	252.405	301.939	351.347	400.612	449.7	498.607
CC(OC=C)C	2071	86.134	C5H10O	2-(vinyloxy)propane	16	6	InChI=1S/C5H10O/c1-4-6-5(2)3/h4-5H,1H2,2-3H3	InChIKey=GNUGVECARVKIPH-UHFFFAOYSA-N	55.5	Exp	-140	Exp	Y	(de Lacy Costello et al. 2014)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-49.254	-48.417	-5.404	39.279	84.972	131.27	177.888	224.65	271.437	318.162	364.769	411.225	457.51	503.62
CC1C(C)(C)O1	2072	86.134	C5H10O	2,2,3-trimethyloxirane	16	6	InChI=1S/C5H10O/c1-4-5(2,3)6-4/h4H,1-3H3	InChIKey=QPBYBLZYMNWGMO-UHFFFAOYSA-N	62.01	Pred	-70.17	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-32.058	-31.209	12.491	57.887	104.305	151.323	198.662	246.14	293.63	341.056	388.359	435.508	482.494	529.288
CC1(C)OCC1	2073	86.134	C5H10O	2,2-dimethyloxetane	16	6	InChI=1S/C5H10O/c1-5(2)3-4-6-5/h3-4H2,1-2H3	InChIKey=XHYFCIYCSYEDCP-UHFFFAOYSA-N	71.64	Pred	-67	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-47.436	-46.547	-0.825	46.711	95.324	144.573	194.155	243.884	293.64	343.333	392.899	442.323	491.578	540.639
CC1OCC1C	2074	86.134	C5H10O	2,3-dimethyloxetane	16	6	InChI=1S/C5H10O/c1-4-3-6-5(4)2/h4-5H,3H2,1-2H3	InChIKey=CIPFOSRMMVMZPR-UHFFFAOYSA-N	77.57	Pred	-79.33	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-34.553	-33.668	11.947	59.434	108.047	157.322	206.957	256.761	306.598	356.381	406.045	455.576	504.928	554.111
CC1CC(C)O1	2075	86.134	C5H10O	2,4-dimethyloxetane	16	6	InChI=1S/C5H10O/c1-4-3-5(2)6-4/h4-5H,3H2,1-2H3	InChIKey=KPPWZEMUMPFHEX-UHFFFAOYSA-N	77.57	Pred	-79.33	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-46.461	-45.567	0.448	48.33	97.328	146.984	196.996	247.172	297.376	347.532	397.567	447.453	497.184	546.724
OCCC1CC1	2076	86.134	C5H10O	2-cyclopropylethan-1-ol	16	6	InChI=1S/C5H10O/c6-4-3-5-1-2-5/h5-6H,1-4H2	InChIKey=LUNMJRJMSXZSLC-UHFFFAOYSA-N	140.78	Pred	-39.87	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-32.41	-31.577	11.338	56.08	101.916	148.396	195.23	242.221	289.245	336.21	383.065	429.78	476.325	522.691
CCOC(C)=C	2077	86.134	C5H10O	2-ethoxyprop-1-ene	16	6	InChI=1S/C5H10O/c1-4-6-5(2)3/h2,4H2,1,3H3	InChIKey=FSGHEPDRMHVUCQ-UHFFFAOYSA-N	63.75	Pred	-98.49	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-50.582	-49.746	-6.829	37.775	83.404	129.642	176.206	222.921	269.659	316.334	362.891	409.303	455.544	501.611
CC1(CC)CO1	2078	86.134	C5H10O	2-ethyl-2-methyloxirane	16	6	InChI=1S/C5H10O/c1-3-5(2)4-6-5/h3-4H2,1-2H3	InChIKey=QZXUQPKFNQQQAJ-UHFFFAOYSA-N	69.34	Pred	-65.91	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-15.653	-14.799	29.232	75.034	121.899	169.4	217.238	265.23	313.247	361.202	409.044	456.734	504.256	551.598
CC1C(CC)O1	2079	86.134	C5H10O	2-ethyl-3-methyloxirane	16	6	InChI=1S/C5H10O/c1-3-5-4(2)6-5/h4-5H,3H2,1-2H3	InChIKey=BCJPEZMFAKOJPM-UHFFFAOYSA-N	75.29	Pred	-78.24	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-16.047	-15.187	29.038	75.071	122.202	169.986	218.123	266.425	314.761	363.045	411.214	459.239	507.1	554.776
CCC1OCC1	2080	86.134	C5H10O	2-ethyloxetane	16	6	InChI=1S/C5H10O/c1-2-5-3-4-6-5/h5H,2-4H2,1H3	InChIKey=GDHROTCPZLVPJT-UHFFFAOYSA-N	84.74	Pred	-75.12	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-20.869	-19.983	25.446	72.833	121.39	170.645	220.281	270.094	319.952	369.763	419.46	469.026	518.424	567.651
CC(C)C1OC1	2081	86.134	C5H10O	2-isopropyloxirane	16	6	InChI=1S/C5H10O/c1-4(2)5-3-6-5/h4-5H,3H2,1-2H3	InChIKey=REYZXWIIUPKFTI-UHFFFAOYSA-N	67.44	Pred	-85.91	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-10.039	-9.197	34.156	79.309	125.556	172.446	219.688	267.089	314.519	361.897	409.159	456.278	503.228	550.004
COC(CC)=C	2082	86.134	C5H10O	2-methoxybut-1-ene	16	6	InChI=1S/C5H10O/c1-4-5(2)6-3/h2,4H2,1,3H3	InChIKey=TXTDTCYVDJMLRP-UHFFFAOYSA-N	63.75	Pred	-98.49	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-29.332	-28.507	13.885	57.958	103.063	148.774	194.817	241.005	287.226	333.38	379.418	425.31	471.032	516.574
COC(C)=CC	2083	86.134	C5H10O	2-methoxybut-2-ene	16	6	InChI=1S/C5H10O/c1-4-5(2)6-3/h4H,1-3H3	InChIKey=JWBPCSXRWORRAI-UHFFFAOYSA-N	73.39	Pred	-97.34	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-52.125	-51.295	-8.758	35.447	80.671	126.507	172.675	218.991	265.333	311.615	357.782	403.798	449.654	495.322
OCC(C=C)C	2084	86.134	C5H10O	2-methylbut-3-en-1-ol	16	6	InChI=1S/C5H10O/c1-3-5(2)4-6/h3,5-6H,1,4H2,2H3	InChIKey=NVGOATMUHKIQQG-UHFFFAOYSA-N	121.44	Pred	-62.87	Pred	Y	(Mozga et al. 2009, Mozga et al. 2009)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-61.545	-60.758	-20.232	21.96	65.161	108.975	153.111	197.397	241.708	285.958	330.094	374.083	417.904	461.549
OC(C)(C=C)C	2085	86.134	C5H10O	2-methylbut-3-en-2-ol	16	6	InChI=1S/C5H10O/c1-4-5(2,3)6/h4,6H,1H2,2-3H3	InChIKey=HNVRRHSXBLFLIG-UHFFFAOYSA-N	97	Exp	-28	Exp	Y	(Cho et al. 2008, Irwin et al. 2012, DNP 2017)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-76.174	-75.317	-31.398	14.04	60.396	107.286	154.455	201.742	249.025	296.236	343.312	390.229	436.975	483.532
O=CC(CC)C	2086	86.134	C5H10O	2-methylbutanal	16	6	InChI=1S/C5H10O/c1-3-5(2)4-6/h4-5H,3H2,1-2H3	InChIKey=BYGQBDHUGHBGMD-UHFFFAOYSA-N	94.52	Pred	91	Exp	Y	(Cha and Cadwallader 1995, Diaz et al. 2002, DNP 2017)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-99.891	-99.061	-56.308	-11.795	33.797	80.035	126.628	173.386	220.18	266.926	313.554	360.047	406.371	452.523
OC1CCC1C	2087	86.134	C5H10O	2-methylcyclobutan-1-ol	16	6	InChI=1S/C5H10O/c1-4-2-3-5(4)6/h4-6H,2-3H2,1H3	InChIKey=HVPLFSASJVVSHR-UHFFFAOYSA-N	128.96	Pred	-47.21	Pred	Y	(Nishimura et al. 1977)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-73.522	-72.636	-27.133	20.203	68.634	117.705	167.123	216.697	266.3	315.849	365.275	414.557	463.674	512.608
CC1OCCC1	2088	86.134	C5H10O	2-methyltetrahydrofuran	16	6	InChI=1S/C5H10O/c1-5-3-2-4-6-5/h5H,2-4H2,1H3	InChIKey=JWUJQDFVADABEY-UHFFFAOYSA-N	78	Exp	-76.22	Pred	Y	(de Lacy Costello et al. 2014)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-73.267	-72.198	-17.423	39.373	97.39	156.139	215.289	274.635	334.036	393.399	452.66	511.788	570.759	629.551
CCCC1CO1	2089	86.134	C5H10O	2-propyloxirane	16	6	InChI=1S/C5H10O/c1-2-3-5-4-6-5/h5H,2-4H2,1H3	InChIKey=SYURNNNQIFDVCA-UHFFFAOYSA-N	82.48	Pred	-74.02	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-6.188	-5.347	38.016	83.268	129.663	176.743	224.192	271.819	319.491	367.114	414.63	462.01	509.222	556.257
CC1(C)COC1	2090	86.134	C5H10O	3,3-dimethyloxetane	16	6	InChI=1S/C5H10O/c1-5(2)3-6-4-5/h3-4H2,1-2H3	InChIKey=RVGLUKRYMXEQAH-UHFFFAOYSA-N	80.6	Exp	-67	Pred	Y	(de Lacy Costello et al. 2014)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-17.565	-16.687	28.455	75.417	123.463	172.154	221.183	270.369	319.578	368.724	417.754	466.63	515.348	563.871
CCOCC=C	2091	86.134	C5H10O	3-ethoxyprop-1-ene	16	6	InChI=1S/C5H10O/c1-3-5-6-4-2/h3H,1,4-5H2,2H3	InChIKey=OJPSFJLSZZTSDF-UHFFFAOYSA-N	67.6	Exp	-89.5	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-29.503	-28.685	13.282	57.004	101.796	147.226	193.008	238.951	284.929	330.857	376.67	422.339	467.848	513.181
CCC1COC1	2092	86.134	C5H10O	3-ethyloxetane	16	6	InChI=1S/C5H10O/c1-2-5-3-6-4-5/h5H,2-4H2,1H3	InChIKey=CGRJJOYCFCCGPX-UHFFFAOYSA-N	84.74	Pred	-75.12	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-25.009	-24.127	21.331	68.745	117.344	166.642	216.319	266.182	316.09	365.954	415.71	465.328	514.787	564.06
C=C(C)COC	2093	86.134	C5H10O	3-methoxy-2-methylprop-1-ene	16	6	InChI=1S/C5H10O/c1-5(2)4-6-3/h1,4H2,2-3H3	InChIKey=IFUHHVOEHBXDPB-UHFFFAOYSA-N	68	Exp	-98.49	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-43.555	-42.786	-3.253	37.975	80.236	123.118	166.328	209.688	253.076	296.404	339.615	382.681	425.583	468.293
COC(C=C)C	2094	86.134	C5H10O	3-methoxybut-1-ene	16	6	InChI=1S/C5H10O/c1-4-5(2)6-3/h4-5H,1H2,2-3H3	InChIKey=MALHZSOXIOUUQH-UHFFFAOYSA-N	55.33	Pred	-101.47	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-25.818	-24.976	18.23	63.131	109.057	155.607	202.485	249.513	296.568	343.563	390.443	437.179	483.745	530.127
C/C(C)=C\CO	2095	86.134	C5H10O	3-methylbut-2-en-1-ol	16	6	InChI=1S/C5H10O/c1-5(2)3-4-6/h3,6H,4H2,1-2H3	InChIKey=ASUAYTHWZCLXAN-UHFFFAOYSA-N	140	Exp	-59.25	Pred	Y	(JÜTtner et al. 1983, Irwin et al. 2012, Li et al. 2012)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-93.26	-92.44	-50.21	-6.368	38.467	83.896	129.635	175.52	221.426	267.264	312.987	358.557	403.96	449.186
C=C(C)CCO	2096	86.134	C5H10O	3-methylbut-3-en-1-ol	16	6	InChI=1S/C5H10O/c1-5(2)3-4-6/h6H,1,3-4H2,2H3	InChIKey=CPJRRXSHAYUTGL-UHFFFAOYSA-N	132	Exp	-60.13	Pred	Y	(Braja et al. 1993, Irwin et al. 2012, Li et al. 2012, DNP 2017)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-78.49	-77.644	-34.324	10.691	56.735	103.388	150.368	197.499	244.655	291.756	338.733	385.566	432.231	478.722
CC(O)C(C)=C	2097	86.134	C5H10O	3-methylbut-3-en-2-ol	16	6	InChI=1S/C5H10O/c1-4(2)5(3)6/h5-6H,1H2,2-3H3	InChIKey=JEYLKNVLTAPJAF-UHFFFAOYSA-N	114	Exp	-73.94	Pred	Y	(Wishart et al. 2013)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-82.428	-81.574	-37.925	7.328	53.556	100.351	147.447	194.678	241.917	289.088	336.141	383.036	429.758	476.302
CC(C(C)C)=O	2098	86.134	C5H10O	3-methylbutan-2-one	16	6	InChI=1S/C5H10O/c1-4(2)5(3)6/h4H,1-3H3	InChIKey=SYBYTAAJFKOIEJ-UHFFFAOYSA-N	94.33	Exp	-93.1	Exp	Y	(Fox and Wallace. 1997, Irwin et al. 2012)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-139.985	-139.163	-96.857	-52.872	-7.871	37.738	83.673	129.756	175.867	221.911	267.836	313.618	359.23	404.66
O=CCC(C)C	2099	86.134	C5H10O	3-methylbutanal	16	6	InChI=1S/C5H10O/c1-5(2)3-4-6/h4-5H,3H2,1-2H3	InChIKey=YGHRJJRRZDOVPD-UHFFFAOYSA-N	92.5	Exp	-51	Exp	Y	(Ron and Louisa 1993, Diaz et al. 2002, Irwin et al. 2012)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-104.991	-104.15	-60.969	-16.038	29.962	76.599	123.59	170.742	217.923	265.056	312.077	358.952	405.661	452.19
OC1CC(C)C1	2100	86.134	C5H10O	3-methylcyclobutan-1-ol	16	6	InChI=1S/C5H10O/c1-4-2-5(6)3-4/h4-6H,2-3H2,1H3	InChIKey=BIAAEVYMOVFZDJ-UHFFFAOYSA-N	128.96	Pred	-47.21	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-73.192	-72.309	-26.79	20.563	69.013	118.107	167.54	217.134	266.754	316.316	365.758	415.065	464.193	513.142
CC1COCC1	2101	86.134	C5H10O	3-methyltetrahydrofuran	16	6	InChI=1S/C5H10O/c1-5-2-3-6-4-5/h5H,2-4H2,1H3	InChIKey=LJPCNSSTRWGCMZ-UHFFFAOYSA-N	86.5	Exp	-76.22	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-64.767	-63.699	-8.924	47.873	105.899	164.651	223.811	283.162	342.578	401.957	461.231	520.368	579.351	638.152
COCCC=C	2102	86.134	C5H10O	4-methoxybut-1-ene	16	6	InChI=1S/C5H10O/c1-3-4-5-6-2/h3H,1,4-5H2,2H3	InChIKey=VDTUJQCSPFYIKZ-UHFFFAOYSA-N	70.63	Pred	-89.5	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-24.809	-23.984	18.297	62.352	107.488	153.273	199.415	245.722	292.068	338.368	384.556	430.599	476.483	522.185
OCC1CCC1	2103	86.134	C5H10O	cyclobutylmethanol	16	6	InChI=1S/C5H10O/c6-4-5-2-1-3-5/h5-6H,1-4H2	InChIKey=WPOPOPFNZYPKAV-UHFFFAOYSA-N	142.84	Pred	-41.03	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-60.766	-59.917	-16.118	29.599	76.465	124.006	171.917	220	268.125	316.198	364.159	411.985	459.646	507.128
OC1CCCC1	2104	86.134	C5H10O	cyclopentanol	16	6	InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2	InChIKey=XCIXKGXIYUWCLL-UHFFFAOYSA-N	140.4	Exp	-19	Exp	Y	(Cha and Cadwallader 1995)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-112.935	-112.064	-67.091	-20.12	28.05	76.935	126.218	175.694	225.224	274.714	324.102	373.36	422.455	471.379
CCOC1CC1	2105	86.134	C5H10O	ethoxycyclopropane	16	6	InChI=1S/C5H10O/c1-2-6-5-3-4-5/h5H,2-4H2,1H3	InChIKey=LZTCEQQSARXBHE-UHFFFAOYSA-N	76.75	Pred	-77.86	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-5.066	-4.216	39.527	85.103	131.78	179.106	226.775	274.603	322.466	370.27	417.956	465.504	512.877	560.075
COC1CCC1	2106	86.134	C5H10O	methoxycyclobutane	16	6	InChI=1S/C5H10O/c1-6-5-3-2-4-5/h5H,2-4H2,1H3	InChIKey=GDTFIRYHAYIXIP-UHFFFAOYSA-N	79.03	Pred	-78.96	Pred	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-18.871	-17.989	27.54	75.006	123.638	172.95	222.64	272.506	322.41	372.269	422.018	471.623	521.064	570.328
OC(C=C)CC	2107	86.134	C5H10O	pent-1-en-3-ol	16	6	InChI=1S/C5H10O/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3	InChIKey=VHVMXWZXFBOANQ-UHFFFAOYSA-N	115	Exp	-65.08	Pred	Y	(Cha and Cadwallader 1995, Kakumyan and Matsui 2009, Irwin et al. 2012, DNP 2017)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-64.275	-63.428	-19.887	25.32	71.544	118.368	165.519	212.815	260.137	307.402	354.544	401.544	448.379	495.028
CC/C=C\CO	2108	86.134	C5H10O	pent-2-en-1-ol	16	6	InChI=1S/C5H10O/c1-2-3-4-5-6/h3-4,6H,2,5H2,1H3	InChIKey=BTSIZIIPFNVMHF-UHFFFAOYSA-N	138	Exp	-50.48	Pred	Y	(Kakumyan and Matsui 2009, Sun et al. 2012, DNP 2017)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-73.909	-73.089	-30.838	13.131	58.154	103.804	149.802	195.951	242.144	288.277	334.304	380.185	425.901	471.443
OCC/C=C\C	2109	86.134	C5H10O	pent-3-en-1-ol	16	6	InChI=1S/C5H10O/c1-2-3-4-5-6/h2-3,6H,4-5H2,1H3	InChIKey=FSUXYWPILZJGCC-UHFFFAOYSA-N	143.87	Pred	-50.48	Pred	Y	(El-Sayed 2014)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-72.597	-71.794	-30.618	12.273	56.217	100.788	145.698	190.769	235.873	280.92	325.86	370.652	415.28	459.732
CC(O)/C=C/C	2110	86.134	C5H10O	pent-3-en-2-ol	16	6	InChI=1S/C5H10O/c1-3-4-5(2)6/h3-6H,1-2H3	InChIKey=GJYMQFMQRRNLCY-UHFFFAOYSA-N	122.82	Pred	-64.13	Pred	Y	(Cho et al. 2008, Mozga et al. 2009)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-87.262	-86.407	-42.547	2.958	49.467	96.57	143.996	191.563	239.157	286.691	334.103	381.367	428.467	475.388
OCCCC=C	2111	86.134	C5H10O	pent-4-en-1-ol	16	6	InChI=1S/C5H10O/c1-2-3-4-5-6/h2,6H,1,3-5H2	InChIKey=LQAVWYMTUMSFBE-UHFFFAOYSA-N	141	Exp	-51.34	Pred	Y	(El-Sayed 2014)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-61.253	-60.465	-19.955	22.306	65.636	109.611	153.925	198.41	242.929	287.397	331.76	375.977	420.039	463.916
OC(CC=C)C	2112	86.134	C5H10O	pent-4-en-2-ol	16	6	InChI=1S/C5H10O/c1-3-4-5(2)6/h3,5-6H,1,4H2,2H3	InChIKey=ZHZCYWWNFQUZOR-UHFFFAOYSA-N	116	Exp	-65.08	Pred	Y	(Zeringue and Mccormick 1989, Wheatley et al. 1997, Ruse et al. 2012)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-71.127	-70.288	-27.17	17.616	63.417	109.816	156.54	203.41	250.304	297.135	343.85	390.416	436.819	483.045
CC(CCC)=O	2113	86.134	C5H10O	pentan-2-one	16	6	InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3	InChIKey=XNLICIUVMPYHGG-UHFFFAOYSA-N	102.2	Exp	-76.9	Exp	Y	(Jollivet et al. 1993, Duque et al. 2001, Irwin et al. 2012, DNP 2017)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-139.977	-139.166	-97.577	-54.235	-9.827	35.226	80.629	126.193	171.792	217.34	262.773	308.061	353.188	398.138
CCC(CC)=O	2114	86.134	C5H10O	pentan-3-one	16	6	InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3	InChIKey=FDPIMTJIUBPUKL-UHFFFAOYSA-N	101.9	Exp	-39	Exp	Y	(Buttery and Ling 1993, Ron and Louisa 1993)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-134.749	-133.924	-91.478	-47.301	-2.063	43.811	90.026	136.407	182.819	229.177	275.423	321.523	367.457	413.214
O=CCCCC	2115	86.134	C5H10O	pentanal	16	6	InChI=1S/C5H10O/c1-2-3-4-5-6/h5H,2-4H2,1H3	InChIKey=HGBOYTHUEUWSSQ-UHFFFAOYSA-N	103	Exp	-91.5	Exp	Y	(Ron and Louisa 1993, Feng et al. 2007, Irwin et al. 2012, DNP 2017)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-109.448	-108.648	-67.414	-24.35	19.84	64.71	109.949	155.368	200.833	246.253	291.574	336.755	381.77	426.617
O=CC(C)(C)C	2116	86.134	C5H10O	pivalaldehyde	16	6	InChI=1S/C5H10O/c1-5(2,3)4-6/h4H,1-3H3	InChIKey=FJJYHTVHBVXEEQ-UHFFFAOYSA-N	77.5	Exp	6	Exp	Y	(Gu et al. 2013)	5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-106.22	-105.256	-55.988	-5.083	46.812	99.295	152.089	205.016	257.967	310.84	363.599	416.2	468.628	520.877
C1CCCCO1	2117	86.134	C5H10O	tetrahydro-2H-pyran	16	6	InChI=1S/C5H10O/c1-2-4-6-5-3-1/h1-5H2	InChIKey=DHXVGJBLRPWPCS-UHFFFAOYSA-N	88	Exp	-45	Exp	N		5	10	0	0	0	0	0	0	0	0	1	0	0	0	0	-83.382	-82.455	-34.575	15.445	66.758	118.851	171.375	224.12	276.939	329.734	382.435	435.012	487.438	539.686
NNC1(CC1)C	2118	86.138	C4H10N2	(1-methylcyclopropyl)hydrazine	16	6	InChI=1S/C4H10N2/c1-4(6-5)2-3-4/h6H,2-3,5H2,1H3	InChIKey=CYEKPWVHQSJODM-UHFFFAOYSA-N	123.67	Pred	-1.01	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	274.192	275.24	329.041	384.705	441.47	498.855	556.551	614.363	672.161	729.857	787.384	844.726	901.857	958.763
NNCC(C)=C	2119	86.138	C4H10N2	(2-methylallyl)hydrazine	16	6	InChI=1S/C4H10N2/c1-4(2)3-6-5/h6H,1,3,5H2,2H3	InChIKey=WKWPTGYQIHKPSJ-UHFFFAOYSA-N	123.9	Pred	-29.72	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	234.55	235.552	286.887	340.06	394.328	449.235	504.475	559.836	615.196	670.463	725.579	780.508	835.227	889.734
NNCC1CC1	2120	86.138	C4H10N2	(cyclopropylmethyl)hydrazine	16	6	InChI=1S/C4H10N2/c5-6-3-4-1-2-4/h4,6H,1-3,5H2	InChIKey=FBFGFCAGFFHMPG-UHFFFAOYSA-N	135.74	Pred	-9.43	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	279.938	280.969	334.064	389.154	445.429	502.389	559.698	617.152	674.618	731.987	789.217	846.262	903.101	959.734
NC1(CN)CC1	2121	86.138	C4H10N2	1-(aminomethyl)cyclopropan-1-amine	16	6	InChI=1S/C4H10N2/c5-3-4(6)1-2-4/h1-3,5-6H2	InChIKey=JATTWGKYNBEIMH-UHFFFAOYSA-N	141.47	Pred	19.49	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	231.507	232.523	284.517	338.344	393.234	448.723	504.513	560.406	616.283	672.052	727.647	783.058	838.261	893.233
CN(N)CC=C	2122	86.138	C4H10N2	1-allyl-1-methylhydrazine	16	6	InChI=1S/C4H10N2/c1-3-4-6(2)5/h3H,1,4-5H2,2H3	InChIKey=MTHGBQGOPUDWHI-UHFFFAOYSA-N	109.28	Pred	-37.1	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	271.21	272.244	325.106	379.795	435.578	491.987	548.708	605.548	662.384	719.118	775.691	832.074	888.253	944.202
CNNCC=C	2123	86.138	C4H10N2	1-allyl-2-methylhydrazine	16	6	InChI=1S/C4H10N2/c1-3-4-6-5-2/h3,5-6H,1,4H2,2H3	InChIKey=ZNBBIGGUMKBSPJ-UHFFFAOYSA-N	112.01	Pred	-41.51	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	271.624	272.64	324.853	378.97	434.231	490.158	546.427	602.836	659.243	715.559	771.727	827.716	883.495	939.057
CN(N)C1CC1	2124	86.138	C4H10N2	1-cyclopropyl-1-methylhydrazine	16	6	InChI=1S/C4H10N2/c1-6(5)4-2-3-4/h4H,2-3,5H2,1H3	InChIKey=JYQKJYDDOGBPOA-UHFFFAOYSA-N	115.05	Pred	-25.57	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	299.42	300.475	354.411	410.256	467.216	524.804	582.705	640.719	698.721	756.615	814.35	871.89	929.22	986.325
CNNC1CC1	2125	86.138	C4H10N2	1-cyclopropyl-2-methylhydrazine	16	6	InChI=1S/C4H10N2/c1-5-6-4-2-3-4/h4-6H,2-3H2,1H3	InChIKey=UAZAIRDZEQJDMU-UHFFFAOYSA-N	117.76	Pred	-29.98	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	298.81	299.843	352.819	407.781	463.906	520.697	577.825	635.086	692.342	749.503	806.503	863.315	919.927	976.312
NC1CN(C)C1	2126	86.138	C4H10N2	1-methylazetidin-3-amine	16	6	InChI=1S/C4H10N2/c1-6-2-4(5)3-6/h4H,2-3,5H2,1H3	InChIKey=BIWZYRJXBPPLLA-UHFFFAOYSA-N	121.78	Pred	-5.52	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	226.962	228.033	282.898	339.73	397.712	456.34	515.286	574.359	633.415	692.365	751.151	809.746	868.132	926.288
NCCN1CC1	2127	86.138	C4H10N2	2-(aziridin-1-yl)ethan-1-amine	16	6	InChI=1S/C4H10N2/c5-1-2-6-3-4-6/h1-5H2	InChIKey=LSDGFGPIFBOTJI-UHFFFAOYSA-N	126.36	Pred	-0.3	Pred	Y	(de Lacy Costello et al. 2014)	4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	272.127	273.134	324.716	378.248	432.912	488.226	543.858	599.614	655.352	710.995	766.472	821.755	876.833	931.681
NC(N)=C(C)C	2128	86.138	C4H10N2	2-methylprop-1-ene-1,1-diamine	16	6	InChI=1S/C4H10N2/c1-3(2)4(5)6/h5-6H2,1-2H3	InChIKey=MRABXBLEWCBKDZ-UHFFFAOYSA-N	144.15	Pred	-17.15	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	128.024	129.05	181.547	235.669	290.756	346.384	402.28	458.263	514.214	570.049	625.718	681.186	736.443	791.469
NC1(C)CNC1	2129	86.138	C4H10N2	3-methylazetidin-3-amine	16	6	InChI=1S/C4H10N2/c1-4(5)2-6-3-4/h6H,2-3,5H2,1H3	InChIKey=PYBBRDLRXFWWFU-UHFFFAOYSA-N	142.65	Pred	28.96	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	208.957	210.029	265.092	322.059	380.129	438.826	497.823	556.926	616.009	674.979	733.788	792.401	850.801	908.964
NCC1NCC1	2130	86.138	C4H10N2	azetidin-2-ylmethanamine	16	6	InChI=1S/C4H10N2/c5-3-4-1-2-6-4/h4,6H,1-3,5H2	InChIKey=MRYNEEIGLSDRKH-UHFFFAOYSA-N	154.33	Pred	20.42	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	226.488	227.54	281.646	337.774	395.084	453.064	511.373	569.819	628.253	686.593	744.77	802.765	860.549	918.112
NCC1CNC1	2131	86.138	C4H10N2	azetidin-3-ylmethanamine	16	6	InChI=1S/C4H10N2/c5-1-4-2-6-3-4/h4,6H,1-3,5H2	InChIKey=VMAXJDJIFGIBGH-UHFFFAOYSA-N	154.33	Pred	20.42	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	228.79	229.842	283.859	339.934	397.224	455.205	513.538	572.015	630.498	688.89	747.13	805.187	863.038	920.666
NC(N)=CCC	2132	86.138	C4H10N2	but-1-ene-1,1-diamine	16	6	InChI=1S/C4H10N2/c1-2-3-4(5)6/h3H,2,5-6H2,1H3	InChIKey=YCGLLKBCDJTRBY-UHFFFAOYSA-N	150.2	Pred	-8.4	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	130.698	131.721	184.075	238.136	293.209	348.854	404.787	460.824	516.838	572.746	628.497	684.048	739.399	794.521
NNCCC=C	2133	86.138	C4H10N2	but-3-en-1-ylhydrazine	16	6	InChI=1S/C4H10N2/c1-2-3-4-6-5/h2,6H,1,3-5H2	InChIKey=HBRZQKXSEKTPEW-UHFFFAOYSA-N	130.17	Pred	-20.91	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	251.242	252.254	304.027	357.71	412.543	468.051	523.908	579.911	635.922	691.856	747.635	803.242	858.647	913.84
NNC(C=C)C	2134	86.138	C4H10N2	but-3-en-2-ylhydrazine	16	6	InChI=1S/C4H10N2/c1-3-4(2)6-5/h3-4,6H,1,5H2,2H3	InChIKey=ZXMKECRNTYBFFP-UHFFFAOYSA-N	116.22	Pred	-32.48	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	253.814	254.841	307.491	361.972	417.551	473.755	530.286	586.949	643.605	700.17	756.576	812.799	868.817	924.613
NC1CC(N)C1	2135	86.138	C4H10N2	cyclobutane-1,3-diamine	16	6	InChI=1S/C4H10N2/c5-3-1-4(6)2-3/h3-4H,1-2,5-6H2	InChIKey=UYLSVYARXBFEKV-UHFFFAOYSA-N	148.8	Pred	5.8	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	178.608	179.682	234.73	291.72	349.842	408.597	467.678	526.878	586.072	645.161	704.092	762.841	821.377	879.701
NNC1CCC1	2136	86.138	C4H10N2	cyclobutylhydrazine	16	6	InChI=1S/C4H10N2/c5-6-4-2-1-3-4/h4,6H,1-3,5H2	InChIKey=HQFQTTNMBUPQAY-UHFFFAOYSA-N	137.81	Pred	-10.59	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	239.257	240.319	295.016	351.793	409.798	468.506	527.583	586.81	646.056	705.213	764.222	823.052	881.686	940.097
C(C1)NNC(C1)	2137	86.138	C4H10N2	hexahydropyridazine	16	6	InChI=1S/C4H10N2/c1-2-4-6-5-3-1/h5-6H,1-4H2	InChIKey=HTFFABIIOAKIBH-UHFFFAOYSA-N	163.75	Pred	7.3	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	213.94	215.051	272.235	331.685	392.486	454.062	516.053	578.228	640.43	702.565	764.562	826.385	888.011	949.425
CN(/C=C/N)C	2138	86.138	C4H10N2	N1,N1-dimethylethene-1,2-diamine	16	6	InChI=1S/C4H10N2/c1-6(2)4-3-5/h3-4H,5H2,1-2H3	InChIKey=ZOKQZNQOBOLHCA-UHFFFAOYSA-N	118.28	Pred	-36.13	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	195.976	197.003	249.478	303.701	358.966	414.828	470.988	527.25	583.5	639.639	695.613	751.403	806.978	862.324
CNC1CNC1	2139	86.138	C4H10N2	N-methylazetidin-3-amine	16	6	InChI=1S/C4H10N2/c1-5-4-2-6-3-4/h4-6H,2-3H2,1H3	InChIKey=NQPTWMKTGPWPMX-UHFFFAOYSA-N	136.94	Pred	0.04	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	235.671	236.729	291.223	347.772	405.538	463.988	522.786	581.725	640.661	699.502	758.188	816.694	874.98	933.05
N1CCNCC1	2140	86.138	C4H10N2	piperazine	16	6	InChI=1S/C4H10N2/c1-2-6-4-3-5-1/h5-6H,1-4H2	InChIKey=GLUUGHFHXGJENI-UHFFFAOYSA-N	146	Exp	106	Exp	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	185.169	186.256	242.274	300.551	360.177	420.584	481.402	542.406	603.443	664.411	725.238	785.895	846.357	906.6
NN1CCCC1	2141	86.138	C4H10N2	pyrrolidin-1-amine	16	6	InChI=1S/C4H10N2/c5-6-3-1-2-4-6/h1-5H2	InChIKey=SBMSLRMNBSMKQC-UHFFFAOYSA-N	130.57	Pred	-2.6	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	199.09	200.153	254.754	311.516	369.561	428.343	487.508	546.844	606.195	665.47	724.599	783.551	842.302	900.844
[H][C@@]1(N)CNCC1	2142	86.138	C4H10N2	pyrrolidin-3-amine	16	6	InChI=1S/C4H10N2/c5-4-1-2-6-3-4/h4,6H,1-3,5H2	InChIKey=NGXSWUFDCSEIOO-UHFFFAOYSA-N	156.33	Pred	19.24	Pred	N		4	10	0	0	0	0	0	0	0	2	0	0	0	0	0	158.551	159.622	214.519	271.535	329.8	388.787	448.145	507.663	567.196	626.65	685.949	745.074	804.002	862.705
C1C2(CC2)S1	2143	86.152	C4H6S	1-thiaspiro[2.2]pentane	11	5	InChI=1S/C4H6S/c1-2-4(1)3-5-4/h1-3H2	InChIKey=UEAXCBXOERCLDW-UHFFFAOYSA-N	90.52	Pred	-27.07	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	193.724	194.007	209.088	226.044	244.05	262.708	281.798	302.245	327.744	353.244	378.694	404.095	429.42	454.67
S1\C=C/CC1	2144	86.152	C4H6S	2,3-dihydrothiophene	11	5	InChI=1S/C4H6S/c1-2-4-5-3-1/h1,3H,2,4H2	InChIKey=OXBLVCZKDOZZOJ-UHFFFAOYSA-N	112.1	Exp	-47.53	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	133.618	133.903	149.286	166.66	185.169	204.401	224.096	245.186	271.353	297.534	323.683	349.789	375.831	401.803
CC(S1)=C1C	2145	86.152	C4H6S	2,3-dimethylthiirene	11	5	InChI=1S/C4H6S/c1-3-4(2)5-3/h1-2H3	InChIKey=KKXVALCSVHZKPN-UHFFFAOYSA-N	100.41	Pred	-33.96	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	176.587	176.817	189.096	203.05	217.968	233.506	249.451	266.754	289.11	311.458	333.763	356.016	378.195	400.296
S1C/C=C\C1	2146	86.152	C4H6S	2,5-dihydrothiophene	11	5	InChI=1S/C4H6S/c1-2-4-5-3-1/h1-2H,3-4H2	InChIKey=WURYWHAKEJHAOV-UHFFFAOYSA-N	122.4	Exp	-47.53	Pred	Y	(El-Sayed 2014)	4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	131.808	132.11	148.135	166.153	185.311	205.197	225.551	247.296	274.127	300.973	327.784	354.554	381.262	407.901
CCC1=CS1	2147	86.152	C4H6S	2-ethylthiirene	11	5	InChI=1S/C4H6S/c1-2-4-3-5-4/h3H,2H2,1H3	InChIKey=BXDXJUXOISBALM-UHFFFAOYSA-N	102.47	Pred	-39.62	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	202.206	202.438	214.817	228.941	244.053	259.809	275.975	293.507	316.088	338.674	361.211	383.698	406.112	428.461
C=CC1CS1	2148	86.152	C4H6S	2-vinylthiirane	11	5	InChI=1S/C4H6S/c1-2-4-3-5-4/h2,4H,1,3H2	InChIKey=JNUIIZUUNVYHCS-UHFFFAOYSA-N	92.58	Pred	-52.15	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	164.833	165.099	179.163	195.058	211.986	229.568	247.585	266.96	291.396	315.834	340.23	364.577	388.853	413.052
C1(CC2)C2S1	2149	86.152	C4H6S	5-thiabicyclo[2.1.0]pentane	11	5	InChI=1S/C4H6S/c1-2-4-3(1)5-4/h3-4H,1-2H2	InChIKey=OCCJARCDBFHTPL-UHFFFAOYSA-N	96.3	Pred	-39.45	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	188.727	189.028	205.047	223.064	242.199	262.034	282.312	303.966	330.684	357.402	384.077	410.7	437.256	463.733
S=C\C=C/C	2150	86.152	C4H6S	but-2-enethial	11	5	InChI=1S/C4H6S/c1-2-3-4-5/h2-4H,1H3	InChIKey=FJMXTQLPRLIAIZ-UHFFFAOYSA-N	34.35	Pred	-111.59	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	148.13	148.377	161.598	176.671	192.807	209.631	226.903	245.554	269.281	293.015	316.719	340.372	363.959	387.475
CC#CCS	2151	86.152	C4H6S	but-2-yne-1-thiol	11	5	InChI=1S/C4H6S/c1-2-3-4-5/h5H,4H2,1H3	InChIKey=DOTDYMADMQAALT-UHFFFAOYSA-N	124.29	Pred	-18.43	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	166.144	166.368	178.261	191.767	206.187	221.192	236.587	253.319	275.094	296.859	318.579	340.236	361.824	383.337
SCCC#C	2152	86.152	C4H6S	but-3-yne-1-thiol	11	5	InChI=1S/C4H6S/c1-2-3-4-5/h1,5H,3-4H2	InChIKey=BCBDIPGKPAERPG-UHFFFAOYSA-N	115.6	Pred	-50.53	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	198.715	198.958	211.838	226.401	241.911	258.024	274.523	292.374	315.268	338.147	360.987	383.766	406.469	429.1
SC(C#C)C	2153	86.152	C4H6S	but-3-yne-2-thiol	11	5	InChI=1S/C4H6S/c1-3-4(2)5/h1,4-5H,2H3	InChIKey=SDRKUIDKJINMKO-UHFFFAOYSA-N	101.32	Pred	-62.2	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	186.381	186.618	199.166	213.317	228.367	243.989	259.99	277.324	299.693	322.044	344.343	366.585	388.748	410.837
S/C=C\C=C	2154	86.152	C4H6S	buta-1,3-diene-1-thiol	11	5	InChI=1S/C4H6S/c1-2-3-4-5/h2-5H,1H2	InChIKey=AKLCQAMYTDNOFK-UHFFFAOYSA-N	112.84	Pred	-78.24	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	140.674	140.936	154.934	170.691	187.458	204.871	222.704	241.906	266.169	290.43	314.651	338.815	362.914	386.947
SC1CC=C1	2155	86.152	C4H6S	cyclobut-2-ene-1-thiol	11	5	InChI=1S/C4H6S/c5-4-2-1-3-4/h1-2,4-5H,3H2	InChIKey=JLVPZRJDDACMHD-UHFFFAOYSA-N	116.59	Pred	-66.13	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	176.894	177.166	191.735	208.121	225.527	243.564	262.004	281.793	306.633	331.453	356.225	380.928	405.563	430.118
C=CSC=C	2156	86.152	C4H6S	divinylsulfane	11	5	InChI=1S/C4H6S/c1-3-5-4-2/h3-4H,1-2H2	InChIKey=UIYCHXAGWOYNNA-UHFFFAOYSA-N	84	Exp	20	Exp	Y	(Irwin et al. 2012, DNP 2017)	4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	145.293	145.559	159.553	175.255	191.925	209.215	226.915	245.97	270.074	294.174	318.233	342.24	366.172	390.032
C#CSCC	2157	86.152	C4H6S	ethyl(ethynyl)sulfane	11	5	InChI=1S/C4H6S/c1-3-5-4-2/h1H,4H2,2H3	InChIKey=SUFGUGHOVHXSII-UHFFFAOYSA-N	101.38	Pred	-55.71	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	189.927	190.157	202.412	216.311	231.146	246.578	262.404	279.576	301.8	324.009	346.179	368.287	390.332	412.293
CC#CSC	2158	86.152	C4H6S	methyl(prop-1-yn-1-yl)sulfane	11	5	InChI=1S/C4H6S/c1-3-4-5-2/h1-2H3	InChIKey=FVFHHUSWPZZVQC-UHFFFAOYSA-N	110.27	Pred	-23.55	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	161.454	161.647	171.973	183.866	196.657	210.021	223.761	238.838	258.954	279.057	299.115	319.106	339.029	358.874
CSCC#C	2159	86.152	C4H6S	methyl(prop-2-yn-1-yl)sulfane	11	5	InChI=1S/C4H6S/c1-3-4-5-2/h1H,4H2,2H3	InChIKey=YTXIGMLQHXRSEC-UHFFFAOYSA-N	101.38	Pred	-55.71	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	197.835	198.058	209.883	223.3	237.607	252.481	267.722	284.286	305.892	327.471	349.004	370.463	391.856	413.165
C(=C)=CSC	2160	86.152	C4H6S	methyl(propa-1,2-dien-1-yl)sulfane	11	5	InChI=1S/C4H6S/c1-3-4-5-2/h4H,1H2,2H3	InChIKey=HZDGFJQLILOMHJ-UHFFFAOYSA-N	83.23	Pred	-93.17	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	1	0	0	150.552	150.778	162.739	176.298	190.754	205.782	221.186	237.922	259.689	281.443	303.144	324.777	346.344	367.826
CC(C)(CC)C	2161	86.178	C6H14	2,2-dimethylbutane	20	6	InChI=1S/C6H14/c1-5-6(2,3)4/h5H2,1-4H3	InChIKey=HNRMPXKDFBEGFZ-UHFFFAOYSA-N	49.7	Exp	-99	Exp	Y	(de Lacy Costello et al. 2014)	6	14	0	0	0	0	0	0	0	0	0	0	0	0	0	-10.163	-8.985	51.553	114.513	178.951	244.28	310.085	376.117	442.199	508.21	574.065	639.721	705.153	770.328
CC(C(C)C)C	2162	86.178	C6H14	2,3-dimethylbutane	20	6	InChI=1S/C6H14/c1-5(2)6(3)4/h5-6H,1-4H3	InChIKey=ZFFMLCVRJBZUDZ-UHFFFAOYSA-N	57.9	Exp	-128.8	Exp	Y	(Fuentes et al. 1996)	6	14	0	0	0	0	0	0	0	0	0	0	0	0	0	-4.583	-3.423	56.352	118.576	182.303	246.925	312.046	377.396	442.803	508.138	573.323	638.309	703.07	767.584
CC(CCC)C	2163	86.178	C6H14	2-methylpentane	20	6	InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3	InChIKey=AFABGHUZZDYHJO-UHFFFAOYSA-N	60.21	Exp	-153.6	Exp	Y	(Fuentes et al. 1996, Wheatley et al. 1997)	6	14	0	0	0	0	0	0	0	0	0	0	0	0	0	-6.03	-4.896	53.441	114.287	176.683	240.011	303.847	367.934	432.088	496.183	560.129	623.881	687.413	750.702
CC(CC)CC	2164	86.178	C6H14	3-methylpentane	20	6	InChI=1S/C6H14/c1-4-6(3)5-2/h6H,4-5H2,1-3H3	InChIKey=PFEOZHBOMNWTJB-UHFFFAOYSA-N	63.2	Exp	-162.9	Exp	Y	(Fuentes et al. 1996)	6	14	0	0	0	0	0	0	0	0	0	0	0	0	0	-4.026	-2.899	55.208	115.83	177.998	241.104	304.719	368.589	432.518	496.389	560.115	623.653	686.971	750.041
CCCCCC	2165	86.178	C6H14	hexane	20	6	InChI=1S/C6H14/c1-3-5-6-4-2/h3-6H2,1-2H3	InChIKey=VLKZOEOYAKHREP-UHFFFAOYSA-N	68.7	Exp	-95.3	Exp	Y	(Fuentes et al. 1996, Wheatley et al. 1997, DNP 2017)	6	14	0	0	0	0	0	0	0	0	0	0	0	0	0	-0.801	0.319	57.895	118.061	179.819	242.55	305.814	369.348	432.957	496.515	559.938	623.176	686.191	748.971
C[Si]1(CC1)C	2166	86.209	C4H10Si	1,1-dimethylsilirane	15	5	InChI=1S/C4H10Si/c1-5(2)3-4-5/h3-4H2,1-2H3	InChIKey=FCEOAGVSDADLCM-UHFFFAOYSA-N	13.16	Pred	-64.88	Pred	N		4	10	0	0	0	0	0	0	0	0	0	0	0	0	1	57.392	58.116	95.346	134.121	173.808	214.035	254.548	295.189	335.855	376.473	416.993	457.386	497.647	537.754
C(Cl)(F)(F)	2167	86.4658	CHClF2	chlorodifluoromethane	5	4	InChI=1S/CHClF2/c2-1(3)4/h1H	InChIKey=VOPWNXZWBYDODV-UHFFFAOYSA-N	-40.7	Exp	-157.4	Exp	N		1	1	0	0	0	1	2	0	0	0	0	0	0	0	0	-451.649	-451.443	-440.855	-429.984	-418.946	-407.806	-396.616	-385.399	-374.173	-362.951	-351.745	-340.554	-329.379	-318.223
ClC=CC#C	2168	86.518	C4H3Cl	1-chlorobut-1-en-3-yne	8	5	InChI=1S/C4H3Cl/c1-2-3-4-5/h1,3-4H	InChIKey=RUXGZTZCIAWIGG-UHFFFAOYSA-N	75.5	Pred	-68.04	Pred	N		4	3	0	0	0	1	0	0	0	0	0	0	0	0	0	254.429	254.487	257.581	261.043	264.771	268.702	272.79	276.982	281.265	285.599	289.975	294.376	298.802	303.239
C=C(C#C)Cl	2169	86.518	C4H3Cl	2-chlorobut-1-en-3-yne	8	5	InChI=1S/C4H3Cl/c1-3-4(2)5/h1H,2H2	InChIKey=KRSMTQBJRPTXRB-UHFFFAOYSA-N	58.96	Pred	-78.19	Pred	N		4	3	0	0	0	1	0	0	0	0	0	0	0	0	0	248.958	249.016	252.109	255.543	259.221	263.088	267.092	271.2	275.385	279.624	283.901	288.2	292.524	296.854
C=CC#CCl	2170	86.518	C4H3Cl	4-chlorobut-1-en-3-yne	8	5	InChI=1S/C4H3Cl/c1-2-3-4-5/h2H,1H2	InChIKey=MZBBMGQAWNJHOR-UHFFFAOYSA-N	75.26	Pred	-36.89	Pred	N		4	3	0	0	0	1	0	0	0	0	0	0	0	0	0	278.241	278.296	281.264	284.61	288.238	292.092	296.11	300.25	304.483	308.782	313.124	317.496	321.9	326.314
C(=C=O)[N+](=O)[O-]	2171	87.034	C2HNO3	2-nitroethen-1-one	7	6	InChI=1S/C2HNO3/c4-2-1-3(5)6/h1H	InChIKey=QURRWEMWCKISRF-UHFFFAOYSA-N	88.66	Pred	-28.36	Pred	N		2	1	0	0	0	0	0	0	0	1	3	0	0	0	0	-38.222	-37.885	-20.916	-3.745	13.512	30.796	48.076	65.319	82.522	99.674	116.769	133.803	150.788	167.713
[N-]=[N+]=NC(=O)O	2172	87.038	CHN3O2	carbonazidic acid	7	6	InChI=1S/CHN3O2/c2-4-3-1(5)6/h(H,5,6)	InChIKey=JRZBPELLUMBLQU-UHFFFAOYSA-N	398.92	Pred	165.38	Pred	N		1	1	0	0	0	0	0	0	0	3	2	0	0	0	0	23.713	24.196	48.34	72.649	96.957	121.21	145.367	169.401	193.322	217.121	240.791	264.352	287.794	311.122
C(#N)N[N+](=O)[O-]	2173	87.038	CHN3O2	N-nitrocyanamide	7	6	InChI=1S/CHN3O2/c2-1-3-4(5)6/h3H	InChIKey=ZNPKAOCQMDJBIK-UHFFFAOYSA-N	199.39	Pred	24.35	Pred	N		1	1	0	0	0	0	0	0	0	3	2	0	0	0	0	275.796	276.272	300.275	324.456	348.666	372.832	396.909	420.877	444.732	468.474	492.087	515.59	538.979	562.261
O=NCC(C)=O	2176	87.078	C3H5NO2	1-nitrosopropan-2-one	11	6	InChI=1S/C3H5NO2/c1-3(5)2-4-6/h2H2,1H3	InChIKey=XIOSHRWCAJCXKL-UHFFFAOYSA-N	79.56	Pred	-27.75	Pred	N		3	5	0	0	0	0	0	0	0	1	2	0	0	0	0	-62.564	-62	-33.121	-3.414	26.755	57.173	87.691	118.216	148.695	179.09	209.364	239.522	269.55	299.438
C=C(N)C(O)=O	2177	87.078	C3H5NO2	2-aminoacrylic acid	11	6	InChI=1S/C3H5NO2/c1-2(4)3(5)6/h1,4H2,(H,5,6)	InChIKey=UQBOJOOOTLPNST-UHFFFAOYSA-N	383.24	Pred	243.94	Pred	Y	(DNP 2017)	3	5	0	0	0	0	0	0	0	1	2	0	0	0	0	-223.744	-223.13	-191.859	-159.918	-127.607	-95.107	-62.545	-29.986	2.516	34.93	67.228	99.406	131.45	163.364
O=C1NCC1O	2178	87.078	C3H5NO2	3-hydroxyazetidin-2-one	11	6	InChI=1S/C3H5NO2/c5-2-1-4-3(2)6/h2,5H,1H2,(H,4,6)	InChIKey=BYBSZKOGUBQJEE-UHFFFAOYSA-N	271.61	Pred	74.05	Pred	N		3	5	0	0	0	0	0	0	0	1	2	0	0	0	0	-175.669	-175.019	-141.818	-107.722	-73.144	-38.319	-3.394	31.538	66.423	101.218	135.897	170.461	204.888	239.191
O=NC1COC1	2179	87.078	C3H5NO2	3-nitrosooxetane	11	6	InChI=1S/C3H5NO2/c5-4-3-1-6-2-3/h3H,1-2H2	InChIKey=JPYLOGJNGHUERD-UHFFFAOYSA-N	69.03	Pred	-35.29	Pred	N		3	5	0	0	0	0	0	0	0	1	2	0	0	0	0	75.271	75.923	109.22	143.568	178.493	213.725	249.094	284.495	319.859	355.144	390.327	425.386	460.318	495.121
[H][C@]1(C(O)=O)NC1	2180	87.078	C3H5NO2	aziridine-2-carboxylic acid	11	6	InChI=1S/C3H5NO2/c5-3(6)2-1-4-2/h2,4H,1H2,(H,5,6)	InChIKey=WBGBOXYJYPVLQJ-UHFFFAOYSA-N	388.8	Pred	286.32	Pred	N		3	5	0	0	0	0	0	0	0	1	2	0	0	0	0	-127.567	-126.957	-95.821	-63.761	-31.205	1.619	34.552	67.495	100.395	133.212	165.922	198.505	230.966	263.284
O=C=NCOC	2181	87.078	C3H5NO2	isocyanato(methoxy)methane	11	6	InChI=1S/C3H5NO2/c1-6-3-4-2-5/h3H2,1H3	InChIKey=HTVHSOYSKFBUGY-UHFFFAOYSA-N	93.11	Pred	-45.85	Pred	N		3	5	0	0	0	0	0	0	0	1	2	0	0	0	0	-208.024	-207.43	-177.056	-145.833	-114.131	-82.17	-50.095	-17.997	14.063	46.046	77.915	109.673	141.303	172.801
O=C1NOCC1	2182	87.078	C3H5NO2	isoxazolidin-3-one	11	6	InChI=1S/C3H5NO2/c5-3-1-2-6-4-3/h1-2H2,(H,4,5)	InChIKey=QXDOFVVNXBGLKK-UHFFFAOYSA-N	241.27	Pred	52.39	Pred	Y	(Wishart et al. 2013)	3	5	0	0	0	0	0	0	0	1	2	0	0	0	0	-126.46	-125.799	-91.937	-57.01	-21.487	14.354	50.347	86.38	122.391	158.323	194.16	229.877	265.478	300.944
O=C1NCCO1	2183	87.078	C3H5NO2	oxazolidin-2-one	11	6	InChI=1S/C3H5NO2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)	InChIKey=IZXIZTKNFFYFOF-UHFFFAOYSA-N	209.51	Pred	14.31	Pred	N		3	5	0	0	0	0	0	0	0	1	2	0	0	0	0	-259.562	-258.896	-224.936	-189.9	-154.261	-118.285	-82.152	-45.972	-9.809	26.291	62.289	98.177	133.943	169.583
NC(C1OC1)=O	2184	87.078	C3H5NO2	oxirane-2-carboxamide	11	6	InChI=1S/C3H5NO2/c4-3(5)2-1-6-2/h2H,1H2,(H2,4,5)	InChIKey=FMAZQSYXRGRESX-UHFFFAOYSA-N	225.75	Pred	33	Exp	N		3	5	0	0	0	0	0	0	0	1	2	0	0	0	0	-155.652	-155.029	-123.196	-90.462	-57.229	-23.734	9.877	43.504	77.099	110.607	144.011	177.295	210.452	243.485
[N-]=[N+]=NCCO	2185	87.082	C2H5N3O	2-azidoethan-1-ol	11	6	InChI=1S/C2H5N3O/c3-5-4-1-2-6/h6H,1-2H2	InChIKey=BSULWPSUVMOMAN-UHFFFAOYSA-N	383.14	Pred	153.09	Pred	N		2	5	0	0	0	0	0	0	0	3	1	0	0	0	0	230.652	231.421	270.532	310.558	351.061	391.789	432.573	473.318	513.967	554.478	594.824	635	675.002	714.821
N=C(N)NC=O	2186	87.082	C2H5N3O	N-carbamimidoylformamide	11	6	InChI=1S/C2H5N3O/c3-2(4)5-1-6/h1H,(H4,3,4,5,6)	InChIKey=XEBPBJPZBUSUEO-UHFFFAOYSA-N	277.75	Pred	91.71	Pred	N		2	5	0	0	0	0	0	0	0	3	1	0	0	0	0	20.225	21.021	61.458	102.758	144.502	186.452	228.441	270.383	312.23	353.931	395.463	436.831	478.019	519.028
N\1=N\NNC/1N	2188	87.086	CH5N5	2,5-dihydro-1H-tetrazol-5-amine	11	6	InChI=1S/CH5N5/c2-1-3-5-6-4-1/h1H,2H2,(H,3,6)(H,4,5)	InChIKey=IPXIYAKSOSBXGA-UHFFFAOYSA-N	268.81	Pred	89.82	Pred	N		1	5	0	0	0	0	0	0	0	5	0	0	0	0	0	383.2	384.168	433.546	484.097	535.227	586.604	638.016	689.351	740.538	791.542	842.324	892.892	943.229	993.341
FC12C(N2)CC1	2189	87.0974	C4H6FN	1-fluoro-5-azabicyclo[2.1.0]pentane	12	6	InChI=1S/C4H6FN/c5-4-2-1-3(4)6-4/h3,6H,1-2H2	InChIKey=XBJMDPHRWKHTKS-UHFFFAOYSA-N	82.27	Pred	-17.51	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	127.397	128.018	160.08	193.404	227.459	261.935	296.636	331.431	366.246	401.029	435.735	470.349	504.86	539.267
NC(F)(CC#C)	2190	87.0974	C4H6FN	1-fluorobut-3-yn-1-amine	12	6	InChI=1S/C4H6FN/c1-2-3-4(5)6/h1,4H,3,6H2	InChIKey=DBRSHQUJOYJMEZ-UHFFFAOYSA-N	83.9	Pred	-43.59	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	60.511	61.071	89.738	119.404	149.677	180.318	211.152	242.075	273.023	303.942	334.789	365.555	396.228	426.792
NC(CF)(C#C)	2191	87.0974	C4H6FN	1-fluorobut-3-yn-2-amine	12	6	InChI=1S/C4H6FN/c1-2-4(6)3-5/h1,4H,3,6H2	InChIKey=RAAGYTBQORZLIE-UHFFFAOYSA-N	83.9	Pred	-43.59	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	104.106	104.66	133.075	162.495	192.521	222.915	253.513	284.2	314.912	345.593	376.207	406.743	437.185	467.513
NC(F)(C1)(C=C1)	2192	87.0974	C4H6FN	1-fluorocyclobut-2-en-1-amine	12	6	InChI=1S/C4H6FN/c5-4(6)2-1-3-4/h1-2H,3,6H2	InChIKey=WQSCJIBDSYRGJN-UHFFFAOYSA-N	86.78	Pred	-39.19	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	37.851	38.45	69.201	101.038	133.513	166.355	199.386	232.5	265.627	298.708	331.717	364.631	397.443	430.148
CNC(F)(C#C)	2193	87.0974	C4H6FN	1-fluoro-N-methylprop-2-yn-1-amine	12	6	InChI=1S/C4H6FN/c1-3-4(5)6-2/h1,4,6H,2H3	InChIKey=REDZLZRZGKKHPZ-UHFFFAOYSA-N	64.36	Pred	-64.59	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	107.091	107.641	135.804	164.988	194.797	224.983	255.366	285.849	316.353	346.828	377.231	407.554	437.777	467.892
FC(C)C1=CN1	2194	87.0974	C4H6FN	2-(1-fluoroethyl)-1H-azirine	12	6	InChI=1S/C4H6FN/c1-3(5)4-2-6-4/h2-3,6H,1H3	InChIKey=VTZHQJIDOXWKHT-UHFFFAOYSA-N	86.74	Pred	-37.63	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	175.247	175.812	204.709	234.67	265.265	296.231	327.395	358.643	389.9	421.12	452.259	483.309	514.257	545.089
FC(C1CN1)=C	2195	87.0974	C4H6FN	2-(1-fluorovinyl)aziridine	12	6	InChI=1S/C4H6FN/c1-3(5)4-2-6-4/h4,6H,1-2H2	InChIKey=RYPJMNBOGOGKOS-UHFFFAOYSA-N	84.77	Pred	-47.32	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	66.546	67.118	96.661	127.372	158.787	190.613	222.665	254.821	287.002	319.158	351.239	383.24	415.144	446.935
FCCC1=CN1	2196	87.0974	C4H6FN	2-(2-fluoroethyl)-1H-azirine	12	6	InChI=1S/C4H6FN/c5-2-1-4-3-6-4/h3,6H,1-2H2	InChIKey=VPFUJSRZINBYCU-UHFFFAOYSA-N	101.35	Pred	-25.86	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	184.557	185.121	214.072	244.162	274.935	306.118	337.518	369.019	400.543	432.036	463.454	494.792	526.021	557.149
FC=CC1CN1	2197	87.0974	C4H6FN	2-(2-fluorovinyl)aziridine	12	6	InChI=1S/C4H6FN/c5-2-1-4-3-6-4/h1-2,4,6H,3H2	InChIKey=FJYWTNCATMPVMS-UHFFFAOYSA-N	100.7	Pred	-37.35	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	78.075	78.656	108.67	139.878	171.815	204.185	236.793	269.52	302.279	335.016	367.688	400.279	432.781	465.17
CC(N1)=C1CF	2198	87.0974	C4H6FN	2-(fluoromethyl)-3-methyl-1H-azirine	12	6	InChI=1S/C4H6FN/c1-3-4(2-5)6-3/h6H,2H2,1H3	InChIKey=RCWBKPBHKAXZMW-UHFFFAOYSA-N	99.29	Pred	-20.2	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	171.025	171.571	199.58	228.658	258.383	288.496	318.817	349.239	379.675	410.079	440.412	470.65	500.796	530.824
FC(N1)=C1CC	2199	87.0974	C4H6FN	2-ethyl-3-fluoro-1H-azirine	12	6	InChI=1S/C4H6FN/c1-2-3-4(5)6-3/h6H,2H2,1H3	InChIKey=JAEHHURHROQPEG-UHFFFAOYSA-N	99.29	Pred	-20.2	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	204.309	204.858	233.116	262.414	292.354	322.665	353.19	383.805	414.438	445.042	475.574	506.024	536.367	566.605
FC1C2(CC2)N1	2200	87.0974	C4H6FN	2-fluoro-1-azaspiro[2.2]pentane	12	6	InChI=1S/C4H6FN/c5-3-4(6-3)1-2-4/h3,6H,1-2H2	InChIKey=HMZWCZSHDNECBG-UHFFFAOYSA-N	82.27	Pred	-17.51	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	122.744	123.353	154.498	186.855	219.916	253.383	287.07	320.851	354.649	388.41	422.095	455.699	489.191	522.578
FC1(C=C)CN1	2201	87.0974	C4H6FN	2-fluoro-2-vinylaziridine	12	6	InChI=1S/C4H6FN/c1-2-4(5)3-6-4/h2,6H,1,3H2	InChIKey=ABEFTJBLAXHRAM-UHFFFAOYSA-N	78.48	Pred	-30.23	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	74.469	75.061	105.42	136.893	169.032	201.563	234.299	267.133	299.981	332.794	365.537	398.189	430.736	463.176
FC1C(C=C)N1	2202	87.0974	C4H6FN	2-fluoro-3-vinylaziridine	12	6	InChI=1S/C4H6FN/c1-2-3-4(5)6-3/h2-4,6H,1H2	InChIKey=VJERAAYOPOWPBY-UHFFFAOYSA-N	84.35	Pred	-42.58	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	80.509	81.1	111.435	142.93	175.126	207.732	240.562	273.492	306.452	339.376	372.232	405.006	437.678	470.245
FC1CC2C1N2	2203	87.0974	C4H6FN	2-fluoro-5-azabicyclo[2.1.0]pentane	12	6	InChI=1S/C4H6FN/c5-2-1-3-4(2)6-3/h2-4,6H,1H2	InChIKey=CTDPCEHBVHRZNZ-UHFFFAOYSA-N	88.11	Pred	-29.88	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	132.727	133.347	165.461	198.887	233.072	267.694	302.552	337.51	372.493	407.438	442.317	477.107	511.79	546.365
NC(C(F)C#C)	2204	87.0974	C4H6FN	2-fluorobut-3-yn-1-amine	12	6	InChI=1S/C4H6FN/c1-2-4(5)3-6/h1,4H,3,6H2	InChIKey=MBKRIJSVILJQPP-UHFFFAOYSA-N	83.9	Pred	-43.59	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	95.36	95.91	124.094	153.286	183.094	213.274	243.659	274.143	304.649	335.128	365.543	395.876	426.112	456.25
NC(F)(C)(C#C)	2205	87.0974	C4H6FN	2-fluorobut-3-yn-2-amine	12	6	InChI=1S/C4H6FN/c1-3-4(2,5)6/h1H,6H2,2H3	InChIKey=HNDGZJAPZKDEKK-UHFFFAOYSA-N	74.07	Pred	-37.75	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	70.715	71.271	99.617	128.819	158.531	188.538	218.695	248.916	279.137	309.309	339.405	369.401	399.302	429.083
NC(C1)(C(F)=C1)	2206	87.0974	C4H6FN	2-fluorocyclobut-2-en-1-amine	12	6	InChI=1S/C4H6FN/c5-3-1-2-4(3)6/h1,4H,2,6H2	InChIKey=ZOWPNYYNTBGBJG-UHFFFAOYSA-N	97.52	Pred	-41.74	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	61.125	61.721	92.248	123.893	156.206	188.92	221.84	254.867	287.915	320.935	353.885	386.75	419.512	452.177
NC(C1)(C=C1F)	2207	87.0974	C4H6FN	3-fluorocyclobut-2-en-1-amine	12	6	InChI=1S/C4H6FN/c5-3-1-4(6)2-3/h1,4H,2,6H2	InChIKey=LPCQZLIBKOXJIX-UHFFFAOYSA-N	97.52	Pred	-41.74	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	59.296	59.891	90.362	121.953	154.206	186.852	219.714	252.677	285.659	318.609	351.492	384.29	416.99	449.581
CNC(C#CF)	2208	87.0974	C4H6FN	3-fluoro-N-methylprop-2-yn-1-amine	12	6	InChI=1S/C4H6FN/c1-6-4-2-3-5/h6H,4H2,1H3	InChIKey=OSGNSKYTAIYHOK-UHFFFAOYSA-N	88.66	Pred	-20.43	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	147.469	147.993	174.749	202.528	230.95	259.771	288.809	317.966	347.153	376.32	405.43	434.465	463.408	492.25
FC1C2(C1)CN2	2209	87.0974	C4H6FN	4-fluoro-1-azaspiro[2.2]pentane	12	6	InChI=1S/C4H6FN/c5-3-1-4(3)2-6-4/h3,6H,1-2H2	InChIKey=GKWRIBLNJZHZBR-UHFFFAOYSA-N	82.27	Pred	-17.51	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	135.835	136.439	167.582	199.942	233.011	266.503	300.213	334.023	367.857	401.656	435.381	469.018	502.559	535.983
NC(CC#CF)	2210	87.0974	C4H6FN	4-fluorobut-3-yn-1-amine	12	6	InChI=1S/C4H6FN/c5-3-1-2-4-6/h2,4,6H2	InChIKey=OGAGIUTXYSWVBW-UHFFFAOYSA-N	107.5	Pred	0.37	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	124.468	125	152.257	180.505	209.372	238.626	268.094	297.67	327.285	356.88	386.412	415.872	445.237	474.505
NC(C)(C#CF)	2211	87.0974	C4H6FN	4-fluorobut-3-yn-2-amine	12	6	InChI=1S/C4H6FN/c1-4(6)2-3-5/h4H,6H2,1H3	InChIKey=PJBBFCIAEPCTLH-UHFFFAOYSA-N	93.03	Pred	-11.36	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	123.654	124.188	151.601	179.93	208.825	238.074	267.518	297.052	326.608	356.136	385.603	414.985	444.276	473.464
NC(C1F)(C=C1)	2212	87.0974	C4H6FN	4-fluorocyclobut-2-en-1-amine	12	6	InChI=1S/C4H6FN/c5-3-1-2-4(3)6/h1-4H,6H2	InChIKey=APCDDLATJFWYOG-UHFFFAOYSA-N	92.58	Pred	-51.57	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	64.986	65.582	96.087	127.716	160.024	192.719	225.631	258.64	291.665	324.666	357.589	390.429	423.168	455.798
C(F)NC(C#C)	2213	87.0974	C4H6FN	N-(fluoromethyl)prop-2-yn-1-amine	12	6	InChI=1S/C4H6FN/c1-2-3-6-4-5/h1,6H,3-4H2	InChIKey=RSHKXRRQAJJITB-UHFFFAOYSA-N	79.47	Pred	-52.68	Pred	N		4	6	0	0	0	0	1	0	0	1	0	0	0	0	0	102.745	103.3	131.806	161.416	191.696	222.381	253.294	284.315	315.364	346.395	377.367	408.255	439.049	469.741
NC(C1)(C1)C(O)	2224	87.122	C4H9NO	(1-aminocyclopropyl)methanol	15	6	InChI=1S/C4H9NO/c5-4(3-6)1-2-4/h6H,1-3,5H2	InChIKey=OBMKZINZPBARIK-UHFFFAOYSA-N	165.43	Pred	15.27	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	28.379	29.303	76.461	125.196	174.844	225.001	275.399	325.879	376.334	426.686	476.889	526.919	576.756	626.395
NC1C(CO)C1	2225	87.122	C4H9NO	(2-aminocyclopropyl)methanol	15	6	InChI=1S/C4H9NO/c5-4-1-3(4)2-6/h3-4,6H,1-2,5H2	InChIKey=YACWILRABGNJKG-UHFFFAOYSA-N	170.5	Pred	2.68	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	34.528	35.45	82.671	131.496	181.258	231.549	282.098	332.741	383.361	433.896	484.275	534.492	584.521	634.351
NCOCC=C	2226	87.122	C4H9NO	(allyloxy)methanamine	15	6	InChI=1S/C4H9NO/c1-2-3-6-4-5/h2H,1,3-5H2	InChIKey=HJJGAGWUZBGGCB-UHFFFAOYSA-N	110.86	Pred	-41.76	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	21.326	22.21	67.533	114.465	162.354	210.795	259.519	308.352	357.178	405.923	454.53	502.971	551.235	599.299
NCC1(CC1)O	2227	87.122	C4H9NO	1-(aminomethyl)cyclopropan-1-ol	15	6	InChI=1S/C4H9NO/c5-3-4(6)1-2-4/h6H,1-3,5H2	InChIKey=JXJORHGRCCODBV-UHFFFAOYSA-N	148.22	Pred	10.24	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	27.116	28.05	75.844	125.204	175.472	226.241	277.259	328.356	379.434	430.405	481.225	531.879	582.335	632.6
O=C(C)CNC	2228	87.122	C4H9NO	1-(methylamino)propan-2-one	15	6	InChI=1S/C4H9NO/c1-4(6)3-5-2/h5H,3H2,1-2H3	InChIKey=UNCPWMREXAOVOD-UHFFFAOYSA-N	115.74	Pred	-40.91	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-53.795	-52.898	-7.042	40.438	88.879	137.874	187.148	236.528	285.895	335.18	384.32	433.29	482.081	530.666
N1CCCCO1	2229	87.122	C4H9NO	1,2-oxazinane	15	6	InChI=1S/C4H9NO/c1-2-4-6-5-3-1/h5H,1-4H2	InChIKey=OZQGLZFAWYKKLQ-UHFFFAOYSA-N	134.07	Pred	-15.24	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	66.994	67.983	118.669	171.348	225.197	279.723	334.605	389.645	444.711	499.712	554.584	609.307	663.85	718.208
NCC(C=C)O	2230	87.122	C4H9NO	1-aminobut-3-en-2-ol	15	6	InChI=1S/C4H9NO/c1-2-4(6)3-5/h2,4,6H,1,3,5H2	InChIKey=VEPSIZZAILVTSD-UHFFFAOYSA-N	151.46	Pred	-18.11	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	5.64	6.542	52.619	100.216	148.71	197.72	246.986	296.337	345.674	394.918	444.012	492.943	541.687	590.233
NCC(CC)=O	2231	87.122	C4H9NO	1-aminobutan-2-one	15	6	InChI=1S/C4H9NO/c1-2-4(6)3-5/h2-3,5H2,1H3	InChIKey=QCWWEZIJUCPALZ-UHFFFAOYSA-N	133.78	Pred	-20.34	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-62.511	-61.638	-16.988	29.248	76.43	124.158	172.156	220.267	268.36	316.37	364.237	411.943	459.463	506.788
CCON1CC1	2232	87.122	C4H9NO	1-ethoxyaziridine	15	6	InChI=1S/C4H9NO/c1-2-6-5-3-4-5/h2-4H2,1H3	InChIKey=BHIKNXOXDDZNJT-UHFFFAOYSA-N	88.07	Pred	-42	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	146.761	147.669	194.306	242.622	291.914	341.753	391.853	442.047	492.221	542.287	592.213	641.958	691.515	740.864
NC(OCC)=C	2233	87.122	C4H9NO	1-ethoxyethen-1-amine	15	6	InChI=1S/C4H9NO/c1-3-6-4(2)5/h2-3,5H2,1H3	InChIKey=OAANSFFQHHZZNC-UHFFFAOYSA-N	104.39	Pred	-50.63	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-12.391	-11.511	33.586	80.149	127.57	175.471	223.6	271.809	319.983	368.058	415.979	463.721	511.28	558.637
CON1CCC1	2234	87.122	C4H9NO	1-methoxyazetidine	15	6	InChI=1S/C4H9NO/c1-6-5-3-2-4-5/h2-4H2,1H3	InChIKey=JQTQMHYPWWNECG-UHFFFAOYSA-N	90.31	Pred	-43.1	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	123.381	124.322	172.535	222.537	273.572	325.186	377.088	429.099	481.093	532.992	584.749	636.334	687.729	738.919
NC1(OC)CC1	2235	87.122	C4H9NO	1-methoxycyclopropan-1-amine	15	6	InChI=1S/C4H9NO/c1-6-4(5)2-3-4/h2-3,5H2,1H3	InChIKey=WTLDDMZDICPROB-UHFFFAOYSA-N	104.15	Pred	-21.92	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	56.381	57.3	104.353	152.966	202.475	252.493	302.744	353.075	403.374	453.572	503.617	553.486	603.158	652.63
NC(OC)=CC	2236	87.122	C4H9NO	1-methoxyprop-1-en-1-amine	15	6	InChI=1S/C4H9NO/c1-3-4(5)6-2/h3H,5H2,1-2H3	InChIKey=QZDQUYCPYKSMKX-UHFFFAOYSA-N	113.45	Pred	-49.64	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-4.71	-3.817	41.685	88.643	136.462	184.77	233.318	281.944	330.545	379.046	427.397	475.577	523.571	571.363
NC(OC)C=C	2237	87.122	C4H9NO	1-methoxyprop-2-en-1-amine	15	6	InChI=1S/C4H9NO/c1-3-4(5)6-2/h3-4H,1,5H2,2H3	InChIKey=HQQWMTKJXGQBTE-UHFFFAOYSA-N	96.47	Pred	-53.46	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	24.117	25.024	71.272	119.062	167.766	216.989	266.47	316.049	365.608	415.076	464.395	513.548	562.518	611.285
OC1CN(C)C1	2238	87.122	C4H9NO	1-methylazetidin-3-ol	15	6	InChI=1S/C4H9NO/c1-5-2-4(6)3-5/h4,6H,2-3H2,1H3	InChIKey=IJVQAJHYYRVZNE-UHFFFAOYSA-N	139.37	Pred	-11.61	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	37.044	37.962	84.964	133.671	183.361	233.607	284.114	334.72	385.304	435.781	486.113	536.268	586.24	636
O=NCCCC	2239	87.122	C4H9NO	1-nitrosobutane	15	6	InChI=1S/C4H9NO/c1-2-3-4-5-6/h2-4H2,1H3	InChIKey=VVGONFMJWMFEMZ-UHFFFAOYSA-N	55.52	Pred	-54.1	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	96.572	97.468	143.528	191.264	239.993	289.295	338.89	388.592	438.292	487.908	537.386	586.693	635.821	684.752
OCCN1CC1	2240	87.122	C4H9NO	2-(aziridin-1-yl)ethan-1-ol	15	6	InChI=1S/C4H9NO/c6-4-3-5-1-2-5/h6H,1-4H2	InChIKey=VYONOYYDEFODAJ-UHFFFAOYSA-N	168	Exp	-4.34	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	73.558	74.462	120.758	168.721	217.657	267.136	316.877	366.716	416.53	466.246	515.815	565.209	614.411	663.414
NCCOC=C	2241	87.122	C4H9NO	2-(vinyloxy)ethan-1-amine	15	6	InChI=1S/C4H9NO/c1-2-6-4-3-5/h2H,1,3-5H2	InChIKey=CEYHHQSTMVVZQP-UHFFFAOYSA-N	110.86	Pred	-41.76	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	38.315	39.19	84.038	130.488	177.89	225.834	274.063	322.399	370.726	418.965	467.069	515.012	562.768	610.334
NC(CO)C=C	2242	87.122	C4H9NO	2-aminobut-3-en-1-ol	15	6	InChI=1S/C4H9NO/c1-2-4(5)3-6/h2,4,6H,1,3,5H2	InChIKey=RKBAYXYCMQLBCZ-UHFFFAOYSA-N	158.53	Pred	-16.05	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	10.372	11.271	57.253	104.751	153.149	202.056	251.22	300.473	349.702	398.844	447.838	496.662	545.31	593.752
NC(C1)C(O)(C1)	2243	87.122	C4H9NO	2-aminocyclobutan-1-ol	15	6	InChI=1S/C4H9NO/c5-3-1-2-4(3)6/h3-4,6H,1-2,5H2	InChIKey=WXKBWWIWJCCING-UHFFFAOYSA-N	165.56	Pred	-0.52	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-9.289	-8.34	40.34	90.739	142.132	194.085	246.317	298.653	350.975	403.212	455.298	507.23	558.964	610.51
CCN1CCO1	2244	87.122	C4H9NO	2-ethyl-1,2-oxazetidine	15	6	InChI=1S/C4H9NO/c1-2-5-3-4-6-5/h2-4H2,1H3	InChIKey=QRHBGWJMTVAYGQ-UHFFFAOYSA-N	95.93	Pred	-39.3	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	136.91	137.847	185.851	235.653	286.497	337.932	389.664	441.501	493.332	545.07	596.67	648.092	699.334	750.367
NC1C(OC)C1	2245	87.122	C4H9NO	2-methoxycyclopropan-1-amine	15	6	InChI=1S/C4H9NO/c1-6-4-2-3(4)5/h3-4H,2,5H2,1H3	InChIKey=PHESTWQJVUANKG-UHFFFAOYSA-N	109.8	Pred	-34.34	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	68.251	69.17	116.288	165.021	214.698	264.904	315.376	365.935	416.478	466.923	517.222	567.346	617.282	667.023
O=NCC(C)C	2246	87.122	C4H9NO	2-methyl-1-nitrosopropane	15	6	InChI=1S/C4H9NO/c1-4(2)3-5-6/h4H,3H2,1-2H3	InChIKey=SNQJKKSKNGYXET-UHFFFAOYSA-N	39.9	Pred	-66.16	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	95.094	96	142.419	190.436	239.394	288.89	338.653	388.513	438.355	488.096	537.695	587.122	636.362	685.397
CN1CCCO1	2247	87.122	C4H9NO	2-methylisoxazolidine	15	6	InChI=1S/C4H9NO/c1-5-3-2-4-6-5/h2-4H2,1H3	InChIKey=LKRPQZOVEFZODS-UHFFFAOYSA-N	98.14	Pred	-40.41	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	75.494	76.454	125.601	176.618	228.732	281.467	334.52	387.702	440.892	493.995	546.958	599.765	652.388	704.806
O=NC(C)CC	2248	87.122	C4H9NO	2-nitrosobutane	15	6	InChI=1S/C4H9NO/c1-3-4(2)5-6/h4H,3H2,1-2H3	InChIKey=GRFXXWWBAWFSRF-UHFFFAOYSA-N	39.9	Pred	-66.16	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	98.255	99.16	145.513	193.47	242.382	291.831	341.551	391.372	441.175	490.883	540.447	589.841	639.053	688.058
NC(C(C)=O)C	2249	87.122	C4H9NO	3-aminobutan-2-one	15	6	InChI=1S/C4H9NO/c1-3(5)4(2)6/h3H,5H2,1-2H3	InChIKey=OLYWGXUJESDUAC-UHFFFAOYSA-N	119.92	Pred	-31.88	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-79.318	-78.43	-32.956	14.037	61.921	110.323	158.969	207.714	256.431	305.056	353.531	401.837	449.957	497.878
N[C@](C[C@]1(O)[H])(C1)[H]	2250	87.122	C4H9NO	3-aminocyclobutan-1-ol	15	6	InChI=1S/C4H9NO/c5-3-1-4(6)2-3/h3-4,6H,1-2,5H2	InChIKey=JLUZCHOYSPEHES-UHFFFAOYSA-N	165.56	Pred	-0.52	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-15.304	-14.35	34.532	85.084	136.609	188.674	241.005	293.429	345.844	398.157	450.328	502.328	554.148	605.766
COC1CNC1	2251	87.122	C4H9NO	3-methoxyazetidine	15	6	InChI=1S/C4H9NO/c1-6-4-2-5-3-4/h4-5H,2-3H2,1H3	InChIKey=AVPAYFOQPGPSCC-UHFFFAOYSA-N	117.85	Pred	-20.74	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	58.356	59.292	107.284	157.087	207.949	259.413	311.178	363.06	414.938	466.733	518.383	569.871	621.179	672.28
OC1(C)CNC1	2252	87.122	C4H9NO	3-methylazetidin-3-ol	15	6	InChI=1S/C4H9NO/c1-4(6)2-5-3-4/h5-6H,2-3H2,1H3	InChIKey=LDLAEUFQUOXALI-UHFFFAOYSA-N	149.39	Pred	19.71	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	7.706	8.651	57.009	107.019	157.977	209.469	261.212	313.047	364.855	416.558	468.115	519.491	570.678	621.66
NC1(C)COC1	2253	87.122	C4H9NO	3-methyloxetan-3-amine	15	6	InChI=1S/C4H9NO/c1-4(5)2-6-3-4/h2-3,5H2,1H3	InChIKey=NQVWMPOQWBDSAI-UHFFFAOYSA-N	111.81	Pred	-19.27	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	36.4	37.352	86.012	136.319	187.586	239.377	291.436	343.58	395.701	447.727	499.599	551.296	602.812	654.115
O=CCCCN	2254	87.122	C4H9NO	4-aminobutanal	15	6	InChI=1S/C4H9NO/c5-3-1-2-4-6/h4H,1-3,5H2	InChIKey=DZQLQEYLEYWJIB-UHFFFAOYSA-N	146.85	Pred	-20.49	Pred	Y	(Irwin et al. 2012, ExPaSy 2015)	4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-29.025	-28.14	17.262	64.323	112.382	161.017	209.949	259.004	308.06	357.042	405.879	454.567	503.072	551.376
[H][C@]1(CO)NCC1	2255	87.122	C4H9NO	azetidin-2-ylmethanol	15	6	InChI=1S/C4H9NO/c6-3-4-1-2-5-4/h4-6H,1-3H2	InChIKey=FTWWNKCHSPDIQW-UHFFFAOYSA-N	177.72	Pred	16.03	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	23.032	23.952	71.111	120.062	170.059	220.65	271.534	322.534	373.533	424.444	475.211	525.816	576.233	626.456
OCC1CNC1	2256	87.122	C4H9NO	azetidin-3-ylmethanol	15	6	InChI=1S/C4H9NO/c6-3-4-1-5-2-4/h4-6H,1-3H2	InChIKey=GNVWVYIAQBJHGV-UHFFFAOYSA-N	177.72	Pred	16.03	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	33.968	34.879	81.738	130.383	180.067	230.346	280.917	331.604	382.287	432.884	483.339	533.631	583.735	633.651
C/C(CC)=N\O	2257	87.122	C4H9NO	butan-2-one oxime	15	6	InChI=1S/C4H9NO/c1-3-4(2)5-6/h6H,3H2,1-2H3	InChIKey=WHIVNJATOVLWBW-UHFFFAOYSA-N	152.5	Exp	-29.5	Exp	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	31.086	31.98	77.724	124.981	173.117	221.764	270.653	319.627	368.573	417.415	466.109	514.624	562.958	611.083
CCCC(N)=O	2258	87.122	C4H9NO	butyramide	15	6	InChI=1S/C4H9NO/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)	InChIKey=DNSISZSEWVHGLH-UHFFFAOYSA-N	216	Exp	114.8	Exp	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-145.618	-144.724	-98.884	-51.471	-3.113	45.781	94.946	144.212	193.47	242.635	291.662	340.53	389.209	437.698
NCOC1CC1	2259	87.122	C4H9NO	cyclopropoxymethanamine	15	6	InChI=1S/C4H9NO/c5-3-6-4-1-2-4/h4H,1-3,5H2	InChIKey=WIJPBLMGAUAQRN-UHFFFAOYSA-N	116.62	Pred	-30.23	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	44.937	45.85	92.712	141.267	190.813	240.919	291.304	341.795	392.271	442.661	492.911	542.989	592.89	642.595
CC(C(N)=O)C	2260	87.122	C4H9NO	isobutyramide	15	6	InChI=1S/C4H9NO/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)	InChIKey=WFKAJVHLWXSISD-UHFFFAOYSA-N	218	Exp	128	Exp	Y	(Maskey et al. 2004, Gu et al. 2013)	4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-148.262	-147.362	-101.183	-53.486	-4.889	44.218	93.579	143.029	192.461	241.799	290.987	340.008	388.845	437.489
N1CCOCC1	2261	87.122	C4H9NO	morpholine	15	6	InChI=1S/C4H9NO/c1-3-6-4-2-5-1/h5H,1-4H2	InChIKey=YNAVUWVOSKDBBP-UHFFFAOYSA-N	128	Exp	-4.8	Exp	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	27.663	28.816	87.762	148.711	210.839	273.653	336.824	400.159	463.523	526.824	590.001	653.025	715.879	778.532
CC(N(C)C)=O	2262	87.122	C4H9NO	N,N-dimethylacetamide	15	6	InChI=1S/C4H9NO/c1-4(6)5(2)3/h1-3H3	InChIKey=FXHOOIRPVKKKFG-UHFFFAOYSA-N	138.25	Pred	-28.45	Pred	Y	(de Lacy Costello et al. 2014, El-Sayed 2014)	4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-89.12	-88.205	-41.506	6.748	55.921	105.627	155.596	205.658	255.704	305.653	355.454	405.081	454.523	503.761
CN(OC=C)C	2263	87.122	C4H9NO	N,N-dimethyl-O-vinylhydroxylamine	15	6	InChI=1S/C4H9NO/c1-4-6-5(2)3/h4H,1H2,2-3H3	InChIKey=YXBSSMUABXJRJI-UHFFFAOYSA-N	69.93	Pred	-79.11	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	107.976	108.858	154.112	200.889	248.562	296.737	345.153	393.651	442.117	490.482	538.689	586.722	634.567	682.211
CN(OC)C=C	2264	87.122	C4H9NO	N,O-dimethyl-N-vinylhydroxylamine	15	6	InChI=1S/C4H9NO/c1-4-5(2)6-3/h4H,1H2,2-3H3	InChIKey=KOVKREMDGMTCAX-UHFFFAOYSA-N	69.93	Pred	-79.11	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	117.459	118.359	164.501	212.18	260.757	309.847	359.177	408.589	457.969	507.25	556.377	605.321	654.086	702.639
CN(O)CC=C	2265	87.122	C4H9NO	N-allyl-N-methylhydroxylamine	15	6	InChI=1S/C4H9NO/c1-3-4-5(2)6/h3,6H,1,4H2,2H3	InChIKey=VGNALWKWKNOBQP-UHFFFAOYSA-N	218.15	Pred	6.54	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	99.067	99.968	146.193	193.937	242.583	291.734	341.137	390.619	440.079	489.444	538.655	587.689	636.544	685.197
C=CCNOC	2266	87.122	C4H9NO	N-allyl-O-methylhydroxylamine	15	6	InChI=1S/C4H9NO/c1-3-4-5-6-2/h3,5H,1,4H2,2H3	InChIKey=BYJRDCYSJQJVJP-UHFFFAOYSA-N	92.12	Pred	-62.53	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	115.338	116.21	160.973	207.382	254.755	302.689	350.907	399.229	447.545	495.773	543.859	591.781	639.518	687.06
CC(NCC)=O	2267	87.122	C4H9NO	N-ethylacetamide	15	6	InChI=1S/C4H9NO/c1-3-5-4(2)6/h3H2,1-2H3,(H,5,6)	InChIKey=PMDCZENCAXMSOU-UHFFFAOYSA-N	205	Exp	31.67	Pred	Y	(Mburu et al. 2011)	4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-130.76	-129.862	-83.747	-36.048	12.585	61.761	111.207	160.756	210.293	259.733	309.038	358.17	407.123	455.873
CCN(C=O)C	2268	87.122	C4H9NO	N-ethyl-N-methylformamide	15	6	InChI=1S/C4H9NO/c1-3-5(2)4-6/h4H,3H2,1-2H3	InChIKey=FJLHLDBEZKTSOK-UHFFFAOYSA-N	140.33	Pred	-19.66	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-67.793	-66.9	-21.147	26.223	74.563	123.461	172.639	221.927	271.2	320.385	369.432	418.304	466.995	515.485
CCN(O)C=C	2269	87.122	C4H9NO	N-ethyl-N-vinylhydroxylamine	15	6	InChI=1S/C4H9NO/c1-3-5(6)4-2/h3,6H,1,4H2,2H3	InChIKey=AABXLWSLSOAJMK-UHFFFAOYSA-N	218.15	Pred	6.54	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	85.961	86.874	133.406	181.467	230.419	279.879	329.582	379.364	429.128	478.783	528.296	577.637	626.78	675.731
CCNOC=C	2270	87.122	C4H9NO	N-ethyl-O-vinylhydroxylamine	15	6	InChI=1S/C4H9NO/c1-3-5-6-4-2/h4-5H,2-3H2,1H3	InChIKey=HOEMBLMZJQRMNM-UHFFFAOYSA-N	92.12	Pred	-62.53	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	103.778	104.683	150.911	198.759	247.565	296.917	346.551	396.284	446.004	495.641	545.127	594.455	643.591	692.539
CC(C)NC=O	2271	87.122	C4H9NO	N-isopropylformamide	15	6	InChI=1S/C4H9NO/c1-4(2)5-3-6/h3-4H,1-2H3,(H,5,6)	InChIKey=KVTGAKFJRLBHLU-UHFFFAOYSA-N	201.43	Pred	28.23	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-104.028	-103.132	-57.108	-9.504	39.035	88.114	137.46	186.906	236.335	285.671	334.863	383.892	432.733	481.373
CNC1COC1	2272	87.122	C4H9NO	N-methyloxetan-3-amine	15	6	InChI=1S/C4H9NO/c1-5-4-2-6-3-4/h4-5H,2-3H2,1H3	InChIKey=JUIXJPRSYHSLHK-UHFFFAOYSA-N	105.78	Pred	-48.28	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	58.71	59.652	107.941	158.045	209.203	260.966	313.033	365.218	417.407	469.511	521.471	573.274	624.888	676.309
CCC(NC)=O	2273	87.122	C4H9NO	N-methylpropionamide	15	6	InChI=1S/C4H9NO/c1-3-4(6)5-2/h3H2,1-2H3,(H,5,6)	InChIKey=QJQAMHYHNCADNR-UHFFFAOYSA-N	148	Exp	-30.9	Exp	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-111.674	-110.789	-65.487	-18.604	29.232	77.613	126.273	175.033	223.794	272.462	320.987	369.349	417.525	465.507
CCCNC=O	2274	87.122	C4H9NO	N-propylformamide	15	6	InChI=1S/C4H9NO/c1-2-3-5-4-6/h4H,2-3H2,1H3,(H,5,6)	InChIKey=SUUDTPGCUKBECW-UHFFFAOYSA-N	213.23	Pred	31.08	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-92.262	-91.359	-45.09	2.848	51.778	101.288	151.093	201.012	250.936	300.775	350.48	400.024	449.387	498.558
NOCCC=C	2275	87.122	C4H9NO	O-(but-3-en-1-yl)hydroxylamine	15	6	InChI=1S/C4H9NO/c1-2-3-4-6-5/h2H,1,3-5H2	InChIKey=NFUCOPAOVWCNFH-UHFFFAOYSA-N	110.86	Pred	-41.76	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	99.536	100.412	145.224	191.664	239.08	287.053	335.319	383.694	432.073	480.366	528.526	576.526	624.348	671.97
NOCC1CC1	2276	87.122	C4H9NO	O-(cyclopropylmethyl)hydroxylamine	15	6	InChI=1S/C4H9NO/c5-6-3-4-1-2-4/h4H,1-3,5H2	InChIKey=YHNRUSMOYCDMJS-UHFFFAOYSA-N	116.62	Pred	-30.23	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	128.154	129.062	175.664	223.985	273.306	323.207	373.396	423.698	473.999	524.209	574.28	624.197	673.925	723.458
CNOCC=C	2277	87.122	C4H9NO	O-allyl-N-methylhydroxylamine	15	6	InChI=1S/C4H9NO/c1-3-4-6-5-2/h3,5H,1,4H2,2H3	InChIKey=YPKMZAKXAWZBKP-UHFFFAOYSA-N	92.12	Pred	-62.53	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	112.998	113.892	159.641	207.01	255.335	304.208	353.356	402.613	451.853	501.004	550.014	598.859	647.517	695.975
C=CNOCC	2278	87.122	C4H9NO	O-ethyl-N-vinylhydroxylamine	15	6	InChI=1S/C4H9NO/c1-3-5-6-4-2/h3,5H,1,4H2,2H3	InChIKey=DQUBDNDEZSNBCH-UHFFFAOYSA-N	92.12	Pred	-62.53	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	96.056	96.95	142.755	190.158	238.499	287.373	336.517	385.755	434.976	484.102	533.087	581.899	630.53	678.958
NCC1OCC1	2279	87.122	C4H9NO	oxetan-2-ylmethanamine	15	6	InChI=1S/C4H9NO/c5-3-4-1-2-6-4/h4H,1-3,5H2	InChIKey=QDEFNAHLCTUWAH-UHFFFAOYSA-N	124.12	Pred	-27.63	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	44.663	45.613	94.233	144.672	196.179	248.293	300.724	353.278	405.832	458.316	510.657	562.844	614.847	666.657
NCC1COC1	2280	87.122	C4H9NO	oxetan-3-ylmethanamine	15	6	InChI=1S/C4H9NO/c5-1-4-2-6-3-4/h4H,1-3,5H2	InChIKey=KTHZBRAXOLUNBN-UHFFFAOYSA-N	124.12	Pred	-27.63	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	52.189	53.121	100.953	150.584	201.271	252.562	304.161	355.882	407.601	459.242	510.753	562.093	613.259	664.231
ON1CCCC1	2281	87.122	C4H9NO	pyrrolidin-1-ol	15	6	InChI=1S/C4H9NO/c6-5-3-1-2-4-5/h6H,1-4H2	InChIKey=CWLUFVAFWWNXJZ-UHFFFAOYSA-N	229.92	Pred	20.19	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	38.224	39.17	87.818	138.342	189.954	242.193	294.755	347.451	400.154	452.773	505.266	557.595	609.746	661.702
[H][C@@]1(O)CNCC1	2282	87.122	C4H9NO	pyrrolidin-3-ol	15	6	InChI=1S/C4H9NO/c6-4-1-2-5-3-4/h4-6H,1-3H2	InChIKey=JHHZLHWJQPUNKB-UHFFFAOYSA-N	172.85	Pred	12.85	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-47.852	-46.889	2.546	53.865	106.288	159.344	212.728	266.248	319.78	373.233	426.559	479.724	532.713	585.51
NC1CCCO1	2283	87.122	C4H9NO	tetrahydrofuran-2-amine	15	6	InChI=1S/C4H9NO/c5-4-2-1-3-6-4/h4H,1-3,5H2	InChIKey=KQOATKAFTRNONV-UHFFFAOYSA-N	126.24	Pred	-28.77	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-70.228	-69.29	-21.062	29.04	80.24	132.08	184.246	236.551	288.867	341.105	393.22	445.181	496.966	548.549
N[C@]1(COCC1)[H]	2284	87.122	C4H9NO	tetrahydrofuran-3-amine	15	6	InChI=1S/C4H9NO/c5-4-1-2-6-3-4/h4H,1-3,5H2	InChIKey=MIPHRQMEIYLZFZ-UHFFFAOYSA-N	126.24	Pred	-28.77	Pred	N		4	9	0	0	0	0	0	0	0	1	1	0	0	0	0	-29.596	-28.65	19.959	70.446	122.038	174.261	226.815	279.508	332.213	384.843	437.345	489.693	541.863	593.841
C=C(N)NNC	2285	87.126	C3H9N3	1-(2-methylhydrazineyl)ethen-1-amine	15	6	InChI=1S/C3H9N3/c1-3(4)6-5-2/h5-6H,1,4H2,2H3	InChIKey=RZOPUUXGQBIQJJ-UHFFFAOYSA-N	143.65	Pred	-3.26	Pred	N		3	9	0	0	0	0	0	0	0	3	0	0	0	0	0	279.919	280.979	335.139	390.928	447.655	504.888	562.344	619.853	677.297	734.601	791.709	848.61	905.271	961.695
CN(C(N)=N)C	2286	87.126	C3H9N3	1,1-dimethylguanidine	15	6	InChI=1S/C3H9N3/c1-6(2)3(4)5/h1-2H3,(H3,4,5)	InChIKey=SWSQBOPZIKWTGO-UHFFFAOYSA-N	156.55	Pred	6.33	Pred	Y	(Mori et al. 1985, Gu et al. 2013)	3	9	0	0	0	0	0	0	0	3	0	0	0	0	0	210.677	211.73	265.425	320.696	376.861	433.494	490.323	547.179	603.946	660.56	716.965	773.141	829.078	884.775
CNC(NC)=N	2287	87.126	C3H9N3	1,3-dimethylguanidine	15	6	InChI=1S/C3H9N3/c1-5-3(4)6-2/h1-2H3,(H3,4,5,6)	InChIKey=LINDOXZENKYESA-UHFFFAOYSA-N	159.06	Pred	1.86	Pred	Y	(Mori 1980, Gu et al. 2013)	3	9	0	0	0	0	0	0	0	3	0	0	0	0	0	210.491	211.56	266.102	322.292	379.431	437.077	494.938	552.848	610.684	668.37	725.859	783.13	840.161	896.947
CCNC(N)=N	2288	87.126	C3H9N3	1-ethylguanidine	15	6	InChI=1S/C3H9N3/c1-2-6-3(4)5/h2H2,1H3,(H4,4,5,6)	InChIKey=KEWLVUBYGUZFKX-UHFFFAOYSA-N	175.74	Pred	22.03	Pred	N		3	9	0	0	0	0	0	0	0	3	0	0	0	0	0	184.541	185.618	240.633	297.249	354.776	412.792	471.008	529.263	587.442	645.47	703.296	760.899	818.266	875.391
NCC=C(N)N	2289	87.126	C3H9N3	prop-1-ene-1,1,3-triamine	15	6	InChI=1S/C3H9N3/c4-2-1-3(5)6/h1H,2,4-6H2	InChIKey=WVDZUGVTLODVIM-UHFFFAOYSA-N	185.39	Pred	16.23	Pred	N		3	9	0	0	0	0	0	0	0	3	0	0	0	0	0	206.864	207.942	262.754	319.114	376.355	434.081	492.017	550.002	607.921	665.701	723.289	780.665	837.808	894.71
CN=CC=S	2290	87.14	C3H5NS	2-(methylimino)ethanethial	10	5	InChI=1S/C3H5NS/c1-4-2-3-5/h2-3H,1H3	InChIKey=RCLGIYVKBNXTAI-UHFFFAOYSA-N	38.01	Pred	-114.88	Pred	Y	(Irwin et al. 2012)	3	5	0	0	0	0	0	0	0	1	0	0	1	0	0	235.528	235.824	251.428	268.718	286.945	305.751	324.92	345.404	370.904	396.367	421.765	447.083	472.306	497.441
N#CCSC	2291	87.14	C3H5NS	2-(methylthio)acetonitrile	10	5	InChI=1S/C3H5NS/c1-5-3-2-4/h3H2,1H3	InChIKey=ZRIGDBVSVFSVLL-UHFFFAOYSA-N	161.99	Pred	-34.64	Pred	N		3	5	0	0	0	0	0	0	0	1	0	0	1	0	0	134.282	134.544	148.353	163.663	179.788	196.404	213.33	231.529	254.717	277.857	300.906	323.872	346.739	369.511
SCCC#N	2292	87.14	C3H5NS	3-mercaptopropanenitrile	10	5	InChI=1S/C3H5NS/c4-2-1-3-5/h5H,1,3H2	InChIKey=FCTXEFOUDMXDPD-UHFFFAOYSA-N	174.76	Pred	-29.88	Pred	N		3	5	0	0	0	0	0	0	0	1	0	0	1	0	0	136.532	136.835	152.7	170.177	188.532	207.424	226.658	247.184	272.723	298.215	323.63	348.964	374.209	399.359
S1CCN=C1	2293	87.14	C3H5NS	4,5-dihydrothiazole	10	5	InChI=1S/C3H5NS/c1-2-5-3-4-1/h3H,1-2H2	InChIKey=CBDKQYKMCICBOF-UHFFFAOYSA-N	123.87	Pred	-13.02	Pred	N		3	5	0	0	0	0	0	0	0	1	0	0	1	0	0	133.68	134.024	152.169	172.147	193.127	214.72	236.691	259.98	288.295	316.573	344.786	372.918	400.963	428.914
CCN=C=S	2294	87.14	C3H5NS	isothiocyanatoethane	10	5	InChI=1S/C3H5NS/c1-2-4-3-5/h2H2,1H3	InChIKey=HBNYJWAFDZLWRS-UHFFFAOYSA-N	131.5	Exp	-5.9	Exp	Y	(DNP 2017)	3	5	0	0	0	0	0	0	0	1	0	0	1	0	0	137.742	138.033	153.378	170.34	188.207	206.638	225.425	245.521	270.633	295.712	320.726	345.66	370.506	395.262
CCSC#N	2295	87.14	C3H5NS	thiocyanatoethane	10	5	InChI=1S/C3H5NS/c1-2-5-3-4/h2H2,1H3	InChIKey=WFCLYEAZTHWNEH-UHFFFAOYSA-N	146	Exp	-85.5	Exp	Y	(El-Ghorab et al. 2007)	3	5	0	0	0	0	0	0	0	1	0	0	1	0	0	133.579	133.865	148.848	165.374	182.738	200.627	218.847	238.354	262.868	287.341	311.735	336.048	360.27	384.396
NCC(C)(C)C	2296	87.166	C5H13N	2,2-dimethylpropan-1-amine	19	6	InChI=1S/C5H13N/c1-5(2,3)4-6/h4,6H2,1-3H3	InChIKey=XDIAMRVROCPPBK-UHFFFAOYSA-N	82	Exp	-51.91	Pred	N		5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	59.736	60.895	120.344	182.011	245.005	308.773	372.938	437.257	501.58	565.786	629.809	693.599	757.148	820.426
NCC(CC)C	2297	87.166	C5H13N	2-methylbutan-1-amine	19	6	InChI=1S/C5H13N/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3	InChIKey=VJROPLWGFCORRM-UHFFFAOYSA-N	97.33	Pred	-57.81	Pred	Y	(Schulz and Dickschat 2007)	5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	66.453	67.643	128.76	192.231	257.128	322.859	389.027	455.389	521.772	588.055	654.166	720.064	785.718	851.118
NC(C)(CC)C	2298	87.166	C5H13N	2-methylbutan-2-amine	19	6	InChI=1S/C5H13N/c1-4-5(2,3)6/h4,6H2,1-3H3	InChIKey=GELMWIVBBPAMIO-UHFFFAOYSA-N	77	Exp	-105	Exp	N		5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	59.736	60.895	120.337	181.986	244.952	308.682	372.801	437.075	501.342	565.49	629.447	693.183	756.672	819.889
NCCC(C)C	2299	87.166	C5H13N	3-methylbutan-1-amine	19	6	InChI=1S/C5H13N/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3	InChIKey=BMFVGAAISNGQNM-UHFFFAOYSA-N	96	Exp	-57.81	Pred	Y	(Schulz and Dickschat 2007, Irwin et al. 2012, DNP 2017)	5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	54.858	55.98	113.742	173.853	235.38	297.742	360.547	423.542	486.557	549.472	612.21	674.745	737.032	799.059
NC(C(C)C)C	2300	87.166	C5H13N	3-methylbutan-2-amine	19	6	InChI=1S/C5H13N/c1-4(2)5(3)6/h4-5H,6H2,1-3H3	InChIKey=JOZZAIIGWFLONA-UHFFFAOYSA-N	85.5	Exp	-50	Exp	Y	(Ta?k?n et al. 2013)	5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	52.021	53.129	110.029	169.208	229.762	291.111	352.876	414.812	476.76	538.593	600.254	661.69	722.886	783.819
CNCC(C)C	2301	87.166	C5H13N	N,2-dimethylpropan-1-amine	19	6	InChI=1S/C5H13N/c1-5(2)4-6-3/h5-6H,4H2,1-3H3	InChIKey=QKYWADPCTHTJHQ-UHFFFAOYSA-N	78.19	Pred	-78.7	Pred	Y	(Glogowski et al. 2006, de Lacy Costello et al. 2014)	5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	61.995	63.143	122.17	183.566	246.393	310.066	374.177	438.478	502.802	567.022	631.07	694.906	758.49	821.817
CNC(C)(C)C	2302	87.166	C5H13N	N,2-dimethylpropan-2-amine	19	6	InChI=1S/C5H13N/c1-5(2,3)6-4/h6H,1-4H3	InChIKey=ZQGJEUVBUVKZKS-UHFFFAOYSA-N	68.28	Pred	-72.88	Pred	N		5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	79.866	81.147	146.82	214.711	283.933	353.916	424.292	494.821	565.344	635.742	705.955	775.932	845.668	915.129
CN(CCC)C	2303	87.166	C5H13N	N,N-dimethylpropan-1-amine	19	6	InChI=1S/C5H13N/c1-4-5-6(2)3/h4-5H2,1-3H3	InChIKey=ZUHZZVMEUAUWHY-UHFFFAOYSA-N	66	Exp	-83.44	Pred	Y	(Revathi et al. 2014)	5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	101.225	102.383	161.801	223.605	286.853	350.944	415.482	480.203	544.947	609.583	674.047	738.296	802.293	866.03
CN(C(C)C)C	2304	87.166	C5H13N	N,N-dimethylpropan-2-amine	19	6	InChI=1S/C5H13N/c1-5(2)6(3)4/h5H,1-4H3	InChIKey=VMOWKUTXPNPTEN-UHFFFAOYSA-N	66	Exp	-95.41	Pred	N		5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	90.218	91.42	153.064	217.031	282.39	348.557	415.141	481.895	548.656	615.306	681.77	748.009	813.999	879.725
CN(CC)CC	2305	87.166	C5H13N	N-ethyl-N-methylethanamine	19	6	InChI=1S/C5H13N/c1-4-6(3)5-2/h4-5H2,1-3H3	InChIKey=GNVRJGIVDSQCOP-UHFFFAOYSA-N	66	Exp	-196	Exp	N		5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	88.083	89.277	150.602	214.306	279.446	345.418	411.829	478.431	545.039	611.547	677.88	743.99	809.853	875.448
CCNCCC	2306	87.166	C5H13N	N-ethylpropan-1-amine	19	6	InChI=1S/C5H13N/c1-3-5-6-4-2/h6H,3-5H2,1-2H3	InChIKey=XCVNDBIXFPGMIW-UHFFFAOYSA-N	81	Exp	-66.88	Pred	N		5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	63.235	64.396	123.956	185.957	249.447	313.804	378.62	443.646	508.703	573.668	638.46	703.047	767.393	831.481
CCNC(C)C	2307	87.166	C5H13N	N-ethylpropan-2-amine	19	6	InChI=1S/C5H13N/c1-4-6-5(2)3/h5-6H,4H2,1-3H3	InChIKey=RIVIDPPYRINTTH-UHFFFAOYSA-N	69.6	Exp	-78.7	Pred	N		5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	73.19	74.418	137.4	202.738	269.5	337.093	405.113	473.324	541.548	609.67	677.616	745.344	812.821	880.039
CNCCCC	2308	87.166	C5H13N	N-methylbutan-1-amine	19	6	InChI=1S/C5H13N/c1-3-4-5-6-2/h6H,3-5H2,1-2H3	InChIKey=QCOGKXLOEWLIDC-UHFFFAOYSA-N	91	Exp	-75	Exp	Y	(Irvine and Saxby 1969)	5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	58.34	59.457	117.109	177.202	238.78	301.236	364.156	427.289	490.451	553.52	616.425	679.119	741.571	803.764
CNC(CC)C	2309	87.166	C5H13N	N-methylbutan-2-amine	19	6	InChI=1S/C5H13N/c1-4-5(2)6-3/h5-6H,4H2,1-3H3	InChIKey=PYFSCIWXNSXGNS-UHFFFAOYSA-N	78.19	Pred	-78.7	Pred	N		5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	71.096	72.268	132.672	195.44	259.634	324.664	390.13	455.781	521.449	587.017	652.405	717.58	782.506	847.173
NCCCCC	2310	87.166	C5H13N	pentan-1-amine	19	6	InChI=1S/C5H13N/c1-2-3-4-5-6/h2-6H2,1H3	InChIKey=DPBLXKKOBLCELK-UHFFFAOYSA-N	104.3	Exp	-55	Exp	Y	(Gu et al. 2013)	5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	57.228	58.365	116.832	177.721	240.084	303.312	367.003	430.906	494.838	558.679	622.352	685.821	749.053	812.031
NC(CCC)C	2311	87.166	C5H13N	pentan-2-amine	19	6	InChI=1S/C5H13N/c1-3-4-5(2)6/h5H,3-4,6H2,1-2H3	InChIKey=IGEIPFLJVCPEKU-UHFFFAOYSA-N	92	Exp	-57.81	Pred	Y	(The Good Scents Company)	5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	49.026	50.176	109.365	170.896	233.837	297.608	361.817	426.212	490.622	554.933	619.075	682.999	746.685	810.105
NC(CC)CC	2312	87.166	C5H13N	pentan-3-amine	19	6	InChI=1S/C5H13N/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3	InChIKey=PQPFFKCJENSZKL-UHFFFAOYSA-N	89	Exp	-57.81	Pred	N		5	13	0	0	0	0	0	0	0	1	0	0	0	0	0	50.424	51.591	111.355	173.463	236.99	301.349	366.144	431.131	496.131	561.033	625.765	690.28	754.557	818.568
OB1OCCO1	2315	87.869	C2H5BO3	1,3,2-dioxaborolan-2-ol	11	6	InChI=1S/C2H5BO3/c4-3-5-1-2-6-3/h4H,1-2H2	InChIKey=ZBEDLGKSWBORBS-UHFFFAOYSA-N	154.21	Pred	-31.61	Pred	N		2	5	0	1	0	0	0	0	0	0	3	0	0	0	0	-867.286	-866.619	-832.604	-797.621	-762.101	-726.297	-690.362	-654.393	-618.451	-582.579	-546.797	-511.122	-475.562	-440.108
O(B(OC)C)C	2318	87.913	C3H9BO2	dimethyl methylboronate	15	6	InChI=1S/C3H9BO2/c1-4(5-2)6-3/h1-3H3	InChIKey=BINBUVDYVMWEGQ-UHFFFAOYSA-N	46.69	Pred	-101.45	Pred	N		3	9	0	1	0	0	0	0	0	0	2	0	0	0	0	-506.93	-506.08	-462.69	-417.916	-372.315	-326.258	-279.978	-233.629	-187.312	-141.094	-95.028	-49.129	-3.412	42.116
CCB(F)CC	2319	87.9324	C4H10BF	diethylfluoroborane	16	6	InChI=1S/C4H10BF/c1-3-5(6)4-2/h3-4H2,1-2H3	InChIKey=GRYISIJQPOEWPF-UHFFFAOYSA-N	20.83	Pred	-125.3	Pred	N		4	10	0	1	0	0	1	0	0	0	0	0	0	0	0	-391.482	-390.671	-349.092	-305.841	-261.563	-216.67	-171.444	-126.057	-80.64	-35.268	9.996	55.136	100.113	144.931
S(B(C)C)C	2320	87.975	C3H9BS	dimethyl(methylthio)borane	14	5	InChI=1S/C3H9BS/c1-4(2)5-3/h1-3H3	InChIKey=IRBDKNYDCMQWNI-UHFFFAOYSA-N	71	Exp	-84	Exp	N		3	9	0	1	0	0	0	0	0	0	0	0	1	0	0	-71.996	-71.456	-43.55	-13.601	17.486	49.266	81.454	114.958	153.461	191.874	230.165	268.322	306.321	344.158
C(F)(F)(F)(F)	2321	88.0046	CF4	perfluoromethane	5	5	InChI=1S/CF4/c2-1(3,4)5	InChIKey=TXEYQDLBPFQVAA-UHFFFAOYSA-N	-128	Exp	-183.6	Exp	N		1	0	0	0	0	0	4	0	0	0	0	0	0	0	0	-889.827	-889.528	-874.496	-859.347	-844.126	-828.872	-813.601	-798.332	-783.068	-767.816	-752.581	-737.363	-722.162	-706.973
C(=O)(N=O)N=O	2322	88.022	CN2O3	dinitrosomethanone	6	6	InChI=1S/CN2O3/c4-1(2-5)3-6	InChIKey=XTGVRZKBSFJWPZ-UHFFFAOYSA-N	73.53	Pred	-39.69	Pred	N		1	0	0	0	0	0	0	0	0	2	3	0	0	0	0	133.105	133.463	151.223	168.897	186.44	203.84	221.109	238.24	255.253	272.152	288.942	305.639	322.242	338.76
OC(=O)C#C(F)	2323	88.0374	C3HFO2	3-fluoropropiolic acid	7	6	InChI=1S/C3HFO2/c4-2-1-3(5)6/h(H,5,6)	InChIKey=CCHIKKLFBIUZKG-UHFFFAOYSA-N	163.02	Pred	15.57	Pred	N		3	1	0	0	0	0	1	0	0	0	2	0	0	0	0	-231.256	-231.111	-223.779	-216.452	-209.117	-201.77	-194.413	-187.049	-179.677	-172.303	-164.94	-157.574	-150.214	-142.862
O=P1C=CC1	2324	88.0458	C3H5OP	2H-phosphete 1-oxide	10	5	InChI=1S/C3H5OP/c4-5-2-1-3-5/h1-2,5H,3H2	InChIKey=HVCKXOKOODNRLU-UHFFFAOYSA-N	120.31	Pred	-60.03	Pred	N		3	5	0	0	0	0	0	0	0	0	1	1	0	0	0	-39.385	-39.006	-19.207	1.744	23.366	45.398	67.68	90.099	112.599	135.116	158.708	186.41	214.296	241.931
O=PCC=C	2325	88.0458	C3H5OP	allyl(oxo)phosphane	10	5	InChI=1S/C3H5OP/c1-2-3-5-4/h2H,1,3H2	InChIKey=CHHGJUKKYSXJTF-UHFFFAOYSA-N	106.82	Pred	-68.13	Pred	N		3	5	0	0	0	0	0	0	0	0	1	1	0	0	0	-177.521	-177.25	-162.892	-147.795	-132.414	-116.996	-101.697	-86.62	-71.813	-57.315	-42.073	-23.024	-4.086	14.316
C#CPOC	2327	88.0458	C3H5OP	ethynyl(methoxy)phosphane	10	5	InChI=1S/C3H5OP/c1-3-5-4-2/h1,5H,2H3	InChIKey=KPJZXOGNSHAAOQ-UHFFFAOYSA-N	73.13	Pred	-68.18	Pred	N		3	5	0	0	0	0	0	0	0	0	1	1	0	0	0	58.855	59.161	75.214	92.1	109.474	127.152	145.01	162.966	180.965	198.965	218.021	241.176	264.511	287.589
O=P(C)C#C	2328	88.0458	C3H5OP	ethynyl(methyl)phosphine oxide	10	5	InChI=1S/C3H5OP/c1-3-5(2)4/h1,5H,2H3	InChIKey=IFPIBAOWKGBDCP-UHFFFAOYSA-N	114.69	Pred	-49.66	Pred	N		3	5	0	0	0	0	0	0	0	0	1	1	0	0	0	-31.972	-31.658	-15.225	2.1	19.956	38.131	56.509	75.001	93.545	112.105	131.723	155.45	179.358	203.021
C1CPN=N1	2331	88.0498	C2H5N2P	4,5-dihydro-3H-1,2,3-diazaphosphole	10	5	InChI=1S/C2H5N2P/c1-2-5-4-3-1/h5H,1-2H2	InChIKey=BMVPOIQQWVXSEB-UHFFFAOYSA-N	111.38	Pred	-15.99	Pred	N		2	5	0	0	0	0	0	0	0	2	0	1	0	0	0	189.353	189.911	218.841	249.055	279.975	311.295	342.818	374.429	406.058	437.653	470.255	506.918	543.714	580.207
C(F)(F)=C(C#C)	2332	88.0568	C4H2F2	1,1-difluorobut-1-en-3-yne	8	6	InChI=1S/C4H2F2/c1-2-3-4(5)6/h1,3H	InChIKey=JTUMZOAMKDBEJR-UHFFFAOYSA-N	35.06	Pred	-101.2	Pred	N		4	2	0	0	0	0	2	0	0	0	0	0	0	0	0	-95.115	-95.023	-90.179	-85.095	-79.819	-74.389	-68.842	-63.205	-57.495	-51.74	-45.949	-40.127	-34.285	-28.423
C(F)=C(F)(C#C)	2333	88.0568	C4H2F2	1,2-difluorobut-1-en-3-yne	8	6	InChI=1S/C4H2F2/c1-2-4(6)3-5/h1,3H	InChIKey=LJFWPBOLQTWFRE-UHFFFAOYSA-N	35.06	Pred	-101.2	Pred	N		4	2	0	0	0	0	2	0	0	0	0	0	0	0	0	-55.414	-55.322	-50.545	-45.514	-40.293	-34.908	-29.415	-23.831	-18.172	-12.467	-6.733	-0.964	4.82	10.625
C(F)=C(C#CF)	2334	88.0568	C4H2F2	1,4-difluorobut-1-en-3-yne	8	6	InChI=1S/C4H2F2/c5-3-1-2-4-6/h1,3H	InChIKey=LASBQYVRJHKTRA-UHFFFAOYSA-N	51.91	Pred	-59.74	Pred	N		4	2	0	0	0	0	2	0	0	0	0	0	0	0	0	-19.259	-19.17	-14.634	-9.843	-4.844	0.327	5.635	11.045	16.531	22.076	27.664	33.277	38.922	44.587
C=C(F)(C#CF)	2335	88.0568	C4H2F2	2,4-difluorobut-1-en-3-yne	8	6	InChI=1S/C4H2F2/c1-4(6)2-3-5/h1H2	InChIKey=GDNJCADQDBLHNQ-UHFFFAOYSA-N	34.81	Pred	-70.05	Pred	N		4	2	0	0	0	0	2	0	0	0	0	0	0	0	0	-21.728	-21.642	-17.184	-12.503	-7.634	-2.613	2.525	7.753	13.057	18.413	23.804	29.221	34.661	40.124
O=C1OCCO1	2336	88.062	C3H4O3	1,3-dioxolan-2-one	10	6	InChI=1S/C3H4O3/c4-3-5-1-2-6-3/h1-2H2	InChIKey=KMTRUDSVKNLOMY-UHFFFAOYSA-N	248	Exp	39.5	Exp	N		3	4	0	0	0	0	0	0	0	0	3	0	0	0	0	-422.807	-422.244	-393.551	-363.953	-333.848	-303.46	-272.939	-242.373	-211.818	-181.313	-150.879	-120.527	-90.271	-60.11
O=C(C)C(O)=O	2337	88.062	C3H4O3	2-oxopropanoic acid	10	6	InChI=1S/C3H4O3/c1-2(4)3(5)6/h1H3,(H,5,6)	InChIKey=LCTONWCANYUPML-UHFFFAOYSA-N	54	Exp	13.8	Exp	Y	(Irwin et al. 2012, ExPaSy 2015)	3	4	0	0	0	0	0	0	0	0	3	0	0	0	0	-443.755	-443.22	-416.116	-388.464	-360.517	-332.42	-304.265	-276.122	-248.027	-220.005	-192.076	-164.245	-136.52	-108.894
O=C(O)CC=O	2338	88.062	C3H4O3	3-oxopropanoic acid	10	6	InChI=1S/C3H4O3/c4-2-1-3(5)6/h2H,1H2,(H,5,6)	InChIKey=OAKURXIZZOAYBC-UHFFFAOYSA-N	198.57	Pred	27.65	Pred	Y	(ExPaSy 2015, DNP 2017)	3	4	0	0	0	0	0	0	0	0	3	0	0	0	0	-450.811	-450.288	-423.708	-396.442	-368.793	-340.944	-313.003	-285.052	-257.132	-229.277	-201.506	-173.828	-146.251	-118.783
O=C1OC(O)C1	2339	88.062	C3H4O3	4-hydroxyoxetan-2-one	10	6	InChI=1S/C3H4O3/c4-2-1-3(5)6-2/h2,4H,1H2	InChIKey=VZNKYYYANZLXLS-UHFFFAOYSA-N	217.75	Pred	-5.75	Pred	Y	(DNP 2017)	3	4	0	0	0	0	0	0	0	0	3	0	0	0	0	-387.972	-387.428	-359.805	-331.496	-302.826	-273.975	-245.055	-216.131	-187.253	-158.454	-129.741	-101.13	-72.617	-44.212
COC(C=O)=O	2340	88.062	C3H4O3	methyl 2-oxoacetate	10	6	InChI=1S/C3H4O3/c1-6-3(5)2-4/h2H,1H3	InChIKey=KFKXSMSQHIOMSO-UHFFFAOYSA-N	114.98	Pred	-55.89	Pred	N		3	4	0	0	0	0	0	0	0	0	3	0	0	0	0	-386.539	-386.056	-361.636	-336.609	-311.238	-285.687	-260.061	-234.42	-208.815	-183.28	-157.829	-132.471	-107.214	-82.064
O=NCCN=O	2341	88.066	C2H4N2O2	1,2-dinitrosoethane	10	6	InChI=1S/C2H4N2O2/c5-3-1-2-4-6/h1-2H2	InChIKey=FZJOTJQBGGNWAW-UHFFFAOYSA-N	39.16	Pred	-14.46	Pred	N		2	4	0	0	0	0	0	0	0	2	2	0	0	0	0	212.464	213.123	246.44	280.515	314.98	349.625	384.309	418.947	453.506	487.937	522.229	556.376	590.377	624.219
NC(C(O)=O)=N	2342	88.066	C2H4N2O2	2-amino-2-iminoacetic acid	10	6	InChI=1S/C2H4N2O2/c3-1(4)2(5)6/h(H3,3,4)(H,5,6)	InChIKey=WHSFCMKKZRMSEQ-UHFFFAOYSA-N	238.9	Pred	57.32	Pred	N		2	4	0	0	0	0	0	0	0	2	2	0	0	0	0	-213.131	-212.463	-178.512	-143.984	-109.183	-74.273	-39.366	-4.535	30.201	64.806	99.259	133.564	167.718	201.719
O=[N+](/C=C\N)[O-]	2343	88.066	C2H4N2O2	2-nitroethen-1-amine	10	6	InChI=1S/C2H4N2O2/c3-1-2-4(5)6/h1-2H,3H2	InChIKey=IXAGRXJIXIPQDR-UHFFFAOYSA-N	159.39	Pred	20.17	Pred	N		2	4	0	0	0	0	0	0	0	2	2	0	0	0	0	78.165	78.858	114.172	150.277	186.803	223.534	260.327	297.105	333.805	370.403	406.872	443.207	479.398	515.446
O=C(N)NC=O	2344	88.066	C2H4N2O2	N-carbamoylformamide	10	6	InChI=1S/C2H4N2O2/c3-2(6)4-1-5/h1H,(H3,3,4,5,6)	InChIKey=JOWMUPQBELRFRZ-UHFFFAOYSA-N	320.99	Pred	119.88	Pred	N		2	4	0	0	0	0	0	0	0	2	2	0	0	0	0	-308.765	-308.072	-272.788	-236.766	-200.362	-163.773	-127.132	-90.523	-53.99	-17.568	18.723	54.881	90.89	126.754
O=CNNC=O	2345	88.066	C2H4N2O2	N'-formylformohydrazide	10	6	InChI=1S/C2H4N2O2/c5-1-3-4-2-6/h1-2H,(H,3,5)(H,4,6)	InChIKey=POVXOWVFLAAVBH-UHFFFAOYSA-N	318.05	Pred	117.51	Pred	N		2	4	0	0	0	0	0	0	0	2	2	0	0	0	0	-146.13	-145.453	-110.927	-75.645	-39.957	-4.083	31.85	67.753	103.585	139.303	174.891	210.339	245.639	280.796
NC(C(N)=O)=O	2346	88.066	C2H4N2O2	oxalamide	10	6	InChI=1S/C2H4N2O2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)	InChIKey=YIKSCQDJHCMVMK-UHFFFAOYSA-N	350	Pred	350	Exp	N		2	4	0	0	0	0	0	0	0	2	2	0	0	0	0	-294.234	-293.542	-258.378	-222.529	-186.326	-149.967	-113.564	-77.196	-40.91	-4.736	31.305	67.215	102.984	138.601
C(=N)(N)NN=O	2347	88.07	CH4N4O	1-nitrosoguanidine	10	6	InChI=1S/CH4N4O/c2-1(3)4-5-6/h(H4,2,3,4,6)	InChIKey=WTLKTXIHIHFSGU-UHFFFAOYSA-N	162.32	Pred	21.82	Pred	N		1	4	0	0	0	0	0	0	0	4	1	0	0	0	0	254.803	255.626	297.386	339.813	382.539	425.342	468.107	510.751	553.235	595.544	637.637	679.54	721.238	762.733
CC#COC(F)	2348	88.0814	C4H5FO	1-(fluoromethoxy)prop-1-yne	11	6	InChI=1S/C4H5FO/c1-2-3-6-4-5/h4H2,1H3	InChIKey=IZHPIDDEZXVJTH-UHFFFAOYSA-N	68.04	Pred	-41.67	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-62.316	-61.89	-40.167	-17.686	5.269	28.524	51.942	75.447	98.979	122.493	145.962	169.37	192.708	215.969
C=COC(F)=C	2349	88.0814	C4H5FO	1-fluoro-1-(vinyloxy)ethene	11	6	InChI=1S/C4H5FO/c1-3-6-4(2)5/h3H,1-2H2	InChIKey=OWHPGRQGKQRWIM-UHFFFAOYSA-N	38.55	Pred	-112.07	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-185.495	-185.051	-162.308	-138.781	-114.771	-90.474	-66.009	-41.469	-16.907	7.637	32.132	56.556	80.916	105.199
C=COC=C(F)	2350	88.0814	C4H5FO	1-fluoro-2-(vinyloxy)ethene	11	6	InChI=1S/C4H5FO/c1-2-6-4-3-5/h2-4H,1H2	InChIKey=JSZXJSAAUNIPPB-UHFFFAOYSA-N	55.56	Pred	-101.78	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-152.266	-151.83	-129.532	-106.412	-82.783	-58.839	-34.709	-10.496	13.749	37.985	62.171	86.296	110.357	134.341
COC(C#CF)	2351	88.0814	C4H5FO	1-fluoro-3-methoxyprop-1-yne	11	6	InChI=1S/C4H5FO/c1-6-4-2-3-5/h4H2,1H3	InChIKey=IXHYJNOHIDNADQ-UHFFFAOYSA-N	68.04	Pred	-41.67	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-26.189	-25.779	-4.891	16.761	38.899	61.335	83.948	106.652	129.389	152.106	174.787	197.409	219.961	242.44
FC12C(O2)CC1	2352	88.0814	C4H5FO	1-fluoro-5-oxabicyclo[2.1.0]pentane	11	6	InChI=1S/C4H5FO/c5-4-2-1-3(4)6-4/h3H,1-2H2	InChIKey=CRIKXVGTCJJMNT-UHFFFAOYSA-N	48.31	Pred	-66.66	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-89.368	-88.873	-63.276	-36.65	-9.428	18.141	45.905	73.752	101.63	129.487	157.29	185.031	212.697	240.281
OC(F)(CC#C)	2353	88.0814	C4H5FO	1-fluorobut-3-yn-1-ol	11	6	InChI=1S/C4H5FO/c1-2-3-4(5)6/h1,4,6H,3H2	InChIKey=QJAQCGVBRHUIRN-UHFFFAOYSA-N	102.59	Pred	-49.35	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-162.803	-162.381	-140.781	-118.438	-95.648	-72.59	-49.383	-26.114	-2.826	20.434	43.638	66.782	89.857	112.843
OC(CF)(C#C)	2354	88.0814	C4H5FO	1-fluorobut-3-yn-2-ol	11	6	InChI=1S/C4H5FO/c1-2-4(6)3-5/h1,4,6H,3H2	InChIKey=LDFLKJDUVJKHQB-UHFFFAOYSA-N	102.59	Pred	-49.35	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-102.315	-101.882	-79.681	-56.734	-33.331	-9.65	14.179	38.085	62.003	85.907	109.752	133.535	157.251	180.888
OC(F)(C1)(C=C1)	2355	88.0814	C4H5FO	1-fluorocyclobut-2-en-1-ol	11	6	InChI=1S/C4H5FO/c5-4(6)2-1-3-4/h1-2,6H,3H2	InChIKey=XYBFWQZHTSNEBM-UHFFFAOYSA-N	94.17	Pred	-48.25	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-186.478	-185.999	-161.542	-136.235	-110.428	-84.339	-58.092	-31.789	-5.471	20.817	47.047	73.204	99.287	125.278
C(=O)C(F)(C1)(C1)	2356	88.0814	C4H5FO	1-fluorocyclopropane-1-carbaldehyde	11	6	InChI=1S/C4H5FO/c5-4(3-6)1-2-4/h3H,1-2H2	InChIKey=INBDWECLMHXJTH-UHFFFAOYSA-N	78.41	Pred	-60.89	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-200.077	-199.611	-175.699	-150.878	-125.519	-99.833	-73.968	-48.016	-22.038	3.914	29.824	55.664	81.431	107.118
FC(C)C1=CO1	2357	88.0814	C4H5FO	2-(1-fluoroethyl)oxirene	11	6	InChI=1S/C4H5FO/c1-3(5)4-2-6-4/h2-3H,1H3	InChIKey=NTOHMSMIOPHFTI-UHFFFAOYSA-N	53	Pred	-86.71	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	6.016	6.439	28.12	50.562	73.456	96.62	119.933	143.306	166.685	190.036	213.329	236.549	259.69	282.754
FC(C1CO1)=C	2358	88.0814	C4H5FO	2-(1-fluorovinyl)oxirane	11	6	InChI=1S/C4H5FO/c1-3(5)4-2-6-4/h4H,1-2H2	InChIKey=NEPNZAHXLBBEHO-UHFFFAOYSA-N	50.94	Pred	-96.43	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-133.312	-132.875	-110.178	-86.57	-62.409	-37.923	-13.246	11.516	36.308	61.081	85.807	110.472	135.068	159.584
FCCC1=CO1	2359	88.0814	C4H5FO	2-(2-fluoroethyl)oxirene	11	6	InChI=1S/C4H5FO/c5-2-1-4-3-6-4/h3H,1-2H2	InChIKey=ZGOBNWFVQZEGKE-UHFFFAOYSA-N	68.35	Pred	-74.73	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	15.798	16.229	38.35	61.303	84.757	108.522	132.448	156.45	180.475	204.477	228.427	252.315	276.118	299.849
FC=CC1CO1	2360	88.0814	C4H5FO	2-(2-fluorovinyl)oxirane	11	6	InChI=1S/C4H5FO/c5-2-1-4-3-6-4/h1-2,4H,3H2	InChIKey=IMIRWYAFWOUCHQ-UHFFFAOYSA-N	67.66	Pred	-86.23	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-124.803	-124.343	-100.613	-75.938	-50.682	-25.067	0.744	26.658	52.61	78.547	104.445	130.284	156.057	181.749
CC(O1)=C1CF	2361	88.0814	C4H5FO	2-(fluoromethyl)-3-methyloxirene	11	6	InChI=1S/C4H5FO/c1-3-4(2-5)6-3/h2H2,1H3	InChIKey=OBUDKNPOQLJVIC-UHFFFAOYSA-N	66.18	Pred	-69.1	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	0.043	0.462	21.784	43.869	66.43	89.284	112.294	135.382	158.489	181.569	204.602	227.562	250.448	273.255
C(=O)C(CF)=C	2362	88.0814	C4H5FO	2-(fluoromethyl)acrylaldehyde	11	6	InChI=1S/C4H5FO/c1-4(2-5)3-6/h3H,1-2H2	InChIKey=IVEALGAUPRLFSI-UHFFFAOYSA-N	78.65	Pred	-89.59	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-221.665	-221.244	-199.483	-176.849	-153.673	-130.159	-106.448	-82.645	-58.798	-34.972	-11.187	12.542	36.195	59.779
FC(O1)=C1CC	2363	88.0814	C4H5FO	2-ethyl-3-fluorooxirene	11	6	InChI=1S/C4H5FO/c1-2-3-4(5)6-3/h2H2,1H3	InChIKey=ZPSPCPFMPDEQHW-UHFFFAOYSA-N	66.18	Pred	-69.1	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-80.919	-80.509	-59.626	-37.994	-15.901	6.461	28.973	51.552	74.132	96.683	119.171	141.593	163.926	186.183
FC1C2(CC2)O1	2364	88.0814	C4H5FO	2-fluoro-1-oxaspiro[2.2]pentane	11	6	InChI=1S/C4H5FO/c5-3-4(6-3)1-2-4/h3H,1-2H2	InChIKey=AQPDMTTWJDTCRT-UHFFFAOYSA-N	48.31	Pred	-66.66	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-78.401	-77.923	-53.23	-27.571	-1.346	25.219	51.97	78.805	105.665	132.507	159.297	186.021	212.677	239.246
FC1(C=C)CO1	2365	88.0814	C4H5FO	2-fluoro-2-vinyloxirane	11	6	InChI=1S/C4H5FO/c1-2-4(5)3-6-4/h2H,1,3H2	InChIKey=WIJGQXGJZDTTIJ-UHFFFAOYSA-N	44.33	Pred	-79.43	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-139.796	-139.329	-115.479	-90.741	-65.477	-39.89	-14.13	11.723	37.594	63.445	89.251	114.994	140.661	166.254
FC1C(C=C)O1	2366	88.0814	C4H5FO	2-fluoro-3-vinyloxirane	11	6	InChI=1S/C4H5FO/c1-2-3-4(5)6-3/h2-4H,1H2	InChIKey=TWHUDPDLVWHVNV-UHFFFAOYSA-N	50.5	Pred	-91.7	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-128.296	-127.831	-103.948	-79.147	-53.788	-28.092	-2.211	23.769	49.775	75.769	101.713	127.592	153.402	179.137
FC1CC2C1O2	2367	88.0814	C4H5FO	2-fluoro-5-oxabicyclo[2.1.0]pentane	11	6	InChI=1S/C4H5FO/c5-2-1-3-4(2)6-3/h2-4H,1H2	InChIKey=TUHFDCFUZFNZGA-UHFFFAOYSA-N	54.44	Pred	-78.94	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-79.547	-79.053	-53.485	-26.846	0.414	28.038	55.852	83.764	111.699	139.618	167.489	195.293	223.018	250.662
C(=O)C(F)=C(C)	2368	88.0814	C4H5FO	2-fluorobut-2-enal	11	6	InChI=1S/C4H5FO/c1-2-4(5)3-6/h2-3H,1H3	InChIKey=QHVYVQRIAQVFIB-UHFFFAOYSA-N	88.08	Pred	-88.5	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-254.917	-254.479	-232.116	-208.906	-185.157	-161.078	-136.81	-112.443	-88.045	-63.656	-39.311	-15.021	9.193	33.329
C(=O)C(F)(C=C)	2369	88.0814	C4H5FO	2-fluorobut-3-enal	11	6	InChI=1S/C4H5FO/c1-2-4(5)3-6/h2-4H,1H2	InChIKey=WCFFFEPEUHTPSS-UHFFFAOYSA-N	70.42	Pred	-92.52	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-219.861	-219.414	-196.346	-172.412	-147.946	-123.15	-98.164	-73.084	-47.973	-22.871	2.177	27.176	52.1	76.945
OC(C(F)C#C)	2370	88.0814	C4H5FO	2-fluorobut-3-yn-1-ol	11	6	InChI=1S/C4H5FO/c1-2-4(5)3-6/h1,4,6H,3H2	InChIKey=CFNUTTJLKYTIMJ-UHFFFAOYSA-N	110.28	Pred	-47.1	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-121.669	-121.249	-99.83	-77.654	-55.017	-32.108	-9.042	14.094	37.25	60.388	83.467	106.489	129.434	152.301
OC(F)(C)(C#C)	2371	88.0814	C4H5FO	2-fluorobut-3-yn-2-ol	11	6	InChI=1S/C4H5FO/c1-3-4(2,5)6/h1,6H,2H3	InChIKey=IMLOLBCMZJCNBO-UHFFFAOYSA-N	81.6	Pred	-46.77	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-171.802	-171.371	-149.367	-126.718	-103.691	-80.439	-57.074	-33.662	-10.244	13.133	36.45	59.694	82.863	105.949
OC(C1)(C(F)=C1)	2372	88.0814	C4H5FO	2-fluorocyclobut-2-en-1-ol	11	6	InChI=1S/C4H5FO/c5-3-1-2-4(3)6/h1,4,6H,2H2	InChIKey=ZOYVKKVQELCSSF-UHFFFAOYSA-N	115.83	Pred	-47.62	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-140.948	-140.491	-117.07	-92.787	-67.993	-42.897	-17.641	7.694	33.047	58.373	83.647	108.853	133.991	159.036
C(=O)C(C1)(C1F)	2373	88.0814	C4H5FO	2-fluorocyclopropane-1-carbaldehyde	11	6	InChI=1S/C4H5FO/c5-4-1-3(4)2-6/h2-4H,1H2	InChIKey=KQRXEQPHXJGWGQ-UHFFFAOYSA-N	84.28	Pred	-73.24	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-193.507	-193.053	-169.591	-145.18	-120.194	-94.858	-69.326	-43.698	-18.032	7.618	33.221	58.764	84.245	109.636
C(F)OC(C#C)	2374	88.0814	C4H5FO	3-(fluoromethoxy)prop-1-yne	11	6	InChI=1S/C4H5FO/c1-2-3-6-4-5/h1H,3-4H2	InChIKey=JLTLRONZILTXDJ-UHFFFAOYSA-N	58.57	Pred	-74	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-87.279	-86.85	-64.865	-42.029	-18.668	5.014	28.874	52.827	76.809	100.777	124.7	148.566	172.364	196.081
C(F)C#COC	2375	88.0814	C4H5FO	3-fluoro-1-methoxyprop-1-yne	11	6	InChI=1S/C4H5FO/c1-6-4-2-3-5/h3H2,1H3	InChIKey=VXLWMRFCRPJYNS-UHFFFAOYSA-N	68.04	Pred	-41.67	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-47.288	-46.891	-26.543	-5.413	16.221	38.159	60.283	82.499	104.744	126.973	149.165	171.3	193.362	215.355
C(=O)C(C)=C(F)	2376	88.0814	C4H5FO	3-fluoro-2-methylacrylaldehyde	11	6	InChI=1S/C4H5FO/c1-4(2-5)3-6/h2-3H,1H3	InChIKey=CLKBKSGAGYWMIR-UHFFFAOYSA-N	88.08	Pred	-88.5	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-241.868	-241.429	-219.02	-195.766	-171.972	-147.846	-123.529	-99.119	-74.67	-50.233	-25.845	-1.508	22.758	46.942
COC(F)(C#C)	2377	88.0814	C4H5FO	3-fluoro-3-methoxyprop-1-yne	11	6	InChI=1S/C4H5FO/c1-3-4(5)6-2/h1,4H,2H3	InChIKey=FUNLTMXVWKGFSA-UHFFFAOYSA-N	43.01	Pred	-86.04	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-92.445	-92.012	-69.795	-46.8	-23.328	0.436	24.357	48.355	72.376	96.383	120.335	144.217	168.041	191.775
C(=O)C=C(F)(C)	2378	88.0814	C4H5FO	3-fluorobut-2-enal	11	6	InChI=1S/C4H5FO/c1-4(5)2-3-6/h2-3H,1H3	InChIKey=BKYOYQMAMYSBFC-UHFFFAOYSA-N	88.08	Pred	-88.5	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-270.968	-270.531	-248.118	-224.843	-201.032	-176.883	-152.545	-128.103	-103.628	-79.167	-54.743	-30.384	-6.084	18.134
C(=O)C(C(F)=C)	2379	88.0814	C4H5FO	3-fluorobut-3-enal	11	6	InChI=1S/C4H5FO/c1-4(5)2-3-6/h3H,1-2H2	InChIKey=GQRRKXPRWNPPTM-UHFFFAOYSA-N	78.65	Pred	-89.59	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-256.3	-255.86	-233.342	-209.958	-186.045	-161.802	-137.372	-112.848	-88.29	-63.749	-39.255	-14.823	9.547	33.834
OC(C1)(C=C1F)	2380	88.0814	C4H5FO	3-fluorocyclobut-2-en-1-ol	11	6	InChI=1S/C4H5FO/c5-3-1-4(6)2-3/h1,4,6H,2H2	InChIKey=GUWMEPNCCAUVDG-UHFFFAOYSA-N	115.83	Pred	-47.62	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-144.345	-143.885	-120.092	-95.443	-70.284	-44.83	-19.216	6.473	32.18	57.858	83.481	109.042	134.522	159.925
FC1C2(C1)CO2	2381	88.0814	C4H5FO	4-fluoro-1-oxaspiro[2.2]pentane	11	6	InChI=1S/C4H5FO/c5-3-1-4(3)2-6-4/h3H,1-2H2	InChIKey=YNTVEWZBTAPHKC-UHFFFAOYSA-N	48.31	Pred	-66.66	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-50.821	-50.343	-25.691	-0.071	26.118	52.644	79.359	106.163	132.994	159.801	186.565	213.254	239.875	266.42
C(=O)C=C(CF)	2382	88.0814	C4H5FO	4-fluorobut-2-enal	11	6	InChI=1S/C4H5FO/c5-3-1-2-4-6/h1-2,4H,3H2	InChIKey=BKQNGQBUTFQUGI-UHFFFAOYSA-N	94.73	Pred	-79.58	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-217.782	-217.329	-194.159	-170.051	-145.346	-120.269	-94.969	-69.559	-44.094	-18.634	6.788	32.164	57.47	82.698
C(=O)C(C=CF)	2383	88.0814	C4H5FO	4-fluorobut-3-enal	11	6	InChI=1S/C4H5FO/c5-3-1-2-4-6/h1,3-4H,2H2	InChIKey=QOTUPUIZZSTPMS-UHFFFAOYSA-N	94.73	Pred	-79.58	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-234.907	-234.482	-212.586	-189.782	-166.415	-142.695	-118.766	-94.736	-70.659	-46.587	-22.559	1.418	25.323	49.16
OC(CC#CF)	2384	88.0814	C4H5FO	4-fluorobut-3-yn-1-ol	11	6	InChI=1S/C4H5FO/c5-3-1-2-4-6/h6H,2,4H2	InChIKey=LVCLIDRPSGQIKQ-UHFFFAOYSA-N	132.92	Pred	-3.43	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-79.589	-79.181	-58.304	-36.69	-14.613	7.753	30.286	52.9	75.541	98.172	120.762	143.293	165.758	188.143
OC(C)(C#CF)	2385	88.0814	C4H5FO	4-fluorobut-3-yn-2-ol	11	6	InChI=1S/C4H5FO/c1-4(6)2-3-5/h4,6H,1H3	InChIKey=INFDBGTTZFARHX-UHFFFAOYSA-N	111.46	Pred	-17.2	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-90.38	-89.962	-68.584	-46.538	-24.08	-1.361	21.505	44.44	67.391	90.322	113.201	136.022	158.768	181.435
OC(C1F)(C=C1)	2386	88.0814	C4H5FO	4-fluorocyclobut-2-en-1-ol	11	6	InChI=1S/C4H5FO/c5-3-1-2-4(3)6/h1-4,6H	InChIKey=WLYWBYZRMQPCKU-UHFFFAOYSA-N	111.03	Pred	-57.4	Pred	N		4	5	0	0	0	0	1	0	0	0	1	0	0	0	0	-141.887	-141.418	-117.486	-92.674	-67.341	-41.703	-15.907	9.966	35.852	61.715	87.521	113.258	138.917	164.498
N#CSN=O	2387	88.084	CN2OS	cyanic nitrous thioanhydride	5	5	InChI=1S/CN2OS/c2-1-5-3-4	InChIKey=GKCLFRIPYBZAML-UHFFFAOYSA-N	148.19	Pred	5.75	Pred	N		1	0	0	0	0	0	0	0	0	2	1	0	1	0	0	252.365	252.423	255.437	259.109	263.053	267.153	271.35	276.709	287.01	297.239	307.4	317.511	327.577	337.593
NNC(F)(C#C)	2388	88.0854	C3H5FN2	(1-fluoroprop-2-yn-1-yl)hydrazine	11	6	InChI=1S/C3H5FN2/c1-2-3(4)6-5/h1,3,6H,5H2	InChIKey=WELOOLZIGWSOEO-UHFFFAOYSA-N	104.97	Pred	-16.74	Pred	N		3	5	0	0	0	0	1	0	0	2	0	0	0	0	0	211.573	212.179	243.026	274.782	307.074	339.673	372.418	405.222	438.013	470.744	503.392	535.935	568.371	600.684
NNC(C#CF)	2389	88.0854	C3H5FN2	(3-fluoroprop-2-yn-1-yl)hydrazine	11	6	InChI=1S/C3H5FN2/c4-2-1-3-6-5/h6H,3,5H2	InChIKey=NYFLXZAYPFWITG-UHFFFAOYSA-N	127.8	Pred	26.99	Pred	N		3	5	0	0	0	0	1	0	0	2	0	0	0	0	0	253.388	253.985	284.586	316.095	348.156	380.537	413.095	445.716	478.343	510.918	543.417	575.823	608.114	640.304
CC1(P)CC1	2390	88.0898	C4H9P	(1-methylcyclopropyl)phosphane	14	5	InChI=1S/C4H9P/c1-4(5)2-3-4/h2-3,5H2,1H3	InChIKey=CBBKHLTUXRTICV-UHFFFAOYSA-N	75.92	Pred	-67.22	Pred	N		4	9	0	0	0	0	0	0	0	0	0	1	0	0	0	135.931	136.57	169.87	204.918	241.005	277.717	314.786	352.044	389.367	426.68	465.005	507.376	549.858	592.012
C=C(C)CP	2391	88.0898	C4H9P	(2-methylallyl)phosphane	14	5	InChI=1S/C4H9P/c1-4(2)3-5/h1,3,5H2,2H3	InChIKey=FEOYEYLITBMPCC-UHFFFAOYSA-N	76.17	Pred	-95.93	Pred	N		4	9	0	0	0	0	0	0	0	0	0	1	0	0	0	90.904	91.52	123.722	157.622	192.547	228.103	264.016	300.121	336.297	372.473	409.667	450.9	492.251	533.283
PCC1CC1	2392	88.0898	C4H9P	(cyclopropylmethyl)phosphane	14	5	InChI=1S/C4H9P/c5-3-4-1-2-4/h4H,1-3,5H2	InChIKey=FWJIRQKTBXOQGX-UHFFFAOYSA-N	88.94	Pred	-75.37	Pred	N		4	9	0	0	0	0	0	0	0	0	0	1	0	0	0	132.738	133.377	166.879	202.231	238.694	275.823	313.342	351.068	388.873	426.682	465.513	508.393	551.389	594.07
CCP1CC1	2393	88.0898	C4H9P	1-ethylphosphirane	14	5	InChI=1S/C4H9P/c1-2-5-3-4-5/h2-4H2,1H3	InChIKey=KHBMOGCHGKJCJW-UHFFFAOYSA-N	73.59	Pred	-84.84	Pred	N		4	9	0	0	0	0	0	0	0	0	0	1	0	0	0	160.168	160.798	193.735	228.407	264.123	300.47	337.191	374.103	411.094	448.088	486.105	528.176	570.364	612.234
CP1CCC1	2394	88.0898	C4H9P	1-methylphosphetane	14	5	InChI=1S/C4H9P/c1-5-3-2-4-5/h2-4H2,1H3	InChIKey=LECUUHMLSYIDOX-UHFFFAOYSA-N	75.88	Pred	-85.93	Pred	N		4	9	0	0	0	0	0	0	0	0	0	1	0	0	0	120.389	121.053	155.508	191.78	229.132	267.146	305.538	344.13	382.81	421.495	461.202	504.964	548.851	592.418
CCC1CP1	2395	88.0898	C4H9P	2-ethylphosphirane	14	5	InChI=1S/C4H9P/c1-2-4-3-5-4/h4-5H,2-3H2,1H3	InChIKey=XZEBVKDAVOZAHU-UHFFFAOYSA-N	65.3	Pred	-88.7	Pred	N		4	9	0	0	0	0	0	0	0	0	0	1	0	0	0	149.912	150.56	184.333	219.906	256.563	293.879	331.576	369.479	407.467	445.452	484.468	527.531	570.715	613.576
CPCC=C	2396	88.0898	C4H9P	allyl(methyl)phosphane	14	5	InChI=1S/C4H9P/c1-3-4-5-2/h3,5H,1,4H2,2H3	InChIKey=CAPVDZRWHHENCL-UHFFFAOYSA-N	61.41	Pred	-101.44	Pred	N		4	9	0	0	0	0	0	0	0	0	0	1	0	0	0	100.888	101.49	132.885	165.957	200.046	234.753	269.823	305.08	340.419	375.749	412.098	452.5	493.016	533.212
C(=C/CP)\C	2397	88.0898	C4H9P	but-2-en-1-ylphosphane	14	5	InChI=1S/C4H9P/c1-2-3-4-5/h2-3H,4-5H2,1H3	InChIKey=QDWBHRYHSODJEG-UHFFFAOYSA-N	92.3	Pred	-85.9	Pred	N		4	9	0	0	0	0	0	0	0	0	0	1	0	0	0	91.994	92.6	124.111	157.346	191.638	226.581	261.896	297.418	333.029	368.633	405.266	445.949	486.746	527.228
C=CCCP	2398	88.0898	C4H9P	but-3-en-1-ylphosphane	14	5	InChI=1S/C4H9P/c1-2-3-4-5/h2H,1,3-5H2	InChIKey=LEXUGYVAEXLJBH-UHFFFAOYSA-N	82.93	Pred	-86.97	Pred	N		4	9	0	0	0	0	0	0	0	0	0	1	0	0	0	116.815	117.43	149.532	183.414	218.378	254.007	290.024	326.25	362.568	398.886	436.229	477.625	519.147	560.346
CC(P)C=C	2399	88.0898	C4H9P	but-3-en-2-ylphosphane	14	5	InChI=1S/C4H9P/c1-3-4(2)5/h3-4H,1,5H2,2H3	InChIKey=FOHQNSIGSFSYDB-UHFFFAOYSA-N	67.9	Pred	-98.86	Pred	N		4	9	0	0	0	0	0	0	0	0	0	1	0	0	0	112.639	113.259	145.597	179.621	214.672	250.348	286.386	322.614	358.922	395.229	432.548	473.917	515.406	556.574
PC1CCC1	2400	88.0898	C4H9P	cyclobutylphosphane	14	5	InChI=1S/C4H9P/c5-4-2-1-3-4/h4H,1-3,5H2	InChIKey=BQWISXYMCKRFKS-UHFFFAOYSA-N	91.18	Pred	-76.48	Pred	N		4	9	0	0	0	0	0	0	0	0	0	1	0	0	0	106.929	107.583	141.883	178.119	215.512	253.604	292.098	330.812	369.621	408.437	448.273	492.167	536.175	579.868
CPC1CC1	2401	88.0898	C4H9P	cyclopropyl(methyl)phosphane	14	5	InChI=1S/C4H9P/c1-5-4-2-3-4/h4-5H,2-3H2,1H3	InChIKey=ZTDHMWJQUHFIGL-UHFFFAOYSA-N	67.61	Pred	-89.78	Pred	N		4	9	0	0	0	0	0	0	0	0	0	1	0	0	0	126.294	126.923	159.589	194.029	229.525	265.653	302.15	338.841	375.603	412.366	450.147	491.974	533.917	575.54
CP(C)C=C	2402	88.0898	C4H9P	dimethyl(vinyl)phosphane	14	5	InChI=1S/C4H9P/c1-4-5(2)3/h4H,1H2,2-3H3	InChIKey=DSSXYAGZNBDVGP-UHFFFAOYSA-N	62.43	Pred	-101.83	Pred	N		4	9	0	0	0	0	0	0	0	0	0	1	0	0	0	100.4	100.999	132.175	164.895	198.55	232.781	267.341	302.078	336.877	371.667	407.474	447.321	487.29	526.935
CCPC=C	2403	88.0898	C4H9P	ethyl(vinyl)phosphane	14	5	InChI=1S/C4H9P/c1-3-5-4-2/h3,5H,1,4H2,2H3	InChIKey=AIHSIRBHMCWUDZ-UHFFFAOYSA-N	61.41	Pred	-101.44	Pred	N		4	9	0	0	0	0	0	0	0	0	0	1	0	0	0	107.551	108.149	139.406	172.344	206.306	240.893	275.85	311.001	346.236	381.464	417.723	458.024	498.457	538.563
C1CCCP1	2404	88.0898	C4H9P	phospholane	14	5	InChI=1S/C4H9P/c1-2-4-5-3-1/h5H,1-4H2	InChIKey=GWLJTAJEHRYMCA-UHFFFAOYSA-N	77.16	Pred	-86.63	Pred	N		4	9	0	0	0	0	0	0	0	0	0	1	0	0	0	72.914	73.591	108.931	146.282	184.839	224.131	263.851	303.807	343.877	383.961	425.085	470.265	515.575	560.568
CC1OC1CO	2405	88.106	C4H8O2	(3-methyloxiran-2-yl)methanol	14	6	InChI=1S/C4H8O2/c1-3-4(2-5)6-3/h3-5H,2H2,1H3	InChIKey=QQHZNUPEBVRUFO-UHFFFAOYSA-N	140.34	Pred	-34.47	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-155.184	-154.389	-113.777	-71.769	-28.949	14.334	57.846	101.433	145.01	188.496	231.863	275.074	318.129	361.003
OCOCC=C	2406	88.106	C4H8O2	(allyloxy)methanol	14	6	InChI=1S/C4H8O2/c1-2-3-6-4-5/h2,5H,1,3-4H2	InChIKey=ILKVDTFYHCTVMA-UHFFFAOYSA-N	136.14	Pred	-45.6	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-175.471	-174.683	-134.228	-92.424	-49.816	-6.757	36.526	79.892	123.245	166.517	209.661	252.657	295.497	338.162
OCC(O)(C1)(C1)	2407	88.106	C4H8O2	1-(hydroxymethyl)cyclopropan-1-ol	14	6	InChI=1S/C4H8O2/c5-3-4(6)1-2-4/h5-6H,1-3H2	InChIKey=NAQUXQVIOQVIKV-UHFFFAOYSA-N	171.88	Pred	5.93	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-164.85	-164.054	-123.212	-81.068	-38.185	5.105	48.588	92.127	135.629	179.036	222.308	265.422	308.373	351.142
OC(C)C1OC1	2408	88.106	C4H8O2	1-(oxiran-2-yl)ethan-1-ol	14	6	InChI=1S/C4H8O2/c1-3(5)4-2-6-4/h3-5H,2H2,1H3	InChIKey=LEJLUUHSOFWJSW-UHFFFAOYSA-N	125.87	Pred	-44.08	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-146.607	-145.801	-104.571	-61.976	-18.585	25.259	69.31	113.436	157.542	201.557	245.443	289.179	332.753	376.148
O1COCCC1	2409	88.106	C4H8O2	1,3-dioxane	14	6	InChI=1S/C4H8O2/c1-2-5-4-6-3-1/h1-4H2	InChIKey=VDFVNEFVBPFDSB-UHFFFAOYSA-N	106.1	Exp	-45	Exp	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-218.447	-217.579	-173.09	-126.858	-79.605	-31.76	16.396	64.685	112.998	161.255	209.405	257.427	305.29	352.989
O1CCOCC1	2410	88.106	C4H8O2	1,4-dioxane	14	6	InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2	InChIKey=RYHBNJHYFVUHQT-UHFFFAOYSA-N	101.5	Exp	11.8	Exp	Y	(Liebich and Woll 1977)	4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-184.941	-184.045	-137.938	-90.099	-41.242	8.208	57.964	107.855	157.772	207.629	257.381	306.994	356.465	405.766
OCC(CC)=O	2411	88.106	C4H8O2	1-hydroxybutan-2-one	14	6	InChI=1S/C4H8O2/c1-2-4(6)3-5/h5H,2-3H2,1H3	InChIKey=GFAZHVHNLUBROE-UHFFFAOYSA-N	160	Exp	-24.46	Pred	Y	(Wishart et al. 2013)	4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-272.496	-271.754	-233.622	-194.17	-153.945	-113.275	-72.386	-31.42	9.527	50.39	91.121	131.712	172.14	212.39
OC1(OC)CC1	2412	88.106	C4H8O2	1-methoxycyclopropan-1-ol	14	6	InChI=1S/C4H8O2/c1-6-4(5)2-3-4/h5H,2-3H2,1H3	InChIKey=HMVSIAPVFACVKH-UHFFFAOYSA-N	111.34	Pred	-31.04	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-153.26	-152.453	-111.096	-68.416	-24.979	18.88	62.934	107.048	151.131	195.113	238.965	282.66	326.19	369.538
OC(OC)C=C	2413	88.106	C4H8O2	1-methoxyprop-2-en-1-ol	14	6	InChI=1S/C4H8O2/c1-3-4(5)6-2/h3-5H,1H2,2H3	InChIKey=DIWQCPZQEPEQGB-UHFFFAOYSA-N	114.8	Pred	-59.33	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-175.943	-175.201	-137.259	-98.052	-58.103	-17.736	22.832	63.47	104.074	144.592	184.986	225.223	265.298	305.198
CC(COC)=O	2414	88.106	C4H8O2	1-methoxypropan-2-one	14	6	InChI=1S/C4H8O2/c1-4(5)3-6-2/h3H2,1-2H3	InChIKey=CUZLJOLBIRPEFB-UHFFFAOYSA-N	116	Exp	-61.89	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-222.057	-221.271	-181.059	-139.497	-97.137	-54.322	-11.278	31.847	74.953	117.98	160.878	203.624	246.217	288.631
COCC1OC1	2415	88.106	C4H8O2	2-(methoxymethyl)oxirane	14	6	InChI=1S/C4H8O2/c1-5-2-4-3-6-4/h4H,2-3H2,1H3	InChIKey=LKMJVFRMDSNFRT-UHFFFAOYSA-N	113	Exp	-68.26	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-111.575	-110.8	-71.101	-29.919	12.136	54.683	97.484	140.374	183.264	226.074	268.764	311.306	353.688	395.898
OCCOC=C	2416	88.106	C4H8O2	2-(vinyloxy)ethan-1-ol	14	6	InChI=1S/C4H8O2/c1-2-6-4-3-5/h2,5H,1,3-4H2	InChIKey=VUIWJRYTWUGOOF-UHFFFAOYSA-N	141.6	Exp	-45.6	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-161.949	-161.17	-121.357	-80.197	-38.241	4.166	46.796	89.513	132.216	174.83	217.331	259.682	301.873	343.895
CCOCC=O	2417	88.106	C4H8O2	2-ethoxyacetaldehyde	14	6	InChI=1S/C4H8O2/c1-2-6-4-3-5/h3H,2,4H2,1H3	InChIKey=IAHZBRPNDIVNNR-UHFFFAOYSA-N	109.88	Pred	-61.8	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-186.243	-185.482	-146.39	-105.871	-64.508	-22.663	19.429	61.613	103.795	145.897	187.874	229.714	271.39	312.893
OC(C)(C=O)C	2418	88.106	C4H8O2	2-hydroxy-2-methylpropanal	14	6	InChI=1S/C4H8O2/c1-4(2,6)3-5/h3,6H,1-2H3	InChIKey=HNVAGBIANFAIIL-UHFFFAOYSA-N	131.18	Pred	-35.07	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-256.755	-255.971	-215.96	-174.75	-132.844	-90.548	-48.072	-5.547	36.941	79.332	121.58	163.676	205.596	247.34
CC1OCCO1	2419	88.106	C4H8O2	2-methyl-1,3-dioxolane	14	6	InChI=1S/C4H8O2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3	InChIKey=HTWIZMNMTWYQRN-UHFFFAOYSA-N	81.5	Exp	-66.65	Pred	Y	(Duque et al. 2001)	4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-224.282	-223.428	-179.732	-134.424	-88.172	-41.38	5.683	52.86	100.038	147.15	194.141	240.99	287.683	334.205
OCC(CO)=C	2420	88.106	C4H8O2	2-methylenepropane-1,3-diol	14	6	InChI=1S/C4H8O2/c1-4(2-5)3-6/h5-6H,1-3H2	InChIKey=JFFYKITVXPZLQS-UHFFFAOYSA-N	188.52	Pred	-17.99	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-180.911	-180.109	-139.167	-96.878	-53.8	-10.276	33.471	77.295	121.107	164.834	208.435	251.893	295.194	338.314
O=CC(C)CO	2421	88.106	C4H8O2	3-hydroxy-2-methylpropanal	14	6	InChI=1S/C4H8O2/c1-4(2-5)3-6/h2,4,6H,3H2,1H3	InChIKey=JTMCAHGCWBGWRV-UHFFFAOYSA-N	157.62	Pred	-36.06	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-246.424	-245.622	-204.517	-161.998	-118.653	-74.828	-30.76	13.392	57.54	101.61	145.562	189.368	233.016	276.489
CC(C(O)C)=O	2422	88.106	C4H8O2	3-hydroxybutan-2-one	14	6	InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3	InChIKey=ROWKJAVDOGWPAT-UHFFFAOYSA-N	143	Exp	15	Exp	Y	(Glogowski et al. 2006, Ciolfe et al. 2012, Irwin et al. 2012)	4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-292.763	-291.979	-251.996	-210.747	-168.761	-126.358	-83.754	-41.081	1.561	44.111	86.528	128.797	170.901	212.829
CC(CC=O)O	2423	88.106	C4H8O2	3-hydroxybutanal	14	6	InChI=1S/C4H8O2/c1-4(6)2-3-5/h3-4,6H,2H2,1H3	InChIKey=HSJKGGMUJITCBW-UHFFFAOYSA-N	83	Exp	-38.13	Pred	Y	(Barker et al. 1983, Diaz et al. 2002, Gu et al. 2013)	4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-262.798	-261.989	-220.679	-177.967	-134.44	-90.445	-46.218	-1.902	42.402	86.623	130.722	174.674	218.465	262.096
COC1COC1	2424	88.106	C4H8O2	3-methoxyoxetane	14	6	InChI=1S/C4H8O2/c1-5-4-2-6-3-4/h4H,2-3H2,1H3	InChIKey=WCPLWTYNTSHPIU-UHFFFAOYSA-N	85.69	Pred	-69.36	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-132.627	-131.81	-89.919	-46.481	-2.141	42.707	87.812	133.017	178.218	223.333	268.332	313.186	357.875	402.4
O=CCCOC	2425	88.106	C4H8O2	3-methoxypropanal	14	6	InChI=1S/C4H8O2/c1-6-4-2-3-5/h3H,2,4H2,1H3	InChIKey=OXGJKCALURPRCN-UHFFFAOYSA-N	109.88	Pred	-61.8	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-184.249	-183.482	-144.084	-103.248	-61.554	-19.365	23.077	65.621	108.162	150.63	192.975	235.18	277.228	319.107
OC1(C)COC1	2426	88.106	C4H8O2	3-methyloxetan-3-ol	14	6	InChI=1S/C4H8O2/c1-4(5)2-6-3-4/h5H,2-3H2,1H3	InChIKey=DHDPUVPGALXWOL-UHFFFAOYSA-N	118.91	Pred	-28.42	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-167.999	-167.181	-125.29	-82.017	-37.945	6.567	51.289	96.071	140.834	185.5	230.029	274.406	318.613	362.646
OCCC(C)=O	2427	88.106	C4H8O2	4-hydroxybutan-2-one	14	6	InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3	InChIKey=LVSQXDHWDCMMRJ-UHFFFAOYSA-N	109	Exp	-24.46	Pred	Y	(The Good Scents Company)	4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-283.506	-282.753	-244.113	-204.143	-163.391	-122.186	-80.765	-39.261	2.219	43.622	84.897	126.028	166.988	207.787
O=CCCCO	2428	88.106	C4H8O2	4-hydroxybutanal	14	6	InChI=1S/C4H8O2/c5-3-1-2-4-6/h3,6H,1-2,4H2	InChIKey=PIAOXUVIBAKVSP-UHFFFAOYSA-N	170.57	Pred	-24.78	Pred	Y	(Schomburg et al. 2002)	4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-234.067	-233.279	-192.99	-151.284	-108.733	-65.696	-22.411	20.972	64.357	107.661	150.846	193.895	236.784	279.505
CC1OCOC1	2429	88.106	C4H8O2	4-methyl-1,3-dioxolane	14	6	InChI=1S/C4H8O2/c1-4-2-5-3-6-4/h4H,2-3H2,1H3	InChIKey=SBUOHGKIOVRDKY-UHFFFAOYSA-N	93.58	Pred	-66.65	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-218.609	-217.802	-176.292	-133.157	-89.079	-44.456	0.446	45.459	90.48	135.429	180.262	224.954	269.49	313.856
OC/C=C/CO	2430	88.106	C4H8O2	but-2-ene-1,4-diol	14	6	InChI=1S/C4H8O2/c5-3-1-2-4-6/h1-2,5-6H,3-4H2	InChIKey=ORTVZLZNOYNASJ-UHFFFAOYSA-N	131	Exp	25	Exp	Y	(DNP 2017)	4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-192.297	-191.572	-154.518	-116.188	-77.099	-37.586	2.145	41.948	81.731	121.428	161.002	200.429	239.695	278.787
OCC(O)(C=C)	2431	88.106	C4H8O2	but-3-ene-1,2-diol	14	6	InChI=1S/C4H8O2/c1-2-4(6)3-5/h2,4-6H,1,3H2	InChIKey=ITMIAZBRRZANGB-UHFFFAOYSA-N	196.5	Exp	-22.47	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-183.513	-182.739	-143.277	-102.55	-61.095	-19.225	22.845	64.979	107.09	149.108	190.998	232.735	274.309	315.712
OC(=O)C(CC)	2432	88.106	C4H8O2	butyric acid	14	6	InChI=1S/C4H8O2/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)	InChIKey=FERIUCNNQQJTOY-UHFFFAOYSA-N	163.5	Exp	-7.9	Exp	Y	(Ciolfe et al. 2012, Irwin et al. 2012, ExPaSy 2015)	4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-356.306	-355.511	-314.94	-273.003	-230.262	-187.06	-143.625	-100.104	-56.599	-13.165	30.14	73.304	116.307	159.14
OC(C1)C(O)(C1)	2433	88.106	C4H8O2	cyclobutane-1,2-diol	14	6	InChI=1S/C4H8O2/c5-3-1-2-4(3)6/h3-6H,1-2H2	InChIKey=MHPMXFUDCYMCOE-UHFFFAOYSA-N	181.79	Pred	-7.01	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-210.371	-209.571	-168.578	-126.165	-82.934	-39.253	4.644	48.609	92.552	136.413	180.14	223.716	267.132	310.369
OCOC1CC1	2434	88.106	C4H8O2	cyclopropoxymethanol	14	6	InChI=1S/C4H8O2/c5-3-6-4-1-2-4/h4-5H,1-3H2	InChIKey=OOYRBLVPWUUMOC-UHFFFAOYSA-N	141.65	Pred	-34.14	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-157.311	-156.501	-115.014	-72.098	-28.36	15.833	60.254	104.752	149.228	193.618	237.876	281.99	325.936	369.708
CCOC(C)=O	2435	88.106	C4H8O2	ethyl acetate	14	6	InChI=1S/C4H8O2/c1-3-6-4(2)5/h3H2,1-2H3	InChIKey=XEKOWRVHYACXOJ-UHFFFAOYSA-N	77.1	Exp	-83.6	Exp	Y	(Diaz et al. 2002, Hansen and Schieberle 2005, Irwin et al. 2012, DNP 2017)	4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-328.855	-328.08	-288.245	-247.042	-205.035	-162.564	-119.86	-77.071	-34.287	8.412	50.984	93.422	135.686	177.784
OC(C(C)C)=O	2436	88.106	C4H8O2	isobutyric acid	14	6	InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)	InChIKey=KQNPFQTWMSNSAP-UHFFFAOYSA-N	154.4	Exp	-46	Exp	Y	(Braja et al. 1993, Jollivet et al. 1993, Irwin et al. 2012, DNP 2017)	4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-316.69	-315.916	-276.323	-235.445	-193.801	-151.732	-109.45	-67.097	-24.766	17.478	59.591	101.56	143.363	184.992
O=COC(C)C	2437	88.106	C4H8O2	isopropyl formate	14	6	InChI=1S/C4H8O2/c1-4(2)6-3-5/h3-4H,1-2H3	InChIKey=RMOUBSOVHSONPZ-UHFFFAOYSA-N	68.2	Exp	-80	Exp	Y	(Wishart et al. 2013)	4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-291.311	-290.523	-250.282	-208.674	-166.253	-123.37	-80.257	-37.054	6.129	49.238	92.218	135.05	177.727	220.23
COC(CC)=O	2438	88.106	C4H8O2	methyl propionate	14	6	InChI=1S/C4H8O2/c1-3-4(5)6-2/h3H2,1-2H3	InChIKey=RJUFJBKOKNCXHH-UHFFFAOYSA-N	79.8	Exp	-87.5	Exp	Y	(Leejeerajumnean et al. 2001, Leejeerajumnean et al. 2001)	4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-294.61	-293.831	-253.962	-212.713	-170.647	-128.106	-85.324	-42.451	0.419	43.21	85.88	128.404	170.776	212.974
OCC1OCC1	2439	88.106	C4H8O2	oxetan-2-ylmethanol	14	6	InChI=1S/C4H8O2/c5-3-4-1-2-6-4/h4-5H,1-3H2	InChIKey=PQZJTHGEFIQMCO-UHFFFAOYSA-N	148.84	Pred	-31.63	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-164.796	-164.022	-124.221	-82.902	-40.704	1.995	44.939	87.981	131.008	173.965	216.793	259.482	302.008	344.361
OCC1COC1	2440	88.106	C4H8O2	oxetan-3-ylmethanol	14	6	InChI=1S/C4H8O2/c5-1-4-2-6-3-4/h4-5H,1-3H2	InChIKey=SWYHWLFHDVMLHO-UHFFFAOYSA-N	148.84	Pred	-31.63	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-157.452	-156.662	-116.035	-73.887	-30.845	12.697	56.493	100.384	144.267	188.074	231.762	275.304	318.687	361.892
O=COCCC	2441	88.106	C4H8O2	propyl formate	14	6	InChI=1S/C4H8O2/c1-2-3-6-4-5/h4H,2-3H2,1H3	InChIKey=KFNNIILCVOLYIR-UHFFFAOYSA-N	80.9	Exp	-92.9	Exp	Y	(The Good Scents Company , Burdock and Fenaroli 2010)	4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-278.908	-278.149	-239.05	-198.498	-157.075	-115.148	-72.965	-30.681	11.606	53.826	95.927	137.885	179.694	221.329
OC1CCCO1	2442	88.106	C4H8O2	tetrahydrofuran-2-ol	14	6	InChI=1S/C4H8O2/c5-4-2-1-3-6-4/h4-5H,1-3H2	InChIKey=JNODDICFTDYODH-UHFFFAOYSA-N	143.69	Pred	-34.89	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-278.18	-277.349	-234.805	-190.664	-145.596	-100	-54.133	-8.157	37.82	83.731	129.519	175.175	220.668	265.991
OC1COCC1	2443	88.106	C4H8O2	tetrahydrofuran-3-ol	14	6	InChI=1S/C4H8O2/c5-4-1-2-6-3-4/h4-5H,1-3H2	InChIKey=XDPCNPCKDGQBAN-UHFFFAOYSA-N	181	Exp	-34.89	Pred	N		4	8	0	0	0	0	0	0	0	0	2	0	0	0	0	-231.154	-230.319	-187.564	-143.207	-97.916	-52.095	-5.998	40.205	86.412	132.554	178.578	224.461	270.185	315.746
ONC(N)=CC	2444	88.11	C3H8N2O	1-(hydroxyamino)prop-1-en-1-amine	14	6	InChI=1S/C3H8N2O/c1-2-3(4)5-6/h2,5-6H,4H2,1H3	InChIKey=DJMDFLMNIBZMDQ-UHFFFAOYSA-N	206.42	Pred	17.49	Pred	N		3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	91.656	92.604	141.098	190.899	241.442	292.379	343.477	394.6	445.654	496.568	547.31	597.855	648.19	698.311
NC(C(C)=O)N	2445	88.11	C3H8N2O	1,1-diaminopropan-2-one	14	6	InChI=1S/C3H8N2O/c1-2(6)3(4)5/h3H,4-5H2,1H3	InChIKey=HTVWFMUWWPKVJJ-UHFFFAOYSA-N	157.11	Pred	14.97	Pred	N		3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	-44.162	-43.201	5.729	56.024	107.101	158.592	210.263	261.973	313.613	365.126	416.465	467.614	518.555	569.277
NC(N(C)C)=O	2446	88.11	C3H8N2O	1,1-dimethylurea	14	6	InChI=1S/C3H8N2O/c1-5(2)3(4)6/h1-2H3,(H2,4,6)	InChIKey=YBBLOADPFWKNGS-UHFFFAOYSA-N	196.02	Pred	180	Exp	Y	(de Lacy Costello et al. 2014)	3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	-77.221	-76.262	-27.333	22.981	74.084	125.61	177.311	229.046	280.714	332.252	383.603	434.768	485.725	536.461
CNC(NC)=O	2447	88.11	C3H8N2O	1,3-dimethylurea	14	6	InChI=1S/C3H8N2O/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)	InChIKey=MGJKQDOBUOMPEZ-UHFFFAOYSA-N	191.6	Pred	20.19	Pred	N		3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	-81.571	-80.655	-33.746	14.579	63.725	113.316	163.1	212.929	262.7	312.341	361.814	411.098	460.171	509.028
NC(NCC)=O	2448	88.11	C3H8N2O	1-ethylurea	14	6	InChI=1S/C3H8N2O/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)	InChIKey=RYECOJGRJDOGPP-UHFFFAOYSA-N	197.87	Pred	92.5	Exp	N		3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	-113.649	-112.683	-63.373	-12.656	38.859	90.809	142.946	195.124	247.241	299.226	351.043	402.668	454.087	505.296
NC(CC)N=O	2449	88.11	C3H8N2O	1-nitrosopropan-1-amine	14	6	InChI=1S/C3H8N2O/c1-2-3(4)5-6/h3H,2,4H2,1H3	InChIKey=YXVGTXDOLCHDTO-UHFFFAOYSA-N	81.92	Pred	-17.89	Pred	N		3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	155.951	156.898	205.262	255.064	305.682	356.744	408	459.29	510.523	561.625	612.55	663.283	713.81	764.125
O=C(N)CNC	2450	88.11	C3H8N2O	2-(methylamino)acetamide	14	6	InChI=1S/C3H8N2O/c1-5-2-3(4)6/h5H,2H2,1H3,(H2,4,6)	InChIKey=CBBFWSMELCDMPZ-UHFFFAOYSA-N	233.7	Pred	51.64	Pred	N		3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	-70.424	-69.469	-20.857	29.213	80.118	131.479	183.046	234.655	286.21	337.646	388.906	439.981	490.855	541.51
CNC(CN)=O	2451	88.11	C3H8N2O	2-amino-N-methylacetamide	14	6	InChI=1S/C3H8N2O/c1-5-3(6)2-4/h2,4H2,1H3,(H,5,6)	InChIKey=UUYDPHCMCYSNAY-UHFFFAOYSA-N	242.22	Pred	57.68	Pred	N		3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	-64.244	-63.31	-15.704	33.344	83.219	133.547	184.086	234.675	285.205	335.614	385.856	435.905	485.759	535.393
NC(C(N)=O)C	2452	88.11	C3H8N2O	2-aminopropanamide	14	6	InChI=1S/C3H8N2O/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)	InChIKey=HQMLIDZJXVVKCW-UHFFFAOYSA-N	236.97	Pred	56.97	Pred	N		3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	-93.815	-92.85	-43.763	6.683	57.905	109.545	161.362	213.212	265.001	316.654	368.138	419.43	470.519	521.395
NC(N)=COC	2453	88.11	C3H8N2O	2-methoxyethene-1,1-diamine	14	6	InChI=1S/C3H8N2O/c1-6-2-3(4)5/h2H,4-5H2,1H3	InChIKey=BEXSTKPHVHPXMK-UHFFFAOYSA-N	151.05	Pred	-2.67	Pred	N		3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	29.036	29.967	77.444	126.216	175.714	225.603	275.649	325.712	375.701	425.56	475.23	524.704	573.98	623.027
NC(N)=CCO	2454	88.11	C3H8N2O	3,3-diaminoprop-2-en-1-ol	14	6	InChI=1S/C3H8N2O/c4-3(5)1-2-6/h1,6H,2,4-5H2	InChIKey=FLZGOVYSIMMLPR-UHFFFAOYSA-N	207.34	Pred	24.5	Pred	N		3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	-20.5	-19.53	29.737	80.274	131.532	183.175	234.976	286.795	338.542	390.145	441.581	492.82	543.849	594.665
NCCC(N)=O	2455	88.11	C3H8N2O	3-aminopropanamide	14	6	InChI=1S/C3H8N2O/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)	InChIKey=RSDOASZYYCOXIB-UHFFFAOYSA-N	247.75	Pred	65.44	Pred	Y	(Granvogl et al. 2004, Wishart et al. 2013)	3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	-87.625	-86.679	-38.566	10.969	61.316	112.108	163.096	214.128	265.104	315.962	366.648	417.142	467.444	517.525
NCCNC=O	2456	88.11	C3H8N2O	N-(2-aminoethyl)formamide	14	6	InChI=1S/C3H8N2O/c4-1-2-5-3-6/h3H,1-2,4H2,(H,5,6)	InChIKey=VAFIWTIWOOZYCZ-UHFFFAOYSA-N	243.87	Pred	62.49	Pred	N		3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	-46.382	-45.441	2.632	52.247	102.75	153.749	204.973	256.259	307.506	358.635	409.604	460.386	510.977	561.352
O=CNN(C)C	2457	88.11	C3H8N2O	N',N'-dimethylformohydrazide	14	6	InChI=1S/C3H8N2O/c1-5(2)4-3-6/h3H,1-2H3,(H,4,6)	InChIKey=ALTGURJQVWBILJ-UHFFFAOYSA-N	212.68	Pred	36.14	Pred	N		3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	31.498	32.457	81.458	131.881	183.119	234.795	286.661	338.56	390.392	442.087	493.601	544.926	596.043	646.932
NNC1COC1	2458	88.11	C3H8N2O	oxetan-3-ylhydrazine	14	6	InChI=1S/C3H8N2O/c4-5-3-1-6-2-3/h3,5H,1-2,4H2	InChIKey=QXQOUOWBVTUODX-UHFFFAOYSA-N	143.87	Pred	-1.17	Pred	N		3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	135.953	136.948	187.882	240.507	294.103	348.232	402.617	457.074	511.496	565.81	619.969	673.939	727.714	781.277
NNC(CC)=O	2459	88.11	C3H8N2O	propionohydrazide	14	6	InChI=1S/C3H8N2O/c1-2-3(6)5-4/h2,4H2,1H3,(H,5,6)	InChIKey=DXGIRFAFSFKYCF-UHFFFAOYSA-N	242.22	Pred	57.68	Pred	N		3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	-7.531	-6.58	41.831	91.681	142.361	193.494	244.834	296.222	347.559	398.766	449.813	500.67	551.322	601.76
OC1CNNC1	2460	88.11	C3H8N2O	pyrazolidin-4-ol	14	6	InChI=1S/C3H8N2O/c6-3-1-4-5-2-3/h3-6H,1-2H2	InChIKey=RPHNCVUQQDZKLE-UHFFFAOYSA-N	205.72	Pred	37.89	Pred	N		3	8	0	0	0	0	0	0	0	2	1	0	0	0	0	61.836	62.845	114.643	168.164	222.661	277.696	332.975	388.325	443.637	498.83	553.865	608.713	663.356	717.789
[N@H]=C(N)N(N)C	2461	88.114	C2H8N4	1-methylhydrazine-1-carboximidamide	14	6	InChI=1S/C2H8N4/c1-6(5)2(3)4/h5H2,1H3,(H3,3,4)	InChIKey=FQWDTSZAFLNHAT-UHFFFAOYSA-N	191.31	Pred	25.26	Pred	N		2	8	0	0	0	0	0	0	0	4	0	0	0	0	0	333.966	335.085	392.133	450.613	509.88	569.524	629.297	689.038	748.655	808.077	867.269	926.214	984.896	1043.318
CNC(=N)NN	2462	88.114	C2H8N4	N-methylhydrazinecarboximidamide	14	6	InChI=1S/C2H8N4/c1-5-2(3)6-4/h4H2,1H3,(H3,3,5,6)	InChIKey=QAUFIQWONOAGSU-UHFFFAOYSA-N	193.65	Pred	23.68	Pred	N		2	8	0	0	0	0	0	0	0	4	0	0	0	0	0	324.969	326.096	383.55	442.505	502.291	562.494	622.846	683.188	743.417	803.467	863.289	922.872	982.203	1041.263
C1OC=CS1	2463	88.124	C3H4OS	1,3-oxathiole	9	5	InChI=1S/C3H4OS/c1-2-5-3-4-1/h1-2H,3H2	InChIKey=OHOXMCCFSFSRMD-UHFFFAOYSA-N	115.25	Pred	-38.02	Pred	N		3	4	0	0	0	0	0	0	0	0	1	0	1	0	0	0.085	0.321	12.974	27.188	42.24	57.817	73.725	90.935	113.168	135.379	157.545	179.657	201.706	223.692
C1\C=C/OS1	2464	88.124	C3H4OS	3H-1,2-oxathiole	9	5	InChI=1S/C3H4OS/c1-2-4-5-3-1/h1-2H,3H2	InChIKey=RELAJOWOFXGXHI-UHFFFAOYSA-N	115.25	Pred	-38.02	Pred	N		3	4	0	0	0	0	0	0	0	0	1	0	1	0	0	11.6	11.844	24.766	39.298	54.699	70.647	86.956	104.573	127.232	149.877	172.481	195.041	217.542	239.984
O=CCC=S	2465	88.124	C3H4OS	3-thioxopropanal	9	5	InChI=1S/C3H4OS/c4-2-1-3-5/h2-3H,1H2	InChIKey=FWSRAGKXTNZFDH-UHFFFAOYSA-N	66.04	Pred	-84.43	Pred	N		3	4	0	0	0	0	0	0	0	0	1	0	1	0	0	31.235	31.43	41.809	53.698	66.422	79.668	93.264	108.162	128.098	148.009	167.881	187.699	207.458	227.153
O=S=CC=C	2466	88.124	C3H4OS	allylidene-lambda4-sulfanone	9	5	InChI=1S/C3H4OS/c1-2-3-5-4/h2-3H,1H2	InChIKey=BUJKIAZCTPEQSJ-UHFFFAOYSA-N	154.87	Pred	-30.38	Pred	N		3	4	0	0	0	0	0	0	0	0	1	0	1	0	0	66.432	66.643	77.848	90.507	103.968	117.932	132.228	147.828	168.458	189.066	209.637	230.151	250.615	271.009
C=CC(=O)S	2467	88.124	C3H4OS	prop-2-enethioic S-acid	9	5	InChI=1S/C3H4OS/c1-2-3(4)5/h2H,1H2,(H,4,5)	InChIKey=WRIQZMMFAMFZSM-UHFFFAOYSA-N	127.84	Pred	-51.99	Pred	Y	(Schomburg et al. 2002)	3	4	0	0	0	0	0	0	0	0	1	0	1	0	0	-19.241	-19.028	-7.752	4.872	18.226	32.044	46.166	61.576	81.996	102.389	122.725	143.013	163.231	183.385
O=C1SCC1	2468	88.124	C3H4OS	thietan-2-one	9	5	InChI=1S/C3H4OS/c4-3-1-2-5-3/h1-2H2	InChIKey=KYSLXZJXRBTXDF-UHFFFAOYSA-N	145.58	Pred	-6.96	Pred	N		3	4	0	0	0	0	0	0	0	0	1	0	1	0	0	-52.883	-52.647	-40.122	-26.044	-11.122	4.327	20.12	37.227	59.357	81.476	103.55	125.572	147.545	169.444
O=C1CSC1	2469	88.124	C3H4OS	thietan-3-one	9	5	InChI=1S/C3H4OS/c4-3-1-5-2-3/h1-2H2	InChIKey=DQOHDRDDPZNSQI-UHFFFAOYSA-N	145.58	Pred	-6.96	Pred	N		3	4	0	0	0	0	0	0	0	0	1	0	1	0	0	-33.782	-33.538	-20.588	-6.115	9.167	24.952	41.064	58.475	80.903	103.303	125.654	147.951	170.184	192.352
C(C1)(C1)(C(F)C)	2470	88.1254	C5H9F	(1-fluoroethyl)cyclopropane	15	6	InChI=1S/C5H9F/c1-4(6)5-2-3-5/h4-5H,2-3H2,1H3	InChIKey=HDGGACUUOSAWJS-UHFFFAOYSA-N	37.26	Pred	-107.71	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-103.787	-103.044	-64.653	-24.559	16.573	58.329	100.434	142.715	185.05	227.36	269.587	311.705	353.695	395.536
C(C1)(C1)(CCF)	2471	88.1254	C5H9F	(2-fluoroethyl)cyclopropane	15	6	InChI=1S/C5H9F/c6-4-3-5-1-2-5/h5H,1-4H2	InChIKey=DAGWSDFKLAQZJR-UHFFFAOYSA-N	52.94	Pred	-95.64	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-83.469	-82.734	-44.716	-4.923	35.96	77.501	119.414	161.524	203.7	245.856	287.936	329.91	371.759	413.463
C(CF)(C1)(CC1)	2472	88.1254	C5H9F	(fluoromethyl)cyclobutane	15	6	InChI=1S/C5H9F/c6-4-5-2-1-3-5/h5H,1-4H2	InChIKey=DVWNEKRVAURHBQ-UHFFFAOYSA-N	55.29	Pred	-96.71	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-116.528	-115.753	-75.707	-33.791	9.263	53.015	97.158	141.509	185.93	230.342	274.68	318.911	363.025	406.996
C(C)(CF)(C1)(C1)	2473	88.1254	C5H9F	1-(fluoromethyl)-1-methylcyclopropane	15	6	InChI=1S/C5H9F/c1-5(4-6)2-3-5/h2-4H2,1H3	InChIKey=RBRBGSGTTGYKKT-UHFFFAOYSA-N	39.23	Pred	-87.69	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-85.766	-85.012	-46.234	-5.791	35.666	77.738	120.153	162.735	205.369	247.974	290.49	332.892	375.166	417.284
CC1CC1CF	2474	88.1254	C5H9F	1-(fluoromethyl)-2-methylcyclopropane	15	6	InChI=1S/C5H9F/c1-4-2-5(4)3-6/h4-5H,2-3H2,1H3	InChIKey=XIBXZMBFIUQURO-UHFFFAOYSA-N	45.44	Pred	-99.94	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-89.122	-88.389	-50.748	-11.399	29.002	70.043	111.446	153.024	194.671	236.289	277.832	319.264	360.57	401.727
C(F)(C1)(C1)(CC)	2475	88.1254	C5H9F	1-ethyl-1-fluorocyclopropane	15	6	InChI=1S/C5H9F/c1-2-5(6)3-4-5/h2-4H2,1H3	InChIKey=IYPJIFIEFDIOEM-UHFFFAOYSA-N	39.23	Pred	-87.69	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-108.562	-107.812	-69.234	-28.989	12.274	54.139	96.352	138.729	181.156	223.551	265.862	308.06	350.131	392.042
C(C1)(C1F)(CC)	2476	88.1254	C5H9F	1-ethyl-2-fluorocyclopropane	15	6	InChI=1S/C5H9F/c1-2-4-3-5(4)6/h4-5H,2-3H2,1H3	InChIKey=PDUJPCBHGQMGIR-UHFFFAOYSA-N	45.44	Pred	-99.94	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-88.217	-87.462	-48.603	-8.039	33.578	75.826	118.437	161.223	204.075	246.897	289.645	332.282	374.792	417.15
CC1CC1(C)F	2477	88.1254	C5H9F	1-fluoro-1,2-dimethylcyclopropane	15	6	InChI=1S/C5H9F/c1-4-3-5(4,2)6/h4H,3H2,1-2H3	InChIKey=GZUVNBWHRBZUMN-UHFFFAOYSA-N	31.6	Pred	-92.04	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-112.544	-111.785	-72.645	-31.912	9.798	52.094	94.718	137.494	180.315	223.101	265.8	308.382	350.821	393.118
C(F)(C)(C1)(CC1)	2478	88.1254	C5H9F	1-fluoro-1-methylcyclobutane	15	6	InChI=1S/C5H9F/c1-5(6)3-2-4-5/h2-4H2,1H3	InChIKey=QXNDYAQIYCLBJC-UHFFFAOYSA-N	41.63	Pred	-88.75	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-161.603	-160.831	-121.135	-79.703	-37.217	5.898	49.364	93.004	136.697	180.362	223.941	267.413	310.753	353.949
FC1C(C)C1C	2479	88.1254	C5H9F	1-fluoro-2,3-dimethylcyclopropane	15	6	InChI=1S/C5H9F/c1-3-4(2)5(3)6/h3-5H,1-2H3	InChIKey=REYLNXBSMHOQSQ-UHFFFAOYSA-N	37.87	Pred	-104.28	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-94.963	-94.206	-55.083	-14.32	27.451	69.841	112.569	155.466	198.418	241.345	284.187	326.913	369.513	411.961
C(F)=C(C)(CC)	2480	88.1254	C5H9F	1-fluoro-2-methylbut-1-ene	15	6	InChI=1S/C5H9F/c1-3-5(2)4-6/h4H,3H2,1-2H3	InChIKey=CVAGHOPBSLAOLN-UHFFFAOYSA-N	49.45	Pred	-115.14	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-150.348	-149.658	-114.146	-77.052	-38.97	-0.282	38.748	77.954	117.219	156.46	195.621	234.672	273.596	312.368
C(C)=C(C)(CF)	2481	88.1254	C5H9F	1-fluoro-2-methylbut-2-ene	15	6	InChI=1S/C5H9F/c1-3-5(2)4-6/h3H,4H2,1-2H3	InChIKey=ZBPPWQIUYYVBQU-UHFFFAOYSA-N	49.45	Pred	-115.14	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-144.648	-143.959	-108.452	-71.369	-33.294	5.385	44.406	83.604	122.861	162.095	201.239	240.28	279.188	317.946
C(C)(C1)(C(F)C1)	2482	88.1254	C5H9F	1-fluoro-2-methylcyclobutane	15	6	InChI=1S/C5H9F/c1-4-2-3-5(4)6/h4-5H,2-3H2,1H3	InChIKey=ZDVTWWKORPXWMB-UHFFFAOYSA-N	47.82	Pred	-101.01	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-135.872	-135.092	-94.877	-52.863	-9.754	34.018	78.169	122.504	166.905	211.292	255.602	299.804	343.874	387.805
C(C)(C)(C=CF)	2483	88.1254	C5H9F	1-fluoro-3-methylbut-1-ene	15	6	InChI=1S/C5H9F/c1-5(2)3-4-6/h3-5H,1-2H3	InChIKey=XBYUYHSJGKUARD-UHFFFAOYSA-N	40.87	Pred	-118.17	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-137.851	-137.151	-101.113	-63.508	-24.92	14.27	53.795	93.498	133.258	172.992	212.641	252.189	291.606	330.867
C(CF)=C(C)(C)	2484	88.1254	C5H9F	1-fluoro-3-methylbut-2-ene	15	6	InChI=1S/C5H9F/c1-5(2)3-4-6/h3H,4H2,1-2H3	InChIKey=CWGSHJFRUVPYTQ-UHFFFAOYSA-N	49.45	Pred	-115.14	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-149.448	-148.758	-113.249	-76.156	-38.071	0.617	39.653	78.857	118.123	157.363	196.521	235.571	274.487	313.257
C(C)(C1)(CC1F)	2485	88.1254	C5H9F	1-fluoro-3-methylcyclobutane	15	6	InChI=1S/C5H9F/c1-4-2-5(6)3-4/h4-5H,2-3H2,1H3	InChIKey=MVPSCFJABIGCOE-UHFFFAOYSA-N	47.82	Pred	-101.01	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-140.27	-139.492	-99.378	-57.473	-14.479	29.176	73.201	117.414	161.692	205.954	250.132	294.207	338.154	381.962
C(C)(CC=CF)	2486	88.1254	C5H9F	1-fluoropent-1-ene	15	6	InChI=1S/C5H9F/c1-2-3-4-5-6/h4-5H,2-3H2,1H3	InChIKey=RXIBYUVWJMXQDK-UHFFFAOYSA-N	56.48	Pred	-106.11	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-138.388	-137.708	-102.563	-65.767	-27.939	10.534	49.367	88.396	127.492	166.573	205.583	244.482	283.265	321.9
C(CF)=C(CC)	2487	88.1254	C5H9F	1-fluoropent-2-ene	15	6	InChI=1S/C5H9F/c1-2-3-4-5-6/h3-4H,2,5H2,1H3	InChIKey=NNEHUKSSIOGPFD-UHFFFAOYSA-N	56.48	Pred	-106.11	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-130.288	-129.608	-94.456	-57.642	-19.788	18.716	57.581	96.643	135.768	174.886	213.924	252.858	291.676	330.341
C=C(CF)(CC)	2488	88.1254	C5H9F	2-(fluoromethyl)but-1-ene	15	6	InChI=1S/C5H9F/c1-3-5(2)4-6/h2-4H2,1H3	InChIKey=OGZYUTIWWCMENH-UHFFFAOYSA-N	39.49	Pred	-116.39	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-127.438	-126.75	-91.396	-54.41	-16.408	22.217	61.19	100.346	139.567	178.759	217.873	256.882	295.761	334.492
C(C)(C)(C1)(C1F)	2489	88.1254	C5H9F	2-fluoro-1,1-dimethylcyclopropane	15	6	InChI=1S/C5H9F/c1-5(2)3-4(5)6/h4H,3H2,1-2H3	InChIKey=XXVGLXNVQQFQOB-UHFFFAOYSA-N	31.6	Pred	-92.04	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-96.714	-95.955	-56.814	-16.079	25.621	67.906	110.511	153.274	196.077	238.843	281.519	324.075	366.498	408.774
C(C)(C)(C(F)=C)	2491	88.1254	C5H9F	2-fluoro-3-methylbut-1-ene	15	6	InChI=1S/C5H9F/c1-4(2)5(3)6/h4H,3H2,1-2H3	InChIKey=NSPSHZZZNJMFNW-UHFFFAOYSA-N	23.53	Pred	-128.55	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-154.101	-153.398	-117.148	-79.364	-40.622	-1.297	38.351	78.159	118.019	157.845	197.591	237.222	276.717	316.068
C(F)(C)=C(C)(C)	2492	88.1254	C5H9F	2-fluoro-3-methylbut-2-ene	15	6	InChI=1S/C5H9F/c1-4(2)5(3)6/h1-3H3	InChIKey=NOMDHIWJYVRCNL-UHFFFAOYSA-N	42.36	Pred	-124.19	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-180.808	-180.109	-144.239	-106.868	-68.557	-29.673	9.534	48.892	88.304	127.683	166.974	206.146	245.191	284.086
C(C)(CC(F)=C)	2493	88.1254	C5H9F	2-fluoropent-1-ene	15	6	InChI=1S/C5H9F/c1-3-4-5(2)6/h2-4H2,1H3	InChIKey=GLJQTKPYRMOZCQ-UHFFFAOYSA-N	39.49	Pred	-116.39	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-156.038	-155.355	-120.01	-83.05	-45.093	-6.517	32.403	71.5	110.658	149.789	188.847	227.792	266.612	305.288
C(F)(C)=C(CC)	2494	88.1254	C5H9F	2-fluoropent-2-ene	15	6	InChI=1S/C5H9F/c1-3-4-5(2)6/h4H,3H2,1-2H3	InChIKey=IGCRFRIDPCUOGM-UHFFFAOYSA-N	49.45	Pred	-115.14	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-167.348	-166.658	-131.144	-94.054	-55.979	-17.297	21.727	60.924	100.182	139.414	178.567	217.606	256.522	295.288
C=C(C)(C(F)C)	2495	88.1254	C5H9F	3-fluoro-2-methylbut-1-ene	15	6	InChI=1S/C5H9F/c1-4(2)5(3)6/h5H,1H2,2-3H3	InChIKey=PDLUPZMLPPSKKB-UHFFFAOYSA-N	23.53	Pred	-128.55	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-148.701	-147.997	-111.747	-73.951	-35.2	4.129	43.786	83.604	123.47	163.298	203.045	242.677	282.172	321.527
C(F)(C)(C)(C=C)	2496	88.1254	C5H9F	3-fluoro-3-methylbut-1-ene	15	6	InChI=1S/C5H9F/c1-4-5(2,3)6/h4H,1H2,2-3H3	InChIKey=VEFUEZBNYXOTDQ-UHFFFAOYSA-N	20.22	Pred	-113.83	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-146.495	-145.737	-107.006	-66.786	-25.649	16.042	58.041	100.181	142.365	184.511	226.562	268.495	310.292	351.941
C(C)(C(F)C=C)	2497	88.1254	C5H9F	3-fluoropent-1-ene	15	6	InChI=1S/C5H9F/c1-3-5(6)4-2/h3,5H,1,4H2,2H3	InChIKey=OZSQOSMBDJJIIJ-UHFFFAOYSA-N	30.8	Pred	-119.45	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-130.341	-129.647	-93.757	-56.243	-17.722	21.414	60.901	100.57	140.297	180.003	219.628	259.144	298.529	337.779
C(C)=C(F)(CC)	2498	88.1254	C5H9F	3-fluoropent-2-ene	15	6	InChI=1S/C5H9F/c1-3-5(6)4-2/h3H,4H2,1-2H3	InChIKey=KOUNOBXGDXRSLR-UHFFFAOYSA-N	49.45	Pred	-115.14	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-167.748	-167.058	-131.541	-94.448	-56.365	-17.672	21.365	60.578	99.848	139.09	178.258	217.31	256.236	295.026
C=C(C)(CCF)	2499	88.1254	C5H9F	4-fluoro-2-methylbut-1-ene	15	6	InChI=1S/C5H9F/c1-5(2)3-4-6/h1,3-4H2,2H3	InChIKey=ZNOJMLZHXBZGPS-UHFFFAOYSA-N	39.49	Pred	-116.39	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-134.938	-134.254	-98.89	-61.894	-23.877	14.751	53.735	92.895	132.117	171.316	210.432	249.442	288.32	327.061
C(C)(CF)(C=C)	2500	88.1254	C5H9F	4-fluoro-3-methylbut-1-ene	15	6	InChI=1S/C5H9F/c1-3-5(2)4-6/h3,5H,1,4H2,2H3	InChIKey=JMYDKBCTDNYJCG-UHFFFAOYSA-N	30.8	Pred	-119.45	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-116.741	-116.043	-80.158	-42.653	-4.133	35.006	74.495	114.166	153.901	193.61	233.242	272.767	312.165	351.415
C(F)(C)(CC=C)	2501	88.1254	C5H9F	4-fluoropent-1-ene	15	6	InChI=1S/C5H9F/c1-3-4-5(2)6/h3,5H,1,4H2,2H3	InChIKey=CRUUZSWMWWYYEP-UHFFFAOYSA-N	30.8	Pred	-119.45	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-139.341	-138.647	-102.758	-65.247	-26.727	12.407	51.891	91.552	131.272	170.97	210.586	250.096	289.475	328.71
C(C)=C(C(F)C)	2502	88.1254	C5H9F	4-fluoropent-2-ene	15	6	InChI=1S/C5H9F/c1-3-4-5(2)6/h3-5H,1-2H3	InChIKey=LZUVXWHJKUVDMO-UHFFFAOYSA-N	40.87	Pred	-118.17	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-151.651	-150.954	-114.902	-77.272	-38.658	0.566	40.128	79.866	119.667	159.437	199.121	238.699	278.149	317.453
C(CF)(CC=C)	2503	88.1254	C5H9F	5-fluoropent-1-ene	15	6	InChI=1S/C5H9F/c1-2-3-4-5-6/h2H,1,3-5H2	InChIKey=VIPRHKFYPRGVOD-UHFFFAOYSA-N	46.61	Pred	-107.33	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-118.278	-117.601	-82.614	-45.934	-8.193	30.197	68.963	107.92	146.952	185.967	224.903	263.742	302.46	341.031
C(C)=C(CCF)	2504	88.1254	C5H9F	5-fluoropent-2-ene	15	6	InChI=1S/C5H9F/c1-2-3-4-5-6/h2-3H,4-5H2,1H3	InChIKey=XWJRCNQFQUBEAV-UHFFFAOYSA-N	56.48	Pred	-106.11	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-135.888	-135.208	-100.058	-63.246	-25.398	13.1	51.955	91.006	130.126	169.23	208.261	247.189	285.985	324.643
C(CC1)(CC1F)	2505	88.1254	C5H9F	fluorocyclopentane	15	6	InChI=1S/C5H9F/c6-5-3-1-2-4-5/h5H,1-4H2	InChIKey=YHYNFMGKZFOMAG-UHFFFAOYSA-N	57.64	Pred	-97.78	Pred	N		5	9	0	0	0	0	1	0	0	0	0	0	0	0	0	-191.594	-190.819	-150.908	-109.041	-65.971	-22.173	22.051	66.502	111.035	155.572	200.047	244.42	288.679	332.798
C(=C=S)=S	2506	88.142	C2S2	ethene-1,2-dithione	4	4	InChI=1S/C2S2/c3-1-2-4	InChIKey=JFSYYGOHKMDXOA-UHFFFAOYSA-N	-32.21	Pred	-130.43	Pred	N		2	0	0	0	0	0	0	0	0	0	0	0	2	0	0	217.957	217.585	199.362	182.614	166.604	151.098	135.985	123.352	120.762	118.168	115.593	113.025	110.473	107.946
CCOCCC	2507	88.15	C5H12O	1-ethoxypropane	18	6	InChI=1S/C5H12O/c1-3-5-6-4-2/h3-5H2,1-2H3	InChIKey=NVJUHMXYKCUMQA-UHFFFAOYSA-N	63.2	Exp	-127.5	Exp	N		5	12	0	0	0	0	0	0	0	0	1	0	0	0	0	-115.967	-114.919	-60.946	-4.795	52.674	110.921	169.584	228.423	287.288	346.072	404.701	463.136	521.359	579.339
COCC(C)C	2508	88.15	C5H12O	1-methoxy-2-methylpropane	18	6	InChI=1S/C5H12O/c1-5(2)4-6-3/h5H,4H2,1-3H3	InChIKey=ZYVYEJXMYBUCMN-UHFFFAOYSA-N	58.6	Exp	-100.03	Pred	Y	(Fiedler et al. 2001)	5	12	0	0	0	0	0	0	0	0	1	0	0	0	0	-107.369	-106.3	-51.373	5.667	63.984	123.046	182.504	242.131	301.765	361.311	420.701	479.893	538.864	597.599
COCCCC	2509	88.15	C5H12O	1-methoxybutane	18	6	InChI=1S/C5H12O/c1-3-4-5-6-2/h3-5H2,1-2H3	InChIKey=CXBDYQVECUFKRK-UHFFFAOYSA-N	70.1	Exp	-115.5	Exp	N		5	12	0	0	0	0	0	0	0	0	1	0	0	0	0	-102.466	-101.417	-47.643	8.331	65.628	123.712	182.209	240.895	299.603	358.235	416.709	474.994	533.063	590.895
OCC(C)(C)C	2510	88.15	C5H12O	2,2-dimethylpropan-1-ol	18	6	InChI=1S/C5H12O/c1-5(2,3)4-6/h6H,4H2,1-3H3	InChIKey=KPSSIOMAKSHJJG-UHFFFAOYSA-N	113.5	Exp	52.5	Exp	Y	(Fischer et al. 1999)	5	12	0	0	0	0	0	0	0	0	1	0	0	0	0	-166.535	-165.509	-112.93	-58.393	-2.686	53.693	110.418	167.276	224.124	280.859	337.427	393.788	449.924	505.812
CCOC(C)C	2511	88.15	C5H12O	2-ethoxypropane	18	6	InChI=1S/C5H12O/c1-4-6-5(2)3/h5H,4H2,1-3H3	InChIKey=XSJVWZAETSBXKU-UHFFFAOYSA-N	54.1	Exp	-100.03	Pred	Y	(Yang et al. 2012, Abd El-Hady and Shaker 2013, de Lacy Costello et al. 2014, Ama et al. 2015)	5	12	0	0	0	0	0	0	0	0	1	0	0	0	0	-127.168	-126.103	-71.378	-14.559	43.522	102.34	161.545	220.914	280.287	339.572	398.692	457.612	516.315	574.78
COC(C)(C)C	2512	88.15	C5H12O	2-methoxy-2-methylpropane	18	6	InChI=1S/C5H12O/c1-5(2,3)6-4/h1-4H3	InChIKey=BZLVMXJERCGZMT-UHFFFAOYSA-N	55	Exp	-108.6	Exp	Y	(de Lacy Costello et al. 2014)	5	12	0	0	0	0	0	0	0	0	1	0	0	0	0	-119.716	-118.608	-61.791	-3.01	56.944	117.577	178.551	239.661	300.757	361.743	422.561	483.164	543.544	603.675
COC(CC)C	2513	88.15	C5H12O	2-methoxybutane	18	6	InChI=1S/C5H12O/c1-4-5(2)6-3/h5H,4H2,1-3H3	InChIKey=FVNIMHIOIXPIQT-UHFFFAOYSA-N	65	Exp	-100	Exp	Y	(El-Sayed 2014)	5	12	0	0	0	0	0	0	0	0	1	0	0	0	0	-113.769	-112.704	-58.071	-1.322	56.699	115.471	174.632	233.956	293.295	352.541	411.629	470.52	529.192	587.619
OCC(CC)C	2514	88.15	C5H12O	2-methylbutan-1-ol	18	6	InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3	InChIKey=QPRQEDXDYOZYLA-UHFFFAOYSA-N	128	Exp	-61.49	Pred	Y	(Diaz et al. 2002, Hansen and Schieberle 2005, Irwin et al. 2012)	5	12	0	0	0	0	0	0	0	0	1	0	0	0	0	-147.412	-146.371	-93.008	-37.559	19.147	76.588	134.411	192.405	250.407	308.32	366.067	423.622	480.951	538.051
OC(C)(CC)C	2515	88.15	C5H12O	2-methylbutan-2-ol	18	6	InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3	InChIKey=MSXVEPNJUHWQHW-UHFFFAOYSA-N	102.4	Exp	-9.1	Exp	Y	(Wishart et al. 2013)	5	12	0	0	0	0	0	0	0	0	1	0	0	0	0	-167.485	-166.39	-110.354	-52.366	6.782	66.601	126.756	187.048	247.323	307.489	367.483	427.265	486.83	546.142
OCCC(C)C	2516	88.15	C5H12O	3-methylbutan-1-ol	18	6	InChI=1S/C5H12O/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3	InChIKey=PHTQWCKDNZKARW-UHFFFAOYSA-N	131.1	Exp	-117.2	Exp	Y	(Ron and Louisa 1993, Ciolfe et al. 2012, Irwin et al. 2012, DNP 2017)	5	12	0	0	0	0	0	0	0	0	1	0	0	0	0	-146.538	-145.497	-92.121	-36.663	20.051	77.503	135.34	193.344	251.357	309.277	367.035	424.602	481.945	539.057
OC(C(C)C)C	2517	88.15	C5H12O	3-methylbutan-2-ol	18	6	InChI=1S/C5H12O/c1-4(2)5(3)6/h4-6H,1-3H3	InChIKey=MXLMTQWGSQIYOW-UHFFFAOYSA-N	112	Exp	-75.36	Pred	Y	(Mozga et al. 2009, Ouzouni et al. 2009)	5	12	0	0	0	0	0	0	0	0	1	0	0	0	0	-157.566	-156.508	-102.253	-45.988	11.481	69.642	128.166	186.838	245.508	304.073	362.467	420.668	478.639	536.366
OCCCCC	2518	88.15	C5H12O	pentan-1-ol	18	6	InChI=1S/C5H12O/c1-2-3-4-5-6/h6H,2-5H2,1H3	InChIKey=AMQJEAYHLZJPGS-UHFFFAOYSA-N	137.9	Exp	-78.9	Exp	Y	(Cha and Cadwallader 1995, Cho et al. 2008, Irwin et al. 2012)	5	12	0	0	0	0	0	0	0	0	1	0	0	0	0	-147.677	-146.671	-94.926	-41.016	14.202	70.193	126.591	183.168	239.775	296.295	352.667	408.842	464.808	520.534
OC(CCC)C	2519	88.15	C5H12O	pentan-2-ol	18	6	InChI=1S/C5H12O/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3	InChIKey=JYVLIDXNZAXMDK-UHFFFAOYSA-N	119.3	Exp	-73	Exp	Y	(Jollivet et al. 1993, Cha and Cadwallader 1995)	5	12	0	0	0	0	0	0	0	0	1	0	0	0	0	-159.926	-158.89	-105.824	-50.679	5.716	62.843	120.35	178.022	235.703	293.289	350.712	407.947	464.957	521.728
OC(CC)CC	2520	88.15	C5H12O	pentan-3-ol	18	6	InChI=1S/C5H12O/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3	InChIKey=AQIXEPGDORPWBJ-UHFFFAOYSA-N	116.2	Exp	-69	Exp	Y	(Cha and Cadwallader 1995, DNP 2017)	5	12	0	0	0	0	0	0	0	0	1	0	0	0	0	-158.291	-157.228	-102.656	-46.004	11.91	70.56	129.591	188.788	248	307.115	366.073	424.831	483.372	541.676
CN(N(C)C)C	2521	88.154	C4H12N2	1,1,2,2-tetramethylhydrazine	18	6	InChI=1S/C4H12N2/c1-5(2)6(3)4/h1-4H3	InChIKey=DHBZRQXIRAEMRO-UHFFFAOYSA-N	70.12	Pred	-73.05	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	236.359	237.623	302.484	369.539	437.878	506.934	576.333	645.84	715.303	784.616	853.707	922.557	991.123	1059.408
CCN(N)CC	2522	88.154	C4H12N2	1,1-diethylhydrazine	18	6	InChI=1S/C4H12N2/c1-3-6(5)4-2/h3-5H2,1-2H3	InChIKey=IFZHGQSUNAKKSN-UHFFFAOYSA-N	99	Exp	-35.7	Pred	Y	(de Lacy Costello et al. 2014)	4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	183.863	185.101	248.581	314.296	381.337	449.128	517.288	585.581	653.848	721.985	789.913	857.6	925.029	992.174
CCNNCC	2523	88.154	C4H12N2	1,2-diethylhydrazine	18	6	InChI=1S/C4H12N2/c1-3-5-6-4-2/h5-6H,3-4H2,1-2H3	InChIKey=YCBOYOYVDOUXLH-UHFFFAOYSA-N	85.5	Exp	-40.11	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	178.882	180.124	243.908	310.013	377.499	445.781	514.456	583.289	652.11	720.803	789.306	857.575	925.587	993.321
CN(NC)CC	2524	88.154	C4H12N2	1-ethyl-1,2-dimethylhydrazine	18	6	InChI=1S/C4H12N2/c1-4-6(3)5-2/h5H,4H2,1-3H3	InChIKey=WYPLHOKZQLARTP-UHFFFAOYSA-N	92.31	Pred	-56.48	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	208.457	209.717	274.204	340.94	409.004	477.816	546.995	616.306	685.583	754.728	823.666	892.358	960.786	1028.926
CN(N)C(C)C	2525	88.154	C4H12N2	1-isopropyl-1-methylhydrazine	18	6	InChI=1S/C4H12N2/c1-4(2)6(3)5/h4H,5H2,1-3H3	InChIKey=XYQCAFWEBBSSKS-UHFFFAOYSA-N	96.66	Pred	-47.41	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	187.979	189.234	253.473	319.89	387.595	456.025	524.806	593.711	662.578	731.301	799.818	868.094	936.102	1003.821
CNNC(C)C	2526	88.154	C4H12N2	1-isopropyl-2-methylhydrazine	18	6	InChI=1S/C4H12N2/c1-4(2)6-5-3/h4-6H,1-3H3	InChIKey=ANLRYZKIYUPHRY-UHFFFAOYSA-N	99.44	Pred	-51.8	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	177.238	178.473	241.763	307.296	374.16	441.778	509.77	577.897	645.998	713.972	781.734	849.26	916.524	983.51
CN(N)CCC	2527	88.154	C4H12N2	1-methyl-1-propylhydrazine	18	6	InChI=1S/C4H12N2/c1-3-4-6(2)5/h3-5H2,1-2H3	InChIKey=JOFQXPUKJJQCPW-UHFFFAOYSA-N	111.05	Pred	-35.7	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	183.457	184.706	248.678	314.895	382.444	450.747	519.429	588.248	657.041	725.7	794.166	862.386	930.343	998.026
CNNCCC	2528	88.154	C4H12N2	1-methyl-2-propylhydrazine	18	6	InChI=1S/C4H12N2/c1-3-4-6-5-2/h5-6H,3-4H2,1-2H3	InChIKey=BFIMWLBHXWBHBQ-UHFFFAOYSA-N	113.77	Pred	-40.11	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	180.586	181.817	245.077	310.659	377.629	445.394	513.565	581.889	650.206	718.402	786.4	854.166	921.675	988.911
CN(NCC)C	2529	88.154	C4H12N2	2-ethyl-1,1-dimethylhydrazine	18	6	InChI=1S/C4H12N2/c1-4-5-6(2)3/h5H,4H2,1-3H3	InChIKey=TWWCBLSUGOSDIY-UHFFFAOYSA-N	92.31	Pred	-56.48	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	201.284	202.527	266.174	332.053	399.254	467.199	535.507	603.937	672.338	740.592	808.639	876.442	943.979	1011.236
CC(N)(C)CN	2530	88.154	C4H12N2	2-methylpropane-1,2-diamine	18	6	InChI=1S/C4H12N2/c1-4(2,6)3-5/h3,5-6H2,1-2H3	InChIKey=OPCJOXGBLDJWRM-UHFFFAOYSA-N	126.9	Pred	-4.47	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	99.467	100.741	165.902	233.147	301.603	370.745	440.21	509.781	579.305	648.686	717.847	786.768	855.419	923.787
NCC(C)CN	2531	88.154	C4H12N2	2-methylpropane-1,3-diamine	18	6	InChI=1S/C4H12N2/c1-4(2-5)3-6/h4H,2-3,5-6H2,1H3	InChIKey=BDXGMDGYOIWKIF-UHFFFAOYSA-N	135.95	Pred	-10.54	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	129.773	130.996	193.666	258.537	324.709	391.63	458.915	526.335	593.735	660.999	728.066	794.894	861.466	927.759
NC(CC)CN	2532	88.154	C4H12N2	butane-1,2-diamine	18	6	InChI=1S/C4H12N2/c1-2-4(6)3-5/h4H,2-3,5-6H2,1H3	InChIKey=ULEAQRIQMIQDPJ-UHFFFAOYSA-N	135.95	Pred	-10.54	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	112.682	113.936	178.157	244.57	312.28	380.731	449.545	518.495	587.416	656.208	724.798	793.15	861.243	929.059
CC(N)CCN	2533	88.154	C4H12N2	butane-1,3-diamine	18	6	InChI=1S/C4H12N2/c1-4(6)2-3-5/h4H,2-3,5-6H2,1H3	InChIKey=RGTXVXDNHPWPHH-UHFFFAOYSA-N	140	Exp	-10.54	Pred	Y	(Ulrich 2006, de Lacy Costello et al. 2014)	4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	116.359	117.616	181.962	248.507	316.359	384.944	453.898	522.981	592.04	660.971	729.7	798.195	866.423	934.377
NCCCCN	2534	88.154	C4H12N2	butane-1,4-diamine	18	6	InChI=1S/C4H12N2/c5-3-1-2-4-6/h1-6H2	InChIKey=KIDHWZJUCRJVML-UHFFFAOYSA-N	158.5	Exp	27.5	Exp	Y	(Fox and Wallace. 1997, Irwin et al. 2012, DNP 2017)	4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	123.617	124.837	187.361	252.151	318.29	385.201	452.503	519.95	587.39	654.707	721.829	788.723	855.355	921.716
C[C@@H](N)[C@H](N)C	2535	88.154	C4H12N2	butane-2,3-diamine	18	6	InChI=1S/C4H12N2/c1-3(5)4(2)6/h3-4H,5-6H2,1-2H3	InChIKey=GHWVXCQZPNWFRO-UHFFFAOYSA-N	122.14	Pred	-22.07	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	120.481	121.748	186.448	253.263	321.318	390.075	459.162	528.364	597.527	666.543	735.357	803.923	872.222	940.244
NNCCCC	2536	88.154	C4H12N2	butylhydrazine	18	6	InChI=1S/C4H12N2/c1-2-3-4-6-5/h6H,2-5H2,1H3	InChIKey=XKLVLDXNZDIDKQ-UHFFFAOYSA-N	131.88	Pred	-19.53	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	164.534	165.774	229.448	295.453	362.85	431.052	499.669	568.452	637.233	705.896	774.374	842.617	910.611	978.332
NNCC(C)C	2537	88.154	C4H12N2	isobutylhydrazine	18	6	InChI=1S/C4H12N2/c1-4(2)3-6-5/h4,6H,3,5H2,1-2H3	InChIKey=NGSOWKPBNFOQCR-UHFFFAOYSA-N	117.97	Pred	-31.09	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	163.005	164.256	228.334	294.662	362.336	430.78	499.619	568.597	637.567	706.41	775.058	843.467	911.626	979.507
NCCN(C)C	2538	88.154	C4H12N2	N1,N1-dimethylethane-1,2-diamine	18	6	InChI=1S/C4H12N2/c1-6(2)4-3-5/h3-5H2,1-2H3	InChIKey=DILRJUIACXKSQE-UHFFFAOYSA-N	105	Exp	-35.7	Pred	Y	(de Lacy Costello et al. 2014)	4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	158.657	159.883	222.862	288.059	354.569	421.826	489.445	557.199	624.918	692.507	759.883	827.02	893.897	960.489
CNCCNC	2539	88.154	C4H12N2	N1,N2-dimethylethane-1,2-diamine	18	6	InChI=1S/C4H12N2/c1-5-3-4-6-2/h5-6H,3-4H2,1-2H3	InChIKey=KVKFRMCSXWQSNT-UHFFFAOYSA-N	120	Exp	-40.11	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	160.444	161.677	224.866	290.37	357.261	424.939	493.015	561.244	629.459	697.557	765.45	833.116	900.525	967.648
NCCNCC	2540	88.154	C4H12N2	N1-ethylethane-1,2-diamine	18	6	InChI=1S/C4H12N2/c1-2-6-4-3-5/h6H,2-5H2,1H3	InChIKey=SCZVXVGZMZRGRU-UHFFFAOYSA-N	129	Exp	-19.53	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	134.997	136.225	199.226	264.499	331.126	398.527	466.311	534.239	602.15	669.935	737.526	804.881	871.975	938.789
NC(C)CNC	2541	88.154	C4H12N2	N1-methylpropane-1,2-diamine	18	6	InChI=1S/C4H12N2/c1-4(5)3-6-2/h4,6H,3,5H2,1-2H3	InChIKey=WJVAPEMLIPHCJB-UHFFFAOYSA-N	117.97	Pred	-31.09	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	120.519	121.769	185.64	251.731	319.136	387.29	455.809	524.465	593.091	661.584	729.87	797.923	865.714	933.228
NCCCNC	2542	88.154	C4H12N2	N1-methylpropane-1,3-diamine	18	6	InChI=1S/C4H12N2/c1-6-4-2-3-5/h6H,2-5H2,1H3	InChIKey=QHJABUZHRJTCAR-UHFFFAOYSA-N	131.88	Pred	-19.53	Pred	Y	(Bhardwaj et al. 2014)	4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	143.119	144.35	207.29	272.524	339.124	406.508	474.284	542.212	610.13	677.924	745.524	812.887	879.994	946.829
NCC(C)NC	2543	88.154	C4H12N2	N2-methylpropane-1,2-diamine	18	6	InChI=1S/C4H12N2/c1-4(3-5)6-2/h4,6H,3,5H2,1-2H3	InChIKey=GINJNNGWMNSBIG-UHFFFAOYSA-N	117.97	Pred	-31.09	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	136.863	138.125	202.801	269.696	337.912	406.875	476.206	545.673	615.113	684.422	753.528	822.392	891	959.32
NNC(CC)C	2544	88.154	C4H12N2	sec-butylhydrazine	18	6	InChI=1S/C4H12N2/c1-3-4(2)6-5/h4,6H,3,5H2,1-2H3	InChIKey=SFSUYFSIKDDLOL-UHFFFAOYSA-N	117.97	Pred	-31.09	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	169.312	170.566	234.82	301.326	369.17	437.778	506.773	575.911	645.032	714.031	782.823	851.389	919.693	987.722
NNC(C)(C)C	2545	88.154	C4H12N2	tert-butylhydrazine	18	6	InChI=1S/C4H12N2/c1-4(2,3)6-5/h6H,5H2,1-3H3	InChIKey=MUQNAPSBHXFMHT-UHFFFAOYSA-N	108.65	Pred	-25.1	Pred	N		4	12	0	0	0	0	0	0	0	2	0	0	0	0	0	157.295	158.563	223.558	290.664	359.006	428.049	497.426	566.917	636.364	705.668	774.763	843.61	912.193	980.491
SC1(CC1)C	2546	88.168	C4H8S	1-methylcyclopropane-1-thiol	13	5	InChI=1S/C4H8S/c1-4(5)2-3-4/h5H,2-3H2,1H3	InChIKey=SLQHOXCRMPGSKK-UHFFFAOYSA-N	98.78	Pred	-58	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	89.319	89.824	116.046	144.357	173.832	204.016	234.631	266.588	303.552	340.465	377.272	413.957	450.515	486.934
CC1(C)CS1	2547	88.168	C4H8S	2,2-dimethylthiirane	13	5	InChI=1S/C4H8S/c1-4(2)3-5-4/h3H2,1-2H3	InChIKey=HGJOFJDIHKHKAU-UHFFFAOYSA-N	81.48	Pred	-42.56	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	83.774	84.275	110.299	138.442	167.788	197.874	228.41	260.305	297.231	334.103	370.895	407.562	444.105	480.516
CC1C(C)S1	2548	88.168	C4H8S	2,3-dimethylthiirane	13	5	InChI=1S/C4H8S/c1-3-4(2)5-3/h3-4H,1-2H3	InChIKey=ZMJBHCIEMIVIFZ-UHFFFAOYSA-N	87.34	Pred	-54.92	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	76.993	77.487	103.197	131.09	160.218	190.118	220.491	252.234	289.021	325.772	362.432	398.984	435.415	471.716
CCC1CS1	2549	88.168	C4H8S	2-ethylthiirane	13	5	InChI=1S/C4H8S/c1-2-4-3-5-4/h4H,2-3H2,1H3	InChIKey=ZXKFFOMHVCMTEV-UHFFFAOYSA-N	94.4	Pred	-50.74	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	91.411	91.903	117.59	145.515	174.721	204.713	235.195	267.056	303.968	340.846	377.64	414.327	450.901	487.342
C/C(C)=C\S	2550	88.168	C4H8S	2-methylprop-1-ene-1-thiol	13	5	InChI=1S/C4H8S/c1-4(2)3-5/h3,5H,1-2H3	InChIKey=FIEMNCUPUKWJBC-UHFFFAOYSA-N	108.16	Pred	-85.7	Pred	Y	(DNP 2017)	4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	46.757	47.224	71.481	97.793	125.263	153.455	182.094	212.076	247.093	282.061	316.928	351.686	386.311	420.806
SCC(C)=C	2551	88.168	C4H8S	2-methylprop-2-ene-1-thiol	13	5	InChI=1S/C4H8S/c1-4(2)3-5/h5H,1,3H2,2H3	InChIKey=UFJYVTQALAAQEQ-UHFFFAOYSA-N	99.01	Pred	-86.71	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	64.314	64.788	89.569	116.394	144.376	173.075	202.203	232.684	268.188	303.643	338.999	374.239	409.355	444.332
CC1SCC1	2552	88.168	C4H8S	2-methylthietane	13	5	InChI=1S/C4H8S/c1-4-2-3-5-4/h4H,2-3H2,1H3	InChIKey=DUTRXPYVMIFJQZ-UHFFFAOYSA-N	107	Exp	-51.85	Pred	Y	(El-Sayed 2014)	4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	59.234	59.742	86.332	115.239	145.457	176.486	208.017	240.933	278.908	316.842	354.705	392.468	430.105	467.616
CC1CSC1	2553	88.168	C4H8S	3-methylthietane	13	5	InChI=1S/C4H8S/c1-4-2-5-3-4/h4H,2-3H2,1H3	InChIKey=AICMILUQCQAHLV-UHFFFAOYSA-N	96.62	Pred	-51.85	Pred	Y	(de Lacy Costello et al. 2014)	4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	63.599	64.108	90.969	120.13	150.594	181.856	213.61	246.75	284.938	323.091	361.159	399.122	436.966	474.676
CSCC=C	2554	88.168	C4H8S	allyl(methyl)sulfane	13	5	InChI=1S/C4H8S/c1-3-4-5-2/h3H,1,4H2,2H3	InChIKey=NVLPQIPTCCLBEU-UHFFFAOYSA-N	92	Exp	-83.08	Pred	Y	(Irwin et al. 2012, DNP 2017)	4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	79.909	80.352	103.504	128.716	155.093	182.187	209.725	238.613	272.534	306.407	340.182	373.843	407.38	440.782
SC/C=C/C	2555	88.168	C4H8S	but-2-ene-1-thiol	13	5	InChI=1S/C4H8S/c1-2-3-4-5/h2-3,5H,4H2,1H3	InChIKey=PSKWBKFCLVNPMT-UHFFFAOYSA-N	114.6	Pred	-76.84	Pred	Y	(Kjaer 1977, Irwin et al. 2012)	4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	61.43	61.891	85.948	112.081	139.405	167.467	195.985	225.863	260.775	295.645	330.421	365.092	399.637	434.042
S\C(=C/C)C	2556	88.168	C4H8S	but-2-ene-2-thiol	13	5	InChI=1S/C4H8S/c1-3-4(2)5/h3,5H,1-2H3	InChIKey=LQBYMQRGPKLTII-UHFFFAOYSA-N	108.16	Pred	-85.7	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	47.812	48.269	72.244	98.268	125.45	153.357	181.707	211.413	246.15	280.835	315.43	349.905	384.26	418.473
SCCC=C	2557	88.168	C4H8S	but-3-ene-1-thiol	13	5	InChI=1S/C4H8S/c1-2-3-4-5/h2,5H,1,3-4H2	InChIKey=MMALMXBEMBYJSC-UHFFFAOYSA-N	105.55	Pred	-77.83	Pred	Y	ref	4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	74.973	75.438	99.645	125.979	153.521	181.811	210.564	240.68	275.837	310.948	345.973	380.888	415.68	450.342
SC(C=C)C	2558	88.168	C4H8S	but-3-ene-2-thiol	13	5	InChI=1S/C4H8S/c1-3-4(2)5/h3-5H,1H2,2H3	InChIKey=FRBFUAKXOIGPDP-UHFFFAOYSA-N	91.03	Pred	-89.57	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	68.253	68.727	93.494	120.307	148.288	176.989	206.139	236.638	272.17	307.653	343.046	378.32	413.474	448.494
S=C(C)CC	2559	88.168	C4H8S	butane-2-thione	13	5	InChI=1S/C4H8S/c1-3-4(2)5/h3H2,1-2H3	InChIKey=OMNLPAKGAQSUGE-UHFFFAOYSA-N	105.39	Pred	-55.86	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	68.407	68.874	93.206	119.727	147.503	176.056	205.089	235.506	270.969	306.394	341.728	376.968	412.083	447.065
SC1CCC1	2560	88.168	C4H8S	cyclobutanethiol	13	5	InChI=1S/C4H8S/c5-4-2-1-3-4/h4-5H,1-3H2	InChIKey=WEMTXCOQGNENQZ-UHFFFAOYSA-N	113.51	Pred	-67.41	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	71.73	72.242	99.04	128.13	158.515	189.691	221.351	254.386	292.468	330.502	368.456	406.301	444.022	481.607
CSC1CC1	2561	88.168	C4H8S	cyclopropyl(methyl)sulfane	13	5	InChI=1S/C4H8S/c1-5-4-2-3-4/h4H,2-3H2,1H3	InChIKey=MPUGYVQTBLFANQ-UHFFFAOYSA-N	97.03	Pred	-71.49	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	106.958	107.434	132.224	159.156	187.297	216.167	245.49	276.161	311.859	347.505	383.059	418.499	453.812	488.99
SCC1CC1	2562	88.168	C4H8S	cyclopropylmethanethiol	13	5	InChI=1S/C4H8S/c5-3-4-1-2-4/h4-5H,1-3H2	InChIKey=JDMINEJTNOBFFD-UHFFFAOYSA-N	111.35	Pred	-66.28	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	101.297	101.789	127.666	155.757	185.086	215.177	245.73	277.65	314.602	351.506	388.324	425.034	461.611	498.062
CCSC=C	2563	88.168	C4H8S	ethyl(vinyl)sulfane	13	5	InChI=1S/C4H8S/c1-3-5-4-2/h3H,1,4H2,2H3	InChIKey=AFGACPRTZOCNIW-UHFFFAOYSA-N	91.1	Pred	-83.08	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	73.78	74.242	98.226	124.309	151.583	179.599	208.078	237.914	272.793	307.626	342.375	377.012	411.534	445.921
CSC=CC	2564	88.168	C4H8S	methyl(prop-1-en-1-yl)sulfane	13	5	InChI=1S/C4H8S/c1-3-4-5-2/h3-4H,1-2H3	InChIKey=YJOGCMRDEUBRJD-UHFFFAOYSA-N	100.35	Pred	-82.03	Pred	Y	(The Good Scents Company , Shivashankar 2012, Wishart et al. 2013, de Lacy Costello et al. 2014)	4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	62.293	62.736	86.091	111.479	138.034	165.309	193.022	222.093	256.194	290.246	324.206	358.058	391.784	425.367
CSC(C)=C	2565	88.168	C4H8S	methyl(prop-1-en-2-yl)sulfane	13	5	InChI=1S/C4H8S/c1-4(2)5-3/h1H2,2-3H3	InChIKey=ITKBWZPRAFZVNW-UHFFFAOYSA-N	84.42	Pred	-92.01	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	61.867	62.303	85.218	110.125	136.151	162.876	190.027	218.518	252.029	285.48	318.837	352.079	385.189	418.165
C(C1)SC(C1)	2566	88.168	C4H8S	tetrahydrothiophene	13	5	InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2	InChIKey=RAOIDOHSFRTOEL-UHFFFAOYSA-N	121	Exp	-96.1	Exp	Y	(Iranshahi 2012)	4	8	0	0	0	0	0	0	0	0	0	0	1	0	0	45.361	45.893	73.847	104.228	135.996	168.621	201.776	236.346	275.977	315.593	355.131	394.578	433.908	473.112
C[Si]1(O)CC1	2567	88.181	C3H8OSi	1-methylsiliran-1-ol	13	5	InChI=1S/C3H8OSi/c1-5(4)2-3-5/h4H,2-3H2,1H3	InChIKey=NEDUZHDZLDIVBY-UHFFFAOYSA-N	86.98	Pred	-18.55	Pred	N		3	8	0	0	0	0	0	0	0	0	1	0	0	0	1	-293.136	-292.485	-259.341	-225.057	-190.129	-154.847	-119.391	-83.886	-48.402	-12.993	22.308	57.492	92.54	127.449
C[Si](C)(C)C	2568	88.225	C4H12Si	tetramethylsilane	17	5	InChI=1S/C4H12Si/c1-5(2,3)4/h1-4H3	InChIKey=CZDYPVPMEAXLPK-UHFFFAOYSA-N	26.6	Exp	-99	Exp	N		4	12	0	0	0	0	0	0	0	0	0	0	0	0	1	-107.511	-106.581	-58.927	-9.605	40.701	91.564	142.694	193.927	245.13	296.228	347.172	397.923	448.471	498.805
O=CC#CCl	2570	88.49	C3HClO	3-chloropropiolaldehyde	6	5	InChI=1S/C3HClO/c4-2-1-3-5/h3H	InChIKey=KSLQGRKDVSKAHA-UHFFFAOYSA-N	114.24	Pred	-9.26	Pred	N		3	1	0	0	0	1	0	0	0	0	1	0	0	0	0	134.515	134.5	133.874	133.28	132.75	132.291	131.893	131.553	131.265	131.027	130.819	130.649	130.507	130.386
ClC=C1CC1	2571	88.534	C4H5Cl	(chloromethylene)cyclopropane	10	5	InChI=1S/C4H5Cl/c5-3-4-1-2-4/h3H,1-2H2	InChIKey=ANWBXURIIGHADI-UHFFFAOYSA-N	73.87	Pred	-73.19	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	0	0	0	168.9	169.209	185.287	202.228	219.707	237.53	255.564	273.724	291.945	310.191	328.421	346.629	364.796	382.917
ClCC1=CC1	2572	88.534	C4H5Cl	1-(chloromethyl)cycloprop-1-ene	10	5	InChI=1S/C4H5Cl/c5-3-4-1-2-4/h1H,2-3H2	InChIKey=DYEBZPJJEKUYFK-UHFFFAOYSA-N	100.58	Pred	-63.94	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	0	0	0	231.487	231.781	247.03	263.12	279.741	296.693	313.856	331.134	348.469	365.83	383.17	400.48	417.756	434.982
ClC(C1)=C1C	2573	88.534	C4H5Cl	1-chloro-2-methylcycloprop-1-ene	10	5	InChI=1S/C4H5Cl/c1-3-2-4(3)5/h2H2,1H3	InChIKey=BNSGXJQGWFLGQK-UHFFFAOYSA-N	69.5	Pred	-66.75	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	0	0	0	238.425	238.72	253.994	270.042	286.593	303.475	320.553	337.75	355.003	372.278	389.54	406.775	423.967	441.115
C=C1CC1Cl	2574	88.534	C4H5Cl	1-chloro-2-methylenecyclopropane	10	5	InChI=1S/C4H5Cl/c1-3-2-4(3)5/h4H,1-2H2	InChIKey=YCXMOBXHPCTQKC-UHFFFAOYSA-N	72.88	Pred	-73.94	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	0	0	0	177.245	177.561	193.872	211.02	228.691	246.695	264.9	283.224	301.602	320.001	338.383	356.739	375.057	393.325
ClC1=CC1C	2575	88.534	C4H5Cl	1-chloro-3-methylcycloprop-1-ene	10	5	InChI=1S/C4H5Cl/c1-3-2-4(3)5/h2-3H,1H3	InChIKey=HDLVIVWHLWACSU-UHFFFAOYSA-N	64.35	Pred	-76.63	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	0	0	0	251.534	251.829	267.186	283.33	299.977	316.946	334.114	351.396	368.733	386.088	403.426	420.741	438.012	455.233
CCC#CCl	2576	88.534	C4H5Cl	1-chlorobut-1-yne	10	5	InChI=1S/C4H5Cl/c1-2-3-4-5/h2H2,1H3	InChIKey=QMCVJHYLJSSYQF-UHFFFAOYSA-N	77.12	Pred	-35.46	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	0	0	0	202.096	202.371	216.569	231.532	246.997	262.802	278.814	294.964	311.178	327.428	343.674	359.899	376.091	392.245
CC#CCCl	2577	88.534	C4H5Cl	1-chlorobut-2-yne	10	5	InChI=1S/C4H5Cl/c1-2-3-4-5/h4H2,1H3	InChIKey=OKWUYBGGPXXFLS-UHFFFAOYSA-N	105.81	Pred	-27.09	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	0	0	0	163.158	163.43	177.539	192.388	207.718	223.374	239.227	255.201	271.243	287.304	303.355	319.383	335.378	351.325
C=CC=CCl	2578	88.534	C4H5Cl	1-chlorobuta-1,3-diene	10	5	InChI=1S/C4H5Cl/c1-2-3-4-5/h2-4H,1H2	InChIKey=PCPYTNCQOSFKGG-UHFFFAOYSA-N	64.8	Pred	-95.53	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	0	0	0	127.684	127.991	143.864	160.581	177.845	195.479	213.334	231.328	249.401	267.508	285.606	303.688	321.732	339.741
ClC1=CCC1	2579	88.534	C4H5Cl	1-chlorocyclobut-1-ene	10	5	InChI=1S/C4H5Cl/c5-4-2-1-3-4/h2H,1,3H2	InChIKey=KFDYVJZZXORXMP-UHFFFAOYSA-N	73.95	Pred	-73.47	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	0	0	0	169.225	169.553	186.471	204.333	222.778	241.599	260.635	279.814	299.054	318.317	337.572	356.805	375.997	395.14
C=CC(Cl)=C	2580	88.534	C4H5Cl	2-chlorobuta-1,3-diene	10	5	InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2	InChIKey=YACLQRRMGMJLJV-UHFFFAOYSA-N	48.01	Pred	-105.75	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	0	0	0	73.679	73.99	90.074	106.965	124.377	142.129	160.091	178.182	196.343	214.527	232.703	250.857	268.978	287.053
ClCC1C=C1	2581	88.534	C4H5Cl	3-(chloromethyl)cycloprop-1-ene	10	5	InChI=1S/C4H5Cl/c5-3-4-1-2-4/h1-2,4H,3H2	InChIKey=HFVJTSRKRFCTMR-UHFFFAOYSA-N	95.67	Pred	-73.75	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	0	0	0	234.067	234.361	249.571	265.616	282.182	299.068	316.155	333.353	350.602	367.864	385.108	402.321	419.498	436.618
CC1=CC1Cl	2582	88.534	C4H5Cl	3-chloro-1-methylcycloprop-1-ene	10	5	InChI=1S/C4H5Cl/c1-3-2-4(3)5/h2,4H,1H3	InChIKey=LRKORNJGKZPNOP-UHFFFAOYSA-N	80.21	Pred	-72	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	0	0	0	212.995	213.28	228.07	243.626	259.662	276.003	292.533	309.168	325.848	342.543	359.213	375.853	392.458	409.002
ClC1(C)C=C1	2583	88.534	C4H5Cl	3-chloro-3-methylcycloprop-1-ene	10	5	InChI=1S/C4H5Cl/c1-4(5)2-3-4/h2-3H,1H3	InChIKey=OQPAJRREURGRJR-UHFFFAOYSA-N	55.36	Pred	-73.57	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	0	0	0	220.236	220.542	236.233	252.657	269.542	286.717	304.058	321.499	338.984	356.474	373.94	391.368	408.755	426.092
CC(C#C)Cl	2584	88.534	C4H5Cl	3-chlorobut-1-yne	10	5	InChI=1S/C4H5Cl/c1-3-4(2)5/h1,4H,2H3	InChIKey=PZFBULOUMNPBFA-UHFFFAOYSA-N	68.5	Exp	-75.04	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	0	0	0	175.769	176.061	191.08	206.829	223.044	239.568	256.274	273.093	289.967	306.863	323.747	340.603	357.421	374.187
ClC1CC=C1	2585	88.534	C4H5Cl	3-chlorocyclobut-1-ene	10	5	InChI=1S/C4H5Cl/c5-4-2-1-3-4/h1-2,4H,3H2	InChIKey=NGDXTAVUVLANKC-UHFFFAOYSA-N	84.59	Pred	-78.75	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	0	0	0	167.423	167.75	184.769	202.735	221.275	240.182	259.299	278.542	297.853	317.178	336.491	355.774	375.022	394.22
ClCCC#C	2586	88.534	C4H5Cl	4-chlorobut-1-yne	10	5	InChI=1S/C4H5Cl/c1-2-3-4-5/h1H,3-4H2	InChIKey=SCALDUUTBUBDKM-UHFFFAOYSA-N	96.86	Pred	-59.27	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	0	0	0	185.599	185.89	200.976	216.872	233.284	250.034	266.991	284.071	301.218	318.391	335.561	352.701	369.816	386.879
FB(N(C)C)C	2587	88.9204	C3H9BFN	1-fluoro-N,N,1-trimethylboranamine	15	6	InChI=1S/C3H9BFN/c1-4(5)6(2)3/h1-3H3	InChIKey=ZRZJLCYSBZMWSC-UHFFFAOYSA-N	20.08	Pred	-114.92	Pred	N		3	9	0	1	0	0	1	0	0	1	0	0	0	0	0	-431.176	-430.295	-385.224	-338.65	-291.161	-243.16	-194.896	-146.532	-98.184	-49.924	-1.797	46.17	93.963	141.572
C1C=NPO1	2588	89.0338	C2H4NOP	2,5-dihydro-1,3,2-oxazaphosphole	9	5	InChI=1S/C2H4NOP/c1-2-4-5-3-1/h1,5H,2H2	InChIKey=MEGSSYDTGZGMGW-UHFFFAOYSA-N	102.58	Pred	-41.05	Pred	N		2	4	0	0	0	0	0	0	0	1	1	1	0	0	0	-99.733	-99.3	-76.775	-53.203	-29.051	-4.582	20.059	44.773	69.506	94.222	119.973	149.802	179.792	209.51
O=C(O)C=NO	2589	89.05	C2H3NO3	2-(hydroxyimino)acetic acid	9	6	InChI=1S/C2H3NO3/c4-2(5)1-3-6/h1,6H,(H,4,5)	InChIKey=PBZUAIHRZUBBAJ-UHFFFAOYSA-N	243.77	Pred	43.35	Pred	Y	(DNP 2017)	2	3	0	0	0	0	0	0	0	1	3	0	0	0	0	-304.626	-304.052	-275.035	-245.603	-215.982	-186.304	-156.639	-127.04	-97.531	-68.133	-38.848	-9.688	19.347	48.262
NC(C(O)=O)=O	2590	89.05	C2H3NO3	2-amino-2-oxoacetic acid	9	6	InChI=1S/C2H3NO3/c3-1(4)2(5)6/h(H2,3,4)(H,5,6)	InChIKey=SOWBFZRMHSNYGE-UHFFFAOYSA-N	288.23	Pred	210	Exp	N		2	3	0	0	0	0	0	0	0	1	3	0	0	0	0	-481.394	-480.817	-451.864	-422.455	-392.842	-363.147	-333.46	-303.823	-274.271	-244.823	-215.488	-186.266	-157.162	-128.179
C=CO[N+](=O)[O-]	2592	89.05	C2H3NO3	vinyl nitrate	9	6	InChI=1S/C2H3NO3/c1-2-6-3(4)5/h2H,1H2	InChIKey=HSOOVEKLGOIEFF-UHFFFAOYSA-N	85.42	Pred	-77.52	Pred	N		2	3	0	0	0	0	0	0	0	1	3	0	0	0	0	52.836	53.419	82.91	112.954	143.269	173.691	204.137	234.538	264.865	295.093	325.214	355.214	385.096	414.862
O=C(N)NN=O	2593	89.054	CH3N3O2	1-nitrosourea	9	6	InChI=1S/CH3N3O2/c2-1(5)3-4-6/h(H3,2,3,5,6)	InChIKey=OSTGTTZJOCZWJG-UHFFFAOYSA-N	185.06	Pred	39.38	Pred	N		1	3	0	0	0	0	0	0	0	3	2	0	0	0	0	-51.36	-50.631	-13.835	23.536	61.158	98.855	136.525	174.095	211.536	248.826	285.952	322.915	359.703	396.333
FC1N(O)C=C1	2598	89.0694	C3H4FNO	2-fluoroazet-1(2H)-ol	10	6	InChI=1S/C3H4FNO/c4-3-1-2-5(3)6/h1-3,6H	InChIKey=SZGTUFQMEAIOTL-UHFFFAOYSA-N	208	Pred	8.47	Pred	N		3	4	0	0	0	0	1	0	0	1	1	0	0	0	0	35.248	35.774	62.735	90.441	118.559	146.887	175.299	203.724	232.124	260.45	288.694	316.845	344.897	372.85
FC1NOC=C1	2599	89.0694	C3H4FNO	3-fluoro-2,3-dihydroisoxazole	10	6	InChI=1S/C3H4FNO/c4-3-1-2-6-5-3/h1-3,5H	InChIKey=ZSTGKPXHYBKDQL-UHFFFAOYSA-N	107.31	Pred	-28.37	Pred	N		3	4	0	0	0	0	1	0	0	1	1	0	0	0	0	-66.281	-65.734	-37.67	-8.652	20.908	50.763	80.771	110.83	140.887	170.9	200.843	230.706	260.473	290.154
FC1=CCON1	2600	89.0694	C3H4FNO	3-fluoro-2,5-dihydroisoxazole	10	6	InChI=1S/C3H4FNO/c4-3-1-2-6-5-3/h1,5H,2H2	InChIKey=KXAYKMUKUVEMDE-UHFFFAOYSA-N	112.13	Pred	-18.58	Pred	N		3	4	0	0	0	0	1	0	0	1	1	0	0	0	0	-58.697	-58.155	-30.368	-1.667	27.551	57.059	86.712	116.411	146.11	175.764	205.348	234.849	264.266	293.585
FC1=CN(O)C1	2601	89.0694	C3H4FNO	3-fluoroazet-1(2H)-ol	10	6	InChI=1S/C3H4FNO/c4-3-1-5(6)2-3/h1,6H,2H2	InChIKey=BMZPSBFTWMYIEJ-UHFFFAOYSA-N	211.97	Pred	18.01	Pred	N		3	4	0	0	0	0	1	0	0	1	1	0	0	0	0	40.789	41.317	68.223	95.859	123.893	152.144	180.482	208.834	237.163	265.426	293.603	321.69	349.68	377.569
FC1CNC1=O	2602	89.0694	C3H4FNO	3-fluoroazetidin-2-one	10	6	InChI=1S/C3H4FNO/c4-2-1-5-3(2)6/h2H,1H2,(H,5,6)	InChIKey=AINOTODHGHVTEE-UHFFFAOYSA-N	212.31	Pred	33.03	Pred	N		3	4	0	0	0	0	1	0	0	1	1	0	0	0	0	-198.44	-197.904	-170.522	-142.311	-113.637	-84.705	-55.654	-26.566	2.506	31.53	60.479	89.343	118.111	146.786
FC1=CONC1	2603	89.0694	C3H4FNO	4-fluoro-2,3-dihydroisoxazole	10	6	InChI=1S/C3H4FNO/c4-3-1-5-6-2-3/h2,5H,1H2	InChIKey=GZVCGEFEJHOXPS-UHFFFAOYSA-N	112.13	Pred	-18.58	Pred	N		3	4	0	0	0	0	1	0	0	1	1	0	0	0	0	-56.867	-56.323	-28.516	0.234	29.522	59.118	88.869	118.682	148.495	178.274	207.982	237.616	267.161	296.616
FC1=CNOC1	2604	89.0694	C3H4FNO	4-fluoro-2,5-dihydroisoxazole	10	6	InChI=1S/C3H4FNO/c4-3-1-5-6-2-3/h1,5H,2H2	InChIKey=XNKFQJAUVLIOAE-UHFFFAOYSA-N	112.13	Pred	-18.58	Pred	N		3	4	0	0	0	0	1	0	0	1	1	0	0	0	0	-59.284	-58.745	-31.084	-2.508	26.594	55.992	85.535	115.131	144.727	174.285	203.766	233.169	262.485	291.7
FC1=CCN1O	2605	89.0694	C3H4FNO	4-fluoroazet-1(2H)-ol	10	6	InChI=1S/C3H4FNO/c4-3-1-2-5(3)6/h1,6H,2H2	InChIKey=GWYQKJGUGJROBB-UHFFFAOYSA-N	211.97	Pred	18.01	Pred	N		3	4	0	0	0	0	1	0	0	1	1	0	0	0	0	42.464	42.998	70.162	98.068	126.379	154.908	183.528	212.159	240.768	269.309	297.77	326.142	354.417	382.585
O=C1CC(F)N1	2606	89.0694	C3H4FNO	4-fluoroazetidin-2-one	10	6	InChI=1S/C3H4FNO/c4-2-1-3(6)5-2/h2H,1H2,(H,5,6)	InChIKey=RFGZYLNEARMOGP-UHFFFAOYSA-N	212.31	Pred	33.03	Pred	N		3	4	0	0	0	0	1	0	0	1	1	0	0	0	0	-228.793	-228.253	-200.716	-172.35	-143.531	-114.455	-85.264	-56.046	-26.845	2.309	31.378	60.361	89.253	118.048
FC1=CCNO1	2607	89.0694	C3H4FNO	5-fluoro-2,3-dihydroisoxazole	10	6	InChI=1S/C3H4FNO/c4-3-1-2-5-6-3/h1,5H,2H2	InChIKey=VKRMOQPEEVJJBT-UHFFFAOYSA-N	112.13	Pred	-18.58	Pred	N		3	4	0	0	0	0	1	0	0	1	1	0	0	0	0	-66.969	-66.426	-38.511	-9.658	19.738	49.441	79.302	109.223	139.149	169.035	198.856	228.599	258.259	287.824
FC1C=CNO1	2608	89.0694	C3H4FNO	5-fluoro-2,5-dihydroisoxazole	10	6	InChI=1S/C3H4FNO/c4-3-1-2-5-6-3/h1-3,5H	InChIKey=JJVWZYURJYDTIR-UHFFFAOYSA-N	107.31	Pred	-28.37	Pred	N		3	4	0	0	0	0	1	0	0	1	1	0	0	0	0	-89.564	-89.014	-60.817	-31.675	-2.001	27.968	58.079	88.235	118.391	148.498	178.537	208.49	238.353	268.121
NOC(C#C)F	2614	89.0694	C3H4FNO	O-(1-fluoroprop-2-yn-1-yl)hydroxylamine	10	6	InChI=1S/C3H4FNO/c1-2-3(4)6-5/h1,3H,5H2	InChIKey=MQRQUMSRPCLYBV-UHFFFAOYSA-N	84.85	Pred	-37.83	Pred	N		3	4	0	0	0	0	1	0	0	1	1	0	0	0	0	43.6	44.097	69.333	95.217	121.462	147.916	174.471	201.046	227.601	254.106	280.531	306.882	333.137	359.296
NOCC#CF	2615	89.0694	C3H4FNO	O-(3-fluoroprop-2-yn-1-yl)hydroxylamine	10	6	InChI=1S/C3H4FNO/c4-2-1-3-6-5/h3,5H2	InChIKey=OLNLXHWHGROYBB-UHFFFAOYSA-N	108.42	Pred	6.12	Pred	N		3	4	0	0	0	0	1	0	0	1	1	0	0	0	0	111.941	112.437	137.629	163.446	189.64	216.053	242.577	269.135	295.688	322.197	348.634	374.997	401.275	427.461
CCC[N+]([O-])=O	2618	89.094	C3H7NO2	1-nitropropane	13	6	InChI=1S/C3H7NO2/c1-2-3-4(5)6/h2-3H2,1H3	InChIKey=JSZOAYXJRCEYSX-UHFFFAOYSA-N	131.1	Exp	-108	Exp	N		3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	1.74	2.585	45.945	90.676	136.195	182.148	228.299	274.509	320.678	366.749	412.675	458.441	504.03	549.434
CNC(CO)=O	2619	89.094	C3H7NO2	2-hydroxy-N-methylacetamide	13	6	InChI=1S/C3H7NO2/c1-4-3(6)2-5/h5H,2H2,1H3,(H,4,6)	InChIKey=WFAFGNCZWMJZCK-UHFFFAOYSA-N	261.24	Pred	60.4	Pred	N		3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-278.603	-277.782	-236.024	-193.101	-149.517	-105.58	-61.493	-17.386	26.659	70.584	114.355	157.958	201.373	244.605
NC(C(C)O)=O	2620	89.094	C3H7NO2	2-hydroxypropanamide	13	6	InChI=1S/C3H7NO2/c1-2(5)3(4)6/h2,5H,1H3,(H2,4,6)	InChIKey=SXQFCVDSOLSHOQ-UHFFFAOYSA-N	250.68	Pred	57.36	Pred	Y	(de Lacy Costello et al. 2014)	3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-328.871	-328.024	-284.872	-240.618	-195.751	-150.562	-105.251	-59.93	-14.682	30.441	75.402	120.191	164.795	209.21
NC(COC)=O	2621	89.094	C3H7NO2	2-methoxyacetamide	13	6	InChI=1S/C3H7NO2/c1-6-2-3(4)5/h2H2,1H3,(H2,4,5)	InChIKey=MTEZLAATISORQK-UHFFFAOYSA-N	218.17	Pred	37.23	Pred	N		3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-246.335	-245.494	-202.568	-158.436	-113.623	-68.452	-23.123	22.228	67.519	112.695	157.72	202.568	247.246	291.727
CC([N+]([O-])=O)C	2622	89.094	C3H7NO2	2-nitropropane	13	6	InChI=1S/C3H7NO2/c1-3(2)4(5)6/h3H,1-2H3	InChIKey=FGLBSLMDCBOPQK-UHFFFAOYSA-N	120.2	Exp	-91.3	Exp	N		3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-11.616	-10.755	33.179	78.389	124.326	170.652	217.148	263.685	310.166	356.53	402.745	448.794	494.658	540.338
NCCC(O)=O	2623	89.094	C3H7NO2	3-aminopropanoic acid	13	6	InChI=1S/C3H7NO2/c4-2-1-3(5)6/h1-2,4H2,(H,5,6)	InChIKey=UCMIRNVEIXFBKS-UHFFFAOYSA-N	387.28	Pred	200	Exp	Y	(Irwin et al. 2012, ExPaSy 2015)	3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-295.874	-295.013	-251.057	-205.788	-159.777	-113.364	-66.762	-20.119	26.483	72.98	119.33	165.515	211.526	257.36
NC(CCO)=O	2624	89.094	C3H7NO2	3-hydroxypropanamide	13	6	InChI=1S/C3H7NO2/c4-3(6)1-2-5/h5H,1-2H2,(H2,4,6)	InChIKey=SMGLHFBQMBVRCP-UHFFFAOYSA-N	266.46	Pred	68.03	Pred	N		3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-328.415	-327.566	-284.08	-239.338	-193.892	-148.064	-102.073	-56.043	-10.07	35.791	81.503	127.051	172.418	217.602
N[C@@](C)(C(O)=O)[H]	2625	89.094	C3H7NO2	alanine	13	6	InChI=1S/C3H7NO2/c1-2(4)3(5)6/h2H,4H2,1H3,(H,5,6)	InChIKey=QNAYBMKLOCPYGJ-UHFFFAOYSA-N	380.28	Pred	300	Exp	Y	(Irwin et al. 2012, ExPaSy 2015)	3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-330.859	-330.02	-287.305	-243.459	-198.988	-154.18	-109.241	-64.29	-19.403	25.357	69.963	114.395	158.643	202.703
NC(OCC)=O	2627	89.094	C3H7NO2	ethyl carbamate	13	6	InChI=1S/C3H7NO2/c1-2-6-3(4)5/h2H2,1H3,(H2,4,5)	InChIKey=JOYRKODLDBILNP-UHFFFAOYSA-N	117.71	Pred	-34.47	Pred	Y	(de Lacy Costello et al. 2014)	3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-320.737	-319.895	-276.879	-232.672	-187.794	-142.56	-97.173	-51.761	-6.407	38.839	83.924	128.843	173.586	218.143
OC1CONC1	2629	89.094	C3H7NO2	isoxazolidin-4-ol	13	6	InChI=1S/C3H7NO2/c5-3-1-4-6-2-3/h3-5H,1-2H2	InChIKey=BBWJIHMTJCJDKJ-UHFFFAOYSA-N	178.52	Pred	22.15	Pred	N		3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-107.708	-106.812	-61.028	-13.78	34.288	82.792	131.495	180.252	228.957	277.558	326.016	374.303	422.411	470.332
NCC(OC)=O	2630	89.094	C3H7NO2	methyl glycinate	13	6	InChI=1S/C3H7NO2/c1-6-3(5)2-4/h2,4H2,1H3	InChIKey=KQSSATDQUYCRGS-UHFFFAOYSA-N	117.71	Pred	-34.47	Pred	N		3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-226.832	-226.006	-183.752	-140.284	-96.112	-51.567	-6.854	37.898	82.591	127.175	171.614	215.882	259.978	303.878
O=C(O)CNC	2631	89.094	C3H7NO2	methylglycine	13	6	InChI=1S/C3H7NO2/c1-4-2-3(5)6/h4H,2H2,1H3,(H,5,6)	InChIKey=FSYKKLYZXJSNPZ-UHFFFAOYSA-N	378.2	Pred	212.5	Exp	Y	(Irwin et al. 2012, ExPaSy 2015, DNP 2017)	3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-240.793	-239.942	-196.571	-151.919	-106.541	-60.766	-14.818	31.167	77.102	122.927	168.607	214.115	259.446	304.594
OCCNC=O	2632	89.094	C3H7NO2	N-(2-hydroxyethyl)formamide	13	6	InChI=1S/C3H7NO2/c5-2-1-4-3-6/h3,5H,1-2H2,(H,4,6)	InChIKey=BAMUPQJDKBGDPU-UHFFFAOYSA-N	262.8	Pred	65.17	Pred	N		3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-247.587	-246.78	-205.751	-163.463	-120.455	-77.059	-33.496	10.103	53.651	97.09	140.375	183.496	226.435	269.192
OCNC(C)=O	2633	89.094	C3H7NO2	N-(hydroxymethyl)acetamide	13	6	InChI=1S/C3H7NO2/c1-3(6)4-2-5/h5H,2H2,1H3,(H,4,6)	InChIKey=HWJHZLJIIWOTGZ-UHFFFAOYSA-N	261.24	Pred	60.4	Pred	N		3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-304.674	-303.846	-261.505	-218.003	-173.847	-129.348	-84.699	-40.036	4.554	49.032	93.35	137.491	181.453	225.227
CCONC=O	2634	89.094	C3H7NO2	N-ethoxyformamide	13	6	InChI=1S/C3H7NO2/c1-2-6-4-3-5/h3H,2H2,1H3,(H,4,5)	InChIKey=UOUCOSCMIOFHDV-UHFFFAOYSA-N	213.98	Pred	34.14	Pred	N		3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-125.917	-125.084	-82.576	-38.834	5.604	50.417	95.388	140.388	185.329	230.149	274.826	319.324	363.644	407.776
ONC(CC)=O	2635	89.094	C3H7NO2	N-hydroxypropionamide	13	6	InChI=1S/C3H7NO2/c1-2-3(5)4-6/h6H,2H2,1H3,(H,4,5)	InChIKey=RSIPQHOWTCNEBI-UHFFFAOYSA-N	273.43	Pred	72.31	Pred	N		3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-166.958	-166.113	-123.047	-78.799	-33.88	11.394	56.816	102.265	147.651	192.921	238.038	282.984	327.745	372.323
CONC(C)=O	2636	89.094	C3H7NO2	N-methoxyacetamide	13	6	InChI=1S/C3H7NO2/c1-3(5)4-6-2/h1-2H3,(H,4,5)	InChIKey=SOZXKDHEWJXRKV-UHFFFAOYSA-N	212.19	Pred	35.61	Pred	N		3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-141.031	-140.18	-97.017	-52.685	-7.7	37.625	83.093	128.57	173.979	219.265	264.386	309.34	354.102	398.674
CON(C=O)C	2637	89.094	C3H7NO2	N-methoxy-N-methylformamide	13	6	InChI=1S/C3H7NO2/c1-4(3-5)6-2/h3H,1-2H3	InChIKey=WHWRXFLOPJUZDK-UHFFFAOYSA-N	141.2	Pred	-13.92	Pred	N		3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-105.688	-104.843	-61.785	-17.536	27.383	72.651	118.072	163.505	208.868	254.103	299.18	344.083	388.801	433.318
NOC1COC1	2638	89.094	C3H7NO2	O-(oxetan-3-yl)hydroxylamine	13	6	InChI=1S/C3H7NO2/c4-6-3-1-5-2-3/h3H,1-2,4H2	InChIKey=WJDQJMJEIKZFFN-UHFFFAOYSA-N	125.02	Pred	-21.89	Pred	N		3	7	0	0	0	0	0	0	0	1	2	0	0	0	0	-19.159	-18.285	26.467	72.626	119.578	166.951	214.516	262.12	309.684	357.136	404.445	451.583	498.543	545.316
NNC(C)N=O	2639	89.098	C2H7N3O	(1-nitrosoethyl)hydrazine	13	6	InChI=1S/C2H7N3O/c1-2(4-3)5-6/h2,4H,3H2,1H3	InChIKey=AKHOZEGGOCOBOH-UHFFFAOYSA-N	103.06	Pred	8.97	Pred	N		2	7	0	0	0	0	0	0	0	3	1	0	0	0	0	287.357	288.365	339.707	392.369	445.764	499.529	553.423	607.308	661.093	714.716	768.139	821.344	874.323	927.078
NN(C(N)=O)C	2640	89.098	C2H7N3O	1-methylhydrazine-1-carboxamide	13	6	InChI=1S/C2H7N3O/c1-5(4)2(3)6/h4H2,1H3,(H2,3,6)	InChIKey=DOORGKNGFZOACY-UHFFFAOYSA-N	227.97	Pred	49.87	Pred	N		2	7	0	0	0	0	0	0	0	3	1	0	0	0	0	35.647	36.663	88.449	141.468	195.159	249.184	303.32	357.432	411.434	465.267	518.893	572.313	625.5	678.448
NNC(NC)=O	2641	89.098	C2H7N3O	N-methylhydrazinecarboxamide	13	6	InChI=1S/C2H7N3O/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)	InChIKey=LHYKTQVFLKHQSR-UHFFFAOYSA-N	223.88	Pred	46.83	Pred	N		2	7	0	0	0	0	0	0	0	3	1	0	0	0	0	46.186	47.174	97.549	149.202	201.57	254.296	307.157	360.004	412.753	465.345	517.737	569.914	621.873	673.601
NNC(NN)=N	2642	89.102	CH7N5	hydrazinecarboximidhydrazide	13	6	InChI=1S/CH7N5/c2-1(5-3)6-4/h3-4H2,(H3,2,5,6)	InChIKey=JGGFDEJXWLAQKR-UHFFFAOYSA-N	225.77	Pred	55.75	Pred	N		1	7	0	0	0	0	0	0	0	5	0	0	0	0	0	351.83	353.003	412.698	473.791	535.635	597.821	660.105	722.335	784.418	846.297	907.922	969.288	1030.385	1091.213
C\1=N\OCS/1	2643	89.112	C2H3NOS	1,4,2-oxathiazole	8	5	InChI=1S/C2H3NOS/c1-3-4-2-5-1/h1H,2H2	InChIKey=CEBAFUFWRQAHJL-UHFFFAOYSA-N	130.07	Pred	-3.56	Pred	N		2	3	0	0	0	0	0	0	0	1	1	0	1	0	0	124.074	124.373	139.843	156.75	174.39	192.46	210.791	230.36	254.901	279.381	303.778	328.099	352.331	376.482
NCC(F)(C1)(C1)	2645	89.1134	C4H8FN	(1-fluorocyclopropyl)methanamine	14	6	InChI=1S/C4H8FN/c5-4(3-6)1-2-4/h1-3,6H2	InChIKey=RGPSNMVRDPZUDL-UHFFFAOYSA-N	81.29	Pred	-39.41	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-37.559	-36.758	4.48	47.224	90.863	135.017	179.44	223.978	268.517	312.995	357.36	401.585	445.668	489.578
NCC(C1)(C1F)	2646	89.1134	C4H8FN	(2-fluorocyclopropyl)methanamine	14	6	InChI=1S/C4H8FN/c5-4-1-3(4)2-6/h3-4H,1-2,6H2	InChIKey=FJMDPUBWXXHDEU-UHFFFAOYSA-N	87.14	Pred	-51.77	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-23.668	-22.868	18.325	61.07	104.744	148.956	193.452	238.073	282.711	327.29	371.763	416.104	460.294	504.327
NC(CF)(C1)(C1)	2647	89.1134	C4H8FN	1-(fluoromethyl)cyclopropan-1-amine	14	6	InChI=1S/C4H8FN/c5-3-4(6)1-2-4/h1-3,6H2	InChIKey=VCNKCWHQFSVVPH-UHFFFAOYSA-N	81.29	Pred	-39.41	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-26.973	-26.185	14.235	56.142	98.929	142.229	185.782	229.442	273.103	316.697	360.174	403.513	446.702	489.719
NC(F)(CC=C)	2648	89.1134	C4H8FN	1-fluorobut-3-en-1-amine	14	6	InChI=1S/C4H8FN/c1-2-3-4(5)6/h2,4H,1,3,6H2	InChIKey=BXQYEPYCNOUFTM-UHFFFAOYSA-N	73.33	Pred	-71.04	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-89.757	-88.956	-47.861	-5.31	38.119	82.063	126.274	170.605	214.944	259.224	303.397	347.437	391.325	435.057
NC(CF)(C=C)	2649	89.1134	C4H8FN	1-fluorobut-3-en-2-amine	14	6	InChI=1S/C4H8FN/c1-2-4(6)3-5/h2,4H,1,3,6H2	InChIKey=DDMNKCNXQGQSSZ-UHFFFAOYSA-N	73.33	Pred	-71.04	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-49.126	-48.334	-7.811	34.158	77.01	120.374	164.005	207.76	251.523	295.227	338.824	382.288	425.602	468.759
NC(F)(C1)(CC1)	2650	89.1134	C4H8FN	1-fluorocyclobutan-1-amine	14	6	InChI=1S/C4H8FN/c5-4(6)2-1-3-4/h1-3,6H2	InChIKey=SJEUJMREAYTVSG-UHFFFAOYSA-N	83.55	Pred	-40.51	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-111.684	-110.836	-67.294	-22.18	23.86	70.426	117.258	164.206	211.162	258.052	304.825	351.466	397.95	444.273
CNC(F)(C1)(C1)	2651	89.1134	C4H8FN	1-fluoro-N-methylcyclopropan-1-amine	14	6	InChI=1S/C4H8FN/c1-6-4(5)2-3-4/h6H,2-3H2,1H3	InChIKey=LGADMSRSYPZPCX-UHFFFAOYSA-N	61.68	Pred	-60.44	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-35.577	-34.757	7.388	51.036	95.579	140.634	185.948	231.368	276.788	322.137	367.372	412.466	457.402	502.175
CNC(F)(C=C)	2652	89.1134	C4H8FN	1-fluoro-N-methylprop-2-en-1-amine	14	6	InChI=1S/C4H8FN/c1-3-4(5)6-2/h3-4,6H,1H2,2H3	InChIKey=OJKRQYROHABGRV-UHFFFAOYSA-N	53.5	Pred	-92.13	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-44.113	-43.325	-2.942	38.881	81.574	124.777	168.245	211.823	255.409	298.928	342.336	385.609	428.731	471.693
FC(C)C1CN1	2653	89.1134	C4H8FN	2-(1-fluoroethyl)aziridine	14	6	InChI=1S/C4H8FN/c1-3(5)4-2-6-4/h3-4,6H,2H2,1H3	InChIKey=IRLWGSMVLUSZEI-UHFFFAOYSA-N	78.47	Pred	-48.8	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-14.755	-13.945	27.62	70.774	114.873	159.518	204.445	249.497	294.559	339.561	384.45	429.2	473.807	518.246
FCCC1CN1	2654	89.1134	C4H8FN	2-(2-fluoroethyl)aziridine	14	6	InChI=1S/C4H8FN/c5-2-1-4-3-6-4/h4,6H,1-3H2	InChIKey=VVYDCILSLAXIIM-UHFFFAOYSA-N	93.27	Pred	-36.98	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	4.231	5.045	46.891	90.412	134.924	180.024	225.427	270.966	316.534	362.048	407.452	452.732	497.862	542.833
CC1(CF)CN1	2655	89.1134	C4H8FN	2-(fluoromethyl)-2-methylaziridine	14	6	InChI=1S/C4H8FN/c1-4(2-5)3-6-4/h6H,2-3H2,1H3	InChIKey=UEDMTUHSXQKHLL-UHFFFAOYSA-N	80.33	Pred	-28.81	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-4.651	-3.845	37.482	80.349	124.125	168.431	213.009	257.693	302.381	347.002	391.506	435.872	480.087	524.13
CC1C(CF)N1	2656	89.1134	C4H8FN	2-(fluoromethyl)-3-methylaziridine	14	6	InChI=1S/C4H8FN/c1-3-4(2-5)6-3/h3-4,6H,2H2,1H3	InChIKey=HJOUKWLOCMCFBY-UHFFFAOYSA-N	86.19	Pred	-41.17	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-4.44	-3.666	36.154	77.564	119.924	162.84	206.043	249.368	292.713	335.995	379.172	422.209	465.101	507.826
FCC1NCC1	2657	89.1134	C4H8FN	2-(fluoromethyl)azetidine	14	6	InChI=1S/C4H8FN/c5-3-4-1-2-6-4/h4,6H,1-3H2	InChIKey=FJEHOKRORRMMCC-UHFFFAOYSA-N	95.49	Pred	-38.09	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-30.748	-29.905	13.454	58.559	104.708	151.458	198.536	245.755	293.005	340.204	387.303	434.273	481.097	527.765
FC1(CC)CN1	2658	89.1134	C4H8FN	2-ethyl-2-fluoroaziridine	14	6	InChI=1S/C4H8FN/c1-2-4(5)3-6-4/h6H,2-3H2,1H3	InChIKey=JOUCKLKTWALGRC-UHFFFAOYSA-N	80.33	Pred	-28.81	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-26.418	-25.605	16.102	59.347	103.497	148.168	193.106	238.153	283.201	328.182	373.049	417.77	462.344	506.748
FC1C(CC)N1	2659	89.1134	C4H8FN	2-ethyl-3-fluoroaziridine	14	6	InChI=1S/C4H8FN/c1-2-3-4(5)6-3/h3-4,6H,2H2,1H3	InChIKey=AJLIEQHOPFMGCQ-UHFFFAOYSA-N	86.19	Pred	-41.17	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-14.265	-13.446	28.609	72.243	116.816	161.929	207.323	252.833	298.362	343.822	389.175	434.389	479.454	524.351
NC(C)(C1)(C1F)	2660	89.1134	C4H8FN	2-fluoro-1-methylcyclopropan-1-amine	14	6	InChI=1S/C4H8FN/c1-4(6)2-3(4)5/h3H,2,6H2,1H3	InChIKey=POXPZZKUMFCRIP-UHFFFAOYSA-N	74.09	Pred	-43.64	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-32.973	-32.185	8.167	49.919	92.498	135.547	178.836	222.212	265.582	308.877	352.05	395.078	437.953	480.657
CC1C(F)(C)N1	2661	89.1134	C4H8FN	2-fluoro-2,3-dimethylaziridine	14	6	InChI=1S/C4H8FN/c1-3-4(2,5)6-3/h3,6H,1-2H3	InChIKey=FWZYOFFHKLYRTC-UHFFFAOYSA-N	73.12	Pred	-33.03	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-29.482	-28.665	13.161	56.442	100.582	145.213	190.087	235.053	280.014	324.898	369.658	414.274	458.737	503.027
FC1(C)NCC1	2662	89.1134	C4H8FN	2-fluoro-2-methylazetidine	14	6	InChI=1S/C4H8FN/c1-4(5)2-3-6-4/h6H,2-3H2,1H3	InChIKey=QFSUABAGHVBTMT-UHFFFAOYSA-N	82.59	Pred	-29.91	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-84.476	-83.636	-40.485	4.258	49.933	96.144	142.625	189.216	235.817	282.348	328.762	375.04	421.162	467.118
FC1NCC1C	2663	89.1134	C4H8FN	2-fluoro-3-methylazetidine	14	6	InChI=1S/C4H8FN/c1-3-2-6-4(3)5/h3-4,6H,2H2,1H3	InChIKey=KAOCCROEQCERRY-UHFFFAOYSA-N	88.44	Pred	-42.27	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-64.946	-64.107	-20.917	23.927	69.744	116.125	162.799	209.6	256.424	303.178	349.83	396.344	442.711	488.906
FC1CC(C)N1	2664	89.1134	C4H8FN	2-fluoro-4-methylazetidine	14	6	InChI=1S/C4H8FN/c1-3-2-4(5)6-3/h3-4,6H,2H2,1H3	InChIKey=UCJIPZBINSNRRP-UHFFFAOYSA-N	88.44	Pred	-42.27	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-67.344	-66.502	-23.419	21.3	66.986	113.221	159.748	206.391	253.048	299.646	346.129	392.476	438.675	484.707
NC(C(F)C=C)	2665	89.1134	C4H8FN	2-fluorobut-3-en-1-amine	14	6	InChI=1S/C4H8FN/c1-2-4(5)3-6/h2,4H,1,3,6H2	InChIKey=MNIZGWVRAFIZFK-UHFFFAOYSA-N	73.33	Pred	-71.04	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-58.673	-57.887	-17.504	24.348	67.085	110.347	153.891	197.552	241.232	284.854	328.364	371.754	414.988	458.067
NC(F)(C)(C=C)	2666	89.1134	C4H8FN	2-fluorobut-3-en-2-amine	14	6	InChI=1S/C4H8FN/c1-3-4(2,5)6/h3H,1,6H2,2H3	InChIKey=LSWJEMTVVADKDX-UHFFFAOYSA-N	63.35	Pred	-65.24	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-87.235	-86.444	-46.094	-4.451	37.965	80.815	123.886	167.033	210.172	253.23	296.165	338.958	381.595	424.061
NC(C1)(C(F)C1)	2667	89.1134	C4H8FN	2-fluorocyclobutan-1-amine	14	6	InChI=1S/C4H8FN/c5-3-1-2-4(3)6/h3-4H,1-2,6H2	InChIKey=BCPCGXVZMKTSKQ-UHFFFAOYSA-N	89.39	Pred	-52.88	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-78.897	-78.058	-34.827	10.033	55.86	102.244	148.924	195.736	242.565	289.339	336.005	382.54	428.933	475.159
CNC(C1)(C1F)	2668	89.1134	C4H8FN	2-fluoro-N-methylcyclopropan-1-amine	14	6	InChI=1S/C4H8FN/c1-6-4-2-3(4)5/h3-4,6H,2H2,1H3	InChIKey=RKUINTQGIJXFKK-UHFFFAOYSA-N	67.7	Pred	-72.75	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-6.837	-6.027	35.656	78.899	123.066	167.773	212.765	257.872	302.99	348.046	392.998	437.807	482.47	526.962
CNC(C(F)=C)	2669	89.1134	C4H8FN	2-fluoro-N-methylprop-2-en-1-amine	14	6	InChI=1S/C4H8FN/c1-4(5)3-6-2/h6H,1,3H2,2H3	InChIKey=UPZLKJCTFLCRJN-UHFFFAOYSA-N	61.93	Pred	-89.14	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-58.474	-57.706	-18.253	22.675	64.502	106.857	149.489	192.242	235.012	277.72	320.321	362.788	405.106	447.262
C(C1)NC(F)(C1)	2670	89.1134	C4H8FN	2-fluoropyrrolidine	14	6	InChI=1S/C4H8FN/c5-4-2-1-3-6-4/h4,6H,1-3H2	InChIKey=OQDXZZHGQBFAKM-UHFFFAOYSA-N	97.7	Pred	-39.21	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-119.231	-118.385	-74.858	-29.537	16.85	63.86	111.205	158.711	206.249	253.753	301.151	348.426	395.561	442.535
FCC1CNC1	2671	89.1134	C4H8FN	3-(fluoromethyl)azetidine	14	6	InChI=1S/C4H8FN/c5-1-4-2-6-3-4/h4,6H,1-3H2	InChIKey=XHELGHANYVVRLW-UHFFFAOYSA-N	95.49	Pred	-38.09	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-27.057	-26.215	17.074	62.128	108.224	154.937	201.976	249.158	296.38	343.553	390.626	437.568	484.366	531.008
FC1C(C)(C)N1	2672	89.1134	C4H8FN	3-fluoro-2,2-dimethylaziridine	14	6	InChI=1S/C4H8FN/c1-4(2)3(5)6-4/h3,6H,1-2H3	InChIKey=QSNLQLZVBIGKGH-UHFFFAOYSA-N	73.12	Pred	-33.03	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-23.594	-22.775	19.181	62.588	106.855	151.602	196.596	241.682	286.759	331.758	376.635	421.366	465.934	510.337
CC1NCC1F	2673	89.1134	C4H8FN	3-fluoro-2-methylazetidine	14	6	InChI=1S/C4H8FN/c1-3-4(5)2-6-3/h3-4,6H,2H2,1H3	InChIKey=UXEHOOOMCCXWNZ-UHFFFAOYSA-N	88.44	Pred	-42.27	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-51.591	-50.758	-7.824	36.756	82.308	128.425	174.834	221.373	267.924	314.422	360.805	407.055	453.159	499.091
FC1(C)CNC1	2674	89.1134	C4H8FN	3-fluoro-3-methylazetidine	14	6	InChI=1S/C4H8FN/c1-4(5)2-6-3-4/h6H,2-3H2,1H3	InChIKey=WFERYMPRVKKATO-UHFFFAOYSA-N	82.59	Pred	-29.91	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-67.976	-67.135	-23.976	20.797	66.523	112.8	159.358	206.035	252.718	299.34	345.86	392.231	438.456	484.513
NC(CC(F)=C)	2675	89.1134	C4H8FN	3-fluorobut-3-en-1-amine	14	6	InChI=1S/C4H8FN/c1-4(5)2-3-6/h1-3,6H2	InChIKey=JMEHTIOUWMKPJQ-UHFFFAOYSA-N	81.53	Pred	-68.12	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-85.556	-84.798	-45.799	-5.354	35.967	77.798	119.906	162.127	204.36	246.536	288.606	330.545	372.33	413.958
NC(C)(C(F)=C)	2676	89.1134	C4H8FN	3-fluorobut-3-en-2-amine	14	6	InChI=1S/C4H8FN/c1-3(5)4(2)6/h4H,1,6H2,2H3	InChIKey=PQHYZAAPHSPTRM-UHFFFAOYSA-N	66.47	Pred	-80.02	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-86.564	-85.796	-46.445	-5.725	35.823	77.85	120.122	162.502	204.881	247.194	289.392	331.455	373.373	415.119
NC(C1)(CC1F)	2677	89.1134	C4H8FN	3-fluorocyclobutan-1-amine	14	6	InChI=1S/C4H8FN/c5-3-1-4(6)2-3/h3-4H,1-2,6H2	InChIKey=APCSZMINSACNSQ-UHFFFAOYSA-N	89.39	Pred	-52.88	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-72.235	-71.387	-27.759	17.51	63.755	110.557	157.656	204.883	252.136	299.327	346.419	393.376	440.182	486.835
CNC(C=CF)	2678	89.1134	C4H8FN	3-fluoro-N-methylprop-2-en-1-amine	14	6	InChI=1S/C4H8FN/c1-6-4-2-3-5/h2-3,6H,4H2,1H3	InChIKey=GKHBZPYSWBBPMK-UHFFFAOYSA-N	78.41	Pred	-79.02	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-40.605	-39.829	0.192	41.723	84.182	127.183	170.479	213.911	257.368	300.768	344.07	387.24	430.262	473.133
C(C1)NC(C1F)	2679	89.1134	C4H8FN	3-fluoropyrrolidine	14	6	InChI=1S/C4H8FN/c5-4-1-2-6-3-4/h4,6H,1-3H2	InChIKey=CDDGNGVFPQRJJM-UHFFFAOYSA-N	97.7	Pred	-39.21	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-112.793	-111.944	-68.324	-22.891	23.623	70.778	118.281	165.946	213.65	261.315	308.889	356.334	403.65	450.798
NC(CC=CF)	2680	89.1134	C4H8FN	4-fluorobut-3-en-1-amine	14	6	InChI=1S/C4H8FN/c5-3-1-2-4-6/h1,3H,2,4,6H2	InChIKey=INUOPOJUOVSUAK-UHFFFAOYSA-N	97.54	Pred	-58.13	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-66.732	-65.967	-26.641	14.169	55.886	98.145	140.694	183.37	226.075	268.725	311.276	353.698	395.975	438.095
NC(C)(C=CF)	2681	89.1134	C4H8FN	4-fluorobut-3-en-2-amine	14	6	InChI=1S/C4H8FN/c1-4(6)2-3-5/h2-4H,6H2,1H3	InChIKey=BROANTPMJFKWKT-UHFFFAOYSA-N	82.84	Pred	-69.92	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-72.895	-72.126	-32.675	8.175	49.872	92.069	134.53	177.11	219.695	262.219	304.634	346.912	389.049	431.025
NC(F)C(C1)(C1)	2682	89.1134	C4H8FN	cyclopropylfluoromethanamine	14	6	InChI=1S/C4H8FN/c5-4(6)3-1-2-3/h3-4H,1-2,6H2	InChIKey=DDXHHWAJEDZPQN-UHFFFAOYSA-N	79.43	Pred	-59.41	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-56.637	-55.813	-13.662	30.036	74.65	119.791	165.207	210.741	256.277	301.758	347.127	392.359	437.442	482.361
C(F)NC(C1)(C1)	2683	89.1134	C4H8FN	N-(fluoromethyl)cyclopropanamine	14	6	InChI=1S/C4H8FN/c5-3-6-4-1-2-4/h4,6H,1-3H2	InChIKey=FTPWCJSKCRTKHJ-UHFFFAOYSA-N	74.97	Pred	-68.51	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-0.941	-0.148	40.727	83.21	126.643	170.628	214.907	259.309	303.722	348.077	392.322	436.439	480.396	524.198
C(F)NC(C=C)	2684	89.1134	C4H8FN	N-(fluoromethyl)prop-2-en-1-amine	14	6	InChI=1S/C4H8FN/c1-2-3-6-4-5/h2,6H,1,3-4H2	InChIKey=DRFWOVBEKSXUJJ-UHFFFAOYSA-N	68.84	Pred	-80.15	Pred	N		4	8	0	0	0	0	1	0	0	1	0	0	0	0	0	-49.094	-48.292	-7.32	35.203	78.671	122.693	167.011	211.464	255.936	300.356	344.676	388.869	432.906	476.793
CNCC(C)O	2685	89.138	C4H11NO	1-(methylamino)propan-2-ol	17	6	InChI=1S/C4H11NO/c1-4(6)3-5-2/h4-6H,3H2,1-2H3	InChIKey=AEKHFLDILSDXBL-UHFFFAOYSA-N	135.67	Pred	-37.14	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-73.597	-72.473	-15.051	44.336	104.879	166.073	227.579	289.198	350.784	412.239	473.506	534.557	595.362	655.918
NCC(C)(C)O	2686	89.138	C4H11NO	1-amino-2-methylpropan-2-ol	17	6	InChI=1S/C4H11NO/c1-4(2,6)3-5/h6H,3,5H2,1-2H3	InChIKey=LXQMHOKEXZETKB-UHFFFAOYSA-N	133.83	Pred	-13.67	Pred	Y	(DNP 2017)	4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-108.641	-107.512	-49.964	9.4	69.819	130.827	192.103	253.462	314.764	375.926	436.89	497.626	558.12	618.352
NCC(O)(CC)	2687	89.138	C4H11NO	1-aminobutan-2-ol	17	6	InChI=1S/C4H11NO/c1-2-4(6)3-5/h4,6H,2-3,5H2,1H3	InChIKey=KODLUXHSIZOKTG-UHFFFAOYSA-N	169	Exp	3	Exp	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-94.231	-93.117	-35.975	23.126	83.375	144.276	205.494	266.826	328.126	389.3	450.288	511.067	571.598	631.874
NC(OCC)C	2688	89.138	C4H11NO	1-ethoxyethan-1-amine	17	6	InChI=1S/C4H11NO/c1-3-6-4(2)5/h4H,3,5H2,1-2H3	InChIKey=ILRZBPLDJKEWRW-UHFFFAOYSA-N	98.27	Pred	-52.06	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-90.563	-89.448	-32.224	26.942	87.249	148.207	209.477	270.858	332.204	393.42	454.446	515.257	575.828	636.148
CNCOCC	2689	89.138	C4H11NO	1-ethoxy-N-methylmethanamine	17	6	InChI=1S/C4H11NO/c1-3-6-4-5-2/h5H,3-4H2,1-2H3	InChIKey=RLEWPIDGRLZEPU-UHFFFAOYSA-N	93.94	Pred	-61.12	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-47.585	-46.488	9.925	68.385	128.066	188.442	249.159	309.999	370.827	431.529	492.051	552.359	612.428	672.249
CNC(OC)C	2690	89.138	C4H11NO	1-methoxy-N-methylethan-1-amine	17	6	InChI=1S/C4H11NO/c1-4(5-2)6-3/h4-5H,1-3H3	InChIKey=JAKDCRZCZAETHF-UHFFFAOYSA-N	79.15	Pred	-72.94	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-35.889	-34.747	23.785	84.27	145.912	208.194	270.788	333.489	396.151	458.686	521.025	583.141	645.011	706.625
NC(OC)CC	2691	89.138	C4H11NO	1-methoxypropan-1-amine	17	6	InChI=1S/C4H11NO/c1-3-4(5)6-2/h4H,3,5H2,1-2H3	InChIKey=KNYKHCLCBHSFCK-UHFFFAOYSA-N	98.27	Pred	-52.06	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-75.139	-74.008	-16.008	43.938	105.03	166.769	228.821	290.984	353.113	415.11	476.923	538.512	599.868	660.971
NC(COC)C	2692	89.138	C4H11NO	1-methoxypropan-2-amine	17	6	InChI=1S/C4H11NO/c1-4(5)3-6-2/h4H,3,5H2,1-2H3	InChIKey=NXMXETCTWNXSFG-UHFFFAOYSA-N	98.27	Pred	-52.06	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-36.467	-35.374	20.533	78.38	137.372	197.004	256.954	317.01	377.033	436.924	496.63	556.118	615.361	674.351
OCCN(C)C	2693	89.138	C4H11NO	2-(dimethylamino)ethan-1-ol	17	6	InChI=1S/C4H11NO/c1-5(2)3-4-6/h6H,3-4H2,1-2H3	InChIKey=UEEJHVSXFDXPFK-UHFFFAOYSA-N	134	Exp	-59	Exp	Y	(DNP 2017)	4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-37.032	-35.923	20.837	79.545	139.4	199.898	260.703	321.612	382.488	443.228	503.773	564.096	624.181	683.999
C(C)NCC(O)	2694	89.138	C4H11NO	2-(ethylamino)ethan-1-ol	17	6	InChI=1S/C4H11NO/c1-2-5-3-4-6/h5-6H,2-4H2,1H3	InChIKey=MIJDSYMOBYNHOT-UHFFFAOYSA-N	169.5	Exp	-23.63	Pred	Y	(Gu et al. 2013)	4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-61.845	-60.745	-4.37	54.03	113.629	173.901	234.513	295.248	355.959	416.544	476.948	537.144	597.098	656.798
CNC(CO)C	2695	89.138	C4H11NO	2-(methylamino)propan-1-ol	17	6	InChI=1S/C4H11NO/c1-4(3-6)5-2/h4-6H,3H2,1-2H3	InChIKey=PXWASTUQOKUFKY-UHFFFAOYSA-N	142.95	Pred	-35.02	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-65.305	-64.177	-6.33	53.505	114.508	176.175	238.163	300.256	362.327	424.271	486.021	547.554	608.852	669.888
NC(C)(C)C(O)	2696	89.138	C4H11NO	2-amino-2-methylpropan-1-ol	17	6	InChI=1S/C4H11NO/c1-4(2,5)3-6/h6H,3,5H2,1-2H3	InChIKey=CBTVGIZVANVGBH-UHFFFAOYSA-N	165.5	Exp	25.5	Exp	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-103.174	-102.027	-43.333	17.185	78.764	140.932	203.373	265.895	328.36	390.685	452.811	514.709	576.364	637.761
NC(CC)C(O)	2697	89.138	C4H11NO	2-aminobutan-1-ol	17	6	InChI=1S/C4H11NO/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3	InChIKey=JCBPETKZIGVZRE-UHFFFAOYSA-N	178	Exp	-2	Exp	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-95.683	-94.549	-36.305	23.907	85.277	147.308	209.656	272.116	334.543	396.855	458.975	520.885	582.554	643.969
NCCOCC	2698	89.138	C4H11NO	2-ethoxyethan-1-amine	17	6	InChI=1S/C4H11NO/c1-2-6-4-3-5/h2-5H2,1H3	InChIKey=BPGIOCZAQDIBPI-UHFFFAOYSA-N	108	Exp	-40.36	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-39.55	-38.455	17.656	75.801	135.158	195.2	255.583	316.097	376.588	436.965	497.156	557.136	616.881	676.375
COCCNC	2699	89.138	C4H11NO	2-methoxy-N-methylethan-1-amine	17	6	InChI=1S/C4H11NO/c1-5-3-4-6-2/h5H,3-4H2,1-2H3	InChIKey=KOHBEDRJXKOYHL-UHFFFAOYSA-N	93.94	Pred	-61.12	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-9.789	-8.677	48.411	107.564	167.935	229.005	290.423	351.966	413.49	474.896	536.119	597.126	657.9	718.413
NCC(OC)C	2700	89.138	C4H11NO	2-methoxypropan-1-amine	17	6	InChI=1S/C4H11NO/c1-4(3-5)6-2/h4H,3,5H2,1-2H3	InChIKey=UANWURKQKKYIGV-UHFFFAOYSA-N	98.27	Pred	-52.06	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-37.164	-36.038	21.757	81.509	142.415	203.976	265.856	327.845	389.805	451.637	513.285	574.715	635.905	696.839
NC(C)(OC)C	2701	89.138	C4H11NO	2-methoxypropan-2-amine	17	6	InChI=1S/C4H11NO/c1-4(2,5)6-3/h5H2,1-3H3	InChIKey=JKVXCYAWVKQKGA-UHFFFAOYSA-N	88.65	Pred	-46.15	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-89.151	-88.017	-29.983	29.854	90.727	152.178	213.9	275.683	337.417	398.999	460.383	521.531	582.435	643.074
OCCCNC	2702	89.138	C4H11NO	3-(methylamino)propan-1-ol	17	6	InChI=1S/C4H11NO/c1-5-3-2-4-6/h5-6H,2-4H2,1H3	InChIKey=KRGXWTOLFOPIKV-UHFFFAOYSA-N	156.26	Pred	-23.63	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-50.795	-49.713	5.659	63.053	121.649	180.923	240.531	300.266	359.979	419.573	478.982	538.178	597.137	655.842
NCC(C)C(O)	2703	89.138	C4H11NO	3-amino-2-methylpropan-1-ol	17	6	InChI=1S/C4H11NO/c1-4(2-5)3-6/h4,6H,2-3,5H2,1H3	InChIKey=FVXBTPGZQMNAEZ-UHFFFAOYSA-N	160.15	Pred	-14.7	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-73.102	-71.997	-15.341	43.238	102.958	163.321	223.995	284.779	345.524	406.145	466.583	526.799	586.782	646.5
NC(C)CC(O)	2704	89.138	C4H11NO	3-aminobutan-1-ol	17	6	InChI=1S/C4H11NO/c1-4(5)2-3-6/h4,6H,2-3,5H2,1H3	InChIKey=AGMZSYQMSHMXLT-UHFFFAOYSA-N	160.15	Pred	-14.7	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-91.598	-90.467	-32.502	27.378	88.383	150.025	211.973	274.019	336.036	397.924	459.622	521.101	582.336	643.326
NC(C(C)O)C	2705	89.138	C4H11NO	3-aminobutan-2-ol	17	6	InChI=1S/C4H11NO/c1-3(5)4(2)6/h3-4,6H,5H2,1-2H3	InChIKey=FERWBXLFSBWTDE-UHFFFAOYSA-N	139.72	Pred	-28.16	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-110.076	-108.926	-50.119	10.556	72.321	134.692	197.353	260.1	322.808	385.378	447.758	509.912	571.827	633.478
NCCCOC	2706	89.138	C4H11NO	3-methoxypropan-1-amine	17	6	InChI=1S/C4H11NO/c1-6-4-2-3-5/h2-5H2,1H3	InChIKey=FAXDZWQIWUSWJH-UHFFFAOYSA-N	117.5	Exp	-40.36	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-24.314	-23.223	32.584	90.414	149.444	209.167	269.227	329.411	389.584	449.638	509.507	569.166	628.589	687.761
OCCCCN	2707	89.138	C4H11NO	4-aminobutan-1-ol	17	6	InChI=1S/C4H11NO/c5-3-1-2-4-6/h6H,1-5H2	InChIKey=BLFRQYKZFKYQLO-UHFFFAOYSA-N	173.03	Pred	-3.43	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-73.122	-72.039	-16.316	41.405	100.319	159.9	219.817	279.858	339.878	399.783	459.504	519.011	578.289	637.313
NCCC(C)O	2708	89.138	C4H11NO	4-aminobutan-2-ol	17	6	InChI=1S/C4H11NO/c1-4(6)2-3-5/h4,6H,2-3,5H2,1H3	InChIKey=NAXUFNXWXFZVSI-UHFFFAOYSA-N	153.11	Pred	-16.75	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-97.737	-96.605	-38.715	21.105	82.061	143.658	205.561	267.574	329.553	391.403	453.07	514.519	575.725	636.678
NCOC(C)C	2709	89.138	C4H11NO	isopropoxymethanamine	17	6	InChI=1S/C4H11NO/c1-4(2)6-3-5/h4H,3,5H2,1-2H3	InChIKey=QNBWVIGJQKJOSW-UHFFFAOYSA-N	98.27	Pred	-52.06	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-89.203	-88.087	-30.838	28.372	88.73	149.743	211.076	272.517	333.93	395.22	456.319	517.202	577.845	638.233
CCNCOC	2710	89.138	C4H11NO	N-(methoxymethyl)ethanamine	17	6	InChI=1S/C4H11NO/c1-3-5-4-6-2/h5H,3-4H2,1-2H3	InChIKey=ZULMPNUHOQJDDK-UHFFFAOYSA-N	93.94	Pred	-61.12	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-0.287	0.815	57.31	115.835	175.564	235.969	296.71	357.573	418.413	479.127	539.654	599.968	660.036	719.855
ONC(C)(C)C	2711	89.138	C4H11NO	N-(tert-butyl)hydroxylamine	17	6	InChI=1S/C4H11NO/c1-4(2,3)5-6/h5-6H,1-3H3	InChIKey=XWESXZZECGOXDQ-UHFFFAOYSA-N	150.47	Pred	-24.11	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	17.659	18.816	77.882	138.779	200.742	263.293	326.117	389.023	451.873	514.582	577.091	639.376	701.412	763.186
CCN(O)CC	2712	89.138	C4H11NO	N,N-diethylhydroxylamine	17	6	InChI=1S/C4H11NO/c1-3-5(6)4-2/h6H,3-4H2,1-2H3	InChIKey=FVCOIAYSJZGECG-UHFFFAOYSA-N	133	Exp	10	Exp	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	45.491	46.612	104.142	163.61	224.208	285.439	346.97	408.605	470.192	531.65	592.908	653.947	714.739	775.276
CCNOCC	2713	89.138	C4H11NO	N,O-diethylhydroxylamine	17	6	InChI=1S/C4H11NO/c1-3-5-6-4-2/h5H,3-4H2,1-2H3	InChIKey=DYUSVPKMWAMYDH-UHFFFAOYSA-N	93.94	Pred	-61.12	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	49.12	50.202	105.837	163.508	222.377	281.927	341.818	401.83	461.813	521.677	581.357	640.82	700.044	759.018
CN(OC)CC	2714	89.138	C4H11NO	N-ethyl-N,O-dimethylhydroxylamine	17	6	InChI=1S/C4H11NO/c1-4-5(2)6-3/h4H2,1-3H3	InChIKey=WRRUXPUFAMJPPS-UHFFFAOYSA-N	71.8	Pred	-77.68	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	70.842	71.977	129.934	189.845	250.909	312.603	374.606	436.703	498.768	560.689	622.416	683.92	745.174	806.173
CN(O)CCC	2715	89.138	C4H11NO	N-methyl-N-propylhydroxylamine	17	6	InChI=1S/C4H11NO/c1-3-4-5(2)6/h6H,3-4H2,1-2H3	InChIKey=CPSHTTIOTFLGFS-UHFFFAOYSA-N	219.58	Pred	7.84	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	42.538	43.663	101.358	161.001	221.79	283.219	344.961	406.802	468.617	530.29	591.776	653.038	714.061	774.825
CNOCCC	2716	89.138	C4H11NO	N-methyl-O-propylhydroxylamine	17	6	InChI=1S/C4H11NO/c1-3-4-6-5-2/h5H,3-4H2,1-2H3	InChIKey=CMJUIQHOXMXIFQ-UHFFFAOYSA-N	93.94	Pred	-61.12	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	51.795	52.885	108.778	166.708	225.845	285.665	345.825	406.108	466.363	526.502	586.459	646.2	705.698	764.945
NOCCCC	2717	89.138	C4H11NO	O-butylhydroxylamine	17	6	InChI=1S/C4H11NO/c1-2-3-4-6-5/h2-5H2,1H3	InChIKey=WCVVIGQKJZLJDB-UHFFFAOYSA-N	112.63	Pred	-40.36	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	53.109	54.253	112.954	173.729	235.728	298.433	361.496	424.693	487.878	550.95	613.844	676.532	738.985	801.185
CN(OCC)C	2718	89.138	C4H11NO	O-ethyl-N,N-dimethylhydroxylamine	17	6	InChI=1S/C4H11NO/c1-4-6-5(2)3/h4H2,1-3H3	InChIKey=BMFAHGFVLAYRNM-UHFFFAOYSA-N	71.8	Pred	-77.68	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	56.333	57.416	112.859	170.247	228.781	287.959	347.434	407.01	466.542	525.943	585.145	644.125	702.855	761.332
CCCNOC	2719	89.138	C4H11NO	O-methyl-N-propylhydroxylamine	17	6	InChI=1S/C4H11NO/c1-3-4-5-6-2/h5H,3-4H2,1-2H3	InChIKey=IUVIGVRSTLVOQI-UHFFFAOYSA-N	93.94	Pred	-61.12	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	58.391	59.495	116.054	174.653	234.454	294.939	355.764	416.707	477.626	538.43	599.046	659.441	719.601	779.51
NCOCCC	2720	89.138	C4H11NO	propoxymethanamine	17	6	InChI=1S/C4H11NO/c1-2-3-6-4-5/h2-5H2,1H3	InChIKey=QLGGKSSLRJWNNV-UHFFFAOYSA-N	112.63	Pred	-40.36	Pred	N		4	11	0	0	0	0	0	0	0	1	1	0	0	0	0	-72.25	-71.135	-13.985	45.21	105.61	166.708	228.151	289.722	351.28	412.72	473.978	535.034	595.847	656.413
NC(CN)CN	2721	89.142	C3H11N3	propane-1,2,3-triamine	17	6	InChI=1S/C3H11N3/c4-1-3(6)2-5/h3H,1-2,4-6H2	InChIKey=PZZICILSCNDOKK-UHFFFAOYSA-N	172.09	Pred	11.41	Pred	N		3	11	0	0	0	0	0	0	0	3	0	0	0	0	0	183.98	185.291	252.373	321.505	391.83	462.803	534.076	605.424	676.712	747.83	818.726	889.364	959.719	1029.784
S=CN(C)C	2722	89.156	C3H7NS	N,N-dimethylmethanethioamide	12	5	InChI=1S/C3H7NS/c1-4(2)3-5/h3H,1-2H3	InChIKey=SKECXRFZFFAANN-UHFFFAOYSA-N	25.43	Pred	-101.05	Pred	Y	(de Lacy Costello et al. 2014)	3	7	0	0	0	0	0	0	0	1	0	0	1	0	0	136.678	137.208	164.778	194.395	225.159	256.61	288.476	321.663	359.851	397.968	435.967	473.839	511.567	549.142
S=C(CC)N	2723	89.156	C3H7NS	propanethioamide	12	5	InChI=1S/C3H7NS/c1-2-3(4)5/h2H2,1H3,(H2,4,5)	InChIKey=WPZSAUFQHYFIPG-UHFFFAOYSA-N	143.5	Pred	-8.74	Pred	N		3	7	0	0	0	0	0	0	0	1	0	0	1	0	0	72.115	72.635	99.786	128.944	159.21	190.148	221.49	254.143	291.802	329.385	366.853	404.195	441.405	478.456
S1CNCC1	2724	89.156	C3H7NS	thiazolidine	12	5	InChI=1S/C3H7NS/c1-2-5-3-4-1/h4H,1-3H2	InChIKey=OGYGFUAIIOPWQD-UHFFFAOYSA-N	142.98	Pred	8.93	Pred	Y	(de Lacy Costello et al. 2014)	3	7	0	0	0	0	0	0	0	1	0	0	1	0	0	107.374	107.959	138.411	171.136	205.12	239.861	275.047	311.584	353.133	394.627	436.01	477.273	518.404	559.377
NC1CSC1	2725	89.156	C3H7NS	thietan-3-amine	12	5	InChI=1S/C3H7NS/c4-3-1-5-2-3/h3H,1-2,4H2	InChIKey=GNWIATZLVXZUEL-UHFFFAOYSA-N	135.27	Pred	-4.57	Pred	N		3	7	0	0	0	0	0	0	0	1	0	0	1	0	0	116.818	117.386	147.05	178.846	211.813	245.478	279.555	314.952	355.351	395.679	435.897	475.988	515.936	555.734
NC(C#C)Cl	2726	89.522	C3H4ClN	1-chloroprop-2-yn-1-amine	9	5	InChI=1S/C3H4ClN/c1-2-3(4)5/h1,3H,5H2	InChIKey=LSHAEYBRHMJTCG-UHFFFAOYSA-N	108.89	Pred	-27.26	Pred	N		3	4	0	0	0	1	0	0	0	1	0	0	0	0	0	204.702	205.044	222.726	240.95	259.507	278.265	297.125	316.044	334.965	353.875	372.74	391.552	410.309	429.006
ClCC1=CN1	2727	89.522	C3H4ClN	2-(chloromethyl)-1H-azirine	9	5	InChI=1S/C3H4ClN/c4-1-3-2-5-3/h2,5H,1H2	InChIKey=RMBICXDMDYAUJF-UHFFFAOYSA-N	138.12	Pred	-6.1	Pred	N		3	4	0	0	0	1	0	0	0	1	0	0	0	0	0	317.545	317.896	336.036	354.868	374.115	393.598	413.209	432.877	452.551	472.208	491.814	511.373	530.868	550.288
ClC(N1)=C1C	2728	89.522	C3H4ClN	2-chloro-3-methyl-1H-azirine	9	5	InChI=1S/C3H4ClN/c1-2-3(4)5-2/h5H,1H3	InChIKey=PEBZQVSUCXHMHN-UHFFFAOYSA-N	108.88	Pred	-8.37	Pred	N		3	4	0	0	0	1	0	0	0	1	0	0	0	0	0	329.34	329.686	347.5	365.938	384.766	403.827	423.01	442.244	461.498	480.728	499.905	519.037	538.109	557.103
NC(C#CCl)	2729	89.522	C3H4ClN	3-chloroprop-2-yn-1-amine	9	5	InChI=1S/C3H4ClN/c4-2-1-3-5/h3,5H2	InChIKey=CKDJJJRVSQZFQM-UHFFFAOYSA-N	116.97	Pred	12.16	Pred	N		3	4	0	0	0	1	0	0	0	1	0	0	0	0	0	248.318	248.657	266.037	284.046	302.447	321.1	339.895	358.778	377.686	396.595	415.468	434.307	453.097	471.83
B1(OCCO1)F	2732	89.8604	C2H4BFO2	2-fluoro-1,3,2-dioxaborolane	10	6	InChI=1S/C2H4BFO2/c4-3-5-1-2-6-3/h1-2H2	InChIKey=ZMQXEXOFIHTELU-UHFFFAOYSA-N	49.59	Pred	-92.27	Pred	N		2	4	0	1	0	0	1	0	0	0	2	0	0	0	0	-848.46	-847.904	-819.514	-790.214	-760.384	-730.256	-699.964	-669.605	-639.239	-608.905	-578.616	-548.393	-518.246	-488.17
C=CCB(F)F	2733	89.8798	C3H5BF2	allyldifluoroborane	11	6	InChI=1S/C3H5BF2/c1-2-3-4(5)6/h2H,1,3H2	InChIKey=DZPYCXVIFCNJRJ-UHFFFAOYSA-N	-5.82	Pred	-139.3	Pred	N		3	5	0	1	0	0	2	0	0	0	0	0	0	0	0	-649.836	-649.396	-626.889	-603.544	-579.673	-555.472	-531.072	-506.574	-482.031	-457.488	-432.972	-408.501	-384.081	-359.717
FB(F)C1CC1	2734	89.8798	C3H5BF2	cyclopropyldifluoroborane	11	6	InChI=1S/C3H5BF2/c5-4(6)3-1-2-3/h3H,1-2H2	InChIKey=HJFAKXJMCMUIJZ-UHFFFAOYSA-N	0.94	Pred	-127.48	Pred	N		3	5	0	1	0	0	2	0	0	0	0	0	0	0	0	-630.959	-630.517	-607.77	-584.102	-559.857	-535.267	-510.474	-485.58	-460.639	-435.699	-410.788	-385.913	-361.101	-336.346
FB(F)/C=C/C	2735	89.8798	C3H5BF2	difluoro(prop-1-en-1-yl)borane	11	6	InChI=1S/C3H5BF2/c1-2-3-4(5)6/h2-3H,1H3	InChIKey=BDCHZLNKADXDQY-UHFFFAOYSA-N	4.73	Pred	-137.88	Pred	N		3	5	0	1	0	0	2	0	0	0	0	0	0	0	0	-671.466	-671.034	-649.023	-626.188	-602.817	-579.114	-555.21	-531.198	-507.136	-483.071	-459.034	-435.043	-411.091	-387.205
OB(OC)OC	2736	89.885	C2H7BO3	dimethyl hydrogen borate	13	6	InChI=1S/C2H7BO3/c1-5-3(4)6-2/h4H,1-2H3	InChIKey=CXVAUNIKYTWEFC-UHFFFAOYSA-N	131.55	Pred	-51.9	Pred	N		2	7	0	1	0	0	0	0	0	0	3	0	0	0	0	-899.743	-898.916	-856.779	-813.583	-769.794	-725.694	-681.471	-637.243	-593.084	-549.047	-505.16	-461.439	-417.889	-374.526
O=PC#CF	2739	89.9932	C2FOP	(fluoroethynyl)(oxo)phosphane	5	5	InChI=1S/C2FOP/c3-1-2-5-4	InChIKey=PZRMLKKHJRCWQL-UHFFFAOYSA-N	104.37	Pred	-20.26	Pred	N		2	0	0	0	0	0	1	0	0	0	1	1	0	0	0	-199.112	-199.214	-204.223	-209.477	-215.019	-220.862	-226.989	-233.405	-240.091	-247.043	-253.179	-255.425	-257.675	-260.36
O=P(C#C)O	2740	90.0178	C2H3O2P	ethynylphosphinic acid	8	5	InChI=1S/C2H3O2P/c1-2-5(3)4/h1,5H,(H,3,4)	InChIKey=MIQBCPGCMDWTHR-UHFFFAOYSA-N	190.89	Pred	-2.64	Pred	N		2	3	0	0	0	0	0	0	0	0	2	1	0	0	0	-279.784	-279.512	-265.434	-250.844	-235.983	-220.969	-205.867	-190.723	-175.562	-160.408	-144.202	-123.886	-103.376	-83.105
C#CP(O)O	2741	90.0178	C2H3O2P	ethynylphosphonous acid	8	5	InChI=1S/C2H3O2P/c1-2-5(3)4/h1,3-4H	InChIKey=OYIXVCVYLRXFIW-UHFFFAOYSA-N	225.38	Pred	19.66	Pred	N		2	3	0	0	0	0	0	0	0	0	2	1	0	0	0	-269.641	-269.402	-257.076	-244.42	-231.609	-218.708	-205.772	-192.822	-179.871	-166.952	-152.979	-134.91	-116.651	-98.635
CC#CP(=O)([H])N	2742	103.061	C3H6NOP	P-(prop-1-yn-1-yl)phosphinic amide	12	6	InChI=1S/C3H6NOP/c1-2-3-6(4)5/h6H,1H3,(H2,4,5)	InChIKey=LBBPBIBXULJRQS-UHFFFAOYSA-N	240.66	Pred	38.71	Pred	N		3	6	0	0	0	0	0	0	0	1	1	1	0	0	0	-30.411	-29.842	-0.68	29.543	60.377	91.559	122.919	154.354	185.79	217.185	249.572	286.001	322.543	358.769
O=C(O)C(O)=O	2743	90.034	C2H2O4	oxalic acid	8	6	InChI=1S/C2H2O4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)	InChIKey=MUBZPKHOEPUJKR-UHFFFAOYSA-N	246.91	Pred	189.5	Exp	Y	(Irwin et al. 2012, ExPaSy 2015, DNP 2017)	2	2	0	0	0	0	0	0	0	0	4	0	0	0	0	-664.655	-664.234	-643.133	-621.85	-600.525	-579.217	-557.961	-536.784	-515.696	-494.706	-473.811	-453.022	-432.323	-411.724
PC(F)C#C	2744	90.0372	C3H4FP	(1-fluoroprop-2-yn-1-yl)phosphane	9	5	InChI=1S/C3H4FP/c1-2-3(4)5/h1,3H,5H2	InChIKey=VGUVPWQXORGKCD-UHFFFAOYSA-N	55.79	Pred	-83.37	Pred	N		3	4	0	0	0	0	1	0	0	0	0	1	0	0	0	52.664	52.874	64.109	76.102	88.551	101.3	114.238	127.3	140.43	153.591	167.844	186.228	204.825	223.198
PCC#CF	2745	90.0372	C3H4FP	(3-fluoroprop-2-yn-1-yl)phosphane	9	5	InChI=1S/C3H4FP/c4-2-1-3-5/h3,5H2	InChIKey=ZUMNOCJGBFAAOC-UHFFFAOYSA-N	80.38	Pred	-39.13	Pred	N		3	4	0	0	0	0	1	0	0	0	0	1	0	0	0	98.771	98.963	109.339	120.478	132.087	144.011	156.135	168.392	180.733	193.107	206.58	224.186	242.011	259.617
CPC#CF	2746	90.0372	C3H4FP	(fluoroethynyl)(methyl)phosphane	9	5	InChI=1S/C3H4FP/c1-5-3-2-4/h5H,1H3	InChIKey=ZJYJWFKXSMDGDX-UHFFFAOYSA-N	58.78	Pred	-53.62	Pred	N		3	4	0	0	0	0	1	0	0	0	0	1	0	0	0	65.139	65.336	75.799	86.955	98.542	110.417	122.488	134.674	146.939	159.241	172.636	190.167	207.919	225.446
FC1C=CP1	2747	90.0372	C3H4FP	2-fluoro-1,2-dihydrophosphete	9	5	InChI=1S/C3H4FP/c4-3-1-2-5-3/h1-3,5H	InChIKey=RGXZEMBWZGMYTG-UHFFFAOYSA-N	47.9	Pred	-100.5	Pred	N		3	4	0	0	0	0	1	0	0	0	0	1	0	0	0	25.404	25.659	39.047	53.385	68.291	83.558	99.049	114.684	130.406	146.173	163.032	184.029	205.243	226.243
FC1=CPC1	2748	90.0372	C3H4FP	3-fluoro-1,2-dihydrophosphete	9	5	InChI=1S/C3H4FP/c4-3-1-5-2-3/h1,5H,2H2	InChIKey=AVZAEPNLSSMXSG-UHFFFAOYSA-N	53.17	Pred	-90.58	Pred	N		3	4	0	0	0	0	1	0	0	0	0	1	0	0	0	11.904	12.154	25.549	39.876	54.763	70	85.468	101.069	116.755	132.486	149.313	170.272	191.453	212.407
FC1=CCP1	2749	90.0372	C3H4FP	4-fluoro-1,2-dihydrophosphete	9	5	InChI=1S/C3H4FP/c4-3-1-2-5-3/h1,5H,2H2	InChIKey=RNLMOBZVGACRGD-UHFFFAOYSA-N	53.17	Pred	-90.58	Pred	N		3	4	0	0	0	0	1	0	0	0	0	1	0	0	0	15.337	15.586	28.83	43.009	57.742	72.833	88.152	103.611	119.159	134.753	151.437	172.27	193.307	214.134
FCPC#C	2750	90.0372	C3H4FP	ethynyl(fluoromethyl)phosphane	9	5	InChI=1S/C3H4FP/c1-2-5-3-4/h1,5H,3H2	InChIKey=RVPYDTCJBQVDBS-UHFFFAOYSA-N	49.19	Pred	-85.99	Pred	N		3	4	0	0	0	0	1	0	0	0	0	1	0	0	0	47.415	47.627	58.808	70.739	83.119	95.802	108.675	121.669	134.745	147.852	162.049	180.382	198.929	217.261
O=C(O)NN=O	2751	90.038	CH2N2O3	nitrosocarbamic acid	8	6	InChI=1S/CH2N2O3/c4-1(5)2-3-6/h(H,2,6)(H,4,5)	InChIKey=DVBFAFMWCGVKDU-UHFFFAOYSA-N	171.9	Pred	28.16	Pred	N		1	2	0	0	0	0	0	0	0	2	3	0	0	0	0	-261.167	-260.544	-229.124	-197.325	-165.385	-133.439	-101.552	-69.77	-38.114	-6.601	24.773	56.007	87.101	118.054
OC(=O)C(F)=C	2752	90.0534	C3H3FO2	2-fluoroacrylic acid	9	6	InChI=1S/C3H3FO2/c1-2(4)3(5)6/h1H2,(H,5,6)	InChIKey=TYCFGHUTYSLISP-UHFFFAOYSA-N	139.43	Pred	-18.18	Pred	N		3	3	0	0	0	0	1	0	0	0	2	0	0	0	0	-440.661	-440.264	-420.167	-399.647	-378.885	-357.997	-337.047	-316.089	-295.147	-274.249	-253.41	-232.632	-211.918	-191.276
OC(=O)C=C(F)	2753	90.0534	C3H3FO2	3-fluoroacrylic acid	9	6	InChI=1S/C3H3FO2/c4-2-1-3(5)6/h1-2H,(H,5,6)	InChIKey=VNBVGNOFNYFYIO-UHFFFAOYSA-N	153.98	Pred	-8.62	Pred	N		3	3	0	0	0	0	1	0	0	0	2	0	0	0	0	-445.546	-445.141	-424.789	-403.959	-382.857	-361.603	-340.266	-318.91	-297.565	-276.25	-254.992	-233.789	-212.65	-191.579
C1CPCO1	2754	90.0618	C3H7OP	1,3-oxaphospholane	12	5	InChI=1S/C3H7OP/c1-2-5-3-4-1/h5H,1-3H2	InChIKey=IBSMYGZHQNYKPV-UHFFFAOYSA-N	83.85	Pred	-77.03	Pred	N		3	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-72.782	-72.161	-40.013	-6.26	28.423	63.654	99.188	134.879	170.629	206.368	243.122	283.938	324.878	365.514
COP1CC1	2755	90.0618	C3H7OP	1-methoxyphosphirane	12	5	InChI=1S/C3H7OP/c1-4-5-2-3-5/h2-3H2,1H3	InChIKey=SHPGNHRAGCBHDY-UHFFFAOYSA-N	74.56	Pred	-79.08	Pred	N		3	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-37.564	-37.007	-7.926	22.501	53.704	85.367	117.282	149.317	181.395	213.44	246.496	283.608	320.848	357.775
O=P1(C)CC1	2756	90.0618	C3H7OP	1-methylphosphirane 1-oxide	12	5	InChI=1S/C3H7OP/c1-5(4)2-3-5/h2-3H2,1H3	InChIKey=JCCVXMVBVKSGLX-UHFFFAOYSA-N	112.93	Pred	-68.99	Pred	N		3	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-97.828	-97.303	-70.005	-41.343	-11.897	18.006	48.158	78.436	108.75	139.035	170.336	205.684	241.166	276.335
C=CPOC	2759	90.0618	C3H7OP	methoxy(vinyl)phosphane	12	5	InChI=1S/C3H7OP/c1-3-5-4-2/h3,5H,1H2,2H3	InChIKey=KRIAHJAJWYGSCA-UHFFFAOYSA-N	62.4	Pred	-95.67	Pred	N		3	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-72.118	-71.573	-43.341	-13.831	16.43	47.139	78.092	109.163	140.271	171.345	203.433	239.569	275.83	311.78
O=P(C)C=C	2760	90.0618	C3H7OP	methyl(vinyl)phosphine oxide	12	5	InChI=1S/C3H7OP/c1-3-5(2)4/h3,5H,1H2,2H3	InChIKey=YIUULECFVOJSME-UHFFFAOYSA-N	104.62	Pred	-76.96	Pred	N		3	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-155.74	-155.175	-125.805	-95.095	-63.604	-31.637	0.585	32.939	65.34	97.719	131.11	168.561	206.144	243.405
O=PCCC	2761	90.0618	C3H7OP	oxo(propyl)phosphane	12	5	InChI=1S/C3H7OP/c1-2-3-5-4/h2-3H2,1H3	InChIKey=NDDIKKNFARRUNI-UHFFFAOYSA-N	108.6	Pred	-66.74	Pred	N		3	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-271.061	-270.516	-242.178	-212.684	-182.662	-152.471	-122.343	-92.412	-62.77	-33.473	-3.471	30.29	63.881	96.88
O=P1CCC1	2763	90.0618	C3H7OP	phosphetane 1-oxide	12	5	InChI=1S/C3H7OP/c4-5-2-1-3-5/h5H,1-3H2	InChIKey=KUUCKQLGHFKJJA-UHFFFAOYSA-N	117.25	Pred	-61.31	Pred	N		3	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-136.471	-135.853	-103.74	-70.033	-35.405	-0.225	35.264	70.914	106.629	142.336	179.068	219.859	260.786	301.41
C(F)(F)=C(C1)(C1)	2764	90.0728	C4H4F2	(difluoromethylene)cyclopropane	10	6	InChI=1S/C4H4F2/c5-4(6)3-1-2-3/h1-2H2	InChIKey=KISFZKFADXZJFK-UHFFFAOYSA-N	33.34	Pred	-106.38	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-209.909	-209.556	-191.471	-172.666	-153.397	-133.836	-114.097	-94.249	-74.349	-54.433	-34.536	-14.658	5.177	24.973
FC(F)C1=CC1	2765	90.0728	C4H4F2	1-(difluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4F2/c5-4(6)3-1-2-3/h1,4H,2H2	InChIKey=HAOBZRWCPRJYMT-UHFFFAOYSA-N	22.22	Pred	-108.69	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-121.5	-121.168	-104.042	-86.178	-67.853	-49.233	-30.441	-11.553	7.376	26.318	45.245	64.138	82.989	101.798
C=C(C1)(C1(F)F)	2766	90.0728	C4H4F2	1,1-difluoro-2-methylenecyclopropane	10	6	InChI=1S/C4H4F2/c1-3-2-4(3,5)6/h1-2H2	InChIKey=LXYBTFPYXKJLAS-UHFFFAOYSA-N	8.46	Pred	-95.17	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-196.09	-195.738	-177.637	-158.854	-139.65	-120.175	-100.542	-80.819	-61.06	-41.296	-21.548	-1.839	17.836	37.459
C(C)#C(C(F)F)	2767	90.0728	C4H4F2	1,1-difluorobut-2-yne	10	6	InChI=1S/C4H4F2/c1-2-3-4(5)6/h4H,1H3	InChIKey=UXPGVKJJHOOZGZ-UHFFFAOYSA-N	28.06	Pred	-71.66	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-208.432	-208.138	-192.984	-177.185	-160.963	-144.463	-127.787	-111.012	-94.182	-77.34	-60.511	-43.709	-26.936	-10.203
C=C(C=C(F)F)	2768	90.0728	C4H4F2	1,1-difluorobuta-1,3-diene	10	6	InChI=1S/C4H4F2/c1-2-3-4(5)6/h2-3H,1H2	InChIKey=XWOKUHDOBJAMAL-UHFFFAOYSA-N	23.76	Pred	-128.86	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-273.91	-273.569	-255.972	-237.656	-218.871	-199.772	-180.473	-161.065	-141.591	-122.094	-102.599	-83.127	-63.689	-44.282
FC(C1C)=C1F	2769	90.0728	C4H4F2	1,2-difluoro-3-methylcycloprop-1-ene	10	6	InChI=1S/C4H4F2/c1-2-3(5)4(2)6/h2H,1H3	InChIKey=WDTBUGYIQDNLKT-UHFFFAOYSA-N	28.28	Pred	-95.28	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-36.129	-35.807	-19.314	-2.182	15.367	33.185	51.168	69.246	87.369	105.503	123.616	141.707	159.757	177.759
C=C(C1F)(C1F)	2770	90.0728	C4H4F2	1,2-difluoro-3-methylenecyclopropane	10	6	InChI=1S/C4H4F2/c1-2-3(5)4(2)6/h3-4H,1H2	InChIKey=ISIQJNPMECMEDN-UHFFFAOYSA-N	14.91	Pred	-107.36	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-151.983	-151.629	-133.335	-114.32	-94.853	-75.099	-55.171	-35.151	-15.079	4.999	25.058	45.084	65.078	85.019
C=C(C(F)=CF)	2771	90.0728	C4H4F2	1,2-difluorobuta-1,3-diene	10	6	InChI=1S/C4H4F2/c1-2-4(6)3-5/h2-3H,1H2	InChIKey=IRDNPJBRNZMWDK-UHFFFAOYSA-N	23.76	Pred	-128.86	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-241.259	-240.918	-223.366	-205.099	-186.358	-167.307	-148.065	-128.708	-109.295	-89.857	-70.429	-51.024	-31.646	-12.312
C(C1)(C(F)=C1F)	2772	90.0728	C4H4F2	1,2-difluorocyclobut-1-ene	10	6	InChI=1S/C4H4F2/c5-3-1-2-4(3)6/h1-2H2	InChIKey=MQRVASCABSTUJH-UHFFFAOYSA-N	38.35	Pred	-91.97	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-179.236	-178.87	-159.899	-140.134	-119.872	-99.293	-78.527	-57.647	-36.708	-15.757	5.178	26.094	46.973	67.803
FC(C1F)=C1C	2773	90.0728	C4H4F2	1,3-difluoro-2-methylcycloprop-1-ene	10	6	InChI=1S/C4H4F2/c1-2-3(5)4(2)6/h3H,1H3	InChIKey=GOQLJTRDGZWEFQ-UHFFFAOYSA-N	28.28	Pred	-95.28	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-88.104	-87.775	-70.991	-53.55	-35.695	-17.564	0.731	19.109	37.543	55.978	74.397	92.779	111.128	129.43
FC1=CC1(C)F	2774	90.0728	C4H4F2	1,3-difluoro-3-methylcycloprop-1-ene	10	6	InChI=1S/C4H4F2/c1-4(6)2-3(4)5/h2H,1H3	InChIKey=XIVJICGXLSULEJ-UHFFFAOYSA-N	16.44	Pred	-93.04	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-87.242	-86.907	-69.739	-51.944	-33.749	-15.311	3.285	21.952	40.658	59.365	78.046	96.693	115.297	133.853
C(C(F)C#CF)	2775	90.0728	C4H4F2	1,3-difluorobut-1-yne	10	6	InChI=1S/C4H4F2/c1-4(6)2-3-5/h4H,1H3	InChIKey=ZZNMHCLWYSSQLN-UHFFFAOYSA-N	28.06	Pred	-71.66	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-117.46	-117.15	-101.083	-84.4	-67.313	-49.956	-32.431	-14.807	2.875	20.566	38.245	55.9	73.522	91.102
C=C(F)(C=CF)	2776	90.0728	C4H4F2	1,3-difluorobuta-1,3-diene	10	6	InChI=1S/C4H4F2/c1-4(6)2-3-5/h2-3H,1H2	InChIKey=XKRNWHXQRIZRDQ-UHFFFAOYSA-N	23.76	Pred	-128.86	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-259.929	-259.588	-242.02	-223.735	-204.976	-185.91	-166.653	-147.284	-127.857	-108.407	-88.964	-69.549	-50.157	-30.814
C(C1F)(C(F)=C1)	2777	90.0728	C4H4F2	1,3-difluorocyclobut-1-ene	10	6	InChI=1S/C4H4F2/c5-3-1-4(6)2-3/h1,3H,2H2	InChIKey=JHCOMJBRIUNVGC-UHFFFAOYSA-N	32.98	Pred	-101.92	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-187.887	-187.528	-168.961	-149.582	-129.694	-109.495	-89.11	-68.616	-48.074	-27.514	-6.97	13.541	34.015	54.45
C(F)(CC#CF)	2778	90.0728	C4H4F2	1,4-difluorobut-1-yne	10	6	InChI=1S/C4H4F2/c5-3-1-2-4-6/h1,3H2	InChIKey=QXJKMESJYCBNCI-UHFFFAOYSA-N	43.92	Pred	-59.53	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-105.977	-105.657	-89.212	-72.07	-54.473	-36.571	-18.477	-0.266	18.008	36.304	54.601	72.872	91.114	109.317
C(CF)#C(CF)	2779	90.0728	C4H4F2	1,4-difluorobut-2-yne	10	6	InChI=1S/C4H4F2/c5-3-1-2-4-6/h3-4H2	InChIKey=FVVVNCKGSNVGKQ-UHFFFAOYSA-N	43.92	Pred	-59.53	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-135.596	-135.275	-118.847	-101.691	-84.05	-66.098	-47.941	-29.669	-11.332	7.028	25.386	43.721	62.026	80.288
C(F)=C(C=CF)	2780	90.0728	C4H4F2	1,4-difluorobuta-1,3-diene	10	6	InChI=1S/C4H4F2/c5-3-1-2-4-6/h1-4H	InChIKey=RXJPYUWYMSTJKF-UHFFFAOYSA-N	41.1	Pred	-118.48	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-246.065	-245.718	-227.852	-209.243	-190.13	-170.687	-151.041	-131.267	-111.422	-91.552	-71.684	-51.837	-32.019	-12.237
C(C1F)(C=C1F)	2781	90.0728	C4H4F2	1,4-difluorocyclobut-1-ene	10	6	InChI=1S/C4H4F2/c5-3-1-2-4(3)6/h1,4H,2H2	InChIKey=HWRCZPOITLFWKY-UHFFFAOYSA-N	32.98	Pred	-101.92	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-182.087	-181.728	-163.16	-143.778	-123.891	-103.687	-83.292	-62.791	-42.236	-21.671	-1.12	19.408	39.891	60.339
FC(C1)=C1CF	2782	90.0728	C4H4F2	1-fluoro-2-(fluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4F2/c5-2-3-1-4(3)6/h1-2H2	InChIKey=IHZOIUNPCPIWPI-UHFFFAOYSA-N	35.94	Pred	-90.92	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-61.307	-60.996	-44.998	-28.272	-11.085	6.412	24.09	41.875	59.714	77.565	95.406	113.217	130.993	148.727
C(F)=C(C1)(C1F)	2783	90.0728	C4H4F2	1-fluoro-2-(fluoromethylene)cyclopropane	10	6	InChI=1S/C4H4F2/c5-2-3-1-4(3)6/h2,4H,1H2	InChIKey=MDFSNNGJRVUFRW-UHFFFAOYSA-N	32.9	Pred	-101.65	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-171.512	-171.165	-153.424	-134.92	-115.931	-96.643	-77.166	-57.583	-37.947	-18.3	1.338	20.946	40.515	60.045
FC1=CC1CF	2784	90.0728	C4H4F2	1-fluoro-3-(fluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4F2/c5-2-3-1-4(3)6/h1,3H,2H2	InChIKey=SBRZLYVGRSYSDR-UHFFFAOYSA-N	30.56	Pred	-100.87	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-51.557	-51.225	-34.227	-16.497	1.696	20.188	38.85	57.614	76.43	95.257	114.063	132.844	151.591	170.288
C=C(F)(C(F)=C)	2785	90.0728	C4H4F2	2,3-difluorobuta-1,3-diene	10	6	InChI=1S/C4H4F2/c1-3(5)4(2)6/h1-2H2	InChIKey=XQQOMTYXDIGHNA-UHFFFAOYSA-N	6.04	Pred	-139.36	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-259.058	-258.71	-240.707	-222.022	-202.905	-183.508	-163.938	-144.269	-124.547	-104.818	-85.101	-65.41	-45.753	-26.146
FC(F)C1C=C1	2786	90.0728	C4H4F2	3-(difluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4F2/c5-4(6)3-1-2-3/h1-4H	InChIKey=WRRGGEPOWYNGLI-UHFFFAOYSA-N	16.73	Pred	-118.67	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-126.721	-126.388	-109.199	-91.285	-72.914	-54.267	-35.453	-16.544	2.401	21.35	40.281	59.172	78.031	96.838
CC1=CC1(F)F	2787	90.0728	C4H4F2	3,3-difluoro-1-methylcycloprop-1-ene	10	6	InChI=1S/C4H4F2/c1-3-2-4(3,5)6/h2H,1H3	InChIKey=PXHCTWSVUJBWHI-UHFFFAOYSA-N	16.44	Pred	-93.04	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-152.212	-151.88	-134.693	-116.871	-98.644	-80.155	-61.519	-42.796	-24.033	-5.275	13.463	32.168	50.825	69.438
C(C(F)(F)C#C)	2788	90.0728	C4H4F2	3,3-difluorobut-1-yne	10	6	InChI=1S/C4H4F2/c1-3-4(2,5)6/h1H,2H3	InChIKey=XOIBTCPNPUOEDD-UHFFFAOYSA-N	7.32	Pred	-98.57	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-211.427	-211.098	-194.199	-176.734	-158.908	-140.849	-122.659	-104.391	-86.091	-67.79	-49.517	-31.27	-13.07	5.083
C(C1(F)F)(C=C1)	2789	90.0728	C4H4F2	3,3-difluorocyclobut-1-ene	10	6	InChI=1S/C4H4F2/c5-4(6)2-1-3-4/h1-2H,3H2	InChIKey=KCPCLQOVOPHVPF-UHFFFAOYSA-N	21.22	Pred	-99.67	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-233.653	-233.29	-214.466	-194.867	-174.801	-154.454	-133.934	-113.327	-92.676	-72.024	-51.396	-30.808	-10.254	10.244
C(F)(C(F)C#C)	2790	90.0728	C4H4F2	3,4-difluorobut-1-yne	10	6	InChI=1S/C4H4F2/c1-2-4(6)3-5/h1,4H,3H2	InChIKey=DOLWCFINXZHNIT-UHFFFAOYSA-N	18.07	Pred	-104.14	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-138.653	-138.326	-121.558	-104.095	-86.187	-67.998	-49.625	-31.154	-12.634	5.906	24.426	42.924	61.385	79.812
C(F)(C1F)(C=C1)	2791	90.0728	C4H4F2	3,4-difluorocyclobut-1-ene	10	6	InChI=1S/C4H4F2/c5-3-1-2-4(3)6/h1-4H	InChIKey=FMZQAHWLKIRBNV-UHFFFAOYSA-N	27.57	Pred	-111.88	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-179.899	-179.53	-160.345	-140.338	-119.815	-98.977	-77.952	-56.823	-35.64	-14.447	6.724	27.872	48.978	70.038
FCC1=CC1F	2792	90.0728	C4H4F2	3-fluoro-1-(fluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4F2/c5-2-3-1-4(3)6/h1,4H,2H2	InChIKey=MMVQHVISEDPWDN-UHFFFAOYSA-N	30.56	Pred	-100.87	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-94.517	-94.188	-77.196	-59.455	-41.24	-22.729	-4.034	14.759	33.598	52.448	71.279	90.082	108.842	127.56
FC1(CF)C=C1	2793	90.0728	C4H4F2	3-fluoro-3-(fluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4F2/c5-3-4(6)1-2-4/h1-2H,3H2	InChIKey=VAGHRMQGHWFIFF-UHFFFAOYSA-N	18.76	Pred	-98.63	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-96.504	-96.176	-79.34	-61.803	-43.832	-25.591	-7.19	11.294	29.816	48.34	66.837	85.3	103.723	122.091
C(F)(F)(CC#C)	2794	90.0728	C4H4F2	4,4-difluorobut-1-yne	10	6	InChI=1S/C4H4F2/c1-2-3-4(5)6/h1,4H,3H2	InChIKey=NUOFQQNKHOZBEC-UHFFFAOYSA-N	18.07	Pred	-104.14	Pred	N		4	4	0	0	0	0	2	0	0	0	0	0	0	0	0	-194.585	-194.259	-177.405	-159.862	-141.882	-123.62	-105.188	-86.656	-68.072	-49.474	-30.898	-12.345	6.18	24.65
O1COCOC1	2795	90.078	C3H6O3	1,3,5-trioxane	12	6	InChI=1S/C3H6O3/c1-4-2-6-3-5-1/h1-3H2	InChIKey=BGJSXRVXTHVRSN-UHFFFAOYSA-N	114.5	Exp	60.2	Exp	Y	(de Lacy Costello et al. 2014)	3	6	0	0	0	0	0	0	0	0	3	0	0	0	0	-347.282	-346.426	-302.737	-257.71	-211.936	-165.755	-119.383	-72.955	-26.562	19.745	65.929	111.984	157.879	203.624
OCC(CO)=O	2796	90.078	C3H6O3	1,3-dihydroxypropan-2-one	12	6	InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2	InChIKey=RXKJFZQQPQGTFL-UHFFFAOYSA-N	214.33	Pred	16.73	Pred	Y	(Irwin et al. 2012, DNP 2017)	3	6	0	0	0	0	0	0	0	0	3	0	0	0	0	-415.452	-414.734	-378.285	-340.942	-303.112	-265.027	-226.85	-188.686	-150.584	-112.597	-74.754	-37.063	0.472	37.837
O[C@](CO)(C=O)[H]	2797	90.078	C3H6O3	2,3-dihydroxypropanal	12	6	InChI=1S/C3H6O3/c4-1-3(6)2-5/h1,3,5-6H,2H2	InChIKey=MNQZXJOMYWMBOU-UHFFFAOYSA-N	207.64	Pred	145	Exp	Y	(Irwin et al. 2012, ExPaSy 2015)	3	6	0	0	0	0	0	0	0	0	3	0	0	0	0	-396.504	-395.772	-358.667	-320.615	-282.051	-243.225	-204.295	-165.371	-126.51	-87.766	-49.157	-10.699	27.599	65.733
OC(C)C(O)=O	2798	90.078	C3H6O3	2-hydroxypropanoic acid	12	6	InChI=1S/C3H6O3/c1-2(4)3(5)6/h2,4H,1H3,(H,5,6)	InChIKey=JVTAAEKCZFNVCJ-UHFFFAOYSA-N	122	Exp	18	Exp	Y	(Irwin et al. 2012, ExPaSy 2015, DNP 2017)	3	6	0	0	0	0	0	0	0	0	3	0	0	0	0	-488.468	-487.765	-452.015	-415.367	-378.23	-340.85	-303.378	-265.915	-228.526	-191.252	-154.122	-117.142	-80.318	-43.667
O=C(O)COC	2799	90.078	C3H6O3	2-methoxyacetic acid	12	6	InChI=1S/C3H6O3/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)	InChIKey=RMIODHQZRUFFFF-UHFFFAOYSA-N	203.5	Exp	7.7	Exp	N		3	6	0	0	0	0	0	0	0	0	3	0	0	0	0	-413.466	-412.759	-376.616	-339.491	-301.813	-263.851	-225.767	-187.68	-149.645	-111.717	-73.922	-36.276	1.211	38.538
OCCC(O)=O	2800	90.078	C3H6O3	3-hydroxypropanoic acid	12	6	InChI=1S/C3H6O3/c4-2-1-3(5)6/h4H,1-2H2,(H,5,6)	InChIKey=ALRHLSYJTWAHJZ-UHFFFAOYSA-N	222.07	Pred	34.61	Pred	Y	(Irwin et al. 2012, ExPaSy 2015)	3	6	0	0	0	0	0	0	0	0	3	0	0	0	0	-482.364	-481.617	-443.397	-404.12	-364.259	-324.09	-283.787	-243.467	-203.2	-163.033	-122.992	-83.1	-43.355	-3.779
O=C(OC)OC	2801	90.078	C3H6O3	dimethyl carbonate	12	6	InChI=1S/C3H6O3/c1-5-3(4)6-2/h1-2H3	InChIKey=IEJIGPNLZYLLBP-UHFFFAOYSA-N	90.5	Exp	0.5	Exp	Y	(de Lacy Costello et al. 2014)	3	6	0	0	0	0	0	0	0	0	3	0	0	0	0	-402.806	-402.074	-364.846	-326.625	-287.848	-248.776	-209.572	-170.362	-131.203	-92.147	-53.224	-14.451	24.167	62.625
OCC(OC)=O	2802	90.078	C3H6O3	methyl 2-hydroxyacetate	12	6	InChI=1S/C3H6O3/c1-6-3(5)2-4/h4H,2H2,1H3	InChIKey=GSJFXBNYJCXDGI-UHFFFAOYSA-N	142.7	Pred	-38.39	Pred	N		3	6	0	0	0	0	0	0	0	0	3	0	0	0	0	-452.069	-451.364	-415.486	-378.652	-341.29	-303.644	-265.882	-228.119	-190.409	-152.809	-115.345	-78.022	-40.866	-3.864
CONC(N)=O	2803	90.082	C2H6N2O2	1-methoxyurea	12	6	InChI=1S/C2H6N2O2/c1-6-4-2(3)5/h1H3,(H3,3,4,5)	InChIKey=JOHLTMWXHJLNDE-UHFFFAOYSA-N	198.65	Pred	25.86	Pred	N		2	6	0	0	0	0	0	0	0	2	2	0	0	0	0	-130.98	-130.084	-84.698	-38.337	8.534	55.636	102.794	149.904	196.892	243.719	290.351	336.793	383.033	429.054
[O-]/[N+](C([H])([H])[H])=N\C([H])([H])O[H]	2804	90.082	C2H6N2O2	2-(hydroxymethyl)-1-methyldiazene 1-oxide	12	6	InChI=1S/C2H6N2O2/c1-4(6)3-2-5/h5H,2H2,1H3	InChIKey=BJNBRIBHKLJMAG-UHFFFAOYSA-N	346.9	Pred	126.66	Pred	Y	(Irwin et al. 2012, DNP 2017)	2	6	0	0	0	0	0	0	0	2	2	0	0	0	0	42.749	43.651	89.629	136.68	184.301	232.184	280.146	328.062	375.864	423.513	470.97	518.221	565.274	612.115
NCC(O)N=O	2805	90.082	C2H6N2O2	2-amino-1-nitrosoethan-1-ol	12	6	InChI=1S/C2H6N2O2/c3-1-2(5)4-6/h2,5H,1,3H2	InChIKey=YHGPGVWNJCGICH-UHFFFAOYSA-N	139.08	Pred	23.57	Pred	N		2	6	0	0	0	0	0	0	0	2	2	0	0	0	0	-1.622	-0.726	44.829	91.432	138.588	186.001	233.483	280.927	328.259	375.434	422.425	469.213	515.807	562.182
NC(CO)N=O	2806	90.082	C2H6N2O2	2-amino-2-nitrosoethan-1-ol	12	6	InChI=1S/C2H6N2O2/c3-2(1-5)4-6/h2,5H,1,3H2	InChIKey=GYVMWBOFLDBUMB-UHFFFAOYSA-N	146.31	Pred	25.68	Pred	N		2	6	0	0	0	0	0	0	0	2	2	0	0	0	0	9.723	10.592	54.872	100.176	146.02	192.112	238.277	284.399	330.407	376.257	421.915	467.38	512.639	557.69
ONC(CN)=O	2807	90.082	C2H6N2O2	2-amino-N-hydroxyacetamide	12	6	InChI=1S/C2H6N2O2/c3-1-2(5)4-6/h6H,1,3H2,(H,4,5)	InChIKey=VDBCTDQYMZSQFQ-UHFFFAOYSA-N	299.01	Pred	94.94	Pred	N		2	6	0	0	0	0	0	0	0	2	2	0	0	0	0	-118.671	-117.774	-72.284	-25.751	21.335	68.687	116.124	163.531	210.833	257.986	304.959	351.74	398.323	444.706
NNC(CO)=O	2808	90.082	C2H6N2O2	2-hydroxyacetohydrazide	12	6	InChI=1S/C2H6N2O2/c3-4-2(6)1-5/h5H,1,3H2,(H,4,6)	InChIKey=LIUCWHQVLKSECA-UHFFFAOYSA-N	287.93	Pred	90.08	Pred	N		2	6	0	0	0	0	0	0	0	2	2	0	0	0	0	-167.619	-166.734	-121.886	-76.022	-29.611	17.063	63.814	110.53	157.149	203.61	249.886	295.975	341.86	387.545
NNC(OC)=O	2809	90.082	C2H6N2O2	methyl hydrazinecarboxylate	12	6	InChI=1S/C2H6N2O2/c1-6-2(5)4-3/h3H2,1H3,(H,4,5)	InChIKey=WFJRIDQGVSJLLH-UHFFFAOYSA-N	137.67	Pred	73	Exp	N		2	6	0	0	0	0	0	0	0	2	2	0	0	0	0	-171.638	-170.748	-125.443	-79.086	-32.151	15.064	62.377	109.666	156.86	203.902	250.767	297.447	343.93	390.21
NNC(NN)=O	2810	90.086	CH6N4O	hydrazinecarbohydrazide	12	6	InChI=1S/CH6N4O/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)	InChIKey=XEVRDFDBXJMZFG-UHFFFAOYSA-N	253.69	Pred	154	Exp	N		1	6	0	0	0	0	0	0	0	4	1	0	0	0	0	175.199	176.252	229.771	284.451	339.745	395.32	450.965	506.548	561.998	617.251	672.287	727.088	781.644	835.96
C(=N)(NN)NO	2811	90.086	CH6N4O	N-hydroxyhydrazinecarboximidamide	12	6	InChI=1S/CH6N4O/c2-1(4-3)5-6/h6H,3H2,(H3,2,4,5)	InChIKey=MYYGWTHTRXMJJX-UHFFFAOYSA-N	258.47	Pred	64.45	Pred	N		1	6	0	0	0	0	0	0	0	4	1	0	0	0	0	283.895	284.949	338.65	393.494	448.919	504.594	560.315	615.95	671.435	726.718	781.766	836.577	891.135	945.443
O=S(=O)=C=C	2812	90.096	C2H2O2S	sulfonylethene	7	5	InChI=1S/C2H2O2S/c1-2-5(3)4/h1H2	InChIKey=QCFGXOUBDVCCJU-UHFFFAOYSA-N	143.31	Pred	-8.59	Pred	N		2	2	0	0	0	0	0	0	0	0	2	0	1	0	0	-63.138	-63.043	-57.804	-51.473	-44.589	-37.365	-29.911	-21.226	-7.546	6.093	19.68	33.219	46.708	60.15
OCC(F)(C1)(C1)	2813	90.0974	C4H7FO	(1-fluorocyclopropyl)methanol	13	6	InChI=1S/C4H7FO/c5-4(3-6)1-2-4/h6H,1-3H2	InChIKey=UFEYSMRZZLYOCP-UHFFFAOYSA-N	107.78	Pred	-42.9	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-247.296	-246.637	-212.825	-177.778	-142.007	-105.82	-69.425	-32.945	3.533	39.948	76.268	112.469	148.543	184.47
C(F)(C)OC=C	2814	90.0974	C4H7FO	(1-fluoroethoxy)ethene	13	6	InChI=1S/C4H7FO/c1-3-6-4(2)5/h3-4H,1H2,2H3	InChIKey=HMCTUNDEXZQZOT-UHFFFAOYSA-N	31.82	Pred	-113.67	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-283.244	-282.567	-247.894	-212.015	-175.416	-138.4	-101.159	-63.83	-26.493	10.792	47.977	85.048	121.991	158.796
OCC(C1)(C1F)	2815	90.0974	C4H7FO	(2-fluorocyclopropyl)methanol	13	6	InChI=1S/C4H7FO/c5-4-1-3(4)2-6/h3-4,6H,1-2H2	InChIKey=ZRQVQDAWPHHSMU-UHFFFAOYSA-N	113.39	Pred	-55.33	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-232.88	-232.207	-197.657	-161.832	-125.245	-88.225	-50.98	-13.641	23.706	60.999	98.195	135.277	172.237	209.052
C(CF)OC=C	2816	90.0974	C4H7FO	(2-fluoroethoxy)ethene	13	6	InChI=1S/C4H7FO/c1-2-6-4-3-5/h2H,1,3-4H2	InChIKey=FPFVPEGEWVRCGK-UHFFFAOYSA-N	47.62	Pred	-101.56	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-226.425	-225.76	-191.465	-155.886	-119.532	-82.707	-45.642	-8.462	28.745	65.897	102.963	139.925	176.767	213.47
C(F)OC(C1)(C1)	2817	90.0974	C4H7FO	(fluoromethoxy)cyclopropane	13	6	InChI=1S/C4H7FO/c5-3-6-4-1-2-4/h4H,1-3H2	InChIKey=HZFXUVBNAHRFEB-UHFFFAOYSA-N	53.93	Pred	-89.86	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-213.919	-213.23	-177.642	-140.677	-102.899	-64.654	-26.165	12.433	51.041	89.604	128.071	166.428	204.662	242.754
C(F)OC=C(C)	2818	90.0974	C4H7FO	1-(fluoromethoxy)prop-1-ene	13	6	InChI=1S/C4H7FO/c1-2-3-6-4-5/h2-3H,4H2,1H3	InChIKey=BJINQYZSZRTVSQ-UHFFFAOYSA-N	57.47	Pred	-100.34	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-268.161	-267.485	-232.927	-197.105	-160.514	-123.467	-86.175	-48.769	-11.344	26.033	63.323	100.499	137.562	174.486
OC(CF)(C1)(C1)	2819	90.0974	C4H7FO	1-(fluoromethyl)cyclopropan-1-ol	13	6	InChI=1S/C4H7FO/c5-3-4(6)1-2-4/h6H,1-3H2	InChIKey=DRWLYLKWOQDKBW-UHFFFAOYSA-N	88.74	Pred	-48.46	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-237.083	-236.385	-200.713	-163.792	-126.146	-88.078	-49.796	-11.433	26.929	65.23	103.435	141.516	179.474	217.292
C(C)OC(F)=C	2820	90.0974	C4H7FO	1-ethoxy-1-fluoroethene	13	6	InChI=1S/C4H7FO/c1-3-6-4(2)5/h2-3H2,1H3	InChIKey=PSCHHTSNWJINGZ-UHFFFAOYSA-N	40.51	Pred	-110.61	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-281.512	-280.837	-246.254	-210.457	-173.938	-136.989	-99.817	-62.548	-25.268	11.955	49.091	86.113	123.009	159.77
C(C)OC=C(F)	2821	90.0974	C4H7FO	1-ethoxy-2-fluoroethene	13	6	InChI=1S/C4H7FO/c1-2-6-4-3-5/h3-4H,2H2,1H3	InChIKey=BAYBQEHWCABAGR-UHFFFAOYSA-N	57.47	Pred	-100.34	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-242.005	-241.347	-207.632	-172.695	-137.007	-100.876	-64.511	-28.04	8.446	44.882	81.227	117.467	153.578	189.559
COC(F)(C1)(C1)	2822	90.0974	C4H7FO	1-fluoro-1-methoxycyclopropane	13	6	InChI=1S/C4H7FO/c1-6-4(5)2-3-4/h2-3H2,1H3	InChIKey=NHZMMVAHARRWNK-UHFFFAOYSA-N	40.25	Pred	-81.91	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-228.692	-227.994	-192.382	-155.507	-117.893	-79.855	-41.596	-3.252	35.097	73.382	111.573	149.64	187.579	225.383
COC(F)=C(C)	2823	90.0974	C4H7FO	1-fluoro-1-methoxyprop-1-ene	13	6	InChI=1S/C4H7FO/c1-3-4(5)6-2/h3H,1-2H3	InChIKey=VRAIILBFEWXFKY-UHFFFAOYSA-N	50.46	Pred	-109.37	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-283.458	-282.805	-249.449	-214.922	-179.677	-144.013	-108.121	-72.135	-36.14	-0.195	35.659	71.394	107.007	142.485
COC(C1)(C1F)	2824	90.0974	C4H7FO	1-fluoro-2-methoxycyclopropane	13	6	InChI=1S/C4H7FO/c1-6-4-2-3(4)5/h3-4H,2H2,1H3	InChIKey=CPBKNVCXFOUZFI-UHFFFAOYSA-N	46.45	Pred	-94.17	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-188.837	-188.145	-152.758	-116.067	-78.61	-40.703	-2.572	35.659	73.895	112.08	150.162	188.129	225.969	263.675
COC(C)=C(F)	2825	90.0974	C4H7FO	1-fluoro-2-methoxyprop-1-ene	13	6	InChI=1S/C4H7FO/c1-4(3-5)6-2/h3H,1-2H3	InChIKey=IYADRAFBCCMKLU-UHFFFAOYSA-N	50.46	Pred	-109.37	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-248.662	-248.005	-214.451	-179.73	-144.3	-108.453	-72.384	-36.223	-0.058	36.054	72.074	107.972	143.751	179.386
COC(C=CF)	2826	90.0974	C4H7FO	1-fluoro-3-methoxyprop-1-ene	13	6	InChI=1S/C4H7FO/c1-6-4-2-3-5/h2-3H,4H2,1H3	InChIKey=SNCQRRSMOBKOJC-UHFFFAOYSA-N	57.47	Pred	-100.34	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-234.618	-233.979	-201.054	-166.869	-131.919	-96.508	-60.849	-25.078	10.71	46.455	82.113	117.663	153.089	188.378
OC(F)(CC=C)	2827	90.0974	C4H7FO	1-fluorobut-3-en-1-ol	13	6	InChI=1S/C4H7FO/c1-2-3-4(5)6/h2,4,6H,1,3H2	InChIKey=NRSUNFMACOVQBY-UHFFFAOYSA-N	92.32	Pred	-76.71	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-310.876	-310.203	-275.915	-240.42	-204.209	-167.578	-130.721	-93.775	-56.822	-19.928	16.877	53.565	90.137	126.558
OC(CF)(C=C)	2828	90.0974	C4H7FO	1-fluorobut-3-en-2-ol	13	6	InChI=1S/C4H7FO/c1-2-4(6)3-5/h2,4,6H,1,3H2	InChIKey=LXKVRSCRNWIJPR-UHFFFAOYSA-N	92.32	Pred	-76.71	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-264.707	-264.025	-229.187	-193.155	-156.407	-119.242	-81.855	-44.377	-6.898	30.535	67.869	105.092	142.182	179.14
C(F)C(=O)C(C)	2829	90.0974	C4H7FO	1-fluorobutan-2-one	13	6	InChI=1S/C4H7FO/c1-2-4(6)3-5/h2-3H2,1H3	InChIKey=FHNBVEYDTSGFGE-UHFFFAOYSA-N	72.82	Pred	-79.47	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-329.187	-328.518	-294.162	-258.544	-222.165	-185.329	-148.251	-111.069	-73.873	-36.719	0.345	37.296	74.123	110.817
OC(F)(C1)(CC1)	2830	90.0974	C4H7FO	1-fluorocyclobutan-1-ol	13	6	InChI=1S/C4H7FO/c5-4(6)2-1-3-4/h6H,1-3H2	InChIKey=RVXYEUMHULXHEM-UHFFFAOYSA-N	90.98	Pred	-49.57	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-335.06	-334.338	-297.247	-258.825	-219.63	-179.997	-140.133	-100.177	-60.216	-20.313	19.491	59.185	98.754	138.173
FC(C)C1CO1	2831	90.0974	C4H7FO	2-(1-fluoroethyl)oxirane	13	6	InChI=1S/C4H7FO/c1-3(5)4-2-6-4/h3-4H,2H2,1H3	InChIKey=SFYPZBAGHUZBTH-UHFFFAOYSA-N	44.32	Pred	-98	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-215.552	-214.877	-180.181	-144.156	-107.337	-70.056	-32.528	5.105	42.751	80.344	117.851	155.242	192.511	229.638
FCCC1CO1	2832	90.0974	C4H7FO	2-(2-fluoroethyl)oxirane	13	6	InChI=1S/C4H7FO/c5-2-1-4-3-6-4/h4H,1-3H2	InChIKey=MDPSBWDPRCYNMQ-UHFFFAOYSA-N	59.85	Pred	-85.97	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-197.478	-196.794	-161.781	-125.355	-88.08	-50.302	-12.264	25.896	64.085	102.233	140.294	178.251	216.087	253.784
C(F)OC(C)=C	2833	90.0974	C4H7FO	2-(fluoromethoxy)prop-1-ene	13	6	InChI=1S/C4H7FO/c1-4(2)6-3-5/h1,3H2,2H3	InChIKey=KUKBGRPOSPEJRB-UHFFFAOYSA-N	40.51	Pred	-110.61	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-250.855	-250.186	-215.944	-180.474	-144.272	-107.632	-70.769	-33.81	3.158	40.075	76.893	113.604	150.188	186.629
CC1(CF)CO1	2834	90.0974	C4H7FO	2-(fluoromethyl)-2-methyloxirane	13	6	InChI=1S/C4H7FO/c1-4(2-5)3-6-4/h2-3H2,1H3	InChIKey=WGGMXYOVJGMBDC-UHFFFAOYSA-N	46.28	Pred	-77.98	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-206.356	-205.667	-170.328	-133.69	-96.284	-58.428	-20.337	17.855	56.053	94.199	132.249	170.188	207.993	245.667
CC1C(CF)O1	2835	90.0974	C4H7FO	2-(fluoromethyl)-3-methyloxirane	13	6	InChI=1S/C4H7FO/c1-3-4(2-5)6-3/h3-4H,2H2,1H3	InChIKey=SSSDNSPUNGBEKR-UHFFFAOYSA-N	52.43	Pred	-90.25	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-205.131	-204.447	-169.34	-132.894	-95.641	-57.922	-19.949	18.132	56.235	94.28	132.243	170.096	207.817	245.408
FCC1OCC1	2836	90.0974	C4H7FO	2-(fluoromethyl)oxetane	13	6	InChI=1S/C4H7FO/c5-3-4-1-2-6-4/h4H,1-3H2	InChIKey=SPXSVPZPJGGYOR-UHFFFAOYSA-N	62.19	Pred	-87.05	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-226.759	-226.045	-189.432	-151.334	-112.364	-72.879	-33.117	6.771	46.684	86.559	126.346	166.026	205.588	245.009
FC1(CC)CO1	2837	90.0974	C4H7FO	2-ethyl-2-fluorooxirane	13	6	InChI=1S/C4H7FO/c1-2-4(5)3-6-4/h2-3H2,1H3	InChIKey=UMXVOPKATSKFMQ-UHFFFAOYSA-N	46.28	Pred	-77.98	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-240.056	-239.37	-204.02	-167.379	-129.955	-92.09	-53.98	-15.775	22.445	60.607	98.68	136.636	174.469	212.163
FC1C(CC)O1	2838	90.0974	C4H7FO	2-ethyl-3-fluorooxirane	13	6	InChI=1S/C4H7FO/c1-2-3-4(5)6-3/h3-4H,2H2,1H3	InChIKey=QHXQHFVRVKNWTR-UHFFFAOYSA-N	52.43	Pred	-90.25	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-225.956	-225.267	-189.905	-153.208	-115.719	-77.759	-39.555	-1.24	37.088	75.367	113.557	151.633	189.587	227.405
COC=C(F)(C)	2839	90.0974	C4H7FO	2-fluoro-1-methoxyprop-1-ene	13	6	InChI=1S/C4H7FO/c1-4(5)3-6-2/h3H,1-2H3	InChIKey=IEDPLNYTCIYZAV-UHFFFAOYSA-N	50.46	Pred	-109.37	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-265.307	-264.655	-231.355	-196.889	-161.714	-126.121	-90.303	-54.394	-18.474	17.384	53.153	88.809	124.338	159.728
OC(C)(C1)(C1F)	2840	90.0974	C4H7FO	2-fluoro-1-methylcyclopropan-1-ol	13	6	InChI=1S/C4H7FO/c1-4(6)2-3(4)5/h3,6H,2H2,1H3	InChIKey=KDOAYBFIOLUFRR-UHFFFAOYSA-N	81.62	Pred	-52.66	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-246.086	-245.406	-210.64	-174.714	-138.11	-101.117	-63.939	-26.683	10.554	47.731	84.8	121.749	158.56	195.235
CC1C(F)(C)O1	2841	90.0974	C4H7FO	2-fluoro-2,3-dimethyloxirane	13	6	InChI=1S/C4H7FO/c1-3-4(2,5)6-3/h3H,1-2H3	InChIKey=RPFAKEHUGPHBAV-UHFFFAOYSA-N	38.71	Pred	-82.31	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-256.926	-256.239	-220.942	-184.426	-147.184	-109.523	-71.645	-33.685	4.278	42.185	79.993	117.681	155.236	192.659
FC1(C)OCC1	2842	90.0974	C4H7FO	2-fluoro-2-methyloxetane	13	6	InChI=1S/C4H7FO/c1-4(5)2-3-6-4/h2-3H2,1H3	InChIKey=XLACHCSGRCHUOM-UHFFFAOYSA-N	48.65	Pred	-79.05	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-292.184	-291.467	-254.671	-216.518	-177.569	-138.165	-98.526	-58.782	-19.027	20.671	60.273	99.76	139.121	178.343
C(=O)C(F)(C)(C)	2843	90.0974	C4H7FO	2-fluoro-2-methylpropanal	13	6	InChI=1S/C4H7FO/c1-4(2,5)3-6/h3H,1-2H3	InChIKey=GLXZRTVCHHTNIY-UHFFFAOYSA-N	62.29	Pred	-85.3	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-334.673	-333.985	-298.897	-262.66	-225.736	-188.413	-150.889	-113.279	-75.68	-38.138	-0.698	36.625	73.816	110.862
COC(C(F)=C)	2844	90.0974	C4H7FO	2-fluoro-3-methoxyprop-1-ene	13	6	InChI=1S/C4H7FO/c1-4(5)3-6-2/h1,3H2,2H3	InChIKey=KYLFVNDJHITVLU-UHFFFAOYSA-N	40.51	Pred	-110.61	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-245.352	-244.697	-211.131	-176.353	-140.838	-104.892	-68.725	-32.455	3.82	40.039	76.169	112.186	148.075	183.826
FC1OCC1C	2845	90.0974	C4H7FO	2-fluoro-3-methyloxetane	13	6	InChI=1S/C4H7FO/c1-3-2-6-4(3)5/h3-4H,2H2,1H3	InChIKey=YPDGAEIEVOIKQV-UHFFFAOYSA-N	54.78	Pred	-91.33	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-266.654	-265.937	-229.103	-190.864	-151.794	-112.242	-72.432	-32.514	7.425	47.325	87.125	126.814	166.382	205.814
FC1CC(C)O1	2846	90.0974	C4H7FO	2-fluoro-4-methyloxetane	13	6	InChI=1S/C4H7FO/c1-3-2-4(5)6-3/h3-4H,2H2,1H3	InChIKey=SEKWUILWNVLNSK-UHFFFAOYSA-N	54.78	Pred	-91.33	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-278.169	-277.454	-240.866	-202.881	-164.077	-124.795	-85.264	-45.622	-5.971	33.636	73.148	112.549	151.822	190.962
OC(C(F)C=C)	2847	90.0974	C4H7FO	2-fluorobut-3-en-1-ol	13	6	InChI=1S/C4H7FO/c1-2-4(5)3-6/h2,4,6H,1,3H2	InChIKey=BVGFHDJXKIXOAJ-UHFFFAOYSA-N	100.14	Pred	-74.43	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-280.487	-279.843	-247.036	-213.028	-178.297	-143.143	-107.761	-72.292	-36.81	-1.387	33.943	69.163	104.263	139.217
OC(F)(C)(C=C)	2848	90.0974	C4H7FO	2-fluorobut-3-en-2-ol	13	6	InChI=1S/C4H7FO/c1-3-4(2,5)6/h3,6H,1H2,2H3	InChIKey=LBTCYQOPXPECFW-UHFFFAOYSA-N	71	Pred	-74.23	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-329.901	-329.22	-294.283	-258.266	-221.622	-184.611	-147.42	-110.161	-72.917	-35.737	1.329	38.281	75.099	111.775
C(=O)C(F)(CC)	2849	90.0974	C4H7FO	2-fluorobutanal	13	6	InChI=1S/C4H7FO/c1-2-4(5)3-6/h3-4H,2H2,1H3	InChIKey=NJNZFAYODVNZSC-UHFFFAOYSA-N	72.29	Pred	-91.09	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-313.542	-312.867	-278.252	-242.359	-205.689	-168.557	-131.18	-93.694	-56.189	-18.73	18.645	55.905	93.04	130.05
OC(C1)(C(F)C1)	2850	90.0974	C4H7FO	2-fluorocyclobutan-1-ol	13	6	InChI=1S/C4H7FO/c5-3-1-2-4(3)6/h3-4,6H,1-2H2	InChIKey=NRJPDTSRPYWKAA-UHFFFAOYSA-N	107.92	Pred	-58.69	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-279.556	-278.837	-241.936	-203.679	-164.628	-125.119	-85.371	-45.519	-5.661	34.149	73.861	113.466	152.938	192.279
C(C1)OC(F)(C1)	2851	90.0974	C4H7FO	2-fluorotetrahydrofuran	13	6	InChI=1S/C4H7FO/c5-4-2-1-3-6-4/h4H,1-3H2	InChIKey=ZNWLSMNYGTZECE-UHFFFAOYSA-N	64.51	Pred	-88.13	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-344.794	-344.065	-306.631	-267.629	-227.696	-187.214	-146.437	-105.516	-64.558	-23.628	17.222	57.973	98.603	139.1
C(F)OC(C=C)	2852	90.0974	C4H7FO	3-(fluoromethoxy)prop-1-ene	13	6	InChI=1S/C4H7FO/c1-2-3-6-4-5/h2H,1,3-4H2	InChIKey=CXRRITMLRJQMCH-UHFFFAOYSA-N	47.62	Pred	-101.56	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-247.861	-247.188	-212.598	-176.717	-140.047	-102.914	-65.537	-28.044	9.47	46.936	84.315	121.588	158.729	195.746
FCC1COC1	2853	90.0974	C4H7FO	3-(fluoromethyl)oxetane	13	6	InChI=1S/C4H7FO/c5-1-4-2-6-3-4/h4H,1-3H2	InChIKey=VMUYRXLDLPVAPH-UHFFFAOYSA-N	62.19	Pred	-87.05	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-218.22	-217.508	-180.81	-142.622	-103.549	-63.957	-24.094	15.905	55.934	95.924	135.823	175.62	215.293	254.839
COC=C(CF)	2854	90.0974	C4H7FO	3-fluoro-1-methoxyprop-1-ene	13	6	InChI=1S/C4H7FO/c1-6-4-2-3-5/h2,4H,3H2,1H3	InChIKey=GJYSLLUMHGXQSV-UHFFFAOYSA-N	57.47	Pred	-100.34	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-241.324	-240.679	-207.449	-172.959	-137.694	-101.967	-65.993	-29.901	6.206	42.272	78.251	114.118	149.872	185.483
FC1C(C)(C)O1	2855	90.0974	C4H7FO	3-fluoro-2,2-dimethyloxirane	13	6	InChI=1S/C4H7FO/c1-4(2)3(5)6-4/h3H,1-2H3	InChIKey=SCTCCDHOQOIQSM-UHFFFAOYSA-N	38.71	Pred	-82.31	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-244.775	-244.085	-208.84	-172.376	-135.188	-97.579	-59.762	-21.858	16.049	53.889	91.632	129.254	166.751	204.1
COC(CF)=C	2856	90.0974	C4H7FO	3-fluoro-2-methoxyprop-1-ene	13	6	InChI=1S/C4H7FO/c1-4(3-5)6-2/h1,3H2,2H3	InChIKey=SPEKULPBTHIVCT-UHFFFAOYSA-N	40.51	Pred	-110.61	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-228.389	-227.727	-193.774	-158.601	-122.694	-86.356	-49.792	-13.126	23.549	60.165	96.691	133.105	169.391	205.535
CC1OCC1F	2857	90.0974	C4H7FO	3-fluoro-2-methyloxetane	13	6	InChI=1S/C4H7FO/c1-3-4(5)2-6-3/h3-4H,2H2,1H3	InChIKey=DBCLVXQNQOCWNV-UHFFFAOYSA-N	54.78	Pred	-91.33	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-247.376	-246.665	-210.257	-172.458	-133.842	-94.753	-55.408	-15.959	23.512	62.927	102.251	141.463	180.552	219.503
C(=O)C(C)(CF)	2858	90.0974	C4H7FO	3-fluoro-2-methylpropanal	13	6	InChI=1S/C4H7FO/c1-4(2-5)3-6/h3-4H,2H2,1H3	InChIKey=FGSQNGXPFOBJRZ-UHFFFAOYSA-N	72.29	Pred	-91.09	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-306.175	-305.517	-271.755	-236.711	-200.889	-164.606	-128.076	-91.432	-54.772	-18.157	18.374	54.789	91.084	127.244
COC(F)(C=C)	2859	90.0974	C4H7FO	3-fluoro-3-methoxyprop-1-ene	13	6	InChI=1S/C4H7FO/c1-3-4(5)6-2/h3-4H,1H2,2H3	InChIKey=OLRYHMGTPRJJPQ-UHFFFAOYSA-N	31.82	Pred	-113.67	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-258.91	-258.237	-223.752	-188.042	-151.605	-114.729	-77.63	-40.429	-3.217	33.936	71	107.952	144.774	181.462
FC1(C)COC1	2860	90.0974	C4H7FO	3-fluoro-3-methyloxetane	13	6	InChI=1S/C4H7FO/c1-4(5)2-6-3-4/h2-3H2,1H3	InChIKey=WKGSLRIXTZADGQ-UHFFFAOYSA-N	48.65	Pred	-79.05	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-256.171	-255.457	-218.796	-180.779	-141.972	-102.702	-63.196	-23.584	16.027	55.589	95.054	134.407	173.635	212.718
OC(CC(F)=C)	2861	90.0974	C4H7FO	3-fluorobut-3-en-1-ol	13	6	InChI=1S/C4H7FO/c1-4(5)2-3-6/h6H,1-3H2	InChIKey=PSFNCYUGFYPKSV-UHFFFAOYSA-N	108.01	Pred	-71.61	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-303.751	-303.156	-272.632	-240.934	-208.526	-175.709	-142.668	-109.543	-76.411	-43.339	-10.353	22.511	55.254	87.856
OC(C)(C(F)=C)	2862	90.0974	C4H7FO	3-fluorobut-3-en-2-ol	13	6	InChI=1S/C4H7FO/c1-3(5)4(2)6/h4,6H,1H2,2H3	InChIKey=MNKDWEKGHCYKOC-UHFFFAOYSA-N	85.65	Pred	-85.64	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-304.615	-303.948	-269.801	-234.545	-198.634	-162.338	-125.85	-89.29	-52.732	-16.241	20.158	56.433	92.577	128.581
CC(=O)C(F)(C)	2863	90.0974	C4H7FO	3-fluorobutan-2-one	13	6	InChI=1S/C4H7FO/c1-3(5)4(2)6/h3H,1-2H3	InChIKey=LJOQCXPELWJBRK-UHFFFAOYSA-N	57.57	Pred	-91.42	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-353.093	-352.426	-318.289	-282.957	-246.912	-210.441	-173.748	-136.969	-100.181	-63.451	-26.814	9.703	46.1	82.353
C(=O)C(C(F)C)	2864	90.0974	C4H7FO	3-fluorobutanal	13	6	InChI=1S/C4H7FO/c1-4(5)2-3-6/h3-4H,2H2,1H3	InChIKey=HIVQUNZRZVIVAF-UHFFFAOYSA-N	72.29	Pred	-91.09	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-327.523	-326.85	-292.187	-256.244	-219.523	-182.343	-144.915	-107.377	-69.822	-32.313	5.111	42.424	79.608	116.661
OC(C1)(CC1F)	2865	90.0974	C4H7FO	3-fluorocyclobutan-1-ol	13	6	InChI=1S/C4H7FO/c5-3-1-4(6)2-3/h3-4,6H,1-2H2	InChIKey=GSESEWCACAKURA-UHFFFAOYSA-N	107.92	Pred	-58.69	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-294.027	-293.315	-256.867	-219.054	-180.444	-141.377	-102.078	-62.676	-23.26	16.1	55.366	94.514	133.538	172.425
C(C1)OC(C1F)	2866	90.0974	C4H7FO	3-fluorotetrahydrofuran	13	6	InChI=1S/C4H7FO/c5-4-1-2-6-3-4/h4H,1-3H2	InChIKey=ZYGLLHJTMNMFJS-UHFFFAOYSA-N	64.51	Pred	-88.13	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-311.973	-311.256	-274.355	-235.898	-196.514	-156.586	-116.355	-75.987	-35.575	4.8	45.099	85.303	125.38	165.331
OC(CC=CF)	2867	90.0974	C4H7FO	4-fluorobut-3-en-1-ol	13	6	InChI=1S/C4H7FO/c5-3-1-2-4-6/h1,3,6H,2,4H2	InChIKey=LRGCVFZRBYKSLO-UHFFFAOYSA-N	123.37	Pred	-61.81	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-275.579	-274.929	-241.478	-206.811	-171.404	-135.557	-99.477	-63.291	-27.092	9.057	45.117	81.071	116.899	152.594
OC(C)(C=CF)	2868	90.0974	C4H7FO	4-fluorobut-3-en-2-ol	13	6	InChI=1S/C4H7FO/c1-4(6)2-3-5/h2-4,6H,1H3	InChIKey=DNISHIMBADPTMN-UHFFFAOYSA-N	101.56	Pred	-75.67	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-289.354	-288.672	-254.027	-218.247	-181.775	-144.901	-107.814	-70.645	-33.476	3.638	40.66	77.562	114.338	150.977
CC(=O)C(CF)	2869	90.0974	C4H7FO	4-fluorobutan-2-one	13	6	InChI=1S/C4H7FO/c1-4(6)2-3-5/h2-3H2,1H3	InChIKey=JLBBYMYIYLJFFN-UHFFFAOYSA-N	72.82	Pred	-79.47	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-345.581	-344.925	-311.329	-276.446	-240.785	-204.658	-168.292	-131.814	-95.314	-58.863	-22.501	13.755	49.886	85.878
C(=O)C(CCF)	2870	90.0974	C4H7FO	4-fluorobutanal	13	6	InChI=1S/C4H7FO/c5-3-1-2-4-6/h4H,1-3H2	InChIKey=FYLHRUFFEZANKX-UHFFFAOYSA-N	87.22	Pred	-79.23	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-305.776	-305.106	-270.708	-234.943	-198.349	-161.254	-123.889	-86.399	-48.876	-11.393	26.012	63.309	100.486	137.527
OC(F)C(C1)(C1)	2871	90.0974	C4H7FO	cyclopropylfluoromethanol	13	6	InChI=1S/C4H7FO/c5-4(6)3-1-2-3/h3-4,6H,1-2H2	InChIKey=IWYQMPISNSFLNX-UHFFFAOYSA-N	98.25	Pred	-65.13	Pred	N		4	7	0	0	0	0	1	0	0	0	1	0	0	0	0	-282.521	-281.829	-246.197	-209.277	-171.596	-133.481	-95.145	-56.713	-18.277	20.103	58.39	96.557	134.6	172.501
NNC(F)(C=C)	2873	90.1014	C3H7FN2	(1-fluoroallyl)hydrazine	13	6	InChI=1S/C3H7FN2/c1-2-3(4)6-5/h2-3,6H,1,5H2	InChIKey=MDRTWFZUCBDMOY-UHFFFAOYSA-N	94.74	Pred	-44.09	Pred	N		3	7	0	0	0	0	1	0	0	2	0	0	0	0	0	36.504	37.351	80.669	125.34	170.802	216.711	262.839	309.034	355.207	401.296	447.245	493.049	538.683	584.142
NNC(F)(C1)(C1)	2874	90.1014	C3H7FN2	(1-fluorocyclopropyl)hydrazine	13	6	InChI=1S/C3H7FN2/c4-3(6-5)1-2-3/h6H,1-2,5H2	InChIKey=OWMBPISCWAXNQF-UHFFFAOYSA-N	102.44	Pred	-12.54	Pred	N		3	7	0	0	0	0	1	0	0	2	0	0	0	0	0	53.82	54.693	99.275	145.229	191.97	239.14	286.501	333.925	381.305	428.58	475.719	522.7	569.507	616.13
NNC(C(F)=C)	2875	90.1014	C3H7FN2	(2-fluoroallyl)hydrazine	13	6	InChI=1S/C3H7FN2/c1-3(4)2-6-5/h6H,1-2,5H2	InChIKey=ZNCMFHCARMDUNY-UHFFFAOYSA-N	102.68	Pred	-41.25	Pred	N		3	7	0	0	0	0	1	0	0	2	0	0	0	0	0	20.975	21.802	64.085	107.736	152.193	197.109	242.254	287.47	332.667	377.782	422.768	467.597	512.275	556.765
NNC(C1)(C1F)	2876	90.1014	C3H7FN2	(2-fluorocyclopropyl)hydrazine	13	6	InChI=1S/C3H7FN2/c4-2-1-3(2)6-5/h2-3,6H,1,5H2	InChIKey=KPIBNMBVZFQOCC-UHFFFAOYSA-N	108.11	Pred	-24.96	Pred	N		3	7	0	0	0	0	1	0	0	2	0	0	0	0	0	80.402	81.269	125.789	171.749	218.546	265.818	313.31	360.881	408.43	455.893	503.225	550.401	597.414	644.254
NNC(C=CF)	2877	90.1014	C3H7FN2	(3-fluoroallyl)hydrazine	13	6	InChI=1S/C3H7FN2/c4-2-1-3-6-5/h1-2,6H,3,5H2	InChIKey=WGFYKIFBJDBWAE-UHFFFAOYSA-N	118.17	Pred	-31.41	Pred	N		3	7	0	0	0	0	1	0	0	2	0	0	0	0	0	35.006	35.842	78.608	122.764	167.754	213.225	258.933	304.736	350.523	396.235	441.82	487.261	532.54	577.653
CCCCP	2878	90.1058	C4H11P	butylphosphane	16	5	InChI=1S/C4H11P/c1-2-3-4-5/h2-5H2,1H3	InChIKey=DLIJPAHLBJIQHE-UHFFFAOYSA-N	84.77	Pred	-85.56	Pred	N		4	11	0	0	0	0	0	0	0	0	0	1	0	0	0	33.78	34.606	77.423	122.414	168.718	215.813	263.357	311.121	358.958	406.764	455.556	508.347	561.206	613.69
CCPCC	2879	90.1058	C4H11P	diethylphosphane	16	5	InChI=1S/C4H11P/c1-3-5-4-2/h5H,3-4H2,1-2H3	InChIKey=VZZJVOCVAZHETD-UHFFFAOYSA-N	63.31	Pred	-100.01	Pred	N		4	11	0	0	0	0	0	0	0	0	0	1	0	0	0	19.441	20.278	63.517	108.863	155.468	202.839	250.628	298.628	346.694	394.726	443.739	496.75	549.826	602.529
CP(CC)C	2880	90.1058	C4H11P	ethyldimethylphosphane	16	5	InChI=1S/C4H11P/c1-4-5(2)3/h4H2,1-3H3	InChIKey=LEMQFDHLRUSMPZ-UHFFFAOYSA-N	64.32	Pred	-100.4	Pred	N		4	11	0	0	0	0	0	0	0	0	0	1	0	0	0	30.305	31.127	73.551	117.935	163.484	209.733	256.37	303.191	350.061	396.884	444.673	496.465	548.315	599.783
CC(CP)C	2881	90.1058	C4H11P	isobutylphosphane	16	5	InChI=1S/C4H11P/c1-4(2)3-5/h4H,3,5H2,1-2H3	InChIKey=TXBIZRLVIDXDGB-UHFFFAOYSA-N	69.78	Pred	-97.43	Pred	N		4	11	0	0	0	0	0	0	0	0	0	1	0	0	0	31.301	32.144	75.884	121.735	168.853	216.726	265.019	313.521	362.084	410.607	460.113	513.604	567.167	620.341
CPC(C)C	2882	90.1058	C4H11P	isopropyl(methyl)phosphane	16	5	InChI=1S/C4H11P/c1-4(2)5-3/h4-5H,1-3H3	InChIKey=ZCCDHRRDZKZPPO-UHFFFAOYSA-N	47.85	Pred	-112.02	Pred	N		4	11	0	0	0	0	0	0	0	0	0	1	0	0	0	39.372	40.216	83.863	129.535	176.412	224.01	272.008	320.195	368.436	416.633	465.799	518.963	572.182	625.026
CPCCC	2883	90.1058	C4H11P	methyl(propyl)phosphane	16	5	InChI=1S/C4H11P/c1-3-4-5-2/h5H,3-4H2,1-2H3	InChIKey=LVVACMOOTCZPBO-UHFFFAOYSA-N	63.31	Pred	-100.01	Pred	N		4	11	0	0	0	0	0	0	0	0	0	1	0	0	0	21.652	22.464	64.629	108.888	154.403	200.671	247.364	294.253	341.214	388.133	436.028	487.924	539.884	591.464
CC(P)CC	2884	90.1058	C4H11P	sec-butylphosphane	16	5	InChI=1S/C4H11P/c1-3-4(2)5/h4H,3,5H2,1-2H3	InChIKey=IQTYZHQJHQBLPZ-UHFFFAOYSA-N	69.78	Pred	-97.43	Pred	N		4	11	0	0	0	0	0	0	0	0	0	1	0	0	0	43.661	44.514	88.753	135.105	182.727	231.104	279.909	328.924	377.996	427.039	477.052	531.062	585.145	638.838
CC(C)(P)C	2885	90.1058	C4H11P	tert-butylphosphane	16	5	InChI=1S/C4H11P/c1-4(2,3)5/h5H2,1-3H3	InChIKey=ZGNPLWZYVAFUNZ-UHFFFAOYSA-N	59.75	Pred	-91.65	Pred	N		4	11	0	0	0	0	0	0	0	0	0	1	0	0	0	49.327	50.185	94.515	140.811	188.276	236.436	284.977	333.691	382.447	431.147	480.811	534.459	588.164	641.481
SC(F)(C#C)	2886	90.1154	C3H3FS	1-fluoroprop-2-yne-1-thiol	8	5	InChI=1S/C3H3FS/c1-2-3(4)5/h1,3,5H	InChIKey=KGIFGKAZHGBQPQ-UHFFFAOYSA-N	79.32	Pred	-73.96	Pred	N		3	3	0	0	0	0	1	0	0	0	0	0	1	0	0	52.599	52.667	56.487	61.433	66.98	72.924	79.14	86.628	99.144	111.648	124.118	136.57	148.987	161.367
FCC1=CS1	2887	90.1154	C3H3FS	2-(fluoromethyl)thiirene	8	5	InChI=1S/C3H3FS/c4-1-3-2-5-3/h2H,1H2	InChIKey=KHNSBURZBUOZQX-UHFFFAOYSA-N	80.51	Pred	-51.37	Pred	N		3	3	0	0	0	0	1	0	0	0	0	0	1	0	0	76.025	76.097	80.239	85.669	91.807	98.416	105.336	113.567	126.843	140.122	153.39	166.634	179.85	193.038
FC(S1)=C1C	2888	90.1154	C3H3FS	2-fluoro-3-methylthiirene	8	5	InChI=1S/C3H3FS/c1-2-3(4)5-2/h1H3	InChIKey=GPCDBPRRYPKALJ-UHFFFAOYSA-N	78.38	Pred	-45.73	Pred	N		3	3	0	0	0	0	1	0	0	0	0	0	1	0	0	76.541	76.607	80.384	85.37	91.02	97.12	103.528	111.239	123.995	136.753	149.498	162.225	174.92	187.591
SC(C#CF)	2889	90.1154	C3H3FS	3-fluoroprop-2-yne-1-thiol	8	5	InChI=1S/C3H3FS/c4-2-1-3-5/h5H,3H2	InChIKey=IUOHZTJDYDLXKC-UHFFFAOYSA-N	103.08	Pred	-29.96	Pred	N		3	3	0	0	0	0	1	0	0	0	0	0	1	0	0	80.686	80.749	84.216	88.81	94.016	99.628	105.525	112.703	124.919	137.13	149.319	161.489	173.626	185.735
CCOOCC	2890	90.122	C4H10O2	(ethylperoxy)ethane	16	6	InChI=1S/C4H10O2/c1-3-5-6-4-2/h3-4H2,1-2H3	InChIKey=RHMZKSWPMYAOAZ-UHFFFAOYSA-N	65	Exp	-70	Exp	N		4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-57.745	-56.749	-5.819	46.862	100.565	154.847	209.41	264.068	318.693	373.204	427.546	481.685	535.616	589.311
COCOCC	2891	90.122	C4H10O2	(methoxymethoxy)ethane	16	6	InChI=1S/C4H10O2/c1-3-6-4-5-2/h3-4H2,1-2H3	InChIKey=CHCLGECDSSWNCP-UHFFFAOYSA-N	73.48	Pred	-82.31	Pred	N		4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-235.843	-234.848	-183.804	-130.962	-77.063	-22.568	32.222	87.113	141.981	196.738	251.326	305.716	359.889	413.842
COC(OC)C	2892	90.122	C4H10O2	1,1-dimethoxyethane	16	6	InChI=1S/C4H10O2/c1-4(5-2)6-3/h4H,1-3H3	InChIKey=SPEUIVXLLWOEMJ-UHFFFAOYSA-N	64.5	Exp	-113.2	Exp	Y	(Duque et al. 2001, DNP 2017)	4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-236.097	-235.064	-182.265	-127.742	-72.207	-16.109	40.26	96.715	153.137	209.441	265.564	321.492	377.202	432.675
COCCOC	2893	90.122	C4H10O2	1,2-dimethoxyethane	16	6	InChI=1S/C4H10O2/c1-5-3-4-6-2/h3-4H2,1-2H3	InChIKey=XTHFKEDIFFGKHM-UHFFFAOYSA-N	85	Exp	-58	Exp	N		4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-207.61	-206.62	-155.941	-103.477	-49.953	4.172	58.59	113.109	167.606	221.993	276.206	330.23	384.038	437.616
OC(OCC)C	2894	90.122	C4H10O2	1-ethoxyethan-1-ol	16	6	InChI=1S/C4H10O2/c1-3-6-4(2)5/h4-5H,3H2,1-2H3	InChIKey=CAFAOQIVXSSFSY-UHFFFAOYSA-N	116.55	Pred	-57.94	Pred	N		4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-309.682	-308.664	-256.732	-203.107	-148.502	-93.347	-37.931	17.561	73.013	128.34	183.493	238.446	293.187	347.681
CCCCOO	2895	90.122	C4H10O2	1-hydroperoxybutane	16	6	InChI=1S/C4H10O2/c1-2-3-4-6-5/h5H,2-4H2,1H3	InChIKey=AKUNSTOMHUXJOZ-UHFFFAOYSA-N	123.17	Pred	-35.73	Pred	N		4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-70.836	-69.857	-19.73	32.123	85.001	138.46	192.2	246.041	299.849	353.547	407.079	460.418	513.545	566.448
OC(OC)CC	2896	90.122	C4H10O2	1-methoxypropan-1-ol	16	6	InChI=1S/C4H10O2/c1-3-4(5)6-2/h4-5H,3H2,1-2H3	InChIKey=LHENQXAPVKABON-UHFFFAOYSA-N	116.55	Pred	-57.94	Pred	N		4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-292.048	-291.027	-238.802	-184.867	-129.934	-74.445	-18.69	37.151	92.951	148.632	204.137	259.449	314.54	369.4
OC(COC)C	2897	90.122	C4H10O2	1-methoxypropan-2-ol	16	6	InChI=1S/C4H10O2/c1-4(5)3-6-2/h4-5H,3H2,1-2H3	InChIKey=ARXJGSRGQADJSQ-UHFFFAOYSA-N	119	Exp	-95	Exp	N		4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-253.128	-252.156	-202.461	-151.084	-98.718	-45.801	7.375	60.639	113.858	166.955	219.883	272.602	325.108	377.383
OCCOCC	2898	90.122	C4H10O2	2-ethoxyethan-1-ol	16	6	InChI=1S/C4H10O2/c1-2-6-4-3-5/h5H,2-4H2,1H3	InChIKey=ZNQVEEAIQZEUHB-UHFFFAOYSA-N	135	Exp	-70	Exp	Y	(Sun et al. 2012)	4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-256.623	-255.661	-206.283	-155.157	-102.999	-50.256	2.766	55.889	108.978	161.956	214.763	267.372	319.775	371.94
CC(C)(OO)C	2899	90.122	C4H10O2	2-hydroperoxy-2-methylpropane	16	6	InChI=1S/C4H10O2/c1-4(2,3)6-5/h5H,1-3H3	InChIKey=CIHOLLKRGTVIJN-UHFFFAOYSA-N	36	Exp	-8	Exp	N		4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-84.775	-83.745	-31.142	22.98	77.971	133.443	189.123	244.853	300.515	356.042	411.384	466.509	521.42	576.088
OCC(OC)C	2900	90.122	C4H10O2	2-methoxypropan-1-ol	16	6	InChI=1S/C4H10O2/c1-4(3-5)6-2/h4-5H,3H2,1-2H3	InChIKey=YTTFFPATQICAQN-UHFFFAOYSA-N	130	Exp	-55.74	Pred	N		4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-244.615	-243.608	-192.075	-138.871	-84.69	-29.968	25.02	80.084	135.112	190.011	244.735	299.258	353.569	407.642
CC(O)(OC)C	2901	90.122	C4H10O2	2-methoxypropan-2-ol	16	6	InChI=1S/C4H10O2/c1-4(2,5)6-3/h5H,1-3H3	InChIKey=BFSUQRCCKXZXEX-UHFFFAOYSA-N	96.02	Pred	-55.22	Pred	N		4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-305.964	-304.969	-254.029	-201.547	-148.176	-94.32	-40.252	13.869	67.921	121.837	175.568	229.083	282.376	335.423
OCC(O)(C)(C)	2902	90.122	C4H10O2	2-methylpropane-1,2-diol	16	6	InChI=1S/C4H10O2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3	InChIKey=BTVWZWFKMIUSGS-UHFFFAOYSA-N	176	Exp	-17.8	Pred	Y	(Gu et al. 2013)	4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-293.139	-291.958	-231.99	-170.477	-108.087	-45.21	17.883	81.022	144.096	207.035	269.789	332.334	394.65	456.733
OCC(C)C(O)	2903	90.122	C4H10O2	2-methylpropane-1,3-diol	16	6	InChI=1S/C4H10O2/c1-4(2-5)3-6/h4-6H,2-3H2,1H3	InChIKey=QWGRWMMWNDWRQN-UHFFFAOYSA-N	195	Exp	-91	Exp	N		4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-290.954	-289.956	-238.964	-186.296	-132.649	-78.456	-23.998	30.544	85.041	139.424	193.626	247.629	301.426	354.985
OCCCOC	2904	90.122	C4H10O2	3-methoxypropan-1-ol	16	6	InChI=1S/C4H10O2/c1-6-4-2-3-5/h5H,2-4H2,1H3	InChIKey=JDFDHBSESGTDAL-UHFFFAOYSA-N	137.83	Pred	-44.23	Pred	N		4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-239.947	-238.988	-189.757	-138.76	-86.731	-34.121	18.784	71.778	124.75	177.609	230.293	282.785	335.07	387.117
OCC(O)(CC)	2905	90.122	C4H10O2	butane-1,2-diol	16	6	InChI=1S/C4H10O2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3	InChIKey=BMRWNKZVCUKKSR-UHFFFAOYSA-N	194	Exp	-21.13	Pred	Y	(Fox and Wallace. 1997)	4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-293.908	-292.892	-240.981	-187.391	-132.825	-77.72	-22.351	33.093	88.497	143.783	198.89	253.803	308.492	362.957
OCCC(O)(C)	2906	90.122	C4H10O2	butane-1,3-diol	16	6	InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3	InChIKey=PUPZLCDOIYMWBV-UHFFFAOYSA-N	207.5	Exp	-60	Exp	Y	(Irwin et al. 2012)	4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-285.33	-284.258	-229.476	-173.044	-115.648	-57.717	0.47	58.734	116.953	175.046	232.964	290.68	348.185	405.454
OCCCCO	2907	90.122	C4H10O2	butane-1,4-diol	16	6	InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2	InChIKey=WERYXYBDKMZEQL-UHFFFAOYSA-N	235	Exp	20.4	Exp	Y	(Yim et al. 2011)	4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-277.272	-276.266	-224.799	-171.593	-117.363	-62.562	-7.477	47.701	102.854	157.89	212.758	267.436	321.901	376.137
OC(C)C(O)(C)	2908	90.122	C4H10O2	butane-2,3-diol	16	6	InChI=1S/C4H10O2/c1-3(5)4(2)6/h3-6H,1-2H3	InChIKey=OWBTYPJTUOEWEK-UHFFFAOYSA-N	183.5	Exp	33	Exp	Y	(Gross et al. 1989, O Toole 1997, Schulz and Dickschat 2007, Irwin et al. 2012, DNP 2017)	4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-343.152	-342.229	-294.965	-246.096	-196.303	-146.004	-95.465	-44.86	5.689	56.106	106.344	156.371	206.184	255.762
OCOC(C)C	2909	90.122	C4H10O2	isopropoxymethanol	16	6	InChI=1S/C4H10O2/c1-4(2)6-3-5/h4-5H,3H2,1-2H3	InChIKey=ZFCUTFMDALQSSY-UHFFFAOYSA-N	124.07	Pred	-55.74	Pred	N		4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-301.495	-300.487	-248.887	-195.596	-141.312	-86.485	-31.396	23.776	78.905	133.914	188.741	243.377	297.786	351.965
OCOCCC	2910	90.122	C4H10O2	propoxymethanol	16	6	InChI=1S/C4H10O2/c1-2-3-6-4-5/h5H,2-4H2,1H3	InChIKey=BPDIHEGWJJPPSG-UHFFFAOYSA-N	137.83	Pred	-44.23	Pred	N		4	10	0	0	0	0	0	0	0	0	2	0	0	0	0	-289.01	-288.034	-238.131	-186.446	-133.717	-80.396	-26.792	26.916	80.597	134.162	187.558	240.764	293.759	346.523
NNCCOC	2911	90.126	C3H10N2O	(2-methoxyethyl)hydrazine	16	6	InChI=1S/C3H10N2O/c1-6-3-2-5-4/h5H,2-4H2,1H3	InChIKey=IBELBRDFPCFICX-UHFFFAOYSA-N	132.76	Pred	-13.79	Pred	N		3	10	0	0	0	0	0	0	0	2	1	0	0	0	0	75.941	77.103	136.5	197.833	260.295	323.383	386.758	450.222	513.631	576.896	639.956	702.786	765.363	827.669
OC(CN)CN	2913	90.126	C3H10N2O	1,3-diaminopropan-2-ol	16	6	InChI=1S/C3H10N2O/c4-1-3(6)2-5/h3,6H,1-2,4-5H2	InChIKey=UYBWIEGTWASWSR-UHFFFAOYSA-N	188.1	Pred	29.46	Pred	Y	(Prabhu and Guruvayoorappan 2012)	3	10	0	0	0	0	0	0	0	2	1	0	0	0	0	-10.392	-9.206	51.252	113.528	176.85	240.73	304.865	369.053	433.175	497.134	560.88	624.39	687.645	750.632
NNCC(C)O	2914	90.126	C3H10N2O	1-hydrazineylpropan-2-ol	16	6	InChI=1S/C3H10N2O/c1-3(6)2-5-4/h3,5-6H,2,4H2,1H3	InChIKey=OWXTVVMIMIRMLL-UHFFFAOYSA-N	171.84	Pred	9.41	Pred	N		3	10	0	0	0	0	0	0	0	2	1	0	0	0	0	25.717	26.905	87.454	149.851	213.319	277.365	341.677	406.054	470.364	534.515	598.46	662.171	725.623	788.807
N[C@@](CN)(CO)[H]	2915	90.126	C3H10N2O	2,3-diaminopropan-1-ol	16	6	InChI=1S/C3H10N2O/c4-1-3(5)2-6/h3,6H,1-2,4-5H2	InChIKey=QHBWSLQUJMHGDB-UHFFFAOYSA-N	194.67	Pred	20.92	Pred	N		3	10	0	0	0	0	0	0	0	2	1	0	0	0	0	-9.347	-8.127	54.151	118.324	183.579	249.421	315.538	381.72	447.833	513.799	579.559	645.078	710.345	775.344
NNC(C)CO	2916	90.126	C3H10N2O	2-hydrazineylpropan-1-ol	16	6	InChI=1S/C3H10N2O/c1-3(2-6)5-4/h3,5-6H,2,4H2,1H3	InChIKey=ZFOBHMKMJRWBMD-UHFFFAOYSA-N	178.63	Pred	11.39	Pred	N		3	10	0	0	0	0	0	0	0	2	1	0	0	0	0	31.284	32.482	93.697	156.766	220.902	285.619	350.595	415.633	480.602	545.415	610.02	674.383	738.49	802.332
NNCCCO	2917	90.126	C3H10N2O	3-hydrazineylpropan-1-ol	16	6	InChI=1S/C3H10N2O/c4-5-2-1-3-6/h5-6H,1-4H2	InChIKey=WMRXHQRDCIXTCD-UHFFFAOYSA-N	191.04	Pred	22.52	Pred	N		3	10	0	0	0	0	0	0	0	2	1	0	0	0	0	38.584	39.763	99.973	162.099	225.333	289.176	353.297	417.504	481.647	545.648	609.441	673.001	736.31	799.354
SCC(C)=O	2918	90.14	C3H6OS	1-mercaptopropan-2-one	11	5	InChI=1S/C3H6OS/c1-3(4)2-5/h5H,2H2,1H3	InChIKey=USVCRBGYQRVTNK-UHFFFAOYSA-N	129.56	Pred	-50.61	Pred	Y	(The Good Scents Company , Wishart et al. 2013)	3	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-137.48	-137.054	-114.865	-90.974	-66.15	-40.771	-15.053	11.947	43.927	75.838	107.644	139.337	170.903	202.346
CSCC=O	2919	90.14	C3H6OS	2-(methylthio)acetaldehyde	11	5	InChI=1S/C3H6OS/c1-5-3-2-4/h2H,3H2,1H3	InChIKey=NCNSBFDGXBKAKB-UHFFFAOYSA-N	129.14	Pred	-55.72	Pred	Y	(Schulz and Dickschat 2007)	3	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-92.652	-92.244	-70.985	-48.007	-24.096	0.375	25.189	51.295	82.382	113.394	144.305	175.104	205.783	236.33
SC1COC1	2920	90.14	C3H6OS	oxetane-3-thiol	11	5	InChI=1S/C3H6OS/c5-3-1-4-2-3/h3,5H,1-2H2	InChIKey=IIHDGFSXMNLJKC-UHFFFAOYSA-N	119.83	Pred	-57.92	Pred	N		3	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-10.078	-9.609	14.645	40.808	68.009	95.828	124.018	153.507	187.994	222.413	256.732	290.943	325.034	358.993
CC=CSO	2921	90.14	C3H6OS	prop-1-en-1-ylsulfanol	11	5	InChI=1S/C3H6OS/c1-2-3-5-4/h2-4H,1H3	InChIKey=MJPOWQTYEJVYKF-UHFFFAOYSA-N	178.45	Pred	-34.46	Pred	Y	(DNP 2017)	3	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-45.509	-45.093	-23.536	-0.329	23.774	48.422	73.396	99.656	130.899	162.073	193.141	224.102	254.942	285.655
CCC=S=O	2922	90.14	C3H6OS	propylidene-lambda4-sulfanone	11	5	InChI=1S/C3H6OS/c1-2-3-5-4/h3H,2H2,1H3	InChIKey=BAZSXBOAXJLRNH-UHFFFAOYSA-N	156.5	Pred	-29.02	Pred	Y	(Irwin et al. 2012, DNP 2017)	3	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-20.54	-20.106	2.681	27.316	52.971	79.253	105.911	133.883	166.868	199.794	232.629	265.36	297.984	330.484
CSC(C)=O	2923	90.14	C3H6OS	S-methyl ethanethioate	11	5	InChI=1S/C3H6OS/c1-3(4)5-2/h1-2H3	InChIKey=OATSQCXMYKYFQO-UHFFFAOYSA-N	115.66	Pred	-55.69	Pred	Y	(Swiegers and Pretorius 2005, Wishart et al. 2013)	3	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-150.114	-149.722	-129.364	-107.352	-84.439	-60.982	-37.198	-12.138	17.908	47.877	77.737	107.488	137.119	166.618
OC1CSC1	2924	90.14	C3H6OS	thietan-3-ol	11	5	InChI=1S/C3H6OS/c4-3-1-5-2-3/h3-4H,1-2H2	InChIKey=YCGJWFCBFZPGJK-UHFFFAOYSA-N	152.45	Pred	-10.77	Pred	N		3	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-86.725	-86.262	-62.213	-36.294	-9.367	18.167	46.059	75.247	109.427	143.545	177.565	211.474	245.264	278.929
C(C)(C)(C)(CF)	2925	90.1414	C5H11F	1-fluoro-2,2-dimethylpropane	17	6	InChI=1S/C5H11F/c1-5(2,3)4-6/h4H2,1-3H3	InChIKey=CZJHAXLHYWLWBS-UHFFFAOYSA-N	22.23	Pred	-112.36	Pred	N		5	11	0	0	0	0	1	0	0	0	0	0	0	0	0	-202.423	-201.419	-149.782	-96.257	-41.577	13.791	69.519	125.405	181.319	237.161	292.859	348.395	403.74	458.876
C(C)(CF)(CC)	2926	90.1414	C5H11F	1-fluoro-2-methylbutane	17	6	InChI=1S/C5H11F/c1-3-5(2)4-6/h5H,3-4H2,1-2H3	InChIKey=HQNOCESAXBXZAY-UHFFFAOYSA-N	32.78	Pred	-117.99	Pred	N		5	11	0	0	0	0	1	0	0	0	0	0	0	0	0	-202.369	-201.42	-152.62	-101.783	-49.688	3.154	56.409	109.863	163.361	216.806	270.127	323.285	376.266	429.05
C(C)(C)(CCF)	2927	90.1414	C5H11F	1-fluoro-3-methylbutane	17	6	InChI=1S/C5H11F/c1-5(2)3-4-6/h5H,3-4H2,1-2H3	InChIKey=TVHQEXCGMKZBME-UHFFFAOYSA-N	32.78	Pred	-117.99	Pred	N		5	11	0	0	0	0	1	0	0	0	0	0	0	0	0	-205.869	-204.92	-156.129	-105.304	-53.228	-0.404	52.829	106.257	159.732	213.152	266.452	319.586	372.541	425.297
C(C)(CCCF)	2928	90.1414	C5H11F	1-fluoropentane	17	6	InChI=1S/C5H11F/c1-2-3-4-5-6/h2-5H2,1H3	InChIKey=OEPRBXUJOQLYID-UHFFFAOYSA-N	62.8	Exp	-120	Exp	N		5	11	0	0	0	0	1	0	0	0	0	0	0	0	0	-207.756	-206.831	-159.088	-109.229	-58.064	-6.111	46.279	98.882	151.548	204.165	256.672	309.027	361.201	413.178
C(F)(C)(C)(CC)	2929	90.1414	C5H11F	2-fluoro-2-methylbutane	17	6	InChI=1S/C5H11F/c1-4-5(2,3)6/h4H2,1-3H3	InChIKey=HLLCNVLEVVFTJB-UHFFFAOYSA-N	22.23	Pred	-112.36	Pred	N		5	11	0	0	0	0	1	0	0	0	0	0	0	0	0	-237.423	-236.415	-184.765	-131.199	-76.471	-21.059	34.725	90.673	146.646	202.545	258.312	313.911	369.322	424.524
C(C)(C)(C(F)C)	2930	90.1414	C5H11F	2-fluoro-3-methylbutane	17	6	InChI=1S/C5H11F/c1-4(2)5(3)6/h4-5H,1-3H3	InChIKey=JXCNTLHKVMUETO-UHFFFAOYSA-N	16.68	Pred	-130.19	Pred	N		5	11	0	0	0	0	1	0	0	0	0	0	0	0	0	-223.529	-222.561	-172.859	-121.192	-68.324	-14.743	39.229	93.378	147.558	201.678	255.67	309.492	363.131	416.567
C(C)(CC(F)C)	2931	90.1414	C5H11F	2-fluoropentane	17	6	InChI=1S/C5H11F/c1-3-4-5(2)6/h5H,3-4H2,1-2H3	InChIKey=YHRLGIPTCSGMRF-UHFFFAOYSA-N	32.78	Pred	-117.99	Pred	N		5	11	0	0	0	0	1	0	0	0	0	0	0	0	0	-226.769	-225.82	-177.028	-126.2	-74.128	-21.306	31.921	85.345	138.815	192.23	245.521	298.656	351.607	404.361
C(C)(C(F)CC)	2932	90.1414	C5H11F	3-fluoropentane	17	6	InChI=1S/C5H11F/c1-3-5(6)4-2/h5H,3-4H2,1-2H3	InChIKey=FBWYFZYJEAMPHJ-UHFFFAOYSA-N	32.78	Pred	-117.99	Pred	N		5	11	0	0	0	0	1	0	0	0	0	0	0	0	0	-224.969	-224.02	-175.224	-124.394	-72.309	-19.482	33.757	87.19	140.669	194.09	247.395	300.533	353.498	406.262
C1CNNS1	2933	90.144	C2H6N2S	1,2,3-thiadiazolidine	11	5	InChI=1S/C2H6N2S/c1-2-5-4-3-1/h3-4H,1-2H2	InChIKey=RLTPJVKHGBFGQA-UHFFFAOYSA-N	177.85	Pred	28.09	Pred	N		2	6	0	0	0	0	0	0	0	2	0	0	1	0	0	225.774	226.407	259.159	294.05	330.102	366.82	403.917	442.303	485.66	528.926	572.052	615.033	657.856	700.513
C1NCNS1	2934	90.144	C2H6N2S	1,2,4-thiadiazolidine	11	5	InChI=1S/C2H6N2S/c1-3-2-5-4-1/h3-4H,1-2H2	InChIKey=YFCCVJQVYQHMOG-UHFFFAOYSA-N	177.85	Pred	28.09	Pred	N		2	6	0	0	0	0	0	0	0	2	0	0	1	0	0	160.047	160.687	193.775	229	265.382	302.422	339.845	378.55	422.228	465.815	509.261	552.558	595.701	638.685
NC(NC)=S	2935	90.144	C2H6N2S	1-methylthiourea	11	5	InChI=1S/C2H6N2S/c1-4-2(3)5/h1H3,(H3,3,4,5)	InChIKey=KQJQICVXLJTWQD-UHFFFAOYSA-N	221.06	Pred	120	Exp	Y	(de Lacy Costello et al. 2014)	2	6	0	0	0	0	0	0	0	2	0	0	1	0	0	107.345	107.902	136.841	167.565	199.251	231.496	264.054	297.868	336.628	375.275	413.779	452.128	490.316	528.337
S=C(CN)N	2936	90.144	C2H6N2S	2-aminoethanethioamide	11	5	InChI=1S/C2H6N2S/c3-1-2(4)5/h1,3H2,(H2,4,5)	InChIKey=HFCQQLLYVUSCRE-UHFFFAOYSA-N	179.15	Pred	14.3	Pred	N		2	6	0	0	0	0	0	0	0	2	0	0	1	0	0	131.448	132.038	162.372	194.581	227.807	261.615	295.759	331.171	371.539	411.801	451.925	491.904	531.721	571.376
[N@H]=C(N)CS	2937	90.144	C2H6N2S	2-mercaptoacetimidamide	11	5	InChI=1S/C2H6N2S/c3-2(4)1-5/h5H,1H2,(H3,3,4)	InChIKey=UFBPLMUNCVFBOH-UHFFFAOYSA-N	188.1	Pred	11.91	Pred	N		2	6	0	0	0	0	0	0	0	2	0	0	1	0	0	127.68	128.255	157.901	189.268	221.518	254.269	287.289	321.52	360.678	399.692	438.552	477.244	515.757	554.101
CSC(N)=N	2939	90.144	C2H6N2S	methyl carbamimidothioate	11	5	InChI=1S/C2H6N2S/c1-5-2(3)4/h1H3,(H3,3,4)	InChIKey=SDDKIZNHOCEXTF-UHFFFAOYSA-N	175.68	Pred	7.25	Pred	N		2	6	0	0	0	0	0	0	0	2	0	0	1	0	0	127.365	127.937	157.322	188.374	220.286	252.682	285.341	319.207	357.995	396.645	435.136	473.462	511.609	549.584
C1C(=S)S1	2941	90.158	C2H2S2	thiirane-2-thione	6	4	InChI=1S/C2H2S2/c3-2-1-4-2/h1H2	InChIKey=OZDVIUBHMMUFSU-UHFFFAOYSA-N	196.31	Pred	10.99	Pred	N		2	2	0	0	0	0	0	0	0	0	0	0	2	0	0	181.875	181.711	174.129	168.462	163.783	159.752	156.188	155.146	164.14	173.132	182.11	191.07	200.019	208.956
F[Si]1(CC1)C	2942	90.1724	C3H7FSi	1-fluoro-1-methylsilirane	12	5	InChI=1S/C3H7FSi/c1-5(4)2-3-5/h2-3H2,1H3	InChIKey=LBCAYCYSCWDPNT-UHFFFAOYSA-N	-11.66	Pred	-77.46	Pred	N		3	7	0	0	0	0	1	0	0	0	0	0	0	0	1	-382.681	-382.155	-355.061	-326.852	-297.988	-268.74	-239.287	-209.742	-180.183	-150.651	-121.191	-91.808	-62.516	-33.328
SCC(C)C	2943	90.184	C4H10S	2-methylpropane-1-thiol	15	5	InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3	InChIKey=BDFAOUQQXJIZDG-UHFFFAOYSA-N	88.5	Exp	-80	Exp	Y	(Wishart et al. 2013)	4	10	0	0	0	0	0	0	0	0	0	0	1	0	0	5.608	6.296	42.023	80.218	119.812	160.252	201.195	243.497	290.817	338.049	385.145	432.076	478.824	525.387
SC(C)(C)C	2944	90.184	C4H10S	2-methylpropane-2-thiol	15	5	InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3	InChIKey=WMXCDAVJEZZYLT-UHFFFAOYSA-N	64	Exp	-0.5	Exp	Y	(Gumbmann and Burr 1964, de Lacy Costello et al. 2014)	4	10	0	0	0	0	0	0	0	0	0	0	1	0	0	0.605	1.343	39.495	79.985	121.797	164.398	207.463	251.872	301.278	350.581	399.737	448.728	497.526	546.133
SCCCC	2945	90.184	C4H10S	butane-1-thiol	15	5	InChI=1S/C4H10S/c1-2-3-4-5/h5H,2-4H2,1H3	InChIKey=WQAQPCDUOCURKW-UHFFFAOYSA-N	98.5	Exp	-115.7	Exp	Y	(The Good Scents Company)	4	10	0	0	0	0	0	0	0	0	0	0	1	0	0	10.626	11.288	45.834	82.94	121.508	160.959	200.937	242.3	288.691	335.007	381.192	427.223	473.074	518.745
SC(CC)C	2946	90.184	C4H10S	butane-2-thiol	15	5	InChI=1S/C4H10S/c1-3-4(2)5/h4-5H,3H2,1-2H3	InChIKey=LOCHFZBWPCLPAN-UHFFFAOYSA-N	84.5	Exp	-165	Exp	Y	(Gu et al. 2013)	4	10	0	0	0	0	0	0	0	0	0	0	1	0	0	4.744	5.423	40.749	78.546	117.749	157.804	198.361	240.292	287.232	334.096	380.819	427.382	473.76	519.948
CCSCC	2947	90.184	C4H10S	diethylsulfane	15	5	InChI=1S/C4H10S/c1-3-5-4-2/h3-4H2,1-2H3	InChIKey=LJSQFQKUNVCTIA-UHFFFAOYSA-N	92.1	Exp	-103.9	Exp	Y	(Bailey et al. 1961, Irwin et al. 2012)	4	10	0	0	0	0	0	0	0	0	0	0	1	0	0	17.521	18.198	53.402	91.094	130.208	170.187	210.677	252.54	299.423	346.231	392.903	439.417	485.75	531.9
CSC(C)C	2948	90.184	C4H10S	isopropyl(methyl)sulfane	15	5	InChI=1S/C4H10S/c1-4(2)5-3/h4H,1-3H3	InChIKey=ROSSIHMZZJOVOU-UHFFFAOYSA-N	84.8	Exp	-101.5	Exp	Y	(Wishart et al. 2013)	4	10	0	0	0	0	0	0	0	0	0	0	1	0	0	12.194	12.879	48.492	86.518	125.908	166.128	206.832	248.891	295.954	342.935	389.779	436.45	482.94	529.236
CSCCC	2949	90.184	C4H10S	methyl(propyl)sulfane	15	5	InChI=1S/C4H10S/c1-3-4-5-2/h3-4H2,1-2H3	InChIKey=ZOASGOXWEHUTKZ-UHFFFAOYSA-N	92.92	Pred	-81.66	Pred	Y	(de Lacy Costello et al. 2014)	4	10	0	0	0	0	0	0	0	0	0	0	1	0	0	17.647	18.317	53.149	90.455	129.171	168.737	208.805	250.248	296.699	343.072	389.312	435.386	481.281	526.985
C[Si](C)(O)C	2950	90.197	C3H10OSi	trimethylsilanol	15	5	InChI=1S/C3H10OSi/c1-5(2,3)4/h4H,1-3H3	InChIKey=AAPLIUHOKVUFCC-UHFFFAOYSA-N	97	Exp	-70.36	Pred	N		3	10	0	0	0	0	0	0	0	0	1	0	0	0	1	-376.143	-375.315	-332.898	-289.219	-244.826	-200.059	-155.131	-110.181	-65.306	-20.564	24.016	68.404	112.593	156.581
OC(C#C)Cl	2951	90.506	C3H3ClO	1-chloroprop-2-yn-1-ol	8	5	InChI=1S/C3H3ClO/c1-2-3(4)5/h1,3,5H	InChIKey=MXTQHHSJGDPIMX-UHFFFAOYSA-N	126.87	Pred	-33.23	Pred	N		3	3	0	0	0	1	0	0	0	0	1	0	0	0	0	30.882	31.115	42.977	55.161	67.542	80.035	92.605	105.197	117.801	130.399	142.97	155.516	168.024	180.495
ClCC1=CO1	2952	90.506	C3H3ClO	2-(chloromethyl)oxirene	8	5	InChI=1S/C3H3ClO/c4-1-3-2-5-3/h2H,1H2	InChIKey=UQKAJOJWSIHVAV-UHFFFAOYSA-N	107.03	Pred	-54.4	Pred	N		3	3	0	0	0	1	0	0	0	0	1	0	0	0	0	175.425	175.632	186.456	197.664	209.094	220.661	232.304	243.97	255.653	267.312	278.951	290.551	302.11	313.632
ClC(O1)=C1C	2953	90.506	C3H3ClO	2-chloro-3-methyloxirene	8	5	InChI=1S/C3H3ClO/c1-2-3(4)5-2/h1H3	InChIKey=BEFWKRMPVGUNOB-UHFFFAOYSA-N	76.26	Pred	-57.13	Pred	N		3	3	0	0	0	1	0	0	0	0	1	0	0	0	0	132.301	132.503	142.963	153.73	164.691	175.762	186.884	198.023	209.162	220.274	231.354	242.391	253.379	264.324
O=CC(Cl)=C	2954	90.506	C3H3ClO	2-chloroacrylaldehyde	8	5	InChI=1S/C3H3ClO/c1-3(4)2-5/h2H,1H2	InChIKey=ZWHANXMMZRUTAY-UHFFFAOYSA-N	40	Exp	-77.67	Pred	N		3	3	0	0	0	1	0	0	0	0	1	0	0	0	0	-61.363	-61.123	-48.865	-36.162	-23.17	-10.004	3.271	16.605	29.959	43.319	56.658	69.977	83.259	96.508
O=CC=CCl	2955	90.506	C3H3ClO	3-chloroacrylaldehyde	8	5	InChI=1S/C3H3ClO/c4-2-1-3-5/h1-3H	InChIKey=ZSOPPQGHWJVKJB-UHFFFAOYSA-N	104.39	Pred	-67.73	Pred	N		3	3	0	0	0	1	0	0	0	0	1	0	0	0	0	-54.352	-54.116	-41.905	-29.202	-16.187	-2.969	10.371	23.785	37.228	50.686	64.124	77.545	90.938	104.302
OC(C#CCl)	2956	90.506	C3H3ClO	3-chloroprop-2-yn-1-ol	8	5	InChI=1S/C3H3ClO/c4-2-1-3-5/h5H,3H2	InChIKey=QYMBPCIIMCLAIJ-UHFFFAOYSA-N	141.99	Pred	8.25	Pred	N		3	3	0	0	0	1	0	0	0	0	1	0	0	0	0	87.632	87.833	98.244	109.001	119.984	131.114	142.339	153.609	164.912	176.209	187.495	198.756	209.984	221.183
ClCC1CC1	2957	90.55	C4H7Cl	(chloromethyl)cyclopropane	12	5	InChI=1S/C4H7Cl/c5-3-4-1-2-4/h4H,1-3H2	InChIKey=ZVTQWXCKQTUVPY-UHFFFAOYSA-N	88	Exp	-90.9	Exp	N		4	7	0	0	0	1	0	0	0	0	0	0	0	0	0	84.501	85.047	113.221	142.732	173.058	203.882	234.979	266.224	297.521	328.814	360.055	391.212	422.287	453.258
ClC1(CC1)C	2958	90.55	C4H7Cl	1-chloro-1-methylcyclopropane	12	5	InChI=1S/C4H7Cl/c1-4(5)2-3-4/h2-3H2,1H3	InChIKey=VABRYYYQHIQWTA-UHFFFAOYSA-N	51.98	Pred	-74.94	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	0	0	0	76.178	76.74	105.618	135.695	166.495	197.726	229.192	260.772	292.385	323.973	355.496	386.928	418.271	449.498
CC1CC1Cl	2959	90.55	C4H7Cl	1-chloro-2-methylcyclopropane	12	5	InChI=1S/C4H7Cl/c1-3-2-4(3)5/h3-4H,2H2,1H3	InChIKey=KQYTYGONQSPCFT-UHFFFAOYSA-N	71.86	Pred	-83.2	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	0	0	0	85.417	85.969	114.346	143.987	174.405	205.288	236.427	267.713	299.037	330.35	361.604	392.78	423.863	454.842
ClC=C(C)C	2960	90.55	C4H7Cl	1-chloro-2-methylprop-1-ene	12	5	InChI=1S/C4H7Cl/c1-4(2)3-5/h3H,1-2H3	InChIKey=KWISWUFGPUHDRY-UHFFFAOYSA-N	68	Exp	-103.1	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	0	0	0	41.953	42.464	68.818	96.32	124.535	153.193	182.098	211.14	240.222	269.283	298.29	327.218	356.055	384.786
CCC=CCl	2961	90.55	C4H7Cl	1-chlorobut-1-ene	12	5	InChI=1S/C4H7Cl/c1-2-3-4-5/h3-4H,2H2,1H3	InChIKey=DUDKKPVINWLFBI-UHFFFAOYSA-N	66.69	Pred	-94.1	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	0	0	0	50.503	51.003	76.982	104.168	132.116	160.533	189.22	218.049	246.935	275.812	304.639	333.394	362.057	390.616
CC=CCCl	2962	90.55	C4H7Cl	1-chlorobut-2-ene	12	5	InChI=1S/C4H7Cl/c1-2-3-4-5/h2-3H,4H2,1H3	InChIKey=YTKRILODNOEEPX-UHFFFAOYSA-N	85	Exp	-85.59	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	0	0	0	38.023	38.527	64.503	91.688	119.626	148.034	176.71	205.528	234.396	263.257	292.069	320.805	349.45	377.998
CCC(Cl)=C	2963	90.55	C4H7Cl	2-chlorobut-1-ene	12	5	InChI=1S/C4H7Cl/c1-3-4(2)5/h2-3H2,1H3	InChIKey=HSEFPJMMKNHABB-UHFFFAOYSA-N	58.5	Exp	-104.31	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	0	0	0	47.918	48.429	74.606	101.956	130.036	158.57	187.355	216.274	245.24	274.194	303.088	331.911	360.641	389.261
CC=C(C)Cl	2964	90.55	C4H7Cl	2-chlorobut-2-ene	12	5	InChI=1S/C4H7Cl/c1-3-4(2)5/h3H,1-2H3	InChIKey=DSDHFHLZEFQSFM-UHFFFAOYSA-N	64.5	Exp	-19	Exp	N		4	7	0	0	0	1	0	0	0	0	0	0	0	0	0	41.953	42.466	68.802	96.276	124.458	153.08	181.959	210.962	240.009	269.044	298.022	326.925	355.731	384.435
C=C(CCl)C	2965	90.55	C4H7Cl	3-chloro-2-methylprop-1-ene	12	5	InChI=1S/C4H7Cl/c1-4(2)3-5/h1,3H2,2H3	InChIKey=OHXAOPZTJOUYKM-UHFFFAOYSA-N	71.5	Exp	-95.6	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	0	0	0	49.573	50.08	76.26	103.613	131.686	160.202	188.974	217.876	246.812	275.742	304.609	333.396	362.091	390.682
CC(C=C)Cl	2966	90.55	C4H7Cl	3-chlorobut-1-ene	12	5	InChI=1S/C4H7Cl/c1-3-4(2)5/h3-4H,1H2,2H3	InChIKey=VZGLVCFVUREVDP-UHFFFAOYSA-N	64.5	Exp	-102.56	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	0	0	0	43.615	44.132	70.845	98.734	127.349	156.421	185.749	215.212	244.717	274.214	303.654	333.017	362.293	391.46
ClCCC=C	2967	90.55	C4H7Cl	4-chlorobut-1-ene	12	5	InChI=1S/C4H7Cl/c1-2-3-4-5/h2H,1,3-4H2	InChIKey=WKEVRZCQFQDCIR-UHFFFAOYSA-N	75	Exp	-86.66	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	0	0	0	58.123	58.624	84.438	111.501	139.342	167.656	196.254	224.998	253.792	282.584	311.325	339.993	368.576	397.056
ClC1CCC1	2968	90.55	C4H7Cl	chlorocyclobutane	12	5	InChI=1S/C4H7Cl/c5-4-2-1-3-4/h4H,1-3H2	InChIKey=STJYMUBZVMSMBP-UHFFFAOYSA-N	81.35	Pred	-80.07	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	0	0	0	48.544	49.115	78.631	109.567	141.362	173.676	206.285	239.046	271.874	304.694	337.46	370.159	402.763	435.27
[O-][N+](=O)C(=O)O	2970	91.022	CHNO4	nitroformic acid	7	6	InChI=1S/CHNO4/c3-1(4)2(5)6/h(H,3,4)	InChIKey=LJDZFAPLPVPTBD-UHFFFAOYSA-N	203.81	Pred	37.03	Pred	N		1	1	0	0	0	0	0	0	0	1	4	0	0	0	0	-302.503	-301.986	-275.977	-249.811	-223.643	-197.541	-171.533	-145.647	-119.879	-94.235	-68.713	-43.31	-18.02	7.159
NC(=O)CP	2972	91.0498	C2H6NOP	2-phosphaneylacetamide	11	5	InChI=1S/C2H6NOP/c3-2(4)1-5/h1,5H2,(H2,3,4)	InChIKey=RAOPWWVFSUNYCH-UHFFFAOYSA-N	227.48	Pred	40.78	Pred	N		2	6	0	0	0	0	0	0	0	1	1	1	0	0	0	-131.751	-131.127	-98.938	-65.533	-31.454	3.009	37.665	72.389	107.103	141.755	177.396	217.061	256.834	296.274
O=PNCC	2973	91.0498	C2H6NOP	N-ethyloxophosphanyl amide	11	5	InChI=1S/C2H6NOP/c1-2-3-5-4/h2H2,1H3,(H,3,4)	InChIKey=VAZARAZIOXUSGV-UHFFFAOYSA-N	128.87	Pred	-40.12	Pred	N		2	6	0	0	0	0	0	0	0	1	1	1	0	0	0	-244.365	-243.767	-212.932	-181.096	-148.849	-116.533	-84.352	-52.434	-20.847	10.356	42.237	77.837	113.26	148.07
NC(F)(F)(C#C)	2974	91.0608	C3H3F2N	1,1-difluoroprop-2-yn-1-amine	9	6	InChI=1S/C3H3F2N/c1-2-3(4,5)6/h1H,6H2	InChIKey=FQILJOVJFNRJJB-UHFFFAOYSA-N	51.16	Pred	-49.77	Pred	N		3	3	0	0	0	0	2	0	0	1	0	0	0	0	0	-124.384	-123.989	-103.989	-83.607	-62.995	-42.268	-21.483	-0.687	20.094	40.836	61.526	82.161	102.728	123.238
NC(F)(C#CF)	2975	91.0608	C3H3F2N	1,3-difluoroprop-2-yn-1-amine	9	6	InChI=1S/C3H3F2N/c4-2-1-3(5)6/h3H,6H2	InChIKey=MJSMCDDWCTVGCB-UHFFFAOYSA-N	70.75	Pred	-23.2	Pred	N		3	3	0	0	0	0	2	0	0	1	0	0	0	0	0	-42.501	-42.121	-22.742	-2.907	17.213	37.502	57.883	78.301	98.73	119.139	139.504	159.828	180.094	200.303
FC(F)C1=CN1	2976	91.0608	C3H3F2N	2-(difluoromethyl)-1H-azirine	9	6	InChI=1S/C3H3F2N/c4-3(5)2-1-6-2/h1,3,6H	InChIKey=KABDRYNSHQQNJP-UHFFFAOYSA-N	64.25	Pred	-49.53	Pred	N		3	3	0	0	0	0	2	0	0	1	0	0	0	0	0	18.985	19.381	39.583	60.382	81.524	102.863	124.299	145.769	167.235	188.671	210.056	231.383	252.647	273.844
FC(N1)=C1CF	2977	91.0608	C3H3F2N	2-fluoro-3-(fluoromethyl)-1H-azirine	9	6	InChI=1S/C3H3F2N/c4-1-2-3(5)6-2/h6H,1H2	InChIKey=CLVDYQVLDIOTRP-UHFFFAOYSA-N	77.23	Pred	-31.98	Pred	N		3	3	0	0	0	0	2	0	0	1	0	0	0	0	0	78.928	79.288	97.79	116.865	136.286	155.903	175.631	195.396	215.172	234.916	254.618	274.259	293.846	313.37
O=N(=O)C(C)O	2978	91.066	C2H5NO3	1-nitroethan-1-ol	11	6	InChI=1S/C2H5NO3/c1-2(4)3(5)6/h2,4H,1H3	InChIKey=VUZPGEIXNYGDJN-UHFFFAOYSA-N	156.33	Pred	3.09	Pred	N		2	5	0	0	0	0	0	0	0	1	3	0	0	0	0	-210.107	-209.297	-168.217	-126.264	-83.861	-41.257	1.395	43.994	86.497	128.852	171.044	213.07	254.911	296.574
NOCC(O)=O	2979	91.066	C2H5NO3	2-(aminooxy)acetic acid	11	6	InChI=1S/C2H5NO3/c3-6-1-2(4)5/h1,3H2,(H,4,5)	InChIKey=NQRKYASMKDDGHT-UHFFFAOYSA-N	201.66	Pred	29.37	Pred	N		2	5	0	0	0	0	0	0	0	1	3	0	0	0	0	-340.387	-339.595	-299.538	-258.629	-217.273	-175.708	-134.096	-92.524	-51.05	-9.712	31.463	72.474	113.314	153.969
OCCON=O	2981	91.066	C2H5NO3	2-hydroxyethyl nitrite	11	6	InChI=1S/C2H5NO3/c4-1-2-6-3-5/h4H,1-2H2	InChIKey=UGXHCASBUYZZDN-UHFFFAOYSA-N	123.41	Pred	-4.02	Pred	N		2	5	0	0	0	0	0	0	0	1	3	0	0	0	0	-204.904	-204.149	-165.763	-126.548	-86.906	-47.075	-7.204	32.613	72.324	111.884	151.282	190.507	229.554	268.417
O=[N+](CCO)[O-]	2982	91.066	C2H5NO3	2-nitroethan-1-ol	11	6	InChI=1S/C2H5NO3/c4-2-1-3(5)6/h4H,1-2H2	InChIKey=KIPMDPDAFINLIV-UHFFFAOYSA-N	194	Exp	-80	Exp	Y	(Gu et al. 2013)	2	5	0	0	0	0	0	0	0	1	3	0	0	0	0	-185.796	-185.013	-145.098	-104.237	-62.873	-21.279	20.389	62.025	103.571	144.98	186.238	227.325	268.234	308.973
OC(=O)OCN	2983	91.066	C2H5NO3	aminomethyl hydrogen carbonate	11	6	InChI=1S/C2H5NO3/c3-1-6-2(4)5/h1,3H2,(H,4,5)	InChIKey=GNYRUUBOSDAIJT-UHFFFAOYSA-N	243.41	Pred	55.5	Pred	N		2	5	0	0	0	0	0	0	0	1	3	0	0	0	0	-490.173	-489.395	-450.04	-409.843	-369.21	-328.383	-287.503	-246.671	-205.938	-165.343	-124.91	-84.646	-44.549	-4.63
O=[N+]([O-])OCC	2984	91.066	C2H5NO3	ethyl nitrate	11	6	InChI=1S/C2H5NO3/c1-2-6-3(4)5/h2H2,1H3	InChIKey=IDNUEBSJWINEMI-UHFFFAOYSA-N	87.2	Exp	-94.6	Exp	N		2	5	0	0	0	0	0	0	0	1	3	0	0	0	0	-37.386	-36.603	3.316	44.196	85.582	127.209	168.913	210.592	252.176	293.633	334.929	376.064	417.026	457.804
C(C(=O)O)NO	2985	91.066	C2H5NO3	hydroxyglycine	11	6	InChI=1S/C2H5NO3/c4-2(5)1-3-6/h3,6H,1H2,(H,4,5)	InChIKey=NPWGWQRXHVJJRD-UHFFFAOYSA-N	251.21	Pred	53.07	Pred	Y	(DNP 2017)	2	5	0	0	0	0	0	0	0	1	3	0	0	0	0	-364.423	-363.641	-323.764	-283.037	-241.875	-200.513	-159.098	-117.735	-76.463	-35.339	5.628	46.43	87.049	127.497
O=C(OC)NO	2986	91.066	C2H5NO3	methyl hydroxycarbamate	11	6	InChI=1S/C2H5NO3/c1-6-2(4)3-5/h5H,1H3,(H,3,4)	InChIKey=MTIIEXDARCCRDH-UHFFFAOYSA-N	177.42	Pred	-7.56	Pred	N		2	5	0	0	0	0	0	0	0	1	3	0	0	0	0	-341.855	-341.066	-301.131	-260.383	-219.208	-177.841	-136.428	-95.066	-53.806	-12.681	28.273	69.065	109.682	150.119
COC(=O)ON	2987	91.066	C2H5NO3	O-(methoxycarbonyl)hydroxylamine	11	6	InChI=1S/C2H5NO3/c1-5-2(4)6-3/h3H2,1H3	InChIKey=PXLPLLZBXDPUBW-UHFFFAOYSA-N	136.34	Pred	-72.86	Pred	N		2	5	0	0	0	0	0	0	0	1	3	0	0	0	0	-307.041	-306.266	-267.027	-226.952	-186.438	-145.72	-104.944	-64.212	-23.576	16.925	57.268	97.434	137.44	177.263
ON=C(N)NO	2988	91.07	CH5N3O2	1,2-dihydroxyguanidine	11	6	InChI=1S/CH5N3O2/c2-1(3-5)4-6/h5-6H,(H3,2,3,4)	InChIKey=CGCNACTXBAFLSB-UHFFFAOYSA-N	271.5	Pred	56.9	Pred	N		1	5	0	0	0	0	0	0	0	3	2	0	0	0	0	79.812	80.751	128.284	176.595	225.267	274.055	322.818	371.46	419.937	468.209	516.267	564.096	611.702	659.077
NC(=O)NNO	2989	91.07	CH5N3O2	2-hydroxyhydrazine-1-carboxamide	11	6	InChI=1S/CH5N3O2/c2-1(5)3-4-6/h4,6H,(H3,2,3,5)	InChIKey=APXGHAWHVMPQBB-UHFFFAOYSA-N	276.35	Pred	79.89	Pred	N		1	5	0	0	0	0	0	0	0	3	2	0	0	0	0	-79.79	-78.838	-30.621	18.478	68.001	117.69	167.383	216.977	266.419	315.676	364.719	413.546	462.158	510.546
NNC(NO)=O	2990	91.07	CH5N3O2	N-hydroxyhydrazinecarboxamide	11	6	InChI=1S/CH5N3O2/c2-3-1(5)4-6/h6H,2H2,(H2,3,4,5)	InChIKey=CNRHKPRBIKMGPQ-UHFFFAOYSA-N	283.82	Pred	85.46	Pred	N		1	5	0	0	0	0	0	0	0	3	2	0	0	0	0	-3.003	-2.062	45.821	94.612	143.85	193.271	242.706	292.054	341.258	390.277	439.087	487.689	536.067	584.227
N#CS(O)=O	2997	91.084	CHNO2S	sulfurocyanidous acid	6	5	InChI=1S/CHNO2S/c2-1-5(3)4/h(H,3,4)	InChIKey=DMZUQBCMOIBGFD-UHFFFAOYSA-N	275.01	Pred	50.3	Pred	N		1	1	0	0	0	0	0	0	0	1	2	0	1	0	0	-123.583	-123.384	-113.29	-102.495	-91.426	-80.224	-68.943	-56.542	-39.24	-22.036	-4.94	12.065	28.994	45.841
FCON1CC1	2998	91.0854	C3H6FNO	1-(fluoromethoxy)aziridine	12	6	InChI=1S/C3H6FNO/c4-3-6-5-1-2-5/h1-3H2	InChIKey=CNSBJXXZZDPSJZ-UHFFFAOYSA-N	65.63	Pred	-53.89	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-51.036	-50.31	-13.138	25.267	64.357	103.812	143.436	183.095	222.714	262.243	301.644	340.901	380.007	418.962
FCN1CCO1	2999	91.0854	C3H6FNO	2-(fluoromethyl)-1,2-oxazetidine	12	6	InChI=1S/C3H6FNO/c4-3-5-1-2-6-5/h1-3H2	InChIKey=PWBRNXKDVIQAIH-UHFFFAOYSA-N	73.75	Pred	-51.11	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-53.143	-52.369	-12.739	28.226	69.952	112.092	154.421	196.809	239.178	281.457	323.621	365.649	407.531	449.251
FC1N(OC)C1	3000	91.0854	C3H6FNO	2-fluoro-1-methoxyaziridine	12	6	InChI=1S/C3H6FNO/c1-6-5-2-3(5)4/h3H,2H2,1H3	InChIKey=HHDZVQZSIGISNT-UHFFFAOYSA-N	58.26	Pred	-58.16	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-24.79	-24.051	13.781	52.754	92.362	132.304	172.394	212.506	252.563	292.529	332.363	372.046	411.579	450.948
FC1N(O)CC1	3001	91.0854	C3H6FNO	2-fluoroazetidin-1-ol	12	6	InChI=1S/C3H6FNO/c4-3-1-2-5(3)6/h3,6H,1-2H2	InChIKey=BJDSGUOGIOLTJD-UHFFFAOYSA-N	205.42	Pred	7.34	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-115.552	-114.779	-75.291	-34.583	6.815	48.576	90.509	132.473	174.405	216.249	257.966	299.543	340.973	382.241
FCC(NC)=O	3002	91.0854	C3H6FNO	2-fluoro-N-methylacetamide	12	6	InChI=1S/C3H6FNO/c1-5-3(6)2-4/h2H2,1H3,(H,5,6)	InChIKey=IPEFMOGGPRUBRR-UHFFFAOYSA-N	193.58	Pred	21.16	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-307.658	-306.947	-270.778	-233.511	-195.599	-157.33	-118.884	-80.394	-41.93	-3.552	34.712	72.839	110.826	148.656
FC(C(N)=O)C	3003	91.0854	C3H6FNO	2-fluoropropanamide	12	6	InChI=1S/C3H6FNO/c1-2(4)3(5)6/h2H,1H3,(H2,5,6)	InChIKey=DFEYCTOVBPSNBP-UHFFFAOYSA-N	187.66	Pred	20.97	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-347.52	-346.789	-309.518	-271.205	-232.289	-193.049	-153.658	-114.227	-74.841	-35.536	3.643	42.685	81.585	120.327
CN1C(F)CO1	3004	91.0854	C3H6FNO	3-fluoro-2-methyl-1,2-oxazetidine	12	6	InChI=1S/C3H6FNO/c1-5-3(4)2-6-5/h3H,2H2,1H3	InChIKey=FEVKYVCXONJISX-UHFFFAOYSA-N	66.46	Pred	-55.36	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-65.337	-64.569	-25.31	15.192	56.394	97.968	139.71	181.493	223.235	264.889	306.415	347.802	389.031	430.105
FC1CN(O)C1	3005	91.0854	C3H6FNO	3-fluoroazetidin-1-ol	12	6	InChI=1S/C3H6FNO/c4-3-1-5(6)2-3/h3,6H,1-2H2	InChIKey=VJUAOMRWBPMYCJ-UHFFFAOYSA-N	205.42	Pred	7.34	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-110.486	-109.709	-70.031	-29.122	12.474	54.438	96.571	138.737	180.872	222.918	264.837	306.621	348.246	389.72
FC1NOCC1	3006	91.0854	C3H6FNO	3-fluoroisoxazolidine	12	6	InChI=1S/C3H6FNO/c4-3-1-2-6-5-3/h3,5H,1-2H2	InChIKey=QOZUXVZKNQKWHP-UHFFFAOYSA-N	104.18	Pred	-29.67	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-163.745	-162.959	-122.708	-81.048	-38.579	4.333	47.462	90.67	133.87	176.993	220.013	262.895	305.644	348.239
FCCC(N)=O	3007	91.0854	C3H6FNO	3-fluoropropanamide	12	6	InChI=1S/C3H6FNO/c4-2-1-3(5)6/h1-2H2,(H2,5,6)	InChIKey=AMYVOPOCFVVUEM-UHFFFAOYSA-N	199.83	Pred	23.79	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-339.362	-338.622	-300.687	-261.608	-221.862	-181.749	-141.454	-101.105	-60.777	-20.53	19.601	59.604	99.471	139.18
CN1CC(F)O1	3008	91.0854	C3H6FNO	4-fluoro-2-methyl-1,2-oxazetidine	12	6	InChI=1S/C3H6FNO/c1-5-2-3(4)6-5/h3H,2H2,1H3	InChIKey=QWGDBGNEAJIBNS-UHFFFAOYSA-N	66.46	Pred	-55.36	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-77.546	-76.778	-37.582	2.863	44.011	85.531	127.229	168.964	210.665	252.276	293.752	335.097	376.288	417.322
FC1CNOC1	3009	91.0854	C3H6FNO	4-fluoroisoxazolidine	12	6	InChI=1S/C3H6FNO/c4-3-1-5-6-2-3/h3,5H,1-2H2	InChIKey=OTKNMWIPBDYKHK-UHFFFAOYSA-N	104.18	Pred	-29.67	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-144.621	-143.839	-103.746	-62.24	-19.921	22.855	65.854	108.931	152.003	195.004	237.895	280.665	323.29	365.765
FC1ONCC1	3010	91.0854	C3H6FNO	5-fluoroisoxazolidine	12	6	InChI=1S/C3H6FNO/c4-3-1-2-5-6-3/h3,5H,1-2H2	InChIKey=FBTWPIPJDBNTCO-UHFFFAOYSA-N	104.18	Pred	-29.67	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-181.696	-180.908	-140.602	-98.867	-56.315	-13.308	29.919	73.227	116.529	159.763	202.885	245.879	288.734	331.442
FC(C=C)NO	3011	91.0854	C3H6FNO	N-(1-fluoroallyl)hydroxylamine	12	6	InChI=1S/C3H6FNO/c1-2-3(4)5-6/h2-3,5-6H,1H2	InChIKey=WPMRYWUTOCDLNO-UHFFFAOYSA-N	137.52	Pred	-42.82	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-131.188	-130.476	-94.311	-57.055	-19.174	19.053	57.442	95.87	134.266	172.58	210.774	248.839	286.752	324.519
CN(O)C(F)=C	3012	91.0854	C3H6FNO	N-(1-fluorovinyl)-N-methylhydroxylamine	12	6	InChI=1S/C3H6FNO/c1-3(4)5(2)6/h6H,1H2,2H3	InChIKey=UHDWQIDXITVREJ-UHFFFAOYSA-N	195.12	Pred	-12.5	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-125.152	-124.421	-87.105	-48.824	-9.989	29.129	68.37	107.628	146.83	185.934	224.905	263.729	302.407	340.918
FC(NOC)=C	3013	91.0854	C3H6FNO	N-(1-fluorovinyl)-O-methylhydroxylamine	12	6	InChI=1S/C3H6FNO/c1-3(4)5-6-2/h5H,1H2,2H3	InChIKey=GPJYIVDEOCIURZ-UHFFFAOYSA-N	62.92	Pred	-83.38	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-107.357	-106.629	-69.545	-31.428	7.279	46.295	85.453	124.629	163.762	202.799	241.703	280.473	319.09	357.549
FC(CNO)=C	3014	91.0854	C3H6FNO	N-(2-fluoroallyl)hydroxylamine	12	6	InChI=1S/C3H6FNO/c1-3(4)2-5-6/h5-6H,1-2H2	InChIKey=QOAQBPRMVIAURE-UHFFFAOYSA-N	144.92	Pred	-40.14	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-138.316	-137.591	-100.503	-62.336	-23.55	15.577	54.864	94.185	133.473	172.678	211.762	250.714	289.523	328.17
FC=CN(O)C	3015	91.0854	C3H6FNO	N-(2-fluorovinyl)-N-methylhydroxylamine	12	6	InChI=1S/C3H6FNO/c1-5(6)3-2-4/h2-3,6H,1H3	InChIKey=SNVJKDVWKSGKQW-UHFFFAOYSA-N	208.13	Pred	-3.38	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-117.497	-116.769	-79.692	-41.597	-2.925	36.06	75.186	114.335	153.436	192.449	231.331	270.079	308.679	347.114
FC=CNOC	3016	91.0854	C3H6FNO	N-(2-fluorovinyl)-O-methylhydroxylamine	12	6	InChI=1S/C3H6FNO/c1-6-5-3-2-4/h2-3,5H,1H3	InChIKey=PLOIFJGNUXVFLI-UHFFFAOYSA-N	79.37	Pred	-73.25	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-88.948	-88.218	-51.041	-12.788	26.099	65.325	104.71	144.139	183.532	222.837	262.026	301.071	339.972	378.72
CC(NCF)=O	3017	91.0854	C3H6FNO	N-(fluoromethyl)acetamide	12	6	InChI=1S/C3H6FNO/c1-3(6)5-2-4/h2H2,1H3,(H,5,6)	InChIKey=MDFXPGSKXOBNPJ-UHFFFAOYSA-N	193.58	Pred	21.16	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-332.706	-332.008	-296.464	-259.836	-222.575	-184.962	-147.187	-109.366	-71.58	-33.883	3.701	41.15	78.453	115.592
FCN(O)C=C	3018	91.0854	C3H6FNO	N-(fluoromethyl)-N-vinylhydroxylamine	12	6	InChI=1S/C3H6FNO/c1-2-5(6)3-4/h2,6H,1,3H2	InChIKey=QSIGNCTUIKHBDF-UHFFFAOYSA-N	200.58	Pred	-3.93	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-99.654	-98.921	-61.445	-22.903	16.243	55.72	95.342	134.992	174.602	214.122	253.517	292.771	331.881	370.83
FCNOC=C	3019	91.0854	C3H6FNO	N-(fluoromethyl)-O-vinylhydroxylamine	12	6	InChI=1S/C3H6FNO/c1-2-6-5-3-4/h2,5H,1,3H2	InChIKey=YKABCVXLXSLSJI-UHFFFAOYSA-N	69.81	Pred	-74.38	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-95.359	-94.632	-57.371	-18.961	20.106	59.535	99.137	138.781	178.398	217.928	257.331	296.609	335.732	374.712
NOC(C=C)F	3020	91.0854	C3H6FNO	O-(1-fluoroallyl)hydroxylamine	12	6	InChI=1S/C3H6FNO/c1-2-3(4)6-5/h2-3H,1,5H2	InChIKey=UMBCOFXPBCOLLN-UHFFFAOYSA-N	74.3	Pred	-65.27	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-120.475	-119.737	-82.195	-43.569	-4.311	35.295	75.059	114.876	154.657	194.358	233.937	273.385	312.691	351.846
CNOC(F)=C	3021	91.0854	C3H6FNO	O-(1-fluorovinyl)-N-methylhydroxylamine	12	6	InChI=1S/C3H6FNO/c1-3(4)6-5-2/h5H,1H2,2H3	InChIKey=XMTKEXUANTYNHQ-UHFFFAOYSA-N	62.92	Pred	-83.38	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-114.347	-113.638	-77.515	-40.338	-2.557	35.552	73.803	112.094	150.339	188.497	226.526	264.417	302.164	339.756
NOCC(F)=C	3022	91.0854	C3H6FNO	O-(2-fluoroallyl)hydroxylamine	12	6	InChI=1S/C3H6FNO/c1-3(4)2-6-5/h1-2,5H2	InChIKey=MQLLKYZUNLTUTO-UHFFFAOYSA-N	82.49	Pred	-62.36	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-114.763	-114.062	-78.174	-41.213	-3.64	34.275	72.35	110.466	148.552	186.548	224.427	262.176	299.776	337.221
CNOC=CF	3023	91.0854	C3H6FNO	O-(2-fluorovinyl)-N-methylhydroxylamine	12	6	InChI=1S/C3H6FNO/c1-5-6-3-2-4/h2-3,5H,1H3	InChIKey=QNTQEMVJZVEADV-UHFFFAOYSA-N	79.37	Pred	-73.25	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-85.828	-85.111	-48.458	-10.711	27.676	66.412	105.317	144.266	183.183	222.017	260.735	299.316	337.746	376.028
NOCC=CF	3024	91.0854	C3H6FNO	O-(3-fluoroallyl)hydroxylamine	12	6	InChI=1S/C3H6FNO/c4-2-1-3-6-5/h1-2H,3,5H2	InChIKey=ORRJRAZXJOWTAM-UHFFFAOYSA-N	98.48	Pred	-52.38	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-97.738	-97.017	-60.331	-22.544	15.903	54.711	93.696	132.74	171.759	210.701	249.529	288.23	326.796	365.201
C=CNOCF	3025	91.0854	C3H6FNO	O-(fluoromethyl)-N-vinylhydroxylamine	12	6	InChI=1S/C3H6FNO/c1-2-5-6-3-4/h2,5H,1,3H2	InChIKey=VYSMPNWHDJYWEG-UHFFFAOYSA-N	69.81	Pred	-74.38	Pred	N		3	6	0	0	0	0	1	0	0	1	1	0	0	0	0	-109.603	-108.869	-71.395	-32.781	6.481	46.105	85.891	125.724	165.518	205.235	244.829	284.284	323.595	362.748
NOCC(C)O	3026	91.11	C3H9NO2	1-(aminooxy)propan-2-ol	15	6	InChI=1S/C3H9NO2/c1-3(5)2-6-4/h3,5H,2,4H2,1H3	InChIKey=NDJYVTLJWDGQGL-UHFFFAOYSA-N	153.96	Pred	-11.02	Pred	N		3	9	0	0	0	0	0	0	0	1	2	0	0	0	0	-143.629	-142.569	-88.485	-32.848	23.667	80.645	137.822	195.03	252.154	309.124	365.895	422.448	478.763	534.834
OCNCCO	3027	91.11	C3H9NO2	2-((hydroxymethyl)amino)ethan-1-ol	15	6	InChI=1S/C3H9NO2/c5-2-1-4-3-6/h4-6H,1-3H2	InChIKey=NWPCFCBFUXXJIE-UHFFFAOYSA-N	212.71	Pred	17.62	Pred	N		3	9	0	0	0	0	0	0	0	1	2	0	0	0	0	-256.885	-255.828	-201.929	-146.433	-90.037	-33.158	23.921	81.03	138.064	194.94	251.624	308.082	364.312	420.286
CONCCO	3028	91.11	C3H9NO2	2-(methoxyamino)ethan-1-ol	15	6	InChI=1S/C3H9NO2/c1-6-4-2-3-5/h4-5H,2-3H2,1H3	InChIKey=XYHVCQMSPLVRPW-UHFFFAOYSA-N	157.1	Pred	-17.9	Pred	N		3	9	0	0	0	0	0	0	0	1	2	0	0	0	0	-117.369	-116.328	-63.19	-8.399	47.322	103.544	159.977	216.451	272.851	329.1	385.152	440.981	496.576	551.925
NC(CO)CO	3029	91.11	C3H9NO2	2-aminopropane-1,3-diol	15	6	InChI=1S/C3H9NO2/c4-3(1-5)2-6/h3,5-6H,1-2,4H2	InChIKey=KJJPLEZQSCZCKE-UHFFFAOYSA-N	216.16	Pred	26.43	Pred	Y	(DNP 2017)	3	9	0	0	0	0	0	0	0	1	2	0	0	0	0	-260.303	-259.228	-204.463	-148.15	-90.967	-33.322	24.522	82.391	140.183	197.819	255.256	312.473	369.453	426.192
OCC(O)CN	3030	91.11	C3H9NO2	3-aminopropane-1,2-diol	15	6	InChI=1S/C3H9NO2/c4-1-3(6)2-5/h3,5-6H,1-2,4H2	InChIKey=KQIGMPWTAHJUMN-UHFFFAOYSA-N	209.91	Pred	24.61	Pred	N		3	9	0	0	0	0	0	0	0	1	2	0	0	0	0	-264.068	-263.006	-209.019	-153.511	-97.143	-40.327	16.676	73.703	130.644	187.427	244.012	300.375	356.501	412.381
NOCCOC	3031	91.11	C3H9NO2	O-(2-methoxyethyl)hydroxylamine	15	6	InChI=1S/C3H9NO2/c1-5-2-3-6-4/h2-4H2,1H3	InChIKey=KVGGSRKAJYWCQS-UHFFFAOYSA-N	113.54	Pred	-34.62	Pred	N		3	9	0	0	0	0	0	0	0	1	2	0	0	0	0	-71.342	-70.238	-13.915	44.151	103.226	162.852	222.731	282.678	342.577	402.344	461.92	521.289	580.432	639.331
S=C(CO)N	3032	91.128	C2H5NOS	2-hydroxyethanethioamide	10	5	InChI=1S/C2H5NOS/c3-2(5)1-4/h4H,1H2,(H2,3,5)	InChIKey=QTNWIBQLURUPJO-UHFFFAOYSA-N	201.39	Pred	23.27	Pred	N		2	5	0	0	0	0	0	0	0	1	1	0	1	0	0	-56.752	-56.265	-31.174	-4.491	23.026	51.026	79.304	108.812	143.274	177.63	211.862	245.962	279.925	313.743
SCC(N)=O	3033	91.128	C2H5NOS	2-mercaptoacetamide	10	5	InChI=1S/C2H5NOS/c3-2(4)1-5/h5H,1H2,(H2,3,4)	InChIKey=GYXHHICIFZSKKZ-UHFFFAOYSA-N	244.47	Pred	183	Exp	N		2	5	0	0	0	0	0	0	0	1	1	0	1	0	0	-110.671	-110.178	-84.653	-57.534	-29.588	-1.164	27.531	57.46	92.332	127.102	161.744	196.245	230.61	264.838
S=CN(O)C	3034	91.128	C2H5NOS	N-hydroxy-N-methylmethanethioamide	10	5	InChI=1S/C2H5NOS/c1-3(4)2-5/h2,4H,1H3	InChIKey=LSLVHNSGLHQBDX-UHFFFAOYSA-N	184.87	Pred	-6.65	Pred	Y	(DNP 2017)	2	5	0	0	0	0	0	0	0	1	1	0	1	0	0	123.362	123.826	147.722	173.221	199.569	226.41	253.536	281.901	315.213	348.428	381.513	414.463	447.277	479.955
NC(F)C(C)(C)	3035	91.1294	C4H10FN	1-fluoro-2-methylpropan-1-amine	16	6	InChI=1S/C4H10FN/c1-3(2)4(5)6/h3-4H,6H2,1-2H3	InChIKey=XLRUMXRTZYRWJQ-UHFFFAOYSA-N	60	Pred	-81.55	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-186.766	-185.746	-133.268	-78.991	-23.646	32.308	88.572	144.954	201.32	257.585	313.689	369.608	425.324	480.819
NC(C)(C)(CF)	3036	91.1294	C4H10FN	1-fluoro-2-methylpropan-2-amine	16	6	InChI=1S/C4H10FN/c1-4(2,6)3-5/h3,6H2,1-2H3	InChIKey=CHODSSFYKUSDHG-UHFFFAOYSA-N	65.24	Pred	-63.81	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-156.304	-155.272	-102.45	-47.898	7.682	63.843	120.293	176.837	233.362	289.778	346.026	402.086	457.936	513.561
NC(F)(CCC)	3037	91.1294	C4H10FN	1-fluorobutan-1-amine	16	6	InChI=1S/C4H10FN/c1-2-3-4(5)6/h4H,2-3,6H2,1H3	InChIKey=LXWVHANKUPRRKD-UHFFFAOYSA-N	75.2	Pred	-69.61	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-185.498	-184.474	-131.86	-77.376	-21.775	34.471	91.041	147.744	204.449	261.057	317.515	373.792	429.86	485.721
NC(CF)(CC)	3038	91.1294	C4H10FN	1-fluorobutan-2-amine	16	6	InChI=1S/C4H10FN/c1-2-4(6)3-5/h4H,2-3,6H2,1H3	InChIKey=AZHRYGRHCHZJDC-UHFFFAOYSA-N	75.2	Pred	-69.61	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-146.79	-145.771	-93.563	-39.492	15.697	71.529	127.695	183.989	240.282	296.493	352.536	408.408	464.076	519.527
CN(C)C(F)(C)	3039	91.1294	C4H10FN	1-fluoro-N,N-dimethylethan-1-amine	16	6	InChI=1S/C4H10FN/c1-4(5)6(2)3/h4H,1-3H3	InChIKey=QTCSDBWLWBOPPS-UHFFFAOYSA-N	32.03	Pred	-107.61	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-127.718	-126.712	-75.096	-21.651	32.895	88.058	143.535	199.124	254.705	310.174	365.481	420.599	475.506	530.187
CNC(F)(CC)	3040	91.1294	C4H10FN	1-fluoro-N-methylpropan-1-amine	16	6	InChI=1S/C4H10FN/c1-3-4(5)6-2/h4,6H,3H2,1-2H3	InChIKey=QUZBIFRLOYALAO-UHFFFAOYSA-N	55.42	Pred	-90.69	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-150.815	-149.821	-98.867	-46.049	7.879	62.448	117.344	172.368	227.386	282.308	337.07	391.648	446.028	500.18
CNC(C)(CF)	3041	91.1294	C4H10FN	1-fluoro-N-methylpropan-2-amine	16	6	InChI=1S/C4H10FN/c1-4(3-5)6-2/h4,6H,3H2,1-2H3	InChIKey=OTVVWCCQPPNQKG-UHFFFAOYSA-N	55.42	Pred	-90.69	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-123.532	-122.512	-70.169	-15.932	39.438	95.463	151.822	208.317	264.808	321.206	377.456	433.52	489.379	545.015
NCC(F)(C)(C)	3042	91.1294	C4H10FN	2-fluoro-2-methylpropan-1-amine	16	6	InChI=1S/C4H10FN/c1-4(2,5)3-6/h3,6H2,1-2H3	InChIKey=YRCWDUIBSJKELW-UHFFFAOYSA-N	65.24	Pred	-63.81	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-179.432	-178.405	-125.679	-71.197	-15.68	40.431	96.839	153.354	209.847	266.237	322.464	378.502	434.323	489.935
NC(C(F)CC)	3043	91.1294	C4H10FN	2-fluorobutan-1-amine	16	6	InChI=1S/C4H10FN/c1-2-4(5)3-6/h4H,2-3,6H2,1H3	InChIKey=OEKBUSOWCWGWMM-UHFFFAOYSA-N	75.2	Pred	-69.61	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-157.326	-156.312	-104.27	-50.347	4.71	60.422	116.47	172.656	228.846	284.945	340.895	396.665	452.234	507.581
NC(F)(C)(CC)	3044	91.1294	C4H10FN	2-fluorobutan-2-amine	16	6	InChI=1S/C4H10FN/c1-3-4(2,5)6/h3,6H2,1-2H3	InChIKey=RECWJMIIAPELKL-UHFFFAOYSA-N	65.24	Pred	-63.81	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-190.234	-189.208	-136.87	-82.806	-27.726	27.929	83.87	139.907	195.916	251.818	307.555	363.1	418.435	473.543
CN(C)C(CF)	3045	91.1294	C4H10FN	2-fluoro-N,N-dimethylethan-1-amine	16	6	InChI=1S/C4H10FN/c1-6(2)4-3-5/h3-4H2,1-2H3	InChIKey=JUJFZZAZRUJOBU-UHFFFAOYSA-N	47.82	Pred	-95.5	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-106.379	-105.361	-53.156	0.956	56.21	112.133	168.387	224.773	281.163	337.453	393.588	449.543	505.288	560.814
CNC(C(F)C)	3046	91.1294	C4H10FN	2-fluoro-N-methylpropan-1-amine	16	6	InChI=1S/C4H10FN/c1-4(5)3-6-2/h4,6H,3H2,1-2H3	InChIKey=DQDVZNUXKBPVFN-UHFFFAOYSA-N	55.42	Pred	-90.69	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-147.016	-146.002	-93.985	-40.069	14.992	70.705	126.756	182.946	239.134	295.235	351.18	406.938	462.499	517.84
CNC(F)(C)(C)	3047	91.1294	C4H10FN	2-fluoro-N-methylpropan-2-amine	16	6	InChI=1S/C4H10FN/c1-4(2,5)6-3/h6H,1-3H3	InChIKey=KJHJBTOMOVNFMQ-UHFFFAOYSA-N	45.18	Pred	-84.97	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-185.065	-184.031	-131.113	-76.447	-20.745	35.541	92.115	148.782	205.43	261.968	318.334	374.507	430.467	486.204
NCC(C)(CF)	3048	91.1294	C4H10FN	3-fluoro-2-methylpropan-1-amine	16	6	InChI=1S/C4H10FN/c1-4(2-5)3-6/h4H,2-3,6H2,1H3	InChIKey=SZZMKINPSFOMSO-UHFFFAOYSA-N	75.2	Pred	-69.61	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-139.434	-138.409	-85.978	-31.661	23.782	79.88	136.315	192.889	249.466	305.954	362.292	418.446	474.404	530.143
NC(CC(F)C)	3049	91.1294	C4H10FN	3-fluorobutan-1-amine	16	6	InChI=1S/C4H10FN/c1-4(5)2-3-6/h4H,2-3,6H2,1H3	InChIKey=LMRNCVNWJNBQNO-UHFFFAOYSA-N	75.2	Pred	-69.61	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-164.72	-163.709	-111.975	-58.365	-3.632	51.757	107.476	163.335	219.191	274.959	330.576	386.019	441.255	496.274
NC(C)(C(F)C)	3050	91.1294	C4H10FN	3-fluorobutan-2-amine	16	6	InChI=1S/C4H10FN/c1-3(5)4(2)6/h3-4H,6H2,1-2H3	InChIKey=YTZXMOOHRBVWFE-UHFFFAOYSA-N	60	Pred	-81.55	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-169.502	-168.481	-116.191	-62.099	-6.935	48.839	104.926	161.129	217.32	273.412	329.344	385.096	440.636	495.954
CNC(CCF)	3051	91.1294	C4H10FN	3-fluoro-N-methylpropan-1-amine	16	6	InChI=1S/C4H10FN/c1-6-4-2-3-5/h6H,2-4H2,1H3	InChIKey=OMMBEQZVNCHVOJ-UHFFFAOYSA-N	70.72	Pred	-78.72	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-125.633	-124.633	-73.172	-19.729	34.901	90.235	145.925	201.773	257.634	313.416	369.047	424.502	479.759	534.802
NC(CCCF)	3052	91.1294	C4H10FN	4-fluorobutan-1-amine	16	6	InChI=1S/C4H10FN/c5-3-1-2-4-6/h1-4,6H2	InChIKey=CULGXMIWFKMPMB-UHFFFAOYSA-N	90.07	Pred	-57.77	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-141.261	-140.251	-88.448	-34.686	20.257	75.884	131.879	188.025	244.191	300.27	356.21	411.976	467.543	522.9
NC(C)(CCF)	3053	91.1294	C4H10FN	4-fluorobutan-2-amine	16	6	InChI=1S/C4H10FN/c1-4(6)2-3-5/h4H,2-3,6H2,1H3	InChIKey=CTWNQUCWODHDGS-UHFFFAOYSA-N	75.2	Pred	-69.61	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-155.741	-154.725	-102.466	-48.342	6.9	62.782	118.995	175.343	231.686	287.938	344.036	399.956	455.674	511.172
CN(C(F))C(C)	3054	91.1294	C4H10FN	N-(fluoromethyl)-N-methylethanamine	16	6	InChI=1S/C4H10FN/c1-3-6(2)4-5/h3-4H2,1-2H3	InChIKey=SSHXFWPDMCLUPJ-UHFFFAOYSA-N	47.82	Pred	-95.5	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-126.412	-125.38	-72.503	-17.713	38.226	94.828	151.765	208.834	265.901	322.872	379.695	436.326	492.755	548.961
C(F)NC(CC)	3055	91.1294	C4H10FN	N-(fluoromethyl)propan-1-amine	16	6	InChI=1S/C4H10FN/c1-2-3-6-4-5/h6H,2-4H2,1H3	InChIKey=YWKNQCWSJSBEGX-UHFFFAOYSA-N	70.72	Pred	-78.72	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-148.317	-147.289	-94.651	-40.038	15.755	72.24	129.077	186.068	243.071	299.986	356.756	413.345	469.743	525.919
C(F)NC(C)(C)	3056	91.1294	C4H10FN	N-(fluoromethyl)propan-2-amine	16	6	InChI=1S/C4H10FN/c1-4(2)6-3-5/h4,6H,3H2,1-2H3	InChIKey=HPOVZJMQPSCCON-UHFFFAOYSA-N	55.42	Pred	-90.69	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-148.105	-147.061	-93.567	-38.184	18.321	75.471	132.951	190.558	248.162	305.667	363.02	420.19	477.148	533.893
C(C)NC(F)(C)	3057	91.1294	C4H10FN	N-ethyl-1-fluoroethan-1-amine	16	6	InChI=1S/C4H10FN/c1-3-6-4(2)5/h4,6H,3H2,1-2H3	InChIKey=GKJXZNUIHJNUAM-UHFFFAOYSA-N	55.42	Pred	-90.69	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-155.949	-154.929	-102.738	-48.672	6.506	62.325	118.467	174.736	231.007	287.174	343.189	399.016	454.64	510.047
C(C)NC(CF)	3058	91.1294	C4H10FN	N-ethyl-2-fluoroethan-1-amine	16	6	InChI=1S/C4H10FN/c1-2-6-4-3-5/h6H,2-4H2,1H3	InChIKey=BLMCUQGCOQHGPB-UHFFFAOYSA-N	70.72	Pred	-78.72	Pred	N		4	10	0	0	0	0	1	0	0	1	0	0	0	0	0	-125.928	-124.913	-72.707	-18.531	36.837	92.898	149.318	205.888	262.467	318.968	375.321	431.496	487.466	543.228
S=C(N)NN	3059	91.132	CH5N3S	hydrazinecarbothioamide	10	5	InChI=1S/CH5N3S/c2-1(5)4-3/h3H2,(H3,2,4,5)	InChIKey=BRWIZMBXBAOCCF-UHFFFAOYSA-N	251.1	Pred	183	Exp	N		1	5	0	0	0	0	0	0	0	3	0	0	1	0	0	222.464	223.099	255.609	289.776	324.805	360.302	396.047	432.99	474.838	516.539	558.065	599.424	640.593	681.583
CN(C)CS	3060	91.172	C3H9NS	(dimethylamino)methanethiol	14	5	InChI=1S/C3H9NS/c1-4(2)3-5/h5H,3H2,1-2H3	InChIKey=XRCSLUACVDPFLZ-UHFFFAOYSA-N	106.66	Pred	-66.02	Pred	N		3	9	0	0	0	0	0	0	0	1	0	0	1	0	0	78.565	79.326	118.496	160.011	202.823	246.396	290.394	335.7	385.967	436.118	486.097	535.88	585.459	634.829
SC(C)CN	3062	91.172	C3H9NS	1-aminopropane-2-thiol	14	5	InChI=1S/C3H9NS/c1-3(5)2-4/h3,5H,2,4H2,1H3	InChIKey=MHJPNBAEWSRKBK-UHFFFAOYSA-N	131.73	Pred	-40.81	Pred	N		3	9	0	0	0	0	0	0	0	1	0	0	1	0	0	54.617	55.382	94.896	136.721	179.836	223.708	268.008	313.626	364.212	414.682	464.994	515.112	565.036	614.756
SCCNC	3063	91.172	C3H9NS	2-(methylamino)ethane-1-thiol	14	5	InChI=1S/C3H9NS/c1-4-2-3-5/h4-5H,2-3H2,1H3	InChIKey=NZSNWIOVGALACV-UHFFFAOYSA-N	127.63	Pred	-49.8	Pred	N		3	9	0	0	0	0	0	0	0	1	0	0	1	0	0	81.102	81.834	119.656	159.887	201.458	243.821	286.637	330.778	379.897	428.905	477.754	526.415	574.884	623.142
NCCSC	3064	91.172	C3H9NS	2-(methylthio)ethan-1-amine	14	5	InChI=1S/C3H9NS/c1-5-3-2-4/h2-4H2,1H3	InChIKey=CYWGSFFHHMQKET-UHFFFAOYSA-N	131.8	Pred	-34.32	Pred	N		3	9	0	0	0	0	0	0	0	1	0	0	1	0	0	68.994	69.712	106.881	146.358	187.12	228.631	270.578	313.829	362.05	410.154	458.099	505.854	553.416	600.763
SCC(C)N	3065	91.172	C3H9NS	2-aminopropane-1-thiol	14	5	InChI=1S/C3H9NS/c1-3(4)2-5/h3,5H,2,4H2,1H3	InChIKey=DJJIBYYAHJOUMY-UHFFFAOYSA-N	131.73	Pred	-40.81	Pred	N		3	9	0	0	0	0	0	0	0	1	0	0	1	0	0	52.277	53.042	92.576	134.409	177.516	221.367	265.634	311.214	361.757	412.176	462.431	512.502	562.373	612.031
SCCCN	3066	91.172	C3H9NS	3-aminopropane-1-thiol	14	5	InChI=1S/C3H9NS/c4-2-1-3-5/h5H,1-4H2	InChIKey=IYGAMTQMILRCCI-UHFFFAOYSA-N	145.31	Pred	-29.34	Pred	N		3	9	0	0	0	0	0	0	0	1	0	0	1	0	0	62.365	63.122	102.322	143.907	186.823	230.523	274.672	320.147	370.599	420.949	471.13	521.131	570.943	620.543
CC(C)SN	3067	91.172	C3H9NS	S-isopropylthiohydroxylamine	14	5	InChI=1S/C3H9NS/c1-3(2)5-4/h3H,4H2,1-2H3	InChIKey=OUVLUQAZXRHABI-UHFFFAOYSA-N	117.89	Pred	-45.88	Pred	N		3	9	0	0	0	0	0	0	0	1	0	0	1	0	0	60.39	61.142	99.954	141.017	183.32	226.356	269.794	314.534	364.232	413.808	463.218	512.436	561.455	610.262
NOC#CCl	3069	91.494	C2H2ClNO	O-(chloroethynyl)hydroxylamine	7	5	InChI=1S/C2H2ClNO/c3-1-2-5-4/h4H2	InChIKey=OSSDFOZURWWANK-UHFFFAOYSA-N	117.87	Pred	17.91	Pred	N		2	2	0	0	0	1	0	0	0	1	1	0	0	0	0	272.374	272.642	286.238	300.033	313.942	327.915	341.91	355.903	369.871	383.812	397.709	411.555	425.357	439.109
NC1(CC1)Cl	3070	91.538	C3H6ClN	1-chlorocyclopropan-1-amine	11	5	InChI=1S/C3H6ClN/c4-3(5)1-2-3/h1-2,5H2	InChIKey=PPAMVAPXRQZZTA-UHFFFAOYSA-N	93.31	Pred	-26.88	Pred	N		3	6	0	0	0	1	0	0	0	1	0	0	0	0	0	113.349	113.964	145.256	177.51	210.312	243.42	276.675	309.978	343.259	376.477	409.594	442.609	475.495	508.258
NC(C=C)Cl	3071	91.538	C3H6ClN	1-chloroprop-2-en-1-amine	11	5	InChI=1S/C3H6ClN/c1-2-3(4)5/h2-3H,1,5H2	InChIKey=JLXRHFYTBGNAEM-UHFFFAOYSA-N	98.73	Pred	-54.59	Pred	N		3	6	0	0	0	1	0	0	0	1	0	0	0	0	0	59.89	60.47	90.221	120.962	152.288	183.956	215.801	247.717	279.629	311.492	343.271	374.952	406.519	437.962
ClCC1CN1	3072	91.538	C3H6ClN	2-(chloromethyl)aziridine	11	5	InChI=1S/C3H6ClN/c4-1-3-2-5-3/h3,5H,1-2H2	InChIKey=ZBQIOCCKTVTXRL-UHFFFAOYSA-N	130.51	Pred	-17.08	Pred	N		3	6	0	0	0	1	0	0	0	1	0	0	0	0	0	141.135	141.703	170.888	201.291	232.407	263.927	295.659	327.483	359.312	391.097	422.796	454.397	485.89	517.259
ClC1(C)CN1	3073	91.538	C3H6ClN	2-chloro-2-methylaziridine	11	5	InChI=1S/C3H6ClN/c1-3(4)2-5-3/h5H,2H2,1H3	InChIKey=HWVNFFXAOLHNFI-UHFFFAOYSA-N	92.36	Pred	-16.27	Pred	N		3	6	0	0	0	1	0	0	0	1	0	0	0	0	0	130.812	131.423	162.648	194.96	227.897	261.19	294.65	328.179	361.696	395.158	428.519	461.776	494.914	527.927
ClC1C(C)N1	3074	91.538	C3H6ClN	2-chloro-3-methylaziridine	11	5	InChI=1S/C3H6ClN/c1-2-3(4)5-2/h2-3,5H,1H3	InChIKey=HFDPLFJCPIQPIP-UHFFFAOYSA-N	111.1	Pred	-24.87	Pred	N		3	6	0	0	0	1	0	0	0	1	0	0	0	0	0	135.34	135.953	167.321	199.822	232.986	266.524	300.25	334.05	367.842	401.585	435.239	468.786	502.22	535.528
ClC1NCC1	3075	91.538	C3H6ClN	2-chloroazetidine	11	5	InChI=1S/C3H6ClN/c4-3-1-2-5-3/h3,5H,1-2H2	InChIKey=BYOLXBNLTVUDTO-UHFFFAOYSA-N	120.04	Pred	-21.9	Pred	N		3	6	0	0	0	1	0	0	0	1	0	0	0	0	0	95.707	96.335	128.705	162.337	196.707	231.493	266.493	301.584	336.683	371.738	406.707	441.578	476.338	510.974
NC1CC1Cl	3076	91.538	C3H6ClN	2-chlorocyclopropan-1-amine	11	5	InChI=1S/C3H6ClN/c4-2-1-3(2)5/h2-3H,1,5H2	InChIKey=NTFLESYCQDUTMI-UHFFFAOYSA-N	112.01	Pred	-35.48	Pred	N		3	6	0	0	0	1	0	0	0	1	0	0	0	0	0	123.048	123.663	155.108	187.637	220.802	254.331	288.043	321.826	355.607	389.335	422.975	456.518	489.944	523.251
NCC(Cl)=C	3077	91.538	C3H6ClN	2-chloroprop-2-en-1-amine	11	5	InChI=1S/C3H6ClN/c1-3(4)2-5/h1-2,5H2	InChIKey=KRCDPKVWFBITBB-UHFFFAOYSA-N	91.39	Pred	-56.21	Pred	N		3	6	0	0	0	1	0	0	0	1	0	0	0	0	0	86.197	86.772	116.279	146.804	177.933	209.419	241.089	272.839	304.591	336.292	367.916	399.437	430.848	462.14
ClC1CNC1	3078	91.538	C3H6ClN	3-chloroazetidine	11	5	InChI=1S/C3H6ClN/c4-3-1-5-2-3/h3,5H,1-2H2	InChIKey=GAXJNXCLEVZPFX-UHFFFAOYSA-N	120.04	Pred	-21.9	Pred	N		3	6	0	0	0	1	0	0	0	1	0	0	0	0	0	110.043	110.673	143.045	176.721	211.151	246.018	281.114	316.308	351.513	386.679	421.769	456.757	491.638	526.401
NCC=CCl	3079	91.538	C3H6ClN	3-chloroprop-2-en-1-amine	11	5	InChI=1S/C3H6ClN/c4-2-1-3-5/h1-2H,3,5H2	InChIKey=ZOGFQDXLOXDFHI-UHFFFAOYSA-N	107.16	Pred	-46.29	Pred	N		3	6	0	0	0	1	0	0	0	1	0	0	0	0	0	96.266	96.84	126.34	156.904	188.109	219.699	251.482	283.356	315.244	347.089	378.856	410.528	442.091	473.539
FB(OC)OC	3080	91.8764	C2H6BFO2	dimethyl borofluoridate	12	6	InChI=1S/C2H6BFO2/c1-5-3(4)6-2/h1-2H3	InChIKey=LOGBIHSWKLLNDY-UHFFFAOYSA-N	22.91	Pred	-113.73	Pred	N		2	6	0	1	0	0	1	0	0	0	2	0	0	0	0	-834.109	-833.394	-796.826	-759.28	-721.154	-682.712	-644.129	-605.502	-566.918	-528.411	-490.02	-451.758	-413.63	-375.638
FB(F)C(C)C	3081	91.8958	C3H7BF2	difluoro(isopropyl)borane	13	6	InChI=1S/C3H7BF2/c1-3(2)4(5)6/h3H,1-2H3	InChIKey=ZNGYGWBCHYGGRA-UHFFFAOYSA-N	-20.59	Pred	-150.23	Pred	N		3	7	0	1	0	0	2	0	0	0	0	0	0	0	0	-725.34	-724.706	-692.055	-658.229	-623.672	-588.677	-553.446	-518.109	-482.742	-447.414	-412.167	-377.012	-341.959	-307.028
CCCB(F)F	3082	91.8958	C3H7BF2	difluoro(propyl)borane	13	6	InChI=1S/C3H7BF2/c1-2-3-4(5)6/h2-3H2,1H3	InChIKey=USDOFVMMXUDBRK-UHFFFAOYSA-N	-3.75	Pred	-137.82	Pred	N		3	7	0	1	0	0	2	0	0	0	0	0	0	0	0	-718.682	-718.042	-685.222	-651.154	-616.321	-581.027	-545.481	-509.82	-474.122	-438.461	-402.869	-367.37	-331.98	-296.71
O=PC(F)=C	3084	92.0092	C2H2FOP	(1-fluorovinyl)(oxo)phosphane	7	5	InChI=1S/C2H2FOP/c1-2(3)5-4/h1H2	InChIKey=IXFNKSUZSPLOLX-UHFFFAOYSA-N	78.27	Pred	-88.79	Pred	N		2	2	0	0	0	0	1	0	0	0	1	1	0	0	0	-418.274	-418.128	-410.491	-402.682	-394.932	-387.362	-380.034	-372.986	-366.24	-359.799	-352.593	-341.555	-330.588	-320.105
O=PC=CF	3085	92.0092	C2H2FOP	(2-fluorovinyl)(oxo)phosphane	7	5	InChI=1S/C2H2FOP/c3-1-2-5-4/h1-2H	InChIKey=WBYIQKHVYKLOHD-UHFFFAOYSA-N	94.36	Pred	-78.77	Pred	N		2	2	0	0	0	0	1	0	0	0	1	1	0	0	0	-405.453	-405.311	-397.703	-389.869	-382.059	-374.405	-366.976	-359.818	-352.958	-346.394	-339.064	-327.897	-316.794	-306.185
O1CCOP1	3088	92.0338	C2H5O2P	1,3,2-dioxaphospholane	10	5	InChI=1S/C2H5O2P/c1-2-4-5-3-1/h5H,1-2H2	InChIKey=FZRJLBJACDITKM-UHFFFAOYSA-N	90.46	Pred	-67.45	Pred	N		2	5	0	0	0	0	0	0	0	0	2	1	0	0	0	-361.547	-360.997	-332.533	-302.815	-272.414	-241.632	-210.645	-179.574	-148.486	-117.428	-85.357	-49.234	-12.965	23.001
O=P1(O)CC1	3089	92.0338	C2H5O2P	1-hydroxyphosphirane 1-oxide	10	5	InChI=1S/C2H5O2P/c3-5(4)1-2-5/h1-2H2,(H,3,4)	InChIKey=YLOVTILJQFYNPC-UHFFFAOYSA-N	189.36	Pred	-21.9	Pred	N		2	5	0	0	0	0	0	0	0	0	2	1	0	0	0	-336.958	-336.487	-312.3	-287.314	-261.871	-236.172	-210.339	-184.456	-158.571	-132.728	-105.878	-74.964	-43.91	-13.151
OC(=O)CP	3090	92.0338	C2H5O2P	2-phosphaneylacetic acid	10	5	InChI=1S/C2H5O2P/c3-2(4)1-5/h1,5H2,(H,3,4)	InChIKey=YKJZFNRWSLHRAG-UHFFFAOYSA-N	178.1	Pred	10.72	Pred	N		2	5	0	0	0	0	0	0	0	0	2	1	0	0	0	-309.399	-308.894	-283.042	-256.219	-228.863	-201.214	-173.412	-145.572	-117.734	-89.952	-61.171	-28.343	4.618	37.266
O=P(C=C)O	3091	92.0338	C2H5O2P	vinylphosphinic acid	10	5	InChI=1S/C2H5O2P/c1-2-5(3)4/h2,5H,1H2,(H,3,4)	InChIKey=MQIGTIFMSSGUBS-UHFFFAOYSA-N	182.16	Pred	-29.55	Pred	N		2	5	0	0	0	0	0	0	0	0	2	1	0	0	0	-401.892	-401.39	-375.374	-348.413	-320.917	-293.124	-265.175	-237.173	-209.159	-181.194	-152.213	-119.18	-86.002	-53.13
OC(F)(F)(C#C)	3093	92.0448	C3H2F2O	1,1-difluoroprop-2-yn-1-ol	8	6	InChI=1S/C3H2F2O/c1-2-3(4,5)6/h1,6H	InChIKey=HWGQVQCOUOMSAS-UHFFFAOYSA-N	58.94	Pred	-58.72	Pred	N		3	2	0	0	0	0	2	0	0	0	1	0	0	0	0	-393.757	-393.48	-379.532	-365.395	-351.162	-336.876	-322.56	-308.252	-293.949	-279.671	-265.422	-251.212	-237.03	-222.89
OC(F)(C#CF)	3094	92.0448	C3H2F2O	1,3-difluoroprop-2-yn-1-ol	8	6	InChI=1S/C3H2F2O/c4-2-1-3(5)6/h3,6H	InChIKey=SROCPRZLHAVZBV-UHFFFAOYSA-N	89.81	Pred	-28.86	Pred	N		3	2	0	0	0	0	2	0	0	0	1	0	0	0	0	-292.345	-292.08	-278.716	-265.126	-251.397	-237.586	-223.721	-209.843	-195.955	-182.08	-168.231	-154.404	-140.607	-126.847
FC(F)C1=CO1	3095	92.0448	C3H2F2O	2-(difluoromethyl)oxirene	8	6	InChI=1S/C3H2F2O/c4-3(5)2-1-6-2/h1,3H	InChIKey=BCLOOMRBPLNUBX-UHFFFAOYSA-N	29.42	Pred	-98.93	Pred	N		3	2	0	0	0	0	2	0	0	0	1	0	0	0	0	-178.454	-178.191	-164.841	-151.196	-137.386	-123.48	-109.523	-95.556	-81.589	-67.646	-53.738	-39.859	-26.023	-12.219
C(=O)C(F)=C(F)	3096	92.0448	C3H2F2O	2,3-difluoroacrylaldehyde	8	6	InChI=1S/C3H2F2O/c4-1-3(5)2-6/h1-2H	InChIKey=KIAVAULLWJAILV-UHFFFAOYSA-N	65.64	Pred	-100.39	Pred	N		3	2	0	0	0	0	2	0	0	0	1	0	0	0	0	-422.626	-422.35	-408.381	-394.052	-379.491	-364.778	-349.976	-335.138	-320.276	-305.415	-290.577	-275.76	-260.973	-246.215
FC(O1)=C1CF	3097	92.0448	C3H2F2O	2-fluoro-3-(fluoromethyl)oxirene	8	6	InChI=1S/C3H2F2O/c4-1-2-3(5)6-2/h1H2	InChIKey=PQNMSPUMUUZCDV-UHFFFAOYSA-N	43.02	Pred	-81.2	Pred	N		3	2	0	0	0	0	2	0	0	0	1	0	0	0	0	-245.223	-244.982	-232.701	-220.172	-207.497	-194.741	-181.944	-169.149	-156.367	-143.611	-130.894	-118.219	-105.582	-92.993
C(=O)C=C(F)(F)	3098	92.0448	C3H2F2O	3,3-difluoroacrylaldehyde	8	6	InChI=1S/C3H2F2O/c4-3(5)1-2-6/h1-2H	InChIKey=CPASXBDWVYYQEQ-UHFFFAOYSA-N	65.64	Pred	-100.39	Pred	N		3	2	0	0	0	0	2	0	0	0	1	0	0	0	0	-456.419	-456.141	-442.01	-427.521	-412.797	-397.924	-382.956	-367.946	-352.914	-337.881	-322.863	-307.87	-292.899	-277.961
PC(F)C=C	3100	92.0532	C3H6FP	(1-fluoroallyl)phosphane	11	5	InChI=1S/C3H6FP/c1-2-3(4)5/h2-3H,1,5H2	InChIKey=ZLJBVTWRMBKZCH-UHFFFAOYSA-N	44.8	Pred	-110.95	Pred	N		3	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-112.992	-112.538	-88.996	-64.249	-38.778	-12.862	13.307	39.619	65.994	92.37	119.787	151.288	182.948	214.325
CPC(F)=C	3101	92.0532	C3H6FP	(1-fluorovinyl)(methyl)phosphane	11	5	InChI=1S/C3H6FP/c1-3(4)5-2/h5H,1H2,2H3	InChIKey=XZGBCLOOGAIIMI-UHFFFAOYSA-N	30.9	Pred	-122.67	Pred	N		3	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-141.171	-140.732	-117.776	-93.704	-68.972	-43.832	-18.461	7.033	32.577	58.122	84.702	115.363	146.178	176.719
PCC(F)=C	3102	92.0532	C3H6FP	(2-fluoroallyl)phosphane	11	5	InChI=1S/C3H6FP/c1-3(4)2-5/h1-2,5H2	InChIKey=PRTPHKWVAKBJTD-UHFFFAOYSA-N	53.33	Pred	-107.94	Pred	N		3	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-128.467	-128.031	-105.209	-81.174	-56.421	-31.229	-5.776	19.806	45.453	71.097	97.779	128.547	159.468	190.113
CPC=CF	3103	92.0532	C3H6FP	(2-fluorovinyl)(methyl)phosphane	11	5	InChI=1S/C3H6FP/c1-5-3-2-4/h2-3,5H,1H3	InChIKey=FASOHJOKHNLQGB-UHFFFAOYSA-N	48.08	Pred	-112.34	Pred	N		3	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-123.784	-123.341	-100.218	-75.92	-50.914	-25.465	0.231	26.073	51.972	77.879	104.828	135.863	167.059	197.977
PCC=CF	3104	92.0532	C3H6FP	(3-fluoroallyl)phosphane	11	5	InChI=1S/C3H6FP/c4-2-1-3-5/h1-2H,3,5H2	InChIKey=VMAIFSVUKJCQMR-UHFFFAOYSA-N	70	Pred	-97.75	Pred	N		3	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-105.809	-105.369	-82.406	-58.195	-33.221	-7.779	17.94	43.81	69.747	95.698	122.689	153.77	185.013	215.981
FCPC=C	3105	92.0532	C3H6FP	(fluoromethyl)(vinyl)phosphane	11	5	InChI=1S/C3H6FP/c1-2-5-3-4/h2,5H,1,3H2	InChIKey=ZVSBTYDQRMPKIH-UHFFFAOYSA-N	38.09	Pred	-113.59	Pred	N		3	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-92.79	-92.34	-68.907	-44.274	-18.921	6.872	32.933	59.13	85.394	111.662	138.978	170.376	201.942	233.231
FCP1CC1	3106	92.0532	C3H6FP	1-(fluoromethyl)phosphirane	11	5	InChI=1S/C3H6FP/c4-3-5-1-2-5/h1-3H2	InChIKey=BWUOFRQQLQEJNH-UHFFFAOYSA-N	50.67	Pred	-96.87	Pred	N		3	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-32.473	-31.999	-7.323	18.622	45.316	72.463	99.882	127.438	155.064	182.703	211.384	244.155	277.09	309.75
CP1C(F)C1	3107	92.0532	C3H6FP	2-fluoro-1-methylphosphirane	11	5	InChI=1S/C3H6FP/c1-5-2-3(5)4/h3H,2H2,1H3	InChIKey=QWQJHWCAVPWKLA-UHFFFAOYSA-N	43.15	Pred	-101.19	Pred	N		3	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-57.472	-57.011	-32.954	-7.706	18.249	44.627	71.247	98.001	124.81	151.619	179.47	211.4	243.499	275.306
FC1CCP1	3108	92.0532	C3H6FP	2-fluorophosphetane	11	5	InChI=1S/C3H6FP/c4-3-1-2-5-3/h3,5H,1-2H2	InChIKey=ZSXDGJPBJGHYNZ-UHFFFAOYSA-N	44.49	Pred	-101.87	Pred	N		3	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-98.544	-98.048	-72.22	-45.002	-16.963	11.575	40.402	69.387	98.446	127.512	157.633	191.842	226.213	260.308
FC1CPC1	3109	92.0532	C3H6FP	3-fluorophosphetane	11	5	InChI=1S/C3H6FP/c4-3-1-5-2-3/h3,5H,1-2H2	InChIKey=IUNYSZCPNFYADR-UHFFFAOYSA-N	44.49	Pred	-101.87	Pred	N		3	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-95.704	-95.21	-69.393	-42.179	-14.146	14.379	43.188	72.154	101.187	130.236	160.325	194.504	228.847	262.908
O=C(NO)NO	3111	92.054	CH4N2O3	1,3-dihydroxyurea	10	6	InChI=1S/CH4N2O3/c4-1(2-5)3-6/h5-6H,(H2,2,3,4)	InChIKey=IBTSIFIGTARYRB-UHFFFAOYSA-N	310.92	Pred	91.72	Pred	Y	(Yakelis and Farias 2010)	1	4	0	0	0	0	0	0	0	2	3	0	0	0	0	-186.844	-186.003	-143.351	-100.071	-56.508	-12.864	30.739	74.235	117.574	160.739	203.71	246.482	289.073	331.453
[O-][N+](=O)CNO	3112	92.054	CH4N2O3	N-(nitromethyl)hydroxylamine	10	6	InChI=1S/CH4N2O3/c4-2-1-3(5)6/h2,4H,1H2	InChIKey=AFKWNDFBTYNYSH-UHFFFAOYSA-N	208.62	Pred	33.75	Pred	N		1	4	0	0	0	0	0	0	0	2	3	0	0	0	0	17.262	18.092	60.108	102.947	146.197	189.603	233.017	276.349	319.547	362.582	405.441	448.109	490.581	532.87
OC(=O)C(F)(C)	3113	92.0694	C3H5FO2	2-fluoropropanoic acid	11	6	InChI=1S/C3H5FO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)	InChIKey=ZVZPFTCEXIGSHM-UHFFFAOYSA-N	133.66	Pred	-19.51	Pred	N		3	5	0	0	0	0	1	0	0	0	2	0	0	0	0	-505.215	-504.6	-473.344	-441.279	-408.762	-376	-343.131	-310.25	-277.406	-244.643	-211.989	-179.448	-147.033	-114.743
OC(=O)C(CF)	3114	92.0694	C3H5FO2	3-fluoropropanoic acid	11	6	InChI=1S/C3H5FO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)	InChIKey=RPFXMKLCYJSYDE-UHFFFAOYSA-N	147.19	Pred	-8.06	Pred	N		3	5	0	0	0	0	1	0	0	0	2	0	0	0	0	-501.65	-501.049	-470.473	-438.993	-406.996	-374.711	-342.297	-309.849	-277.422	-245.067	-212.818	-180.671	-148.644	-116.745
C(F)OC(=O)C	3115	92.0694	C3H5FO2	fluoromethyl acetate	11	6	InChI=1S/C3H5FO2/c1-3(5)6-2-4/h2H2,1H3	InChIKey=HQXIZELVZQGTTK-UHFFFAOYSA-N	55.13	Pred	-94.07	Pred	N		3	5	0	0	0	0	1	0	0	0	2	0	0	0	0	-514.553	-513.929	-482.217	-449.603	-416.466	-383.04	-349.481	-315.884	-282.318	-248.819	-215.419	-182.132	-148.966	-115.928
COC(=O)C(F)	3116	92.0694	C3H5FO2	methyl 2-fluoroacetate	11	6	InChI=1S/C3H5FO2/c1-6-3(5)2-4/h2H2,1H3	InChIKey=RJBYSQHLLIHSLT-UHFFFAOYSA-N	55.13	Pred	-94.07	Pred	N		3	5	0	0	0	0	1	0	0	0	2	0	0	0	0	-471.807	-471.203	-440.3	-408.518	-376.218	-343.639	-310.928	-278.179	-245.464	-212.811	-180.263	-147.83	-115.507	-83.314
NC(NCF)=O	3117	92.0734	C2H5FN2O	1-(fluoromethyl)urea	11	6	InChI=1S/C2H5FN2O/c3-1-5-2(4)6/h1H2,(H3,4,5,6)	InChIKey=NQGAZJXBTAZJET-UHFFFAOYSA-N	179.46	Pred	12.05	Pred	N		2	5	0	0	0	0	1	0	0	2	1	0	0	0	0	-296.578	-295.804	-256.384	-216.093	-175.321	-134.315	-93.228	-52.16	-11.172	29.69	70.403	110.956	151.348	191.571
NC(N(C)F)=O	3118	92.0734	C2H5FN2O	1-fluoro-1-methylurea	11	6	InChI=1S/C2H5FN2O/c1-5(3)2(4)6/h1H3,(H2,4,6)	InChIKey=DKAISWLXSJBIMR-UHFFFAOYSA-N	177.53	Pred	24.23	Pred	N		2	5	0	0	0	0	1	0	0	2	1	0	0	0	0	-118.411	-117.621	-77.527	-36.561	4.864	46.5	88.197	129.856	171.419	212.849	254.115	295.22	336.149	376.906
FNC(NC)=O	3119	92.0734	C2H5FN2O	1-fluoro-3-methylurea	11	6	InChI=1S/C2H5FN2O/c1-4-2(6)5-3/h1H3,(H2,4,5,6)	InChIKey=CLBSVIBIRXDIKS-UHFFFAOYSA-N	172.93	Pred	20.39	Pred	N		2	5	0	0	0	0	1	0	0	2	1	0	0	0	0	-85.68	-84.893	-44.862	-3.907	37.555	79.269	121.063	162.841	204.534	246.106	287.524	328.777	369.868	410.78
OCP(C)C	3120	92.0778	C3H9OP	(dimethylphosphaneyl)methanol	14	5	InChI=1S/C3H9OP/c1-5(2)3-4/h4H,3H2,1-2H3	InChIKey=LRUAEICXNJUARS-UHFFFAOYSA-N	130.45	Pred	-56.32	Pred	N		3	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-161.258	-160.471	-119.877	-77.756	-34.75	8.762	52.529	96.392	140.254	184.037	228.78	277.508	326.3	374.721
CC(O)CP	3121	92.0778	C3H9OP	1-phosphaneylpropan-2-ol	14	5	InChI=1S/C3H9OP/c1-3(4)2-5/h3-4H,2,5H2,1H3	InChIKey=GKTWMJJBQAUOCH-UHFFFAOYSA-N	128	Pred	-55.66	Pred	N		3	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-180.498	-179.699	-138.514	-95.649	-51.81	-7.415	37.27	82.078	126.887	171.631	217.33	267.027	316.784	366.171
CCPOC	3123	92.0778	C3H9OP	ethyl(methoxy)phosphane	14	5	InChI=1S/C3H9OP/c1-3-5-4-2/h5H,3H2,1-2H3	InChIKey=UJRXDLKKIKYMHS-UHFFFAOYSA-N	64.29	Pred	-94.24	Pred	N		3	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-178.354	-177.578	-137.547	-95.813	-53.094	-9.801	33.792	77.518	121.259	164.936	209.58	258.215	306.923	355.26
O=P(C)CC	3124	92.0778	C3H9OP	ethyl(methyl)phosphine oxide	14	5	InChI=1S/C3H9OP/c1-3-5(2)4/h5H,3H2,1-2H3	InChIKey=UFGGBJYMEZXRLU-UHFFFAOYSA-N	106.4	Pred	-75.56	Pred	N		3	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-289.868	-289.082	-248.314	-205.794	-162.25	-118.114	-73.658	-29.057	15.57	60.144	105.694	155.241	204.863	254.116
CP(C)OC	3126	92.0778	C3H9OP	methoxydimethylphosphane	14	5	InChI=1S/C3H9OP/c1-4-5(2)3/h1-3H3	InChIKey=ODXKYOFRPVSRTK-UHFFFAOYSA-N	65.31	Pred	-94.63	Pred	N		3	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-205.506	-204.769	-166.771	-127.225	-86.784	-45.831	-4.61	36.711	78.034	119.29	161.496	207.697	253.962	299.86
O=P(C)(C)C	3127	92.0778	C3H9OP	trimethylphosphine oxide	14	5	InChI=1S/C3H9OP/c1-5(2,3)4/h1-3H3	InChIKey=LRMLWYXJORUTBG-UHFFFAOYSA-N	104.2	Pred	-84.39	Pred	N		3	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-312.025	-311.232	-270.352	-227.897	-184.534	-140.644	-96.481	-52.209	-7.93	36.28	81.447	130.613	179.844	228.71
C(C(F)F)(C1)(C1)	3128	92.0888	C4H6F2	(difluoromethyl)cyclopropane	12	6	InChI=1S/C4H6F2/c5-4(6)3-1-2-3/h3-4H,1-2H2	InChIKey=CYHDBQJCEKTXSH-UHFFFAOYSA-N	13.18	Pred	-120.08	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-342.871	-342.295	-312.554	-281.589	-249.891	-217.744	-185.357	-152.846	-120.29	-87.761	-55.289	-22.892	9.413	41.617
C(C)(C1)(C1(F)F)	3129	92.0888	C4H6F2	1,1-difluoro-2-methylcyclopropane	12	6	InChI=1S/C4H6F2/c1-3-2-4(3,5)6/h3H,2H2,1H3	InChIKey=HSYZCEHTRWCKAM-UHFFFAOYSA-N	7.34	Pred	-104.46	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-342.742	-342.153	-311.911	-280.559	-248.523	-216.086	-183.429	-150.662	-117.866	-85.099	-52.398	-19.774	12.759	45.185
C(F)(F)=C(C)(C)	3130	92.0888	C4H6F2	1,1-difluoro-2-methylprop-1-ene	12	6	InChI=1S/C4H6F2/c1-3(2)4(5)6/h1-2H3	InChIKey=HCPDKGKTCAHBCY-UHFFFAOYSA-N	18.45	Pred	-136.52	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-397.725	-397.161	-368.395	-338.626	-308.23	-277.449	-246.452	-215.352	-184.218	-153.104	-122.055	-91.088	-60.21	-29.432
C(CC=C(F)F)	3131	92.0888	C4H6F2	1,1-difluorobut-1-ene	12	6	InChI=1S/C4H6F2/c1-2-3-4(5)6/h3H,2H2,1H3	InChIKey=CYICOSUAVXTZOD-UHFFFAOYSA-N	25.76	Pred	-127.4	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-386.937	-386.395	-358.473	-329.471	-299.783	-269.683	-239.341	-208.872	-178.371	-147.878	-117.446	-87.084	-56.808	-26.633
C(C)=C(C(F)F)	3132	92.0888	C4H6F2	1,1-difluorobut-2-ene	12	6	InChI=1S/C4H6F2/c1-2-3-4(5)6/h2-4H,1H3	InChIKey=WPUUAHVUNJYCRY-UHFFFAOYSA-N	16.91	Pred	-130.5	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-386.841	-386.294	-358.161	-328.919	-298.987	-268.632	-238.036	-207.322	-176.566	-145.831	-115.149	-84.544	-54.029	-23.608
C(C1)(CC1(F)F)	3133	92.0888	C4H6F2	1,1-difluorocyclobutane	12	6	InChI=1S/C4H6F2/c5-4(6)2-1-3-4/h1-3H2	InChIKey=DPPHNCGGFCAZGX-UHFFFAOYSA-N	17.69	Pred	-101.08	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-403.502	-402.884	-371.01	-337.83	-303.861	-269.421	-234.711	-199.865	-164.969	-130.085	-95.248	-60.482	-25.806	8.78
C(F)(C)(C1)(C1F)	3134	92.0888	C4H6F2	1,2-difluoro-1-methylcyclopropane	12	6	InChI=1S/C4H6F2/c1-4(6)2-3(4)5/h3H,2H2,1H3	InChIKey=VKBGFONWMCELSG-UHFFFAOYSA-N	7.34	Pred	-104.46	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-322.179	-321.593	-291.529	-260.359	-228.514	-196.275	-163.819	-131.261	-98.675	-66.127	-33.645	-1.242	31.063	63.261
C(C)(C1F)(C1F)	3135	92.0888	C4H6F2	1,2-difluoro-3-methylcyclopropane	12	6	InChI=1S/C4H6F2/c1-2-3(5)4(2)6/h2-4H,1H3	InChIKey=FBKJFIUTEMDRNU-UHFFFAOYSA-N	13.81	Pred	-116.64	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-301.538	-300.954	-270.886	-239.667	-207.743	-175.394	-142.805	-110.109	-77.372	-44.661	-12.011	20.556	53.037	85.41
C(CC(F)=CF)	3136	92.0888	C4H6F2	1,2-difluorobut-1-ene	12	6	InChI=1S/C4H6F2/c1-2-4(6)3-5/h3H,2H2,1H3	InChIKey=RLLUMKBDOJUBQE-UHFFFAOYSA-N	25.76	Pred	-127.4	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-364.737	-364.201	-336.751	-308.219	-279.014	-249.391	-219.534	-189.561	-159.547	-129.55	-99.616	-69.755	-39.984	-10.312
C(C)=C(F)(CF)	3137	92.0888	C4H6F2	1,2-difluorobut-2-ene	12	6	InChI=1S/C4H6F2/c1-2-4(6)3-5/h2H,3H2,1H3	InChIKey=SLBHLCQNNQZOBA-UHFFFAOYSA-N	25.76	Pred	-127.4	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-362.525	-361.995	-334.665	-306.238	-277.124	-247.587	-217.81	-187.914	-157.979	-128.06	-98.205	-68.424	-38.727	-9.136
C(C1)(C(F)C1F)	3138	92.0888	C4H6F2	1,2-difluorocyclobutane	12	6	InChI=1S/C4H6F2/c5-3-1-2-4(3)6/h3-4H,1-2H2	InChIKey=ABANFUVACOXJMM-UHFFFAOYSA-N	24.07	Pred	-113.28	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-357.877	-357.259	-325.645	-292.72	-259.009	-224.821	-190.369	-155.788	-121.156	-86.546	-51.981	-17.498	16.904	51.197
C(F)=C(C)(CF)	3139	92.0888	C4H6F2	1,3-difluoro-2-methylprop-1-ene	12	6	InChI=1S/C4H6F2/c1-4(2-5)3-6/h2H,3H2,1H3	InChIKey=CNFPGPIJQQCZMQ-UHFFFAOYSA-N	25.76	Pred	-127.4	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-349.741	-349.195	-321.07	-291.848	-261.952	-231.625	-201.065	-170.389	-139.671	-108.971	-78.329	-47.768	-17.297	13.078
C(C(F)C=CF)	3140	92.0888	C4H6F2	1,3-difluorobut-1-ene	12	6	InChI=1S/C4H6F2/c1-4(6)2-3-5/h2-4H,1H3	InChIKey=VJNJGUMODWDGQO-UHFFFAOYSA-N	16.91	Pred	-130.5	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-359.178	-358.624	-330.101	-300.484	-270.183	-239.459	-208.502	-177.424	-146.313	-115.215	-84.177	-53.217	-22.341	8.424
C(CF)=C(F)(C)	3141	92.0888	C4H6F2	1,3-difluorobut-2-ene	12	6	InChI=1S/C4H6F2/c1-4(6)2-3-5/h2H,3H2,1H3	InChIKey=RDNRZELOWHVMCD-UHFFFAOYSA-N	25.76	Pred	-127.4	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-370.447	-369.904	-341.94	-312.875	-283.127	-252.956	-222.541	-192.015	-161.446	-130.898	-100.406	-69.991	-39.663	-9.44
C(C1F)(C(F)C1)	3142	92.0888	C4H6F2	1,3-difluorocyclobutane	12	6	InChI=1S/C4H6F2/c5-3-1-4(6)2-3/h3-4H,1-2H2	InChIKey=QQETVNFAIRSQDR-UHFFFAOYSA-N	24.07	Pred	-113.28	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-362.636	-362.024	-330.423	-297.509	-263.81	-229.64	-195.205	-160.64	-126.031	-91.436	-56.892	-22.426	11.95	46.226
C(F)(CC=CF)	3143	92.0888	C4H6F2	1,4-difluorobut-1-ene	12	6	InChI=1S/C4H6F2/c5-3-1-2-4-6/h1,3H,2,4H2	InChIKey=YWTYNKNGQZFTMQ-UHFFFAOYSA-N	33	Pred	-118.31	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-338.751	-338.194	-309.504	-279.631	-249.013	-217.94	-186.605	-155.129	-123.599	-92.089	-60.621	-29.226	2.089	33.299
C(CF)=C(CF)	3144	92.0888	C4H6F2	1,4-difluorobut-2-ene	12	6	InChI=1S/C4H6F2/c5-3-1-2-4-6/h1-2H,3-4H2	InChIKey=ABBQDHANZQEWHT-UHFFFAOYSA-N	33	Pred	-118.31	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-326.527	-325.96	-296.96	-266.771	-235.837	-204.443	-172.781	-140.985	-109.137	-77.295	-45.508	-13.788	17.844	49.383
C(F)(CF)(C1)(C1)	3145	92.0888	C4H6F2	1-fluoro-1-(fluoromethyl)cyclopropane	12	6	InChI=1S/C4H6F2/c5-3-4(6)1-2-4/h1-3H2	InChIKey=JRLZKMSRYODYTC-UHFFFAOYSA-N	15.22	Pred	-100.04	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-305.453	-304.874	-275.019	-243.977	-212.221	-180.041	-147.621	-115.093	-82.529	-49.985	-17.508	14.888	47.193	79.396
C(CF)(C1)(C1F)	3146	92.0888	C4H6F2	1-fluoro-2-(fluoromethyl)cyclopropane	12	6	InChI=1S/C4H6F2/c5-2-3-1-4(3)6/h3-4H,1-2H2	InChIKey=CXPCWNLIKSVJCD-UHFFFAOYSA-N	21.62	Pred	-112.24	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-293.766	-293.184	-263.166	-231.916	-199.911	-167.453	-134.74	-101.906	-69.022	-36.161	-3.352	29.377	62.02	94.556
C(C(F)C(F)=C)	3148	92.0888	C4H6F2	2,3-difluorobut-1-ene	12	6	InChI=1S/C4H6F2/c1-3(5)4(2)6/h4H,1H2,2H3	InChIKey=AXVVWOPLKNHSQW-UHFFFAOYSA-N	-0.97	Pred	-141.04	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-368.835	-368.292	-340.481	-311.611	-282.09	-252.175	-222.043	-191.803	-161.54	-131.301	-101.121	-71.026	-41.021	-11.125
C(F)(C)=C(F)(C)	3149	92.0888	C4H6F2	2,3-difluorobut-2-ene	12	6	InChI=1S/C4H6F2/c1-3(5)4(2)6/h1-2H3	InChIKey=VPIRIYLZPMUDIR-UHFFFAOYSA-N	18.45	Pred	-136.52	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-399.33	-398.825	-372.776	-345.735	-318.069	-290.021	-261.762	-233.398	-205.005	-176.643	-148.341	-120.125	-91.994	-63.972
C(F)(CC(F)=C)	3150	92.0888	C4H6F2	2,4-difluorobut-1-ene	12	6	InChI=1S/C4H6F2/c1-4(6)2-3-5/h1-3H2	InChIKey=HKVJPCJKUOZTSL-UHFFFAOYSA-N	15.48	Pred	-128.74	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-355.914	-355.353	-326.502	-296.504	-265.797	-234.658	-203.272	-171.758	-140.206	-108.669	-77.183	-45.782	-14.461	16.759
C=C(C)(C(F)F)	3151	92.0888	C4H6F2	3,3-difluoro-2-methylprop-1-ene	12	6	InChI=1S/C4H6F2/c1-3(2)4(5)6/h4H,1H2,2H3	InChIKey=XXGCDCCJAXTSGW-UHFFFAOYSA-N	-0.97	Pred	-141.04	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-386.45	-385.921	-358.811	-330.632	-301.787	-272.546	-243.077	-213.504	-183.897	-154.316	-124.793	-95.359	-66.01	-36.762
C(C(F)(F)C=C)	3152	92.0888	C4H6F2	3,3-difluorobut-1-ene	12	6	InChI=1S/C4H6F2/c1-3-4(2,5)6/h3H,1H2,2H3	InChIKey=DBHFDRQTJRIKGA-UHFFFAOYSA-N	-4.38	Pred	-126.35	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-399.592	-399.02	-369.842	-339.647	-308.832	-277.637	-246.238	-214.746	-183.225	-151.742	-120.321	-88.989	-57.743	-26.612
C(F)(C(F)C=C)	3153	92.0888	C4H6F2	3,4-difluorobut-1-ene	12	6	InChI=1S/C4H6F2/c1-2-4(6)3-5/h2,4H,1,3H2	InChIKey=ZAXBKMVIBDNNPJ-UHFFFAOYSA-N	6.52	Pred	-131.88	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-326.759	-326.193	-297.123	-266.902	-235.976	-204.612	-173.007	-141.276	-109.497	-77.74	-46.034	-14.414	17.128	48.569
C=C(CF)(CF)	3154	92.0888	C4H6F2	3-fluoro-2-(fluoromethyl)prop-1-ene	12	6	InChI=1S/C4H6F2/c1-4(2-5)3-6/h1-3H2	InChIKey=AKAQDSCODRVUDP-UHFFFAOYSA-N	15.48	Pred	-128.74	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-328.741	-328.2	-300.512	-271.69	-242.167	-212.213	-182.012	-151.695	-121.34	-90.998	-60.715	-30.512	-0.395	29.615
C(F)(F)(CC=C)	3155	92.0888	C4H6F2	4,4-difluorobut-1-ene	12	6	InChI=1S/C4H6F2/c1-2-3-4(5)6/h2,4H,1,3H2	InChIKey=ABCATIFGNSHDMN-UHFFFAOYSA-N	6.52	Pred	-131.88	Pred	N		4	6	0	0	0	0	2	0	0	0	0	0	0	0	0	-374.32	-373.751	-344.593	-314.283	-283.26	-251.805	-220.101	-188.275	-156.401	-124.548	-92.749	-61.026	-29.388	2.149
COCCOO	3156	92.094	C3H8O3	1-hydroperoxy-2-methoxyethane	14	6	InChI=1S/C3H8O3/c1-5-2-3-6-4/h4H,2-3H2,1H3	InChIKey=AUHVHONAWROWPE-UHFFFAOYSA-N	124.07	Pred	-29.99	Pred	N		3	8	0	0	0	0	0	0	0	0	3	0	0	0	0	-188.539	-187.628	-141.301	-93.641	-45.237	3.563	52.518	101.492	150.381	199.133	247.701	296.066	344.226	392.164
OCCOCO	3157	92.094	C3H8O3	2-(hydroxymethoxy)ethan-1-ol	14	6	InChI=1S/C3H8O3/c4-1-2-6-3-5/h4-5H,1-3H2	InChIKey=ONSWVOSXVUHESJ-UHFFFAOYSA-N	196.34	Pred	-2.37	Pred	N		3	8	0	0	0	0	0	0	0	0	3	0	0	0	0	-432.601	-431.691	-385.278	-337.528	-289.034	-240.153	-191.109	-142.055	-93.085	-44.255	4.39	52.836	101.072	149.085
CC(CO)OO	3158	92.094	C3H8O3	2-hydroperoxypropan-1-ol	14	6	InChI=1S/C3H8O3/c1-3(2-4)6-5/h3-5H,2H2,1H3	InChIKey=CGHALRGHFXEMJB-UHFFFAOYSA-N	170.66	Pred	-4.59	Pred	N		3	8	0	0	0	0	0	0	0	0	3	0	0	0	0	-248.765	-247.83	-200.253	-151.427	-101.918	-52.058	-2.069	47.919	97.818	147.567	197.122	246.473	295.617	344.537
OCC(CO)O	3161	92.094	C3H8O3	propane-1,2,3-triol	14	6	InChI=1S/C3H8O3/c4-1-3(6)2-5/h3-6H,1-2H2	InChIKey=PEDCQBHIVMGVHV-UHFFFAOYSA-N	290	Exp	18.1	Exp	Y	(O'Toole 1997, Irwin et al. 2012)	3	8	0	0	0	0	0	0	0	0	3	0	0	0	0	-446.254	-445.354	-399.488	-352.341	-304.488	-256.279	-207.931	-159.584	-111.325	-63.22	-15.299	32.416	79.922	127.204
ONCCNO	3165	92.098	C2H8N2O2	N,N'-(ethane-1,2-diyl)bis(hydroxylamine)	14	6	InChI=1S/C2H8N2O2/c5-3-1-2-4-6/h3-6H,1-2H2	InChIKey=IDTXSDSJJGNDGL-UHFFFAOYSA-N	255.46	Pred	50.8	Pred	N		2	8	0	0	0	0	0	0	0	2	2	0	0	0	0	4.774	5.879	62.115	119.848	178.408	237.388	296.529	355.658	414.683	473.53	532.163	590.555	648.702	706.585
O(N)CCON	3166	92.098	C2H8N2O2	O,O'-(ethane-1,2-diyl)bis(hydroxylamine)	14	6	InChI=1S/C2H8N2O2/c3-5-1-2-6-4/h1-4H2	InChIKey=UQVFAWQNJLTMMF-UHFFFAOYSA-N	151.14	Pred	12.35	Pred	N		2	8	0	0	0	0	0	0	0	2	2	0	0	0	0	52.23	53.338	109.789	167.732	226.506	285.698	345.051	404.395	463.628	522.697	581.538	640.145	698.496	756.597
SCC(O)=O	3168	92.112	C2H4O2S	2-mercaptoacetic acid	9	5	InChI=1S/C2H4O2S/c3-2(4)1-5/h5H,1H2,(H,3,4)	InChIKey=CWERGRDVMFNCDR-UHFFFAOYSA-N	123	Exp	-16.5	Exp	Y	(Guo et al. 2013)	2	4	0	0	0	0	0	0	0	0	2	0	1	0	0	-272.216	-271.833	-252.294	-231.425	-209.893	-187.972	-165.829	-142.477	-114.185	-85.989	-57.913	-29.947	-2.102	25.625
O=S(O)C=C	3169	92.112	C2H4O2S	ethenesulfinic acid	9	5	InChI=1S/C2H4O2S/c1-2-5(3)4/h2H,1H2,(H,3,4)	InChIKey=HPTMZNZYFRTOKS-UHFFFAOYSA-N	220.85	Pred	6.74	Pred	N		2	4	0	0	0	0	0	0	0	0	2	0	1	0	0	-176.624	-176.24	-156.349	-135.203	-113.44	-91.324	-69.008	-45.494	-17.055	11.281	39.51	67.61	95.603	123.471
OC(=O)SC	3170	92.112	C2H4O2S	S-methyl O-hydrogen carbonothioate	9	5	InChI=1S/C2H4O2S/c1-5-2(3)4/h1H3,(H,3,4)	InChIKey=LIXKZGGCFHBXNJ-UHFFFAOYSA-N	185	Pred	14.25	Pred	N		2	4	0	0	0	0	0	0	0	0	2	0	1	0	0	-276.433	-276.054	-256.697	-236.067	-214.8	-193.17	-171.323	-148.284	-120.3	-92.422	-64.657	-37.006	-9.477	17.938
C(F)OC(CC)	3171	92.1134	C4H9FO	1-(fluoromethoxy)propane	15	6	InChI=1S/C4H9FO/c1-2-3-6-4-5/h2-4H2,1H3	InChIKey=HVEZVTQIWWSBNZ-UHFFFAOYSA-N	49.55	Pred	-100.11	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-334.466	-333.571	-287.739	-240.182	-191.596	-142.407	-92.906	-43.277	6.363	55.927	105.358	154.633	203.735	252.64
C(C)OC(F)(C)	3172	92.1134	C4H9FO	1-ethoxy-1-fluoroethane	15	6	InChI=1S/C4H9FO/c1-3-6-4(2)5/h4H,3H2,1-2H3	InChIKey=CYUQJPJWRHPBPI-UHFFFAOYSA-N	33.8	Pred	-112.21	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-361.004	-360.114	-314.419	-267.095	-218.799	-169.947	-120.812	-71.567	-22.329	26.823	75.837	124.684	173.357	221.834
C(C)OC(CF)	3173	92.1134	C4H9FO	1-ethoxy-2-fluoroethane	15	6	InChI=1S/C4H9FO/c1-2-6-4-3-5/h2-4H2,1H3	InChIKey=WIQLYQAPUOHSFI-UHFFFAOYSA-N	49.55	Pred	-100.11	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-310.3	-309.441	-265.404	-219.657	-172.881	-125.508	-77.819	-30.004	17.817	65.569	113.184	160.642	207.927	255.02
COC(F)(CC)	3174	92.1134	C4H9FO	1-fluoro-1-methoxypropane	15	6	InChI=1S/C4H9FO/c1-3-4(5)6-2/h4H,3H2,1-2H3	InChIKey=IUXLVNBMWLCZFO-UHFFFAOYSA-N	33.8	Pred	-112.21	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-351.023	-350.123	-303.993	-256.229	-207.478	-158.167	-108.569	-58.856	-9.145	40.476	89.965	139.285	188.436	237.383
COC(C)(CF)	3175	92.1134	C4H9FO	1-fluoro-2-methoxypropane	15	6	InChI=1S/C4H9FO/c1-4(3-5)6-2/h4H,3H2,1-2H3	InChIKey=JHOFOYLFVCONFW-UHFFFAOYSA-N	33.8	Pred	-112.21	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-311.982	-311.1	-266.043	-219.352	-171.687	-123.458	-74.948	-26.322	22.296	70.83	119.227	167.458	215.514	263.369
OC(F)C(C)(C)	3176	92.1134	C4H9FO	1-fluoro-2-methylpropan-1-ol	15	6	InChI=1S/C4H9FO/c1-3(2)4(5)6/h3-4,6H,1-2H3	InChIKey=FPONUETYPYWBAD-UHFFFAOYSA-N	79.36	Pred	-87.12	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-387.343	-386.432	-339.83	-291.684	-242.618	-193.032	-143.187	-93.248	-43.321	6.509	56.192	105.707	155.045	204.181
OC(C)(C)(CF)	3177	92.1134	C4H9FO	1-fluoro-2-methylpropan-2-ol	15	6	InChI=1S/C4H9FO/c1-4(2,6)3-5/h6H,3H2,1-2H3	InChIKey=GVEMIUUOJFZCOD-UHFFFAOYSA-N	72.87	Pred	-72.8	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-366.985	-366.091	-320.469	-273.382	-225.443	-177.017	-128.359	-79.628	-30.93	17.666	66.106	114.377	162.458	210.344
COC(CCF)	3178	92.1134	C4H9FO	1-fluoro-3-methoxypropane	15	6	InChI=1S/C4H9FO/c1-6-4-2-3-5/h2-4H2,1H3	InChIKey=DLWJCJGOUGICLT-UHFFFAOYSA-N	49.55	Pred	-100.11	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-303.711	-302.832	-257.727	-210.907	-163.06	-114.611	-65.853	-16.964	31.934	80.754	129.445	177.974	226.333	274.495
OC(F)(CCC)	3179	92.1134	C4H9FO	1-fluorobutan-1-ol	15	6	InChI=1S/C4H9FO/c1-2-3-4(5)6/h4,6H,2-3H2,1H3	InChIKey=LPJITDYKVUMUHL-UHFFFAOYSA-N	94.14	Pred	-75.3	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-385.916	-385.014	-338.724	-290.814	-241.941	-192.511	-142.802	-92.977	-43.163	6.567	56.158	105.59	154.843	203.899
OC(CF)(CC)	3180	92.1134	C4H9FO	1-fluorobutan-2-ol	15	6	InChI=1S/C4H9FO/c1-2-4(6)3-5/h4,6H,2-3H2,1H3	InChIKey=MPGNSGYTEYWFIS-UHFFFAOYSA-N	94.14	Pred	-75.3	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-349.606	-348.711	-302.93	-255.531	-207.175	-158.263	-109.067	-59.764	-10.467	38.744	87.821	136.729	185.463	234.005
C(F)OC(C)(C)	3181	92.1134	C4H9FO	2-(fluoromethoxy)propane	15	6	InChI=1S/C4H9FO/c1-4(2)6-3-5/h4H,3H2,1-2H3	InChIKey=DIRQDICNCZGXME-UHFFFAOYSA-N	33.8	Pred	-112.21	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-346.282	-345.383	-299.271	-251.522	-202.799	-153.514	-103.948	-54.27	-4.6	44.99	94.437	143.717	192.817	241.726
COC(C(F)C)	3182	92.1134	C4H9FO	2-fluoro-1-methoxypropane	15	6	InChI=1S/C4H9FO/c1-4(5)3-6-2/h4H,3H2,1-2H3	InChIKey=IINJUNCYXOVPGN-UHFFFAOYSA-N	33.8	Pred	-112.21	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-321.199	-320.32	-275.398	-228.839	-181.3	-133.198	-84.81	-36.304	12.192	60.605	108.878	156.99	204.922	252.659
COC(F)(C)(C)	3183	92.1134	C4H9FO	2-fluoro-2-methoxypropane	15	6	InChI=1S/C4H9FO/c1-4(2,5)6-3/h1-3H3	InChIKey=BPRTUWKUJRPYLH-UHFFFAOYSA-N	23.27	Pred	-106.58	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-376.806	-375.901	-329.717	-282.028	-233.449	-184.372	-135.048	-85.644	-36.265	13.016	62.144	111.102	159.87	208.442
OCC(F)(C)(C)	3184	92.1134	C4H9FO	2-fluoro-2-methylpropan-1-ol	15	6	InChI=1S/C4H9FO/c1-4(2,5)3-6/h6H,3H2,1-2H3	InChIKey=VQDNMKWCOYVVJH-UHFFFAOYSA-N	92.36	Pred	-67.11	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-370.924	-370.013	-323.408	-275.315	-226.337	-176.867	-127.149	-77.349	-27.57	22.106	71.633	120.993	170.162	219.143
OC(C(F)CC)	3185	92.1134	C4H9FO	2-fluorobutan-1-ol	15	6	InChI=1S/C4H9FO/c1-2-4(5)3-6/h4,6H,2-3H2,1H3	InChIKey=BLYSPQXGKZNMJA-UHFFFAOYSA-N	101.93	Pred	-73.03	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-362.672	-361.784	-316.182	-268.958	-220.762	-172.014	-122.983	-73.837	-24.7	24.355	73.271	122.024	170.599	218.987
OC(F)(C)(CC)	3186	92.1134	C4H9FO	2-fluorobutan-2-ol	15	6	InChI=1S/C4H9FO/c1-3-4(2,5)6/h6H,3H2,1-2H3	InChIKey=YGSHXHJSEUEFDZ-UHFFFAOYSA-N	72.87	Pred	-72.8	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-417.01	-416.111	-370.205	-322.807	-274.529	-225.756	-176.745	-127.658	-78.595	-29.635	19.178	67.822	116.279	164.53
OCC(C)(CF)	3187	92.1134	C4H9FO	3-fluoro-2-methylpropan-1-ol	15	6	InChI=1S/C4H9FO/c1-4(2-5)3-6/h4,6H,2-3H2,1H3	InChIKey=HRPXBIFMRWNHRU-UHFFFAOYSA-N	101.93	Pred	-73.03	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-336.374	-335.471	-289.312	-241.535	-192.796	-143.499	-93.926	-44.24	5.445	55.038	104.499	153.797	202.912	251.832
OC(CC(F)C)	3188	92.1134	C4H9FO	3-fluorobutan-1-ol	15	6	InChI=1S/C4H9FO/c1-4(5)2-3-6/h4,6H,2-3H2,1H3	InChIKey=YSAZHINBXCWZTE-UHFFFAOYSA-N	101.93	Pred	-73.03	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-358.836	-357.946	-312.18	-264.817	-216.497	-167.631	-118.485	-69.233	-19.989	29.173	78.189	127.049	175.72	224.204
OC(C)(C(F)C)	3189	92.1134	C4H9FO	3-fluorobutan-2-ol	15	6	InChI=1S/C4H9FO/c1-3(5)4(2)6/h3-4,6H,1-2H3	InChIKey=KUOMEPXVIPTJJX-UHFFFAOYSA-N	79.36	Pred	-87.12	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-367.121	-366.224	-320.266	-272.78	-224.389	-175.482	-126.321	-77.065	-27.83	21.305	70.295	119.121	167.769	216.208
OC(CCCF)	3190	92.1134	C4H9FO	4-fluorobutan-1-ol	15	6	InChI=1S/C4H9FO/c5-3-1-2-4-6/h6H,1-4H2	InChIKey=SHOBGSRUFRALBO-UHFFFAOYSA-N	85	Exp	-61.36	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-340.778	-339.912	-295.475	-249.341	-202.194	-154.46	-106.422	-58.257	-10.084	38.006	85.972	133.777	181.41	228.852
OC(C)(CCF)	3191	92.1134	C4H9FO	4-fluorobutan-2-ol	15	6	InChI=1S/C4H9FO/c1-4(6)2-3-5/h4,6H,2-3H2,1H3	InChIKey=PEAJLEGVRQOZNV-UHFFFAOYSA-N	94.14	Pred	-75.3	Pred	N		4	9	0	0	0	0	1	0	0	0	1	0	0	0	0	-356.873	-355.992	-310.885	-264.181	-216.523	-168.321	-119.842	-71.257	-22.681	25.807	74.157	122.341	170.35	218.161
S=C(N)NO	3192	92.116	CH4N2OS	1-hydroxythiourea	9	5	InChI=1S/CH4N2OS/c2-1(5)3-4/h4H,(H3,2,3,5)	InChIKey=QFUVRXBMUCPEMV-UHFFFAOYSA-N	281.47	Pred	69.91	Pred	N		1	4	0	0	0	0	0	0	0	2	1	0	1	0	0	76.919	77.464	105.208	134.368	164.217	194.443	224.867	256.461	292.95	329.302	365.498	401.536	437.42	473.133
NC(=O)NS	3193	92.116	CH4N2OS	1-mercaptourea	9	5	InChI=1S/CH4N2OS/c2-1(4)3-5/h5H,(H3,2,3,4)	InChIKey=SSGGNFYQMRDXFH-UHFFFAOYSA-N	226.24	Pred	38.69	Pred	N		1	4	0	0	0	0	0	0	0	2	1	0	1	0	0	-70.788	-70.248	-42.659	-13.735	15.832	45.742	75.828	107.07	143.204	179.188	215.003	250.663	286.16	321.493
NNC(C)(CF)	3194	92.1174	C3H9FN2	(1-fluoropropan-2-yl)hydrazine	15	6	InChI=1S/C3H9FN2/c1-3(2-4)6-5/h3,6H,2,5H2,1H3	InChIKey=QPWMPCFDUIOFHG-UHFFFAOYSA-N	96.55	Pred	-42.68	Pred	N		3	9	0	0	0	0	1	0	0	2	0	0	0	0	0	-33.012	-31.926	23.711	81.123	139.584	198.627	257.953	317.369	376.755	436.016	495.104	553.996	612.667	671.101
NNC(F)(CC)	3195	92.1174	C3H9FN2	(1-fluoropropyl)hydrazine	15	6	InChI=1S/C3H9FN2/c1-2-3(4)6-5/h3,6H,2,5H2,1H3	InChIKey=LNMAEIJQRQUODD-UHFFFAOYSA-N	96.55	Pred	-42.68	Pred	N		3	9	0	0	0	0	1	0	0	2	0	0	0	0	0	-65.638	-64.556	-9.136	48.037	106.231	164.992	224.024	283.13	342.199	401.135	459.898	518.457	576.788	634.894
NNC(F)(C)(C)	3196	92.1174	C3H9FN2	(2-fluoropropan-2-yl)hydrazine	15	6	InChI=1S/C3H9FN2/c1-3(2,4)6-5/h6H,5H2,1-2H3	InChIKey=VIJPZCSSLVKPMN-UHFFFAOYSA-N	86.9	Pred	-36.79	Pred	N		3	9	0	0	0	0	1	0	0	2	0	0	0	0	0	-87.378	-86.28	-30.46	26.98	85.352	144.227	203.324	262.469	321.554	380.488	439.237	497.766	556.075	614.136
NNC(C(F)C)	3197	92.1174	C3H9FN2	(2-fluoropropyl)hydrazine	15	6	InChI=1S/C3H9FN2/c1-3(4)2-6-5/h3,6H,2,5H2,1H3	InChIKey=YNHUSQCAXHILFM-UHFFFAOYSA-N	96.55	Pred	-42.68	Pred	N		3	9	0	0	0	0	1	0	0	2	0	0	0	0	0	-55.774	-54.692	0.557	57.579	115.646	174.304	233.24	292.267	351.259	410.136	468.837	527.342	585.622	643.67
NNC(CCF)	3198	92.1174	C3H9FN2	(3-fluoropropyl)hydrazine	15	6	InChI=1S/C3H9FN2/c4-2-1-3-6-5/h6H,1-3,5H2	InChIKey=YDWPRPIDTVBXHJ-UHFFFAOYSA-N	110.94	Pred	-30.98	Pred	N		3	9	0	0	0	0	1	0	0	2	0	0	0	0	0	-34.728	-33.657	21.326	78.171	136.118	194.691	253.573	312.563	371.535	430.393	489.086	547.591	605.873	663.938
CN(C(F)(C))N	3199	92.1174	C3H9FN2	1-(1-fluoroethyl)-1-methylhydrazine	15	6	InChI=1S/C3H9FN2/c1-3(4)6(2)5/h3H,5H2,1-2H3	InChIKey=DTBNGHYCWVZEQX-UHFFFAOYSA-N	74.5	Pred	-59.22	Pred	N		3	9	0	0	0	0	1	0	0	2	0	0	0	0	0	-45.533	-44.438	11.673	69.464	128.224	187.512	247.032	306.614	366.132	425.514	484.704	543.679	602.429	660.936
CNNC(F)(C)	3200	92.1174	C3H9FN2	1-(1-fluoroethyl)-2-methylhydrazine	15	6	InChI=1S/C3H9FN2/c1-3(4)6-5-2/h3,5-6H,1-2H3	InChIKey=AEZHURISGPPGFW-UHFFFAOYSA-N	77.38	Pred	-63.58	Pred	N		3	9	0	0	0	0	1	0	0	2	0	0	0	0	0	-45.697	-44.635	9.732	65.864	123.024	180.749	238.748	296.821	354.846	412.748	470.466	527.981	585.273	642.326
CN(C(CF))N	3201	92.1174	C3H9FN2	1-(2-fluoroethyl)-1-methylhydrazine	15	6	InChI=1S/C3H9FN2/c1-6(5)3-2-4/h2-3,5H2,1H3	InChIKey=IAZGGRMEMVVKKI-UHFFFAOYSA-N	89.39	Pred	-47.37	Pred	N		3	9	0	0	0	0	1	0	0	2	0	0	0	0	0	-18.05	-16.985	37.537	93.833	151.166	209.074	267.254	325.52	383.746	441.844	499.765	557.477	614.972	672.227
CNNC(CF)	3202	92.1174	C3H9FN2	1-(2-fluoroethyl)-2-methylhydrazine	15	6	InChI=1S/C3H9FN2/c1-5-6-3-2-4/h5-6H,2-3H2,1H3	InChIKey=VYSBVQCTNPYTLT-UHFFFAOYSA-N	92.2	Pred	-51.75	Pred	N		3	9	0	0	0	0	1	0	0	2	0	0	0	0	0	-18.484	-17.415	37.349	93.975	151.694	210.033	268.663	327.398	386.109	444.699	503.121	561.337	619.338	677.11
CN(C(F))NC	3203	92.1174	C3H9FN2	1-(fluoromethyl)-1,2-dimethylhydrazine	15	6	InChI=1S/C3H9FN2/c1-5-6(2)3-4/h5H,3H2,1-2H3	InChIKey=TYFQLRATRLJCCO-UHFFFAOYSA-N	70.01	Pred	-68.33	Pred	N		3	9	0	0	0	0	1	0	0	2	0	0	0	0	0	-11.837	-10.743	45.162	102.835	161.536	220.8	280.322	339.914	399.458	458.865	518.085	577.098	635.882	694.421
C(F)N(C(C))N	3204	92.1174	C3H9FN2	1-ethyl-1-(fluoromethyl)hydrazine	15	6	InChI=1S/C3H9FN2/c1-2-6(5)3-4/h2-3,5H2,1H3	InChIKey=VODRFJROOXDEBV-UHFFFAOYSA-N	89.39	Pred	-47.37	Pred	N		3	9	0	0	0	0	1	0	0	2	0	0	0	0	0	-18.419	-17.335	38.135	95.373	153.651	212.498	271.619	330.815	389.975	449.009	507.86	566.5	624.928	683.114
C(F)NNC(C)	3205	92.1174	C3H9FN2	1-ethyl-2-(fluoromethyl)hydrazine	15	6	InChI=1S/C3H9FN2/c1-2-5-6-3-4/h5-6H,2-3H2,1H3	InChIKey=MCSSWRVRCHSOFD-UHFFFAOYSA-N	92.2	Pred	-51.75	Pred	N		3	9	0	0	0	0	1	0	0	2	0	0	0	0	0	-34.389	-33.301	22.23	79.609	138.057	197.107	256.443	315.865	375.258	434.525	493.613	552.499	611.164	669.592
CN(C)NC(F)	3206	92.1174	C3H9FN2	2-(fluoromethyl)-1,1-dimethylhydrazine	15	6	InChI=1S/C3H9FN2/c1-6(2)5-3-4/h5H,3H2,1-2H3	InChIKey=QXYHYADHNLWTFN-UHFFFAOYSA-N	70.01	Pred	-68.33	Pred	N		3	9	0	0	0	0	1	0	0	2	0	0	0	0	0	-18.374	-17.295	37.954	94.958	152.987	211.564	270.401	329.301	388.153	446.863	505.384	563.7	621.786	679.622
CSC(F)=C	3207	92.1314	C3H5FS	(1-fluorovinyl)(methyl)sulfane	10	5	InChI=1S/C3H5FS/c1-3(4)5-2/h1H2,2H3	InChIKey=VZPHPVNKTSNSJS-UHFFFAOYSA-N	61.85	Pred	-103.93	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-108.941	-108.645	-93.322	-76.464	-58.77	-40.552	-22.011	-2.177	22.667	47.459	72.185	96.828	121.392	145.859
CSC=C(F)	3208	92.1314	C3H5FS	(2-fluorovinyl)(methyl)sulfane	10	5	InChI=1S/C3H5FS/c1-5-3-2-4/h2-3H,1H3	InChIKey=CADNNZSOQRVIHZ-UHFFFAOYSA-N	78.32	Pred	-93.8	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-101.95	-101.658	-86.386	-69.539	-51.822	-33.567	-14.969	4.934	29.848	54.726	79.532	104.263	128.907	153.463
C(F)SC=C	3209	92.1314	C3H5FS	(fluoromethyl)(vinyl)sulfane	10	5	InChI=1S/C3H5FS/c1-2-5-3-4/h2H,1,3H2	InChIKey=VILMOIFDEBCLSG-UHFFFAOYSA-N	68.75	Pred	-94.94	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-64.339	-64.041	-48.291	-30.913	-12.634	6.207	25.403	45.91	71.447	96.942	122.382	147.744	173.023	198.215
SC(F)(C1)(C1)	3210	92.1314	C3H5FS	1-fluorocyclopropane-1-thiol	10	5	InChI=1S/C3H5FS/c4-3(5)1-2-3/h5H,1-2H2	InChIKey=CIOKRBWVOPLIQP-UHFFFAOYSA-N	76.69	Pred	-69.79	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-78.258	-77.931	-60.686	-41.813	-22.058	-1.763	18.863	40.787	67.713	94.592	121.401	148.12	174.758	201.298
SC(F)(C=C)	3211	92.1314	C3H5FS	1-fluoroprop-2-ene-1-thiol	10	5	InChI=1S/C3H5FS/c1-2-3(4)5/h2-3,5H,1H2	InChIKey=BMFFKIJDVJJCMH-UHFFFAOYSA-N	68.68	Pred	-101.43	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-96.453	-96.147	-80.202	-62.682	-44.3	-25.385	-6.123	14.433	40.002	65.53	90.986	116.365	141.655	166.858
FCC1CS1	3212	92.1314	C3H5FS	2-(fluoromethyl)thiirane	10	5	InChI=1S/C3H5FS/c4-1-3-2-5-3/h3H,1-2H2	InChIKey=VJGWFIRASNSXFU-UHFFFAOYSA-N	72.17	Pred	-62.57	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-62.471	-62.148	-45.158	-26.391	-6.645	13.714	34.456	56.53	83.629	110.704	137.726	164.67	191.537	218.319
FC1(C)CS1	3213	92.1314	C3H5FS	2-fluoro-2-methylthiirane	10	5	InChI=1S/C3H5FS/c1-3(4)2-5-3/h2H2,1H3	InChIKey=OUEOSTJSULOGNS-UHFFFAOYSA-N	58.82	Pred	-54.51	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-95.261	-94.951	-78.539	-60.48	-41.509	-21.979	-2.093	19.094	45.302	71.463	97.57	123.589	149.531	175.377
FC1C(C)S1	3214	92.1314	C3H5FS	2-fluoro-3-methylthiirane	10	5	InChI=1S/C3H5FS/c1-2-3(4)5-2/h2-3H,1H3	InChIKey=YSAGLSBSQBRJMR-UHFFFAOYSA-N	64.87	Pred	-66.82	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-73.394	-73.067	-55.969	-37.163	-17.412	2.927	23.638	45.664	72.722	99.747	126.71	153.597	180.41	207.127
SC(C1)(C1F)	3215	92.1314	C3H5FS	2-fluorocyclopropane-1-thiol	10	5	InChI=1S/C3H5FS/c4-2-1-3(2)5/h2-3,5H,1H2	InChIKey=MIHIVKLIRQXSAK-UHFFFAOYSA-N	82.58	Pred	-82.14	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-63.726	-63.398	-46.224	-27.382	-7.634	12.671	33.319	55.266	82.228	109.144	135.991	162.751	189.43	216.015
SC(C(F)=C)	3216	92.1314	C3H5FS	2-fluoroprop-2-ene-1-thiol	10	5	InChI=1S/C3H5FS/c1-3(4)2-5/h5H,1-2H2	InChIKey=FPHLSWGRXAQUDA-UHFFFAOYSA-N	76.94	Pred	-98.5	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-118.772	-118.466	-102.559	-85.082	-66.756	-47.892	-28.698	-8.21	17.285	42.742	68.12	93.423	118.635	143.755
FC1SCC1	3217	92.1314	C3H5FS	2-fluorothietane	10	5	InChI=1S/C3H5FS/c4-3-1-2-5-3/h3H,1-2H2	InChIKey=CRMCGLWHWRPYOB-UHFFFAOYSA-N	74.46	Pred	-63.66	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-119.077	-118.74	-100.927	-81.291	-60.645	-39.373	-17.708	5.289	33.32	61.321	89.276	117.149	144.953	172.666
SC(C=CF)	3218	92.1314	C3H5FS	3-fluoroprop-2-ene-1-thiol	10	5	InChI=1S/C3H5FS/c4-2-1-3-5/h1-2,5H,3H2	InChIKey=FGKJVFATCJQEOW-UHFFFAOYSA-N	93.06	Pred	-88.47	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-105.651	-105.35	-89.488	-72.028	-53.679	-34.777	-15.525	5.035	30.616	56.158	81.634	107.037	132.35	157.579
FC1CSC1	3219	92.1314	C3H5FS	3-fluorothietane	10	5	InChI=1S/C3H5FS/c4-3-1-5-2-3/h3H,1-2H2	InChIKey=SONJZGIZPLLFQG-UHFFFAOYSA-N	74.46	Pred	-63.66	Pred	N		3	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-120.919	-120.583	-102.646	-82.882	-62.113	-40.727	-18.949	4.154	32.291	60.397	88.449	116.426	144.321	172.128
F[Si]1(O)CC1	3220	92.1444	C2H5FOSi	1-fluorosiliran-1-ol	10	5	InChI=1S/C2H5FOSi/c3-5(4)1-2-5/h4H,1-2H2	InChIKey=GERCYUKDBNJWIE-UHFFFAOYSA-N	64.5	Pred	-30.45	Pred	N		2	5	0	0	0	0	1	0	0	0	1	0	0	0	1	-624.383	-623.901	-599.161	-573.669	-547.757	-521.632	-495.402	-469.151	-442.911	-416.735	-390.623	-364.591	-338.647	-312.79
SCC(C)O	3221	92.156	C3H8OS	1-mercaptopropan-2-ol	13	5	InChI=1S/C3H8OS/c1-3(4)2-5/h3-5H,2H2,1H3	InChIKey=FETFXNFGOYOOSP-UHFFFAOYSA-N	149.02	Pred	-46.98	Pred	N		3	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-164.91	-164.257	-130.614	-94.917	-58.111	-20.65	17.186	56.299	100.37	144.331	188.139	231.771	275.235	318.503
OCCSC	3222	92.156	C3H8OS	2-(methylthio)ethan-1-ol	13	5	InChI=1S/C3H8OS/c1-5-3-2-4/h4H,2-3H2,1H3	InChIKey=WBBPRCNXBQTYLF-UHFFFAOYSA-N	156.19	Pred	-38.42	Pred	Y	(The Good Scents Company , Schulz and Dickschat 2007, Wishart et al. 2013)	3	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-135.101	-134.468	-101.8	-67.076	-31.228	5.277	42.157	80.32	123.454	166.471	209.336	252.043	294.561	336.904
SC(C)CO	3223	92.156	C3H8OS	2-mercaptopropan-1-ol	13	5	InChI=1S/C3H8OS/c1-3(5)2-4/h3-5H,2H2,1H3	InChIKey=QNNVICQPXUUBSN-UHFFFAOYSA-N	156.12	Pred	-44.91	Pred	N		3	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-157.664	-156.998	-122.643	-86.236	-48.709	-10.524	28.041	67.887	112.7	157.399	201.95	246.332	290.54	334.558
SCCOC	3224	92.156	C3H8OS	2-methoxyethane-1-thiol	13	5	InChI=1S/C3H8OS/c1-4-2-3-5/h5H,2-3H2,1H3	InChIKey=VHXDADVHQVXSKC-UHFFFAOYSA-N	108.25	Pred	-70.68	Pred	N		3	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-106.584	-105.928	-72.013	-35.944	1.313	39.268	77.631	117.294	161.93	206.459	250.844	295.068	339.115	382.975
SCCCO	3225	92.156	C3H8OS	3-mercaptopropan-1-ol	13	5	InChI=1S/C3H8OS/c4-2-1-3-5/h4-5H,1-3H2	InChIKey=SHLSSLVZXJBVHE-UHFFFAOYSA-N	169.11	Pred	-33.62	Pred	Y	(39, 74) (Burdock and Fenaroli 2010, Gu et al. 2013)	3	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-150.222	-149.559	-115.27	-78.852	-41.271	-2.999	35.669	75.632	120.57	165.401	210.094	254.619	298.968	343.135
CCCSO	3226	92.156	C3H8OS	propylsulfanol	13	5	InChI=1S/C3H8OS/c1-2-3-5-4/h4H,2-3H2,1H3	InChIKey=LYNBNVDYPNEWHG-UHFFFAOYSA-N	171.98	Pred	-33.81	Pred	Y	(Wishart et al. 2013)	3	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-115.451	-114.808	-81.617	-46.351	-9.955	27.119	64.577	103.327	147.051	190.665	234.136	277.446	320.578	363.54
N=S(=N)(C)C	3231	92.16	C2H8N2S	dimethyl-lambda6-sulfanediimine	13	5	InChI=1S/C2H8N2S/c1-5(2,3)4/h3-4H,1-2H3	InChIKey=YVEUHSWFOYPLLX-UHFFFAOYSA-N	184.11	Pred	2.6	Pred	N		2	8	0	0	0	0	0	0	0	2	0	0	1	0	0	314.957	315.747	356.367	398.834	442.22	486.081	530.158	575.376	625.446	675.293	724.903	774.268	823.379	872.24
S1CSC1	3232	92.174	C2H4S2	1,3-dithietane	8	4	InChI=1S/C2H4S2/c1-3-2-4-1/h1-2H2	InChIKey=ITXACGPMGJCSKF-UHFFFAOYSA-N	121.41	Pred	-15.04	Pred	Y	(Schulz and Dickschat 2007, Dickschat 2014)	2	4	0	0	0	0	0	0	0	0	0	0	2	0	0	103.531	103.637	109.746	118.165	127.775	138.128	148.976	162.345	185.724	209.055	232.322	255.515	278.633	301.68
S=C(S)C	3233	92.174	C2H4S2	ethanedithioic acid	8	4	InChI=1S/C2H4S2/c1-2(3)4/h1H3,(H,3,4)	InChIKey=ZEUUVJSRINKECZ-UHFFFAOYSA-N	139.35	Pred	-38.98	Pred	N		2	4	0	0	0	0	0	0	0	0	0	0	2	0	0	78.205	78.245	81.008	85.927	91.977	98.726	105.963	115.7	135.436	155.126	174.744	194.289	213.753	233.142
SC=CS	3235	92.174	C2H4S2	ethene-1,2-dithiol	8	4	InChI=1S/C2H4S2/c3-1-2-4/h1-4H	InChIKey=RLYTZHQLDITXLO-UHFFFAOYSA-N	148.04	Pred	-60.12	Pred	N		2	4	0	0	0	0	0	0	0	0	0	0	2	0	0	70.114	70.175	73.968	79.864	86.847	94.52	102.66	113.29	133.917	154.488	174.987	195.403	215.751	236.011
F[Si](C)(C)C	3236	92.1884	C3H9FSi	fluorotrimethylsilane	14	5	InChI=1S/C3H9FSi/c1-5(2,3)4/h1-3H3	InChIKey=CTIKAHQFRQTTAY-UHFFFAOYSA-N	17	Exp	-74	Exp	N		3	9	0	0	0	0	1	0	0	0	0	0	0	0	1	-465.914	-465.202	-428.691	-390.922	-352.426	-313.523	-274.427	-235.27	-196.139	-157.102	-118.191	-79.422	-40.815	-2.369
ClC(C1)=C1F	3238	92.4974	C3H2ClF	1-chloro-2-fluorocycloprop-1-ene	7	5	InChI=1S/C3H2ClF/c4-2-1-3(2)5/h1H2	InChIKey=CXDRNILZNRQNDN-UHFFFAOYSA-N	46.45	Pred	-78.82	Pred	N		3	2	0	0	0	1	1	0	0	0	0	0	0	0	0	126.439	126.56	132.821	139.39	146.165	153.091	160.125	167.221	174.365	181.541	188.732	195.934	203.134	210.336
ClC1=CC1F	3239	92.4974	C3H2ClF	1-chloro-3-fluorocycloprop-1-ene	7	5	InChI=1S/C3H2ClF/c4-2-1-3(2)5/h1,3H	InChIKey=HMAJTLZPDFMGAR-UHFFFAOYSA-N	41.13	Pred	-88.75	Pred	N		3	2	0	0	0	1	1	0	0	0	0	0	0	0	0	93.946	94.068	100.486	107.222	114.165	121.256	128.434	135.676	142.959	150.263	157.58	164.894	172.216	179.532
C(F)(C#CCl)	3240	92.4974	C3H2ClF	1-chloro-3-fluoroprop-1-yne	7	5	InChI=1S/C3H2ClF/c4-2-1-3-5/h3H2	InChIKey=KZXUVJTXOSVQPL-UHFFFAOYSA-N	54.32	Pred	-47.46	Pred	N		3	2	0	0	0	1	1	0	0	0	0	0	0	0	0	60.421	60.532	66.162	72.096	78.252	84.568	91.002	97.513	104.086	110.7	117.325	123.975	130.631	137.284
FC1=CC1Cl	3241	92.4974	C3H2ClF	3-chloro-1-fluorocycloprop-1-ene	7	5	InChI=1S/C3H2ClF/c4-2-1-3(2)5/h1-2H	InChIKey=JQCBSIGRCIMONN-UHFFFAOYSA-N	57.5	Pred	-83.97	Pred	N		3	2	0	0	0	1	1	0	0	0	0	0	0	0	0	89.617	89.741	96.054	102.591	109.277	116.063	122.915	129.807	136.722	143.643	150.568	157.49	164.403	171.308
C(Cl)(C#CF)	3242	92.4974	C3H2ClF	3-chloro-1-fluoroprop-1-yne	7	5	InChI=1S/C3H2ClF/c4-2-1-3-5/h2H2	InChIKey=XMJLJNFILJYBPG-UHFFFAOYSA-N	83.97	Pred	-38.81	Pred	N		3	2	0	0	0	1	1	0	0	0	0	0	0	0	0	59.854	59.958	65.446	71.186	77.113	83.174	89.338	95.568	101.852	108.172	114.507	120.854	127.211	133.567
ClC1(F)C=C1	3243	92.4974	C3H2ClF	3-chloro-3-fluorocycloprop-1-ene	7	5	InChI=1S/C3H2ClF/c4-3(5)1-2-3/h1-2H	InChIKey=AYHVEXCFBZJDTL-UHFFFAOYSA-N	31.85	Pred	-85.77	Pred	N		3	2	0	0	0	1	1	0	0	0	0	0	0	0	0	66.06	66.193	72.878	79.841	86.982	94.234	101.561	108.933	116.339	123.763	131.188	138.611	146.033	153.446
C(Cl)(F)(C#C)	3244	92.4974	C3H2ClF	3-chloro-3-fluoroprop-1-yne	7	5	InChI=1S/C3H2ClF/c1-2-3(4)5/h1,3H	InChIKey=HWLJTYCNOFTUSJ-UHFFFAOYSA-N	45.45	Pred	-87.12	Pred	N		3	2	0	0	0	1	1	0	0	0	0	0	0	0	0	17.811	17.927	23.927	30.18	36.608	43.166	49.805	56.506	63.244	70.016	76.795	83.583	90.374	97.164
ClCOC=C	3245	92.522	C3H5ClO	(chloromethoxy)ethene	10	5	InChI=1S/C3H5ClO/c1-2-5-3-4/h2H,1,3H2	InChIKey=STZUMARNGFQGPH-UHFFFAOYSA-N	87.46	Pred	-80.9	Pred	N		3	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-56.34	-55.88	-32.3	-7.874	17.051	42.27	67.641	93.08	118.515	143.919	169.262	194.524	219.702	244.781
COC(Cl)=C	3246	92.522	C3H5ClO	1-chloro-1-methoxyethene	10	5	InChI=1S/C3H5ClO/c1-3(4)5-2/h1H2,2H3	InChIKey=FGHGCTWNWNRCIS-UHFFFAOYSA-N	50.95	Pred	-98.54	Pred	N		3	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-79.026	-78.561	-54.688	-30.031	-4.914	20.472	45.993	71.575	97.149	122.682	148.148	173.537	198.838	224.041
COC=CCl	3247	92.522	C3H5ClO	1-chloro-2-methoxyethene	10	5	InChI=1S/C3H5ClO/c1-5-3-2-4/h2-3H,1H3	InChIKey=QBMJPHAEZNVUOH-UHFFFAOYSA-N	67.67	Pred	-88.33	Pred	N		3	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-68.974	-68.52	-45.246	-21.149	3.439	28.327	53.365	78.473	103.589	128.664	153.681	178.621	203.474	228.235
OC1(CC1)Cl	3248	92.522	C3H5ClO	1-chlorocyclopropan-1-ol	10	5	InChI=1S/C3H5ClO/c4-3(5)1-2-3/h5H,1-2H2	InChIKey=CXGIZEJRTCXMCL-UHFFFAOYSA-N	100.62	Pred	-35.96	Pred	N		3	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-69.066	-68.577	-43.722	-18.074	8.02	34.367	60.835	87.349	113.845	140.29	166.661	192.946	219.145	245.24
OC(C=C)Cl	3249	92.522	C3H5ClO	1-chloroprop-2-en-1-ol	10	5	InChI=1S/C3H5ClO/c1-2-3(4)5/h2-3,5H,1H2	InChIKey=WSVPHWSCNWENKE-UHFFFAOYSA-N	117	Pred	-60.48	Pred	N		3	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-130.639	-130.17	-106.185	-81.443	-56.264	-30.824	-5.255	20.36	45.977	71.545	97.05	122.468	147.804	173.044
CC(CCl)=O	3250	92.522	C3H5ClO	1-chloropropan-2-one	10	5	InChI=1S/C3H5ClO/c1-3(5)2-4/h2H2,1H3	InChIKey=BULLHNJGPPOUOX-UHFFFAOYSA-N	119	Exp	-44.5	Exp	Y	(Kladi et al. 2004)	3	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-180.932	-180.482	-157.312	-133.307	-108.805	-84.012	-59.073	-34.068	-9.061	15.908	40.813	65.639	90.379	115.019
ClCC1CO1	3251	92.522	C3H5ClO	2-(chloromethyl)oxirane	10	5	InChI=1S/C3H5ClO/c4-1-3-2-5-3/h3H,1-2H2	InChIKey=BRLQWZUYTZBJKN-UHFFFAOYSA-N	116.11	Exp	-57.2	Exp	N		3	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-37.237	-36.762	-12.365	12.999	38.933	65.19	91.625	118.135	144.651	171.14	197.561	223.912	250.178	276.346
ClC1(C)CO1	3252	92.522	C3H5ClO	2-chloro-2-methyloxirane	10	5	InChI=1S/C3H5ClO/c1-3(4)2-5-3/h2H2,1H3	InChIKey=RRUZNUBGRZKRNR-UHFFFAOYSA-N	58.91	Pred	-65.26	Pred	N		3	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-52.564	-52.079	-27.291	-1.661	24.458	50.867	77.415	104.019	130.619	157.178	183.667	210.074	236.391	262.607
ClC1C(C)O1	3253	92.522	C3H5ClO	2-chloro-3-methyloxirane	10	5	InChI=1S/C3H5ClO/c1-2-3(4)5-2/h2-3H,1H3	InChIKey=LRWZZZWJMFNZIK-UHFFFAOYSA-N	78.59	Pred	-73.59	Pred	N		3	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-43.897	-43.412	-18.401	7.506	33.931	60.658	87.542	114.489	141.438	168.346	195.188	221.947	248.624	275.204
OC1CC1Cl	3254	92.522	C3H5ClO	2-chlorocyclopropan-1-ol	10	5	InChI=1S/C3H5ClO/c4-2-1-3(2)5/h2-3,5H,1H2	InChIKey=FPRZZQZXVVNHMP-UHFFFAOYSA-N	129.9	Pred	-41.48	Pred	N		3	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-64.891	-64.399	-39.255	-13.282	13.165	39.878	66.72	93.617	120.497	147.333	174.097	200.779	227.363	253.852
ClC1OCC1	3255	92.522	C3H5ClO	2-chlorooxetane	10	5	InChI=1S/C3H5ClO/c4-3-1-2-5-3/h3H,1-2H2	InChIKey=FYJAOEPOQBGVHD-UHFFFAOYSA-N	87.99	Pred	-70.48	Pred	N		3	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-76.456	-75.95	-49.912	-22.849	4.814	32.814	60.993	89.251	117.52	145.754	173.929	202.032	230.04	257.961
OCC(Cl)=C	3256	92.522	C3H5ClO	2-chloroprop-2-en-1-ol	10	5	InChI=1S/C3H5ClO/c1-3(4)2-5/h5H,1-2H2	InChIKey=OSCXYTRISGREIM-UHFFFAOYSA-N	117.47	Pred	-59.82	Pred	N		3	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-108.38	-107.917	-84.382	-60.091	-35.346	-10.34	14.8	39.989	65.181	90.328	115.412	140.411	165.323	190.145
O=CC(C)Cl	3257	92.522	C3H5ClO	2-chloropropanal	10	5	InChI=1S/C3H5ClO/c1-3(4)2-5/h2-3H,1H3	InChIKey=UAARVZGODBESIF-UHFFFAOYSA-N	97.72	Pred	-74.64	Pred	N		3	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-153.744	-153.283	-129.521	-104.928	-79.843	-54.47	-28.939	-3.351	22.243	47.8	73.292	98.71	124.031	149.258
ClC1COC1	3258	92.522	C3H5ClO	3-chlorooxetane	10	5	InChI=1S/C3H5ClO/c4-3-1-5-2-3/h3H,1-2H2	InChIKey=JHXMBKTYQFGDQM-UHFFFAOYSA-N	87.99	Pred	-70.48	Pred	N		3	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-61.905	-61.4	-35.405	-8.379	19.255	47.232	75.393	103.63	131.883	160.107	188.269	216.351	244.352	272.256
OC(C=CCl)	3259	92.522	C3H5ClO	3-chloroprop-2-en-1-ol	10	5	InChI=1S/C3H5ClO/c4-2-1-3-5/h1-2,5H,3H2	InChIKey=HJGHXDNIPAWLLE-UHFFFAOYSA-N	132.59	Pred	-50.09	Pred	N		3	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-103.898	-103.447	-80.498	-56.753	-32.529	-8.023	16.624	41.338	66.054	90.733	115.347	139.885	164.34	188.693
O=CCCCl	3260	92.522	C3H5ClO	3-chloropropanal	10	5	InChI=1S/C3H5ClO/c4-2-1-3-5/h3H,1-2H2	InChIKey=FFDNRFMIOVQZMT-UHFFFAOYSA-N	130	Exp	-20	Exp	N		3	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-150.999	-150.532	-126.448	-101.45	-75.899	-50.021	-23.967	2.167	28.315	54.433	80.494	106.483	132.387	158.193
ClC1=CS1	3261	92.54	C2HClS	2-chlorothiirene	5	4	InChI=1S/C2HClS/c3-2-1-4-2/h1H	InChIKey=LBMIEUCPERXWHF-UHFFFAOYSA-N	90.38	Pred	-39.46	Pred	N		2	1	0	0	0	1	0	0	0	0	0	0	1	0	0	244.523	244.385	237.662	231.806	226.402	221.306	216.445	212.858	214.305	215.774	217.255	218.751	220.262	221.779
CC(CCl)C	3262	92.566	C4H9Cl	1-chloro-2-methylpropane	14	5	InChI=1S/C4H9Cl/c1-4(2)3-5/h4H,3H2,1-2H3	InChIKey=QTBFPMKWQKYFLR-UHFFFAOYSA-N	68.5	Exp	-130.3	Exp	N		4	9	0	0	0	1	0	0	0	0	0	0	0	0	0	-22.728	-21.79	26.251	75.881	126.484	177.659	229.151	280.787	332.452	384.076	435.592	486.981	538.228	589.314
CCCCCl	3263	92.566	C4H9Cl	1-chlorobutane	14	5	InChI=1S/C4H9Cl/c1-2-3-4-5/h2-4H2,1H3	InChIKey=VFWCMGCRMGJXDK-UHFFFAOYSA-N	78.6	Exp	-123.1	Exp	N		4	9	0	0	0	1	0	0	0	0	0	0	0	0	0	-43.728	-43.002	-5.625	33.41	73.466	114.131	155.132	196.296	237.508	278.673	319.751	360.706	401.515	442.172
ClC(C)(C)C	3264	92.566	C4H9Cl	2-chloro-2-methylpropane	14	5	InChI=1S/C4H9Cl/c1-4(2,3)5/h1-3H3	InChIKey=NBRKLOOSMBRFMH-UHFFFAOYSA-N	50.9	Exp	-26	Exp	N		4	9	0	0	0	1	0	0	0	0	0	0	0	0	0	-62.162	-61.356	-20.03	22.749	66.406	110.584	155.035	199.608	244.188	288.713	333.119	377.393	421.518	465.474
CCC(C)Cl	3265	92.566	C4H9Cl	2-chlorobutane	14	5	InChI=1S/C4H9Cl/c1-3-4(2)5/h4H,3H2,1-2H3	InChIKey=BSPCSKHALVHRSR-UHFFFAOYSA-N	68	Exp	-140	Exp	N		4	9	0	0	0	1	0	0	0	0	0	0	0	0	0	-53.976	-53.255	-16.083	22.682	62.423	102.739	143.377	184.158	224.976	265.748	306.424	346.969	387.364	427.609
FB(F)N(C)C	3268	92.8838	C2H6BF2N	1,1-difluoro-N,N-dimethylboranamine	12	6	InChI=1S/C2H6BF2N/c1-6(2)3(4)5/h1-2H3	InChIKey=DXENZWIFINIZCM-UHFFFAOYSA-N	-4.53	Pred	-127.44	Pred	N		2	6	0	1	0	0	2	0	0	1	0	0	0	0	0	-765.367	-764.637	-727.316	-688.918	-649.873	-610.462	-570.867	-531.215	-491.583	-452.017	-412.554	-373.211	-333.993	-294.917
NC(F)(F)(C=C)	3271	93.0768	C3H5F2N	1,1-difluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5F2N/c1-2-3(4,5)6/h2H,1,6H2	InChIKey=PSMAOTYGXGLWMS-UHFFFAOYSA-N	40.1	Pred	-77.37	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-307.066	-306.433	-274.301	-241.335	-207.886	-174.172	-140.335	-106.464	-72.624	-38.849	-5.175	28.39	61.847	95.174
NC(F)(C1)(C1F)	3272	93.0768	C3H5F2N	1,2-difluorocyclopropan-1-amine	11	6	InChI=1S/C3H5F2N/c4-2-1-3(2,5)6/h2H,1,6H2	InChIKey=ITRLFLDHPAUOBK-UHFFFAOYSA-N	51.18	Pred	-55.66	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-218.586	-217.936	-184.73	-150.59	-115.926	-80.966	-45.879	-10.756	24.347	59.377	94.308	129.138	163.847	198.428
NC(F)(C(F)=C)	3273	93.0768	C3H5F2N	1,2-difluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5F2N/c1-2(4)3(5)6/h3H,1,6H2	InChIKey=OBISYYLWAVDSLB-UHFFFAOYSA-N	43.32	Pred	-92.12	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-268.29	-267.668	-235.807	-203.061	-169.798	-136.244	-102.548	-68.811	-35.097	-1.435	32.125	65.585	98.93	132.163
NC(F)(C=CF)	3274	93.0768	C3H5F2N	1,3-difluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5F2N/c4-2-1-3(5)6/h1-3H,6H2	InChIKey=UFGCNLLHSSOJQC-UHFFFAOYSA-N	60.22	Pred	-81.86	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-267.982	-267.354	-235.4	-202.505	-169.049	-135.274	-101.335	-67.348	-33.364	0.571	34.416	68.158	101.792	135.316
FC(F)C1CN1	3275	93.0768	C3H5F2N	2-(difluoromethyl)aziridine	11	6	InChI=1S/C3H5F2N/c4-3(5)2-1-6-2/h2-3,6H,1H2	InChIKey=PEHAHZGXJVLKKY-UHFFFAOYSA-N	55.7	Pred	-60.79	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-203.694	-203.056	-170.367	-136.56	-102.106	-67.286	-32.29	2.771	37.832	72.836	107.748	142.564	177.265	211.85
FC1(F)C(C)N1	3276	93.0768	C3H5F2N	2,2-difluoro-3-methylaziridine	11	6	InChI=1S/C3H5F2N/c1-2-3(4,5)6-2/h2,6H,1H3	InChIKey=PPRMTYYADNAXSK-UHFFFAOYSA-N	50.18	Pred	-45.07	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-213.833	-213.186	-180.104	-146.048	-111.437	-76.52	-41.454	-6.349	28.732	63.753	98.671	133.486	168.18	202.75
FC1(F)NCC1	3277	93.0768	C3H5F2N	2,2-difluoroazetidine	11	6	InChI=1S/C3H5F2N/c4-3(5)1-2-6-3/h6H,1-2H2	InChIKey=WROPAPHTEWTSOO-UHFFFAOYSA-N	59.97	Pred	-41.85	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-283.257	-282.588	-248.196	-212.701	-176.573	-140.096	-103.452	-66.749	-30.056	6.574	43.115	79.552	115.875	152.078
NC(C1)(C1(F)F)	3278	93.0768	C3H5F2N	2,2-difluorocyclopropan-1-amine	11	6	InChI=1S/C3H5F2N/c4-3(5)1-2(3)6/h2H,1,6H2	InChIKey=ZZZWPZNCTRVYMD-UHFFFAOYSA-N	51.18	Pred	-55.66	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-224.987	-224.347	-191.617	-157.957	-123.763	-89.279	-54.656	-19.991	14.659	49.235	83.722	118.096	152.368	186.51
FC1C(F)(C)N1	3279	93.0768	C3H5F2N	2,3-difluoro-2-methylaziridine	11	6	InChI=1S/C3H5F2N/c1-3(5)2(4)6-3/h2,6H,1H3	InChIKey=HPUZPGPBWNYYHE-UHFFFAOYSA-N	50.18	Pred	-45.07	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-200.11	-199.466	-166.544	-132.656	-98.219	-63.485	-28.613	6.288	41.165	75.971	110.676	145.267	179.742	214.09
FC1NCC1F	3280	93.0768	C3H5F2N	2,3-difluoroazetidine	11	6	InChI=1S/C3H5F2N/c4-2-1-6-3(2)5/h2-3,6H,1H2	InChIKey=PVUNXVAMKPTHKT-UHFFFAOYSA-N	66	Pred	-54.16	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-233.492	-232.824	-198.682	-163.376	-127.4	-91.049	-54.51	-17.905	18.701	55.251	91.711	128.073	164.325	200.453
NC(C1F)(C1F)	3281	93.0768	C3H5F2N	2,3-difluorocyclopropan-1-amine	11	6	InChI=1S/C3H5F2N/c4-1-2(5)3(1)6/h1-3H,6H2	InChIKey=WXLNCZVKOOLLNU-UHFFFAOYSA-N	57.29	Pred	-67.95	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-193.693	-193.043	-159.982	-125.942	-91.332	-56.405	-21.326	13.81	48.929	83.993	118.962	153.832	188.584	223.222
NC(C(F)=CF)	3282	93.0768	C3H5F2N	2,3-difluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5F2N/c4-1-3(5)2-6/h1H,2,6H2	InChIKey=SHLIWPPSNGDEJV-UHFFFAOYSA-N	68.58	Pred	-78.9	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-247.608	-246.997	-215.735	-183.549	-150.807	-117.74	-84.511	-51.223	-17.936	15.298	48.444	81.496	114.439	147.263
FC1CC(F)N1	3283	93.0768	C3H5F2N	2,4-difluoroazetidine	11	6	InChI=1S/C3H5F2N/c4-2-1-3(5)6-2/h2-3,6H,1H2	InChIKey=MMTXRPDWBWRCJV-UHFFFAOYSA-N	66	Pred	-54.16	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-246.694	-246.024	-211.788	-176.401	-140.361	-103.956	-67.375	-30.728	5.904	42.485	78.976	115.356	151.633	187.778
FC1(CF)CN1	3284	93.0768	C3H5F2N	2-fluoro-2-(fluoromethyl)aziridine	11	6	InChI=1S/C3H5F2N/c4-1-3(5)2-6-3/h6H,1-2H2	InChIKey=XGXWGJCGUJUSKX-UHFFFAOYSA-N	57.63	Pred	-40.78	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-181.559	-180.913	-147.98	-113.995	-79.399	-44.466	-9.372	25.775	60.912	95.986	130.963	165.842	200.601	235.231
FC1C(CF)N1	3285	93.0768	C3H5F2N	2-fluoro-3-(fluoromethyl)aziridine	11	6	InChI=1S/C3H5F2N/c4-1-2-3(5)6-2/h2-3,6H,1H2	InChIKey=UGFDNHCZPIFPLQ-UHFFFAOYSA-N	63.68	Pred	-53.08	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-173.928	-173.293	-140.891	-107.378	-73.224	-38.711	-4.019	30.739	65.49	100.19	134.797	169.297	203.695	237.966
FC1(F)CNC1	3286	93.0768	C3H5F2N	3,3-difluoroazetidine	11	6	InChI=1S/C3H5F2N/c4-3(5)1-6-2-3/h6H,1-2H2	InChIKey=QUHVRXKSQHIZNV-UHFFFAOYSA-N	59.97	Pred	-41.85	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-265.577	-264.907	-230.541	-195.045	-158.898	-122.386	-85.694	-48.942	-12.188	24.507	61.116	97.622	134.019	170.289
NC(C=C(F)F)	3287	93.0768	C3H5F2N	3,3-difluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5F2N/c4-3(5)1-2-6/h1H,2,6H2	InChIKey=NXDISQNMKXPILO-UHFFFAOYSA-N	68.58	Pred	-78.9	Pred	N		3	5	0	0	0	0	2	0	0	1	0	0	0	0	0	-274.185	-273.587	-242.955	-211.396	-179.282	-146.837	-114.222	-81.55	-48.877	-16.252	16.285	48.731	81.067	113.292
[O-][N+](=O)SC	3288	93.1	CH3NO2S	S-methyl nitrothioate	8	5	InChI=1S/CH3NO2S/c1-5-2(3)4/h1H3	InChIKey=VCCGBUKEASKHKV-UHFFFAOYSA-N	135.15	Pred	-14.43	Pred	N		1	3	0	0	0	0	0	0	0	1	2	0	1	0	0	65.641	66.085	88.819	112.809	137.406	162.331	187.432	213.699	244.869	275.917	306.828	337.607	368.252	398.764
NCOC(F)(C)	3289	93.1014	C3H8FNO	(1-fluoroethoxy)methanamine	14	6	InChI=1S/C3H8FNO/c1-3(4)6-2-5/h3H,2,5H2,1H3	InChIKey=NWHCPDQCLKMBFV-UHFFFAOYSA-N	76.17	Pred	-63.85	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-332.783	-331.847	-283.913	-234.498	-184.226	-133.484	-82.532	-31.523	19.436	70.277	120.951	171.445	221.737	271.818
NCOC(CF)	3290	93.1014	C3H8FNO	(2-fluoroethoxy)methanamine	14	6	InChI=1S/C3H8FNO/c4-1-2-6-3-5/h1-3,5H2	InChIKey=SVRJVTRASQDGHJ-UHFFFAOYSA-N	91.02	Pred	-52.01	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-271.662	-270.727	-222.807	-173.334	-122.952	-72.062	-20.932	30.268	81.432	132.489	183.392	234.109	284.636	334.952
NC(C)OC(F)	3291	93.1014	C3H8FNO	1-(fluoromethoxy)ethan-1-amine	14	6	InChI=1S/C3H8FNO/c1-3(5)6-2-4/h3H,2,5H2,1H3	InChIKey=KNCSYVGQYFTHHA-UHFFFAOYSA-N	76.17	Pred	-63.85	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-289.329	-288.376	-239.671	-189.504	-138.497	-87.036	-35.37	16.343	68.006	119.546	170.916	222.1	273.083	323.848
CNCOC(F)	3292	93.1014	C3H8FNO	1-(fluoromethoxy)-N-methylmethanamine	14	6	InChI=1S/C3H8FNO/c1-5-3-6-2-4/h5H,2-3H2,1H3	InChIKey=FMPFDMHWVNYQDL-UHFFFAOYSA-N	71.69	Pred	-72.96	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-280.595	-279.648	-231.047	-180.861	-129.756	-78.14	-26.281	25.65	77.542	129.32	180.94	232.383	283.621	334.654
NC(F)C(O)(C)	3293	93.1014	C3H8FNO	1-amino-1-fluoropropan-2-ol	14	6	InChI=1S/C3H8FNO/c1-2(6)3(4)5/h2-3,6H,5H2,1H3	InChIKey=QGDVDNJBPCQVSZ-UHFFFAOYSA-N	119.07	Pred	-39.53	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-331.86	-330.888	-281.172	-230.044	-178.112	-125.752	-73.2	-20.609	31.92	84.316	136.548	188.582	240.42	292.045
NCC(O)(F)(C)	3294	93.1014	C3H8FNO	1-amino-2-fluoropropan-2-ol	14	6	InChI=1S/C3H8FNO/c1-3(4,6)2-5/h6H,2,5H2,1H3	InChIKey=FHWVPOSMDXNRTH-UHFFFAOYSA-N	112.97	Pred	-25.1	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-360.466	-359.487	-309.494	-258.123	-205.968	-153.395	-100.644	-47.864	4.852	57.44	109.856	162.072	214.089	265.894
NCC(O)(CF)	3295	93.1014	C3H8FNO	1-amino-3-fluoropropan-2-ol	14	6	InChI=1S/C3H8FNO/c4-1-3(6)2-5/h3,6H,1-2,5H2	InChIKey=YNYGCUBTRXYATN-UHFFFAOYSA-N	132.95	Pred	-27.98	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-289.306	-288.355	-239.798	-189.762	-138.873	-87.518	-35.948	15.677	67.253	118.712	170.006	221.117	272.031	322.734
NC(F)(C)OC	3296	93.1014	C3H8FNO	1-fluoro-1-methoxyethan-1-amine	14	6	InChI=1S/C3H8FNO/c1-3(4,5)6-2/h5H2,1-2H3	InChIKey=GUPSQUCCTJNCHO-UHFFFAOYSA-N	66.22	Pred	-58.04	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-334.004	-333.056	-284.709	-235.057	-184.67	-133.896	-82.964	-32.021	18.847	69.578	120.123	170.467	220.615	270.535
CNC(F)OC	3297	93.1014	C3H8FNO	1-fluoro-1-methoxy-N-methylmethanamine	14	6	InChI=1S/C3H8FNO/c1-5-3(4)6-2/h3,5H,1-2H3	InChIKey=AJFOJOLDZYFTBA-UHFFFAOYSA-N	56.41	Pred	-84.92	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-286.267	-285.307	-236.19	-185.575	-134.103	-82.161	-30.011	22.19	74.337	126.363	178.22	229.888	281.352	332.602
CNCC(O)(F)	3298	93.1014	C3H8FNO	1-fluoro-2-(methylamino)ethan-1-ol	14	6	InChI=1S/C3H8FNO/c1-5-2-3(4)6/h3,5-6H,2H2,1H3	InChIKey=JJUIOLMJOJYHFO-UHFFFAOYSA-N	114.88	Pred	-48.55	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-313.673	-312.713	-263.772	-213.341	-162.059	-110.31	-58.353	-6.346	45.611	97.443	149.108	200.588	251.871	302.936
NC(F)COC	3299	93.1014	C3H8FNO	1-fluoro-2-methoxyethan-1-amine	14	6	InChI=1S/C3H8FNO/c1-6-2-3(4)5/h3H,2,5H2,1H3	InChIKey=QBTURNHCDFKRHY-UHFFFAOYSA-N	76.17	Pred	-63.85	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-278.285	-277.345	-229.323	-179.82	-129.47	-78.662	-27.639	23.437	74.461	125.362	176.099	226.647	277	327.14
C(F)NCOC	3300	93.1014	C3H8FNO	1-fluoro-N-(methoxymethyl)methanamine	14	6	InChI=1S/C3H8FNO/c1-6-3-5-2-4/h5H,2-3H2,1H3	InChIKey=NLQOYBLKNRZQMU-UHFFFAOYSA-N	71.69	Pred	-72.96	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-240.461	-239.505	-190.641	-140.218	-88.89	-37.068	14.991	67.111	119.19	171.152	222.949	274.559	325.974	377.182
C(F)NCC(O)	3301	93.1014	C3H8FNO	2-((fluoromethyl)amino)ethan-1-ol	14	6	InChI=1S/C3H8FNO/c4-3-5-1-2-6/h5-6H,1-3H2	InChIKey=OQWVOGRBKIQFTJ-UHFFFAOYSA-N	136.22	Pred	-34.82	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-289.367	-288.434	-240.779	-191.566	-141.455	-90.845	-40.008	10.895	61.753	112.501	163.088	213.489	263.692	313.695
NCCOC(F)	3302	93.1014	C3H8FNO	2-(fluoromethoxy)ethan-1-amine	14	6	InChI=1S/C3H8FNO/c4-3-6-2-1-5/h1-3,5H2	InChIKey=UQWKWXKNFGOKSK-UHFFFAOYSA-N	91.02	Pred	-52.01	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-273.511	-272.574	-224.693	-175.232	-124.857	-73.974	-22.848	28.348	79.512	130.563	181.46	232.174	282.69	333.001
NC(C)C(O)(F)	3303	93.1014	C3H8FNO	2-amino-1-fluoropropan-1-ol	14	6	InChI=1S/C3H8FNO/c1-2(5)3(4)6/h2-3,6H,5H2,1H3	InChIKey=WNNTUUMGJXWMNU-UHFFFAOYSA-N	119.07	Pred	-39.53	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-339.494	-338.527	-289.084	-238.204	-186.513	-134.381	-82.057	-29.688	22.621	74.805	126.815	178.643	230.266	281.676
NC(F)(C)C(O)	3304	93.1014	C3H8FNO	2-amino-2-fluoropropan-1-ol	14	6	InChI=1S/C3H8FNO/c1-3(4,5)2-6/h6H,2,5H2,1H3	InChIKey=RTGBIUHOHHEXAB-UHFFFAOYSA-N	131.28	Pred	-19.75	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-342.693	-341.717	-291.87	-240.699	-188.781	-136.474	-84.006	-31.526	20.886	73.158	125.251	177.147	228.836	280.308
NC(CF)C(O)	3305	93.1014	C3H8FNO	2-amino-3-fluoropropan-1-ol	14	6	InChI=1S/C3H8FNO/c4-1-3(5)2-6/h3,6H,1-2,5H2	InChIKey=GEJAIMZWZDAYCL-UHFFFAOYSA-N	140.26	Pred	-25.84	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-290.928	-289.962	-240.763	-190.072	-138.524	-86.508	-34.273	18.01	70.253	122.376	174.334	226.109	277.683	329.05
NC(CF)OC	3306	93.1014	C3H8FNO	2-fluoro-1-methoxyethan-1-amine	14	6	InChI=1S/C3H8FNO/c1-6-3(5)2-4/h3H,2,5H2,1H3	InChIKey=GITOEZFWDRZEGA-UHFFFAOYSA-N	76.17	Pred	-63.85	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-265.863	-264.917	-216.497	-166.621	-115.911	-64.743	-13.371	38.046	89.414	140.659	191.731	242.619	293.3	343.779
CNC(F)C(O)	3307	93.1014	C3H8FNO	2-fluoro-2-(methylamino)ethan-1-ol	14	6	InChI=1S/C3H8FNO/c1-5-3(4)2-6/h3,5-6H,2H2,1H3	InChIKey=BKQSRQMXJCYPRY-UHFFFAOYSA-N	122.42	Pred	-46.35	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-298.592	-297.627	-248.25	-197.387	-145.668	-93.488	-41.097	11.342	63.732	115.996	168.098	220.004	271.718	323.211
NCC(F)OC	3308	93.1014	C3H8FNO	2-fluoro-2-methoxyethan-1-amine	14	6	InChI=1S/C3H8FNO/c1-6-3(4)2-5/h3H,2,5H2,1H3	InChIKey=GMQQGFSYYDUNID-UHFFFAOYSA-N	76.17	Pred	-63.85	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-291.42	-290.457	-241.188	-190.422	-138.79	-86.684	-34.362	18.021	70.354	122.57	174.62	226.486	278.158	329.617
NCCC(O)(F)	3309	93.1014	C3H8FNO	3-amino-1-fluoropropan-1-ol	14	6	InChI=1S/C3H8FNO/c4-3(6)1-2-5/h3,6H,1-2,5H2	InChIKey=MVYLXTCWHQUYFS-UHFFFAOYSA-N	132.95	Pred	-27.98	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-332.469	-331.515	-282.788	-232.591	-181.551	-130.059	-78.35	-26.592	25.11	76.701	128.121	179.357	230.395	281.226
NCC(F)C(O)	3310	93.1014	C3H8FNO	3-amino-2-fluoropropan-1-ol	14	6	InChI=1S/C3H8FNO/c4-3(1-5)2-6/h3,6H,1-2,5H2	InChIKey=DTXCSCJRPZOOAQ-UHFFFAOYSA-N	140.26	Pred	-25.84	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-297.735	-296.775	-247.767	-197.291	-145.97	-94.184	-42.195	9.843	61.84	113.707	165.418	216.944	268.268	319.379
NC(F)CC(O)	3311	93.1014	C3H8FNO	3-amino-3-fluoropropan-1-ol	14	6	InChI=1S/C3H8FNO/c4-3(5)1-2-6/h3,6H,1-2,5H2	InChIKey=GHQUXOVFWCCWPU-UHFFFAOYSA-N	140.26	Pred	-25.84	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-328.762	-327.826	-279.972	-230.66	-180.516	-129.925	-79.125	-28.277	22.518	73.189	123.692	174.013	224.136	274.046
NC(F)OC(C)	3312	93.1014	C3H8FNO	ethoxyfluoromethanamine	14	6	InChI=1S/C3H8FNO/c1-2-6-3(4)5/h3H,2,5H2,1H3	InChIKey=RMAQXGZHWMSRFQ-UHFFFAOYSA-N	76.17	Pred	-63.85	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-319.492	-318.556	-270.708	-221.402	-171.259	-120.661	-69.864	-19.016	31.772	82.44	132.934	183.242	233.353	283.244
CN(O)C(C)F	3313	93.1014	C3H8FNO	N-(1-fluoroethyl)-N-methylhydroxylamine	14	6	InChI=1S/C3H8FNO/c1-3(4)5(2)6/h3,6H,1-2H3	InChIKey=WCAFQMWGCOIYFB-UHFFFAOYSA-N	189.96	Pred	-13.65	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-212.101	-211.132	-161.887	-111.24	-59.795	-7.929	44.121	96.199	148.207	200.091	251.79	303.302	354.601	405.689
FC(C)NOC	3314	93.1014	C3H8FNO	N-(1-fluoroethyl)-O-methylhydroxylamine	14	6	InChI=1S/C3H8FNO/c1-3(4)5-6-2/h3,5H,1-2H3	InChIKey=KZQSOQGGQLYEKX-UHFFFAOYSA-N	56.41	Pred	-84.92	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-194.718	-193.763	-145.072	-94.889	-43.859	7.626	59.319	111.059	162.744	214.298	265.687	316.878	367.873	418.654
FC(CC)NO	3315	93.1014	C3H8FNO	N-(1-fluoropropyl)hydroxylamine	14	6	InChI=1S/C3H8FNO/c1-2-3(4)5-6/h3,5-6H,2H2,1H3	InChIKey=SZWCTWNYXNMZKC-UHFFFAOYSA-N	139.21	Pred	-41.45	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-228.763	-227.813	-179.37	-129.439	-78.648	-27.392	24.077	75.604	127.082	178.447	229.641	280.647	331.465	382.064
FCCN(O)C	3316	93.1014	C3H8FNO	N-(2-fluoroethyl)-N-methylhydroxylamine	14	6	InChI=1S/C3H8FNO/c1-5(6)3-2-4/h6H,2-3H2,1H3	InChIKey=ADMOJYCBEHEBAS-UHFFFAOYSA-N	202.07	Pred	-2.61	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-181.425	-180.479	-131.957	-81.954	-31.101	20.21	71.732	123.304	174.819	226.215	277.441	328.476	379.314	429.934
FCCNOC	3317	93.1014	C3H8FNO	N-(2-fluoroethyl)-O-methylhydroxylamine	14	6	InChI=1S/C3H8FNO/c1-6-5-3-2-4/h5H,2-3H2,1H3	InChIKey=VMRAVKRBJKINJM-UHFFFAOYSA-N	71.69	Pred	-72.96	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-153.724	-152.764	-103.714	-53.099	-1.571	50.458	102.717	155.043	207.328	259.498	311.505	363.326	414.944	466.362
FC(C)CNO	3318	93.1014	C3H8FNO	N-(2-fluoropropyl)hydroxylamine	14	6	InChI=1S/C3H8FNO/c1-3(4)2-5-6/h3,5-6H,2H2,1H3	InChIKey=JZOSNTDMAGTFHT-UHFFFAOYSA-N	139.21	Pred	-41.45	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-220.261	-219.305	-170.472	-120.129	-68.911	-17.217	34.694	86.671	138.596	190.407	242.051	293.516	344.785	395.836
CN(OC)CF	3319	93.1014	C3H8FNO	N-(fluoromethyl)-N,O-dimethylhydroxylamine	14	6	InChI=1S/C3H8FNO/c1-5(3-4)6-2/h3H2,1-2H3	InChIKey=PMZPBBOMXIAWQJ-UHFFFAOYSA-N	48.82	Pred	-89.73	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-157.45	-156.493	-107.715	-57.45	-6.335	45.235	97.01	148.824	200.582	252.21	303.664	354.928	405.982	456.825
FCN(O)CC	3320	93.1014	C3H8FNO	N-ethyl-N-(fluoromethyl)hydroxylamine	14	6	InChI=1S/C3H8FNO/c1-2-5(6)3-4/h6H,2-3H2,1H3	InChIKey=XDRORXCSHNHHAO-UHFFFAOYSA-N	202.07	Pred	-2.61	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-179.75	-178.797	-130.014	-79.758	-28.649	22.919	74.688	126.511	178.269	229.915	281.381	332.664	383.744	434.61
CCNOCF	3321	93.1014	C3H8FNO	N-ethyl-O-(fluoromethyl)hydroxylamine	14	6	InChI=1S/C3H8FNO/c1-2-5-6-3-4/h5H,2-3H2,1H3	InChIKey=KQPGLYZYGIORRL-UHFFFAOYSA-N	71.69	Pred	-72.96	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-191.261	-190.334	-142.97	-94.032	-44.183	6.17	56.761	107.411	158.025	208.524	258.857	309.01	358.97	408.711
CNOC(C)F	3322	93.1014	C3H8FNO	O-(1-fluoroethyl)-N-methylhydroxylamine	14	6	InChI=1S/C3H8FNO/c1-3(4)6-5-2/h3,5H,1-2H3	InChIKey=AXXWYXZOGSUNIQ-UHFFFAOYSA-N	56.41	Pred	-84.92	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-210.399	-209.447	-160.706	-110.479	-59.391	-7.84	43.919	95.719	147.474	199.104	250.562	301.828	352.899	403.751
NOC(CC)F	3323	93.1014	C3H8FNO	O-(1-fluoropropyl)hydroxylamine	14	6	InChI=1S/C3H8FNO/c1-2-3(4)6-5/h3H,2,5H2,1H3	InChIKey=WDRTUZUPYZAQJM-UHFFFAOYSA-N	76.17	Pred	-63.85	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-221.494	-220.523	-171.045	-120.066	-68.216	-15.892	36.659	89.267	141.833	194.283	246.57	298.67	350.578	402.274
CNOCCF	3324	93.1014	C3H8FNO	O-(2-fluoroethyl)-N-methylhydroxylamine	14	6	InChI=1S/C3H8FNO/c1-5-6-3-2-4/h5H,2-3H2,1H3	InChIKey=RSMIRYLJMSPHBC-UHFFFAOYSA-N	71.69	Pred	-72.96	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-164.66	-163.755	-117.441	-69.559	-20.775	28.511	78.027	127.611	177.153	226.576	275.84	324.919	373.8	422.476
NOCC(C)F	3325	93.1014	C3H8FNO	O-(2-fluoropropyl)hydroxylamine	14	6	InChI=1S/C3H8FNO/c1-3(4)2-6-5/h3H,2,5H2,1H3	InChIKey=PRVWXCGTXZQTIY-UHFFFAOYSA-N	76.17	Pred	-63.85	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-194.141	-193.213	-145.872	-97.029	-47.322	2.862	53.263	103.724	154.141	204.435	254.57	304.525	354.274	403.819
NOCCCF	3326	93.1014	C3H8FNO	O-(3-fluoropropyl)hydroxylamine	14	6	InChI=1S/C3H8FNO/c4-2-1-3-6-5/h1-3,5H2	InChIKey=HDLFHQCEFRNIAC-UHFFFAOYSA-N	91.02	Pred	-52.01	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-172.489	-171.535	-122.78	-72.447	-21.191	30.577	82.585	134.676	186.733	238.683	290.473	342.093	393.518	444.729
CN(OCF)C	3327	93.1014	C3H8FNO	O-(fluoromethyl)-N,N-dimethylhydroxylamine	14	6	InChI=1S/C3H8FNO/c1-5(2)6-3-4/h3H2,1-2H3	InChIKey=AMVDXQCYSOVHTG-UHFFFAOYSA-N	48.82	Pred	-89.73	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-179.32	-178.387	-130.627	-81.379	-31.276	19.282	70.046	120.854	171.599	222.218	272.669	322.925	372.978	422.809
FCNOCC	3328	93.1014	C3H8FNO	O-ethyl-N-(fluoromethyl)hydroxylamine	14	6	InChI=1S/C3H8FNO/c1-2-6-5-3-4/h5H,2-3H2,1H3	InChIKey=OYENSGRYISQOJN-UHFFFAOYSA-N	71.69	Pred	-72.96	Pred	N		3	8	0	0	0	0	1	0	0	1	1	0	0	0	0	-180.481	-179.535	-131.176	-81.257	-30.431	20.888	72.439	124.052	175.624	227.078	278.364	329.473	380.378	431.078
ONCCS	3329	93.144	C2H7NOS	2-(hydroxyamino)ethane-1-thiol	12	5	InChI=1S/C2H7NOS/c4-3-1-2-5/h3-5H,1-2H2	InChIKey=KBLGQYIBHZQVLD-UHFFFAOYSA-N	202.07	Pred	-3.3	Pred	N		2	7	0	0	0	0	0	0	0	1	1	0	1	0	0	15.251	15.946	51.869	89.778	128.753	168.331	208.236	249.389	295.473	341.42	387.19	432.78	478.176	523.37
NCC(O)S	3330	93.144	C2H7NOS	2-amino-1-mercaptoethan-1-ol	12	5	InChI=1S/C2H7NOS/c3-1-2(4)5/h2,4-5H,1,3H2	InChIKey=CIEMDIKTFOLQML-UHFFFAOYSA-N	184.3	Pred	-0.69	Pred	N		2	7	0	0	0	0	0	0	0	1	1	0	1	0	0	-88.497	-87.78	-51.027	-12.346	27.348	67.614	108.196	150.002	196.728	243.316	289.722	335.944	381.967	427.786
OCC(S)N	3331	93.144	C2H7NOS	2-amino-2-mercaptoethan-1-ol	12	5	InChI=1S/C2H7NOS/c3-2(5)1-4/h2,4-5H,1,3H2	InChIKey=JHQMLRMFXVEBQI-UHFFFAOYSA-N	190.91	Pred	1.25	Pred	N		2	7	0	0	0	0	0	0	0	1	1	0	1	0	0	-92.435	-91.723	-55.059	-16.499	23.065	63.184	103.604	145.253	191.815	238.232	284.468	330.515	376.359	422.006
O=S(=N)(C)C	3333	93.144	C2H7NOS	iminodimethyl-lambda6-sulfanone	12	5	InChI=1S/C2H7NOS/c1-5(2,3)4/h3H,1-2H3	InChIKey=DTGSFFWQUULHIF-UHFFFAOYSA-N	193.95	Pred	3.82	Pred	N		2	7	0	0	0	0	0	0	0	1	1	0	1	0	0	19.836	20.54	56.559	94.328	132.982	172.109	211.468	252.004	297.417	342.649	387.684	432.504	477.118	521.512
CS(=O)NC	3334	93.144	C2H7NOS	N-methylmethanesulfinamide	12	5	InChI=1S/C2H7NOS/c1-3-5(2)4/h3H,1-2H3	InChIKey=AJUFAGSXJJYIAV-UHFFFAOYSA-N	169.91	Pred	-11.33	Pred	N		2	7	0	0	0	0	0	0	0	1	1	0	1	0	0	-43.634	-42.943	-7.319	30.206	68.728	107.807	147.185	187.788	233.302	278.666	323.845	368.84	413.628	458.212
O=S(N)(C)=C	3335	93.144	C2H7NOS	S-methylmethanesulfinamide	12	5	InChI=1S/C2H7NOS/c1-5(2,3)4/h1H2,2H3,(H2,3,4)	InChIKey=WRXZOSOVSAKERF-UHFFFAOYSA-N	179.59	Pred	-0.99	Pred	N		2	7	0	0	0	0	0	0	0	1	1	0	1	0	0	-9.938	-9.21	28.033	67.021	106.888	147.229	187.802	229.561	276.197	322.663	368.932	415	460.853	506.499
C(=S)(N)S	3336	93.162	CH3NS2	carbamodithioic acid	7	4	InChI=1S/CH3NS2/c2-1(3)4/h(H3,2,3,4)	InChIKey=DKVNPHBNOWQYFE-UHFFFAOYSA-N	175.27	Pred	7.5	Pred	N		1	3	0	0	0	0	0	0	0	1	0	0	2	0	0	81.704	81.827	88.464	97.11	106.765	117.033	127.714	140.838	163.926	186.927	209.838	232.649	255.368	277.992
ClC(N1)=C1F	3337	93.4854	C2HClFN	2-chloro-3-fluoro-1H-azirine	6	5	InChI=1S/C2HClFN/c3-1-2(4)5-1/h5H	InChIKey=VKAMXVJLLICJAH-UHFFFAOYSA-N	87.14	Pred	-20.06	Pred	N		2	1	0	0	0	1	1	0	0	1	0	0	0	0	0	104.682	104.837	112.612	120.379	128.121	135.836	143.505	151.133	158.727	166.284	173.797	181.275	188.72	196.136
ClCC(N)=O	3338	93.51	C2H4ClNO	2-chloroacetamide	9	5	InChI=1S/C2H4ClNO/c3-1-2(4)5/h1H2,(H2,4,5)	InChIKey=VXIVSQZSERGHQP-UHFFFAOYSA-N	225	Exp	121	Exp	N		2	4	0	0	0	1	0	0	0	1	1	0	0	0	0	-180.662	-180.13	-153.153	-125.482	-97.432	-69.182	-40.846	-12.508	15.789	44.022	72.16	100.2	128.131	155.956
ClC1N(O)C1	3339	93.51	C2H4ClNO	2-chloroaziridin-1-ol	9	5	InChI=1S/C2H4ClNO/c3-2-1-4(2)5/h2,5H,1H2	InChIKey=VMWBQFXCACCLQD-UHFFFAOYSA-N	223.57	Pred	23.42	Pred	N		2	4	0	0	0	1	0	0	0	1	1	0	0	0	0	93.962	94.504	122.321	150.848	179.741	208.811	237.935	267.053	296.114	325.093	353.968	382.733	411.382	439.92
ClC1NOC1	3340	93.51	C2H4ClNO	3-chloro-1,2-oxazetidine	9	5	InChI=1S/C2H4ClNO/c3-2-1-5-4-2/h2,4H,1H2	InChIKey=NWXLHXXPYYVAGJ-UHFFFAOYSA-N	126.29	Pred	-12.42	Pred	N		2	4	0	0	0	1	0	0	0	1	1	0	0	0	0	84.618	85.175	113.788	143.295	173.29	203.535	233.886	264.261	294.597	324.868	355.04	385.114	415.079	444.932
ClC1CNO1	3341	93.51	C2H4ClNO	4-chloro-1,2-oxazetidine	9	5	InChI=1S/C2H4ClNO/c3-2-1-4-5-2/h2,4H,1H2	InChIKey=GLCZQBWOFJHLCH-UHFFFAOYSA-N	126.29	Pred	-12.42	Pred	N		2	4	0	0	0	1	0	0	0	1	1	0	0	0	0	83.048	83.605	112.189	141.679	171.667	201.91	232.261	262.641	292.988	323.261	353.448	383.538	413.522	443.39
ClC(NO)=C	3342	93.51	C2H4ClNO	N-(1-chlorovinyl)hydroxylamine	9	5	InChI=1S/C2H4ClNO/c1-2(3)4-5/h4-5H,1H2	InChIKey=ZIVVOBHQDJUVEO-UHFFFAOYSA-N	153.79	Pred	-28.52	Pred	N		2	4	0	0	0	1	0	0	0	1	1	0	0	0	0	22.91	23.438	50.254	77.696	105.48	133.432	161.449	189.456	217.422	245.304	273.096	300.78	328.363	355.826
NOC(Cl)=C	3343	93.51	C2H4ClNO	O-(1-chlorovinyl)hydroxylamine	9	5	InChI=1S/C2H4ClNO/c1-2(3)5-4/h1,4H2	InChIKey=VQTYUGOJEKWOLA-UHFFFAOYSA-N	92.33	Pred	-50.46	Pred	N		2	4	0	0	0	1	0	0	0	1	1	0	0	0	0	50.53	51.047	77.381	104.342	131.65	159.129	186.682	214.232	241.735	269.162	296.497	323.735	350.859	377.874
NOC=CCl	3344	93.51	C2H4ClNO	O-(2-chlorovinyl)hydroxylamine	9	5	InChI=1S/C2H4ClNO/c3-1-2-5-4/h1-2H,4H2	InChIKey=MJPCMNRXZNGFQX-UHFFFAOYSA-N	108.08	Pred	-40.54	Pred	N		2	4	0	0	0	1	0	0	0	1	1	0	0	0	0	48.565	49.059	74.159	99.939	126.105	152.48	178.943	205.416	231.853	258.226	284.513	310.697	336.779	362.752
CN(CCl)C	3345	93.554	C3H8ClN	1-chloro-N,N-dimethylmethanamine	13	5	InChI=1S/C3H8ClN/c1-5(2)3-4/h3H2,1-2H3	InChIKey=IYMYHZHCOOWPGK-UHFFFAOYSA-N	87.65	Pred	-74.84	Pred	N		3	8	0	0	0	1	0	0	0	1	0	0	0	0	0	45.152	45.966	87.673	130.823	174.83	219.324	264.053	308.868	353.672	398.38	442.962	487.385	531.641	575.712
CNC(C)Cl	3346	93.554	C3H8ClN	1-chloro-N-methylethan-1-amine	13	5	InChI=1S/C3H8ClN/c1-3(4)5-2/h3,5H,1-2H3	InChIKey=PVLXUZQSHCTHBL-UHFFFAOYSA-N	81.47	Pred	-74.05	Pred	N		3	8	0	0	0	1	0	0	0	1	0	0	0	0	0	26.106	26.936	69.444	113.39	158.179	203.457	248.964	294.562	340.14	385.635	430.992	476.203	521.24	566.099
NC(CC)Cl	3347	93.554	C3H8ClN	1-chloropropan-1-amine	13	5	InChI=1S/C3H8ClN/c1-2-3(4)5/h3H,2,5H2,1H3	InChIKey=WBVFUFJAYLHDBI-UHFFFAOYSA-N	100.52	Pred	-53.19	Pred	N		3	8	0	0	0	1	0	0	0	1	0	0	0	0	0	-26.671	-25.846	16.494	60.244	104.825	149.886	195.18	240.559	285.923	331.203	376.356	421.361	466.196	510.853
NC(CCl)C	3348	93.554	C3H8ClN	1-chloropropan-2-amine	13	5	InChI=1S/C3H8ClN/c1-3(5)2-4/h3H,2,5H2,1H3	InChIKey=OYNBQOGMGPCEHG-UHFFFAOYSA-N	113.49	Pred	-49.4	Pred	N		3	8	0	0	0	1	0	0	0	1	0	0	0	0	0	6.91	7.736	50.043	93.778	138.343	183.383	228.659	274.015	319.356	364.616	409.743	454.718	499.528	544.158
CNCCCl	3349	93.554	C3H8ClN	2-chloro-N-methylethan-1-amine	13	5	InChI=1S/C3H8ClN/c1-5-3-2-4/h5H,2-3H2,1H3	InChIKey=YFBQXUGQIFAFMM-UHFFFAOYSA-N	109.26	Pred	-58.44	Pred	N		3	8	0	0	0	1	0	0	0	1	0	0	0	0	0	36.146	36.945	78.02	120.622	164.131	208.165	252.464	296.875	341.276	385.604	429.813	473.869	517.772	561.488
NCC(C)Cl	3350	93.554	C3H8ClN	2-chloropropan-1-amine	13	5	InChI=1S/C3H8ClN/c1-3(4)2-5/h3H,2,5H2,1H3	InChIKey=ALURCNQKQFMOPI-UHFFFAOYSA-N	100.52	Pred	-53.19	Pred	N		3	8	0	0	0	1	0	0	0	1	0	0	0	0	0	4.775	5.584	47.134	90.109	133.926	178.227	222.766	267.4	312.015	356.546	400.961	445.22	489.308	533.226
NC(C)(C)Cl	3351	93.554	C3H8ClN	2-chloropropan-2-amine	13	5	InChI=1S/C3H8ClN/c1-3(2,4)5/h5H2,1-2H3	InChIKey=SJCZWZWJXOOSMY-UHFFFAOYSA-N	77.54	Pred	-51.19	Pred	N		3	8	0	0	0	1	0	0	0	1	0	0	0	0	0	-44.409	-43.577	-0.949	42.943	87.579	132.625	177.861	223.16	268.415	313.576	358.597	403.455	448.137	492.645
NCCCCl	3352	93.554	C3H8ClN	3-chloropropan-1-amine	13	5	InChI=1S/C3H8ClN/c4-2-1-3-5/h1-3,5H2	InChIKey=BZFKSWOGZQMOMO-UHFFFAOYSA-N	127.5	Pred	-37.81	Pred	N		3	8	0	0	0	1	0	0	0	1	0	0	0	0	0	20.878	21.688	63.113	106.05	149.882	194.23	238.843	283.565	328.28	372.925	417.451	461.828	506.052	550.092
ClCNCC	3353	93.554	C3H8ClN	N-(chloromethyl)ethanamine	13	5	InChI=1S/C3H8ClN/c1-2-5-3-4/h5H,2-3H2,1H3	InChIKey=POOMBLVZFRPIBC-UHFFFAOYSA-N	109.26	Pred	-58.44	Pred	N		3	8	0	0	0	1	0	0	0	1	0	0	0	0	0	2.225	3.028	44.108	86.68	130.141	174.107	218.323	262.645	306.956	351.185	395.291	439.246	483.045	526.662
FB(F)OCC	3355	93.8678	C2H5BF2O	ethoxydifluoroborane	11	6	InChI=1S/C2H5BF2O/c1-2-6-3(4)5/h2H2,1H3	InChIKey=QKWXQAIUHPWXAF-UHFFFAOYSA-N	-2.68	Pred	-132.02	Pred	N		2	5	0	1	0	0	2	0	0	0	1	0	0	0	0	-999.054	-998.456	-967.986	-936.634	-904.754	-872.579	-840.254	-807.876	-775.512	-743.2	-710.959	-678.817	-646.773	-614.835
O=PC(F)C	3357	94.0252	C2H4FOP	(1-fluoroethyl)(oxo)phosphane	9	5	InChI=1S/C2H4FOP/c1-2(3)5-4/h2H,1H3	InChIKey=RVFHZROSXAABAO-UHFFFAOYSA-N	71.91	Pred	-90.29	Pred	N		2	4	0	0	0	0	1	0	0	0	1	1	0	0	0	-464.262	-463.904	-445.365	-426.243	-406.941	-387.701	-368.646	-349.865	-331.398	-313.276	-294.429	-271.806	-249.311	-227.359
O=PCCF	3359	94.0252	C2H4FOP	(2-fluoroethyl)(oxo)phosphane	9	5	InChI=1S/C2H4FOP/c3-1-2-5-4/h1-2H2	InChIKey=SMTOBPBZYNIVRF-UHFFFAOYSA-N	86.85	Pred	-78.43	Pred	N		2	4	0	0	0	0	1	0	0	0	1	1	0	0	0	-451.81	-451.436	-431.937	-411.757	-391.341	-370.943	-350.708	-330.73	-311.051	-291.708	-271.646	-247.793	-224.061	-200.878
O=P1C(F)C1	3362	94.0252	C2H4FOP	2-fluorophosphirane 1-oxide	9	5	InChI=1S/C2H4FOP/c3-2-1-5(2)4/h2,5H,1H2	InChIKey=GTGWKHWVGMKMGY-UHFFFAOYSA-N	86.51	Pred	-75.98	Pred	N		2	4	0	0	0	0	1	0	0	0	1	1	0	0	0	-176.169	-175.746	-153.79	-131.006	-107.744	-84.216	-60.531	-36.773	-13.005	10.748	35.535	64.409	93.446	122.22
PCCP	3363	94.0335	C2H8P2	1,2-bis(phosphaneyl)ethane	12	4	InChI=1S/C2H8P2/c3-1-2-4/h1-4H2	InChIKey=FWFZRPMNAAFGBA-UHFFFAOYSA-N	97.75	Pred	-77.35	Pred	N		2	8	0	0	0	0	0	0	0	0	0	2	0	0	0	52.36	52.917	82.266	113.406	145.585	178.397	211.564	244.921	278.352	311.777	347.305	391.03	435.107	478.674
CC(P)P	3364	94.0335	C2H8P2	ethane-1,1-diylbis(phosphane)	12	4	InChI=1S/C2H8P2/c1-2(3)4/h2H,3-4H2,1H3	InChIKey=SYLMLKKURPTCSO-UHFFFAOYSA-N	83.05	Pred	-89.14	Pred	N		2	8	0	0	0	0	0	0	0	0	0	2	0	0	0	71.306	71.878	101.893	133.614	166.33	199.631	233.269	267.079	300.948	334.809	370.762	414.904	459.398	503.379
CPCP	3365	94.0335	C2H8P2	methyl(phosphaneylmethyl)phosphane	12	4	InChI=1S/C2H8P2/c1-4-2-3/h4H,2-3H2,1H3	InChIKey=TYENWAPPHFJVNZ-UHFFFAOYSA-N	76.7	Pred	-91.68	Pred	N		2	8	0	0	0	0	0	0	0	0	0	2	0	0	0	47.124	47.679	76.764	107.548	139.315	171.666	204.351	237.202	270.121	303.028	338.027	381.221	424.766	467.794
FC(C1F)=C1F	3366	94.0362	C3HF3	1,2,3-trifluorocycloprop-1-ene	7	6	InChI=1S/C3HF3/c4-1-2(5)3(1)6/h1H	InChIKey=BVINKMFWRHQJLK-UHFFFAOYSA-N	3.92	Pred	-107.73	Pred	N		3	1	0	0	0	0	3	0	0	0	0	0	0	0	0	-190.249	-190.087	-181.875	-173.492	-164.991	-156.398	-147.745	-139.055	-130.33	-121.587	-112.841	-104.094	-95.334	-86.575
FC1=CC1(F)F	3367	94.0362	C3HF3	1,3,3-trifluorocycloprop-1-ene	7	6	InChI=1S/C3HF3/c4-2-1-3(2,5)6/h1H	InChIKey=RWZNHCKENYHWLH-UHFFFAOYSA-N	-8.27	Pred	-105.6	Pred	N		3	1	0	0	0	0	3	0	0	0	0	0	0	0	0	-252.617	-252.447	-243.856	-235.106	-226.252	-217.322	-208.341	-199.328	-190.289	-181.238	-172.183	-163.132	-154.077	-145.021
C(F)(F)(C#CF)	3368	94.0362	C3HF3	1,3,3-trifluoroprop-1-yne	7	6	InChI=1S/C3HF3/c4-2-1-3(5)6/h3H	InChIKey=HMAHQANPHFVLPT-UHFFFAOYSA-N	3.7	Pred	-84.11	Pred	N		3	1	0	0	0	0	3	0	0	0	0	0	0	0	0	-287.439	-287.287	-279.593	-271.748	-263.788	-255.728	-247.605	-239.433	-231.218	-222.979	-214.73	-206.469	-198.197	-189.923
C(F)(F)(F)(C#C)	3369	94.0362	C3HF3	3,3,3-trifluoroprop-1-yne	7	6	InChI=1S/C3HF3/c1-2-3(4,5)6/h1H	InChIKey=PRDFNJUWGIQQBW-UHFFFAOYSA-N	-17.67	Pred	-111.2	Pred	N		3	1	0	0	0	0	3	0	0	0	0	0	0	0	0	-390.818	-390.638	-381.514	-372.288	-362.99	-353.632	-344.231	-334.798	-325.342	-315.876	-306.402	-296.926	-287.442	-277.965
COPOC	3370	94.0498	C2H7O2P	dimethyl phosphonite	12	5	InChI=1S/C2H7O2P/c1-3-5-4-2/h5H,1-2H3	InChIKey=WTQARTIGFMEZNX-UHFFFAOYSA-N	65.27	Pred	-88.47	Pred	N		2	7	0	0	0	0	0	0	0	0	2	1	0	0	0	-352.253	-351.532	-314.54	-276.218	-237.164	-197.705	-158.052	-118.341	-78.657	-39.059	1.502	46.051	90.685	134.955
O=P(O)(C)C	3371	94.0498	C2H7O2P	dimethylphosphinic acid	12	5	InChI=1S/C2H7O2P/c1-5(2,3)4/h1-2H3,(H,3,4)	InChIKey=GOJNABIZVJCYFL-UHFFFAOYSA-N	377	Exp	92	Exp	N		2	7	0	0	0	0	0	0	0	0	2	1	0	0	0	-493.855	-493.104	-454.579	-414.861	-374.487	-333.76	-292.869	-251.945	-211.055	-170.256	-128.504	-82.759	-36.934	8.527
O=P(CC)O	3372	94.0498	C2H7O2P	ethylphosphinic acid	12	5	InChI=1S/C2H7O2P/c1-2-5(3)4/h5H,2H2,1H3,(H,3,4)	InChIKey=ACBPPDYBJZVCTL-UHFFFAOYSA-N	183.7	Pred	-28.22	Pred	N		2	7	0	0	0	0	0	0	0	0	2	1	0	0	0	-474.506	-473.783	-436.61	-398.081	-358.793	-319.081	-279.168	-239.182	-199.213	-159.321	-118.461	-73.596	-28.658	15.93
CP(O)OC	3374	94.0498	C2H7O2P	methyl hydrogen methylphosphonite	12	5	InChI=1S/C2H7O2P/c1-4-5(2)3/h3H,1-2H3	InChIKey=MFBYDXODTSGNNM-UHFFFAOYSA-N	147.87	Pred	-45.75	Pred	N		2	7	0	0	0	0	0	0	0	0	2	1	0	0	0	-418.366	-417.663	-381.578	-344.32	-306.413	-268.167	-229.757	-191.312	-152.91	-114.594	-75.335	-32.076	11.263	54.231
O=P(C)OC	3375	94.0498	C2H7O2P	methyl methylphosphinate	12	5	InChI=1S/C2H7O2P/c1-4-5(2)3/h5H,1-2H3	InChIKey=SZZFZADQWWRRTI-UHFFFAOYSA-N	107.33	Pred	-69.81	Pred	N		2	7	0	0	0	0	0	0	0	0	2	1	0	0	0	-432.877	-432.144	-394.391	-355.295	-315.438	-275.167	-234.692	-194.149	-153.63	-113.187	-71.782	-26.378	19.106	64.231
OCPCO	3376	94.0498	C2H7O2P	phosphanediyldimethanol	12	5	InChI=1S/C2H7O2P/c3-1-5-2-4/h3-5H,1-2H2	InChIKey=OHADZAOMPKKMJR-UHFFFAOYSA-N	188.95	Pred	-13.78	Pred	N		2	7	0	0	0	0	0	0	0	0	2	1	0	0	0	-253.566	-252.861	-216.699	-179.26	-141.128	-102.615	-63.923	-25.194	13.503	52.109	91.67	135.218	178.847	222.107
C(F)(F)OC=C	3377	94.0608	C3H4F2O	(difluoromethoxy)ethene	10	6	InChI=1S/C3H4F2O/c1-2-6-3(4)5/h2-3H,1H2	InChIKey=QUCMXFLKOOLWED-UHFFFAOYSA-N	7.58	Pred	-126.09	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-486.838	-486.339	-460.76	-434.449	-407.718	-380.748	-353.66	-326.534	-299.424	-272.35	-245.353	-218.44	-191.611	-164.877
COC=C(F)(F)	3378	94.0608	C3H4F2O	1,1-difluoro-2-methoxyethene	10	6	InChI=1S/C3H4F2O/c1-6-2-3(4)5/h2H,1H3	InChIKey=QHYVQMOBKCGIAF-UHFFFAOYSA-N	26.79	Pred	-121.62	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-450.636	-450.16	-425.775	-400.729	-375.279	-349.6	-323.801	-297.968	-272.14	-246.359	-220.647	-195.01	-169.465	-144.003
OC(F)(F)(C=C)	3379	94.0608	C3H4F2O	1,1-difluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4F2O/c1-2-3(4,5)6/h2,6H,1H2	InChIKey=DNHIALPDZRMLEY-UHFFFAOYSA-N	47.99	Pred	-86.29	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-555.008	-554.495	-528.506	-501.9	-474.939	-447.788	-420.55	-393.299	-366.068	-338.892	-311.801	-284.787	-257.867	-231.05
CC(=O)C(F)(F)	3380	94.0608	C3H4F2O	1,1-difluoropropan-2-one	10	6	InChI=1S/C3H4F2O/c1-2(6)3(4)5/h3H,1H3	InChIKey=XHILZHAQBOLGFD-UHFFFAOYSA-N	34.13	Pred	-103.61	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-540.846	-540.328	-513.842	-486.578	-458.843	-430.834	-402.69	-374.488	-346.284	-318.117	-290.021	-261.992	-234.053	-206.195
COC(F)=C(F)	3381	94.0608	C3H4F2O	1,2-difluoro-1-methoxyethene	10	6	InChI=1S/C3H4F2O/c1-6-3(5)2-4/h2H,1H3	InChIKey=QOBVHWAWNJFLCE-UHFFFAOYSA-N	26.79	Pred	-121.62	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-446.763	-446.277	-421.515	-396.072	-370.223	-344.137	-317.933	-291.693	-265.456	-239.267	-213.146	-187.103	-161.146	-135.279
OC(F)(C1)(C1F)	3382	94.0608	C3H4F2O	1,2-difluorocyclopropan-1-ol	10	6	InChI=1S/C3H4F2O/c4-2-1-3(2,5)6/h2,6H,1H2	InChIKey=VUVLRBCDVLHKDO-UHFFFAOYSA-N	58.96	Pred	-64.61	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-441.094	-440.569	-413.7	-386.137	-358.177	-330.009	-301.741	-273.457	-245.193	-216.989	-188.857	-160.819	-132.863	-105.015
OC(F)(C(F)=C)	3383	94.0608	C3H4F2O	1,2-difluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4F2O/c1-2(4)3(5)6/h3,6H,1H2	InChIKey=GZHCFIPZFUICMC-UHFFFAOYSA-N	63.13	Pred	-97.56	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-498.55	-498.068	-473.455	-448.2	-422.576	-396.746	-370.822	-344.878	-318.954	-293.084	-267.292	-241.58	-215.96	-190.432
OC(F)(C=CF)	3384	94.0608	C3H4F2O	1,3-difluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4F2O/c4-2-1-3(5)6/h1-3,6H	InChIKey=TWRUBMKWAKWUQN-UHFFFAOYSA-N	79.57	Pred	-87.43	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-491.176	-490.67	-464.728	-438.102	-411.071	-383.805	-356.433	-329.024	-301.626	-274.274	-246.995	-219.794	-192.688	-165.666
C(F)C(=O)C(F)	3385	94.0608	C3H4F2O	1,3-difluoropropan-2-one	10	6	InChI=1S/C3H4F2O/c4-1-3(6)2-5/h1-2H2	InChIKey=HKIPCXRNASWFRU-UHFFFAOYSA-N	49.87	Pred	-91.51	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-492.86	-492.355	-466.683	-440.222	-413.296	-386.095	-358.755	-331.359	-303.967	-276.617	-249.327	-222.116	-194.987	-167.951
C(F)OC(F)=C	3386	94.0608	C3H4F2O	1-fluoro-1-(fluoromethoxy)ethene	10	6	InChI=1S/C3H4F2O/c1-3(5)6-2-4/h1-2H2	InChIKey=VLYLQMHUKWMEHN-UHFFFAOYSA-N	16.53	Pred	-122.95	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-460.056	-459.554	-434.109	-407.928	-381.313	-354.452	-327.464	-300.436	-273.411	-246.428	-219.517	-192.687	-165.94	-139.28
C(F)OC=C(F)	3387	94.0608	C3H4F2O	1-fluoro-2-(fluoromethoxy)ethene	10	6	InChI=1S/C3H4F2O/c4-1-2-6-3-5/h1-2H,3H2	InChIKey=KOSVHGOLJSEQJM-UHFFFAOYSA-N	34.03	Pred	-112.53	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-438.753	-438.247	-412.413	-385.809	-358.737	-331.4	-303.922	-276.396	-248.863	-221.375	-193.945	-166.596	-139.331	-112.148
FC(F)C1CO1	3388	94.0608	C3H4F2O	2-(difluoromethyl)oxirane	10	6	InChI=1S/C3H4F2O/c4-3(5)2-1-6-2/h2-3H,1H2	InChIKey=FTCQYMALCXGFFQ-UHFFFAOYSA-N	20.47	Pred	-110.31	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-419.939	-419.419	-392.698	-365.129	-337.058	-308.71	-280.214	-251.669	-223.126	-194.624	-166.19	-137.831	-109.56	-81.381
FC1(F)C(C)O1	3389	94.0608	C3H4F2O	2,2-difluoro-3-methyloxirane	10	6	InChI=1S/C3H4F2O/c1-2-3(4,5)6-2/h2H,1H3	InChIKey=UABIZJSFJLRYKY-UHFFFAOYSA-N	14.68	Pred	-94.67	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-455.692	-455.167	-428.386	-400.859	-372.897	-344.698	-316.378	-288.025	-259.682	-231.385	-203.164	-175.024	-146.966	-119.009
OC(C1)(C1(F)F)	3390	94.0608	C3H4F2O	2,2-difluorocyclopropan-1-ol	10	6	InChI=1S/C3H4F2O/c4-3(5)1-2(3)6/h2,6H,1H2	InChIKey=BCNZWRRCPMSBMO-UHFFFAOYSA-N	70.78	Pred	-61.16	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-445.86	-445.329	-418.209	-390.42	-362.258	-333.896	-305.44	-276.973	-248.528	-220.146	-191.84	-163.623	-135.499	-107.468
FC1(F)OCC1	3391	94.0608	C3H4F2O	2,2-difluorooxetane	10	6	InChI=1S/C3H4F2O/c4-3(5)1-2-6-3/h1-2H2	InChIKey=MKEACELXVVNRAA-UHFFFAOYSA-N	24.93	Pred	-91.31	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-508.976	-508.44	-480.848	-452.406	-423.488	-394.302	-364.987	-335.639	-306.293	-276.999	-247.781	-218.638	-189.594	-160.639
C(=O)C(F)(F)(C)	3392	94.0608	C3H4F2O	2,2-difluoropropanal	10	6	InChI=1S/C3H4F2O/c1-3(4,5)2-6/h2H,1H3	InChIKey=SDNUTQAYPMABGF-UHFFFAOYSA-N	39	Pred	-97.44	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-541.885	-541.383	-516.007	-489.966	-463.546	-436.912	-410.179	-383.416	-356.678	-329.994	-303.385	-276.867	-250.434	-224.095
FC1C(F)(C)O1	3393	94.0608	C3H4F2O	2,3-difluoro-2-methyloxirane	10	6	InChI=1S/C3H4F2O/c1-3(5)2(4)6-3/h2H,1H3	InChIKey=LNVVKDWDAYJRAV-UHFFFAOYSA-N	14.68	Pred	-94.67	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-447.388	-446.867	-420.282	-392.951	-365.194	-337.201	-309.098	-280.961	-252.84	-224.779	-196.79	-168.878	-141.062	-113.346
OC(C1F)(C1F)	3394	94.0608	C3H4F2O	2,3-difluorocyclopropan-1-ol	10	6	InChI=1S/C3H4F2O/c4-1-2(5)3(1)6/h1-3,6H	InChIKey=LEJBAKZBKUBTSE-UHFFFAOYSA-N	76.72	Pred	-73.5	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-409.946	-409.434	-383.452	-356.751	-329.638	-302.301	-274.864	-247.399	-219.95	-192.559	-165.246	-138.015	-110.874	-83.832
FC1OCC1F	3395	94.0608	C3H4F2O	2,3-difluorooxetane	10	6	InChI=1S/C3H4F2O/c4-2-1-6-3(2)5/h2-3H,1H2	InChIKey=YNUONZJBZZBSKT-UHFFFAOYSA-N	31.26	Pred	-103.54	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-447.661	-447.12	-419.248	-390.464	-361.153	-331.552	-301.802	-271.994	-242.185	-212.422	-182.731	-153.113	-123.581	-94.14
OC(C(F)=CF)	3396	94.0608	C3H4F2O	2,3-difluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4F2O/c4-1-3(5)2-6/h1,6H,2H2	InChIKey=OKLNBFSKTGQMKV-UHFFFAOYSA-N	95.57	Pred	-82.24	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-468.144	-467.655	-442.871	-417.429	-391.593	-365.527	-339.356	-313.149	-286.953	-260.8	-234.717	-208.718	-182.804	-156.981
C(=O)C(F)(CF)	3397	94.0608	C3H4F2O	2,3-difluoropropanal	10	6	InChI=1S/C3H4F2O/c4-1-3(5)2-6/h2-3H,1H2	InChIKey=KCPWYCKEQJPGEU-UHFFFAOYSA-N	49.33	Pred	-103.14	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-481.328	-480.84	-455.72	-429.815	-403.431	-376.772	-349.973	-323.125	-296.275	-269.462	-242.712	-216.046	-189.458	-162.961
FC1CC(F)O1	3398	94.0608	C3H4F2O	2,4-difluorooxetane	10	6	InChI=1S/C3H4F2O/c4-2-1-3(5)6-2/h2-3H,1H2	InChIKey=OTLCTNWXGMBUTO-UHFFFAOYSA-N	31.26	Pred	-103.54	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-477.665	-477.103	-448.555	-419.079	-389.076	-358.774	-328.323	-297.823	-267.327	-236.859	-206.472	-176.159	-145.929	-115.795
FC1(CF)CO1	3399	94.0608	C3H4F2O	2-fluoro-2-(fluoromethyl)oxirane	10	6	InChI=1S/C3H4F2O/c4-1-3(5)2-6-3/h1-2H2	InChIKey=SFBVNFKMSAYUOB-UHFFFAOYSA-N	22.48	Pred	-90.27	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-407.644	-407.128	-380.708	-353.467	-325.747	-297.759	-269.643	-241.48	-213.315	-185.203	-157.161	-129.195	-101.316	-73.537
FC1C(CF)O1	3400	94.0608	C3H4F2O	2-fluoro-3-(fluoromethyl)oxirane	10	6	InChI=1S/C3H4F2O/c4-1-2-3(5)6-2/h2-3H,1H2	InChIKey=GCCVJBTYFQRLAQ-UHFFFAOYSA-N	28.82	Pred	-102.49	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-400.15	-399.628	-372.882	-345.271	-317.16	-288.762	-260.222	-231.624	-203.026	-174.47	-145.986	-117.574	-89.251	-61.018
FC1(F)COC1	3401	94.0608	C3H4F2O	3,3-difluorooxetane	10	6	InChI=1S/C3H4F2O/c4-3(5)1-6-2-3/h1-2H2	InChIKey=ZIJXRBOWCNYSSG-UHFFFAOYSA-N	24.93	Pred	-91.31	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-464.222	-463.668	-435.278	-406.017	-376.258	-346.226	-316.056	-285.841	-255.63	-225.466	-195.366	-165.351	-135.427	-105.595
OC(C=C(F)F)	3402	94.0608	C3H4F2O	3,3-difluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4F2O/c4-3(5)1-2-6/h1,6H,2H2	InChIKey=GUWIZLFGIILDAL-UHFFFAOYSA-N	95.57	Pred	-82.24	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-500.881	-500.388	-475.208	-449.362	-423.124	-396.657	-370.075	-343.453	-316.844	-290.279	-263.777	-237.358	-211.025	-184.778
C(=O)C(C(F)F)	3403	94.0608	C3H4F2O	3,3-difluoropropanal	10	6	InChI=1S/C3H4F2O/c4-3(5)1-2-6/h2-3H,1H2	InChIKey=YLYOGKKQZANYFW-UHFFFAOYSA-N	49.33	Pred	-103.14	Pred	N		3	4	0	0	0	0	2	0	0	0	1	0	0	0	0	-532.331	-531.847	-507.08	-481.507	-455.445	-429.098	-402.609	-376.066	-349.515	-323.003	-296.56	-270.185	-243.902	-217.705
OCOOCO	3404	94.066	C2H6O4	peroxydimethanol	12	6	InChI=1S/C2H6O4/c3-1-5-6-2-4/h3-4H,1-2H2	InChIKey=JLJXMZMKMRQOLN-UHFFFAOYSA-N	197.12	Pred	3.34	Pred	N		2	6	0	0	0	0	0	0	0	0	4	0	0	0	0	-433.854	-432.912	-385.128	-336.258	-286.836	-237.174	-187.447	-137.785	-88.242	-38.866	10.313	59.298	108.076	156.632
CPC(F)C	3405	94.0692	C3H8FP	(1-fluoroethyl)(methyl)phosphane	13	5	InChI=1S/C3H8FP/c1-3(4)5-2/h3,5H,1-2H3	InChIKey=NAWIOHKNOMBQTI-UHFFFAOYSA-N	24.1	Pred	-124.29	Pred	N		3	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-206.277	-205.604	-170.839	-134.545	-97.345	-59.617	-21.598	16.553	54.74	92.89	132.031	175.201	218.469	261.399
PC(F)CC	3406	94.0692	C3H8FP	(1-fluoropropyl)phosphane	13	5	InChI=1S/C3H8FP/c1-2-3(4)5/h3H,2,5H2,1H3	InChIKey=IMCRMGCPAPRJGN-UHFFFAOYSA-N	46.74	Pred	-109.5	Pred	N		3	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-204.359	-203.679	-168.247	-131.198	-93.189	-54.609	-15.705	23.35	62.454	101.52	141.594	185.692	229.898	273.772
CPCCF	3407	94.0692	C3H8FP	(2-fluoroethyl)(methyl)phosphane	13	5	InChI=1S/C3H8FP/c1-5-3-2-4/h5H,2-3H2,1H3	InChIKey=YKVWJWMWAPXGHF-UHFFFAOYSA-N	40.05	Pred	-112.14	Pred	N		3	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-178.147	-177.476	-142.629	-106.156	-68.716	-30.697	7.634	46.124	84.658	123.167	162.675	206.216	249.861	293.175
PCC(F)C	3408	94.0692	C3H8FP	(2-fluoropropyl)phosphane	13	5	InChI=1S/C3H8FP/c1-3(4)2-5/h3H,2,5H2,1H3	InChIKey=JXRLYCUCNFCVKY-UHFFFAOYSA-N	46.74	Pred	-109.5	Pred	N		3	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-211.37	-210.726	-177.228	-142.098	-105.996	-69.326	-32.334	4.804	41.988	79.139	117.289	159.466	201.753	243.696
PCCCF	3409	94.0692	C3H8FP	(3-fluoropropyl)phosphane	13	5	InChI=1S/C3H8FP/c4-2-1-3-5/h1-3,5H2	InChIKey=CYHBAFRLRGZXOR-UHFFFAOYSA-N	62.22	Pred	-97.48	Pred	N		3	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-173.837	-173.164	-138.296	-101.714	-64.109	-25.892	12.665	51.398	90.184	128.949	168.722	212.531	256.441	300.026
CP(C)CF	3410	94.0692	C3H8FP	(fluoromethyl)dimethylphosphane	13	5	InChI=1S/C3H8FP/c1-5(2)3-4/h3H2,1-2H3	InChIKey=ULPOZZMHTKVTNO-UHFFFAOYSA-N	41.1	Pred	-112.52	Pred	N		3	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-188.816	-188.152	-153.989	-118.354	-81.862	-44.853	-7.571	29.842	67.291	104.692	143.09	185.514	228.043	270.23
FCPCC	3411	94.0692	C3H8FP	ethyl(fluoromethyl)phosphane	13	5	InChI=1S/C3H8FP/c1-2-5-3-4/h5H,2-3H2,1H3	InChIKey=PDWDQWBHTRHDEX-UHFFFAOYSA-N	40.05	Pred	-112.14	Pred	N		3	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-186.43	-185.755	-150.787	-114.211	-76.673	-38.563	-0.14	38.441	77.07	115.666	155.268	198.9	242.642	286.044
FC(S1)=C1F	3412	94.0788	C2F2S	2,3-difluorothiirene	5	5	InChI=1S/C2F2S/c3-1-2(4)5-1	InChIKey=LTOBEELJLMMNKX-UHFFFAOYSA-N	55.62	Pred	-57.72	Pred	N		2	0	0	0	0	0	2	0	0	0	0	0	1	0	0	-51.207	-51.32	-56.995	-61.934	-66.489	-70.778	-74.856	-77.678	-75.465	-73.237	-70.997	-68.739	-66.459	-64.164
O=CS(O)=O	3413	94.084	CH2O3S	oxomethanesulfinic acid	7	5	InChI=1S/CH2O3S/c2-1-5(3)4/h1H,(H,3,4)	InChIKey=UCWUTEPZFGIUIA-UHFFFAOYSA-N	250.17	Pred	31.55	Pred	N		1	2	0	0	0	0	0	0	0	0	3	0	1	0	0	-330.517	-330.158	-312.079	-293.097	-273.726	-254.161	-234.494	-213.704	-188.02	-162.456	-137.026	-111.708	-86.503	-61.406
OCOC(F)(C)	3414	94.0854	C3H7FO2	(1-fluoroethoxy)methanol	13	6	InChI=1S/C3H7FO2/c1-3(4)6-2-5/h3,5H,2H2,1H3	InChIKey=JCELXZWAQPGUBW-UHFFFAOYSA-N	102.86	Pred	-67.28	Pred	N		3	7	0	0	0	0	1	0	0	0	2	0	0	0	0	-505.255	-504.408	-461.132	-416.632	-371.434	-325.865	-280.14	-234.386	-188.692	-143.108	-97.685	-52.425	-7.344	37.554
OCOC(CF)	3415	94.0854	C3H7FO2	(2-fluoroethoxy)methanol	13	6	InChI=1S/C3H7FO2/c4-1-2-6-3-5/h5H,1-3H2	InChIKey=VKGBJMPAGAFKMA-UHFFFAOYSA-N	117.11	Pred	-55.62	Pred	N		3	7	0	0	0	0	1	0	0	0	2	0	0	0	0	-456.737	-455.917	-413.976	-370.738	-326.754	-282.373	-237.807	-193.196	-148.63	-104.173	-59.861	-15.707	28.267	72.06
OC(C)OC(F)	3416	94.0854	C3H7FO2	1-(fluoromethoxy)ethan-1-ol	13	6	InChI=1S/C3H7FO2/c1-3(5)6-2-4/h3,5H,2H2,1H3	InChIKey=KOUXWPSXIHIZKN-UHFFFAOYSA-N	95.08	Pred	-69.55	Pred	N		3	7	0	0	0	0	1	0	0	0	2	0	0	0	0	-501.398	-500.558	-457.643	-413.503	-368.67	-323.47	-278.112	-232.732	-187.409	-142.202	-97.149	-52.262	-7.552	36.97
FC(O)(OC)C	3417	94.0854	C3H7FO2	1-fluoro-1-methoxyethan-1-ol	13	6	InChI=1S/C3H7FO2/c1-3(4,5)6-2/h5H,1-2H3	InChIKey=JDUBJEDQAVJLKF-UHFFFAOYSA-N	73.84	Pred	-67.04	Pred	N		3	7	0	0	0	0	1	0	0	0	2	0	0	0	0	-532.298	-531.457	-488.627	-444.697	-400.155	-355.296	-310.321	-265.336	-220.429	-175.658	-131.039	-86.599	-42.346	1.716
OC(F)COC	3418	94.0854	C3H7FO2	1-fluoro-2-methoxyethan-1-ol	13	6	InChI=1S/C3H7FO2/c1-6-2-3(4)5/h3,5H,2H2,1H3	InChIKey=XYWNMQANGMXIKV-UHFFFAOYSA-N	95.08	Pred	-69.55	Pred	N		3	7	0	0	0	0	1	0	0	0	2	0	0	0	0	-465.705	-464.876	-422.608	-379.126	-334.945	-290.4	-245.688	-200.951	-156.268	-111.705	-67.285	-23.04	21.03	64.916
OC(F)C(O)(C)	3419	94.0854	C3H7FO2	1-fluoropropane-1,2-diol	13	6	InChI=1S/C3H7FO2/c1-2(5)3(4)6/h2-3,5-6H,1H3	InChIKey=LAPIJTIJYJVTSL-UHFFFAOYSA-N	136.74	Pred	-45.59	Pred	N		3	7	0	0	0	0	1	0	0	0	2	0	0	0	0	-513.597	-512.747	-469.417	-424.949	-379.844	-334.409	-288.844	-243.264	-197.756	-152.368	-107.138	-62.082	-17.207	27.481
OCCC(O)(F)	3420	94.0854	C3H7FO2	1-fluoropropane-1,3-diol	13	6	InChI=1S/C3H7FO2/c4-3(6)1-2-5/h3,5-6H,1-2H2	InChIKey=WIARMKVBSWKALG-UHFFFAOYSA-N	157.28	Pred	-32.09	Pred	N		3	7	0	0	0	0	1	0	0	0	2	0	0	0	0	-510.425	-509.607	-467.865	-424.93	-381.317	-337.341	-293.216	-249.066	-204.978	-161.003	-117.181	-73.528	-30.043	13.242
OCCOC(F)	3421	94.0854	C3H7FO2	2-(fluoromethoxy)ethan-1-ol	13	6	InChI=1S/C3H7FO2/c4-3-6-2-1-5/h5H,1-3H2	InChIKey=LUZBSMRHJGMYAL-UHFFFAOYSA-N	117.11	Pred	-55.62	Pred	N		3	7	0	0	0	0	1	0	0	0	2	0	0	0	0	-451.27	-450.455	-408.909	-366.084	-322.52	-278.557	-234.411	-190.226	-146.085	-102.054	-58.167	-14.44	29.108	72.479
OC(CF)OC	3422	94.0854	C3H7FO2	2-fluoro-1-methoxyethan-1-ol	13	6	InChI=1S/C3H7FO2/c1-6-3(5)2-4/h3,5H,2H2,1H3	InChIKey=FGXMGMLGWBUYQI-UHFFFAOYSA-N	95.08	Pred	-69.55	Pred	N		3	7	0	0	0	0	1	0	0	0	2	0	0	0	0	-460.268	-459.426	-416.512	-372.382	-327.564	-282.376	-237.029	-191.659	-146.339	-101.136	-56.083	-11.202	33.509	78.028
OCC(F)OC	3423	94.0854	C3H7FO2	2-fluoro-2-methoxyethan-1-ol	13	6	InChI=1S/C3H7FO2/c1-6-3(4)2-5/h3,5H,2H2,1H3	InChIKey=IRVRQROBZLICPD-UHFFFAOYSA-N	102.86	Pred	-67.28	Pred	N		3	7	0	0	0	0	1	0	0	0	2	0	0	0	0	-472.139	-471.315	-429.325	-386.113	-342.203	-297.922	-253.48	-209.01	-164.597	-120.295	-76.143	-32.157	11.65	55.268
OCC(O)(F)(C)	3424	94.0854	C3H7FO2	2-fluoropropane-1,2-diol	13	6	InChI=1S/C3H7FO2/c1-3(4,6)2-5/h5-6H,2H2,1H3	InChIKey=ZKSOYIKYGANSGO-UHFFFAOYSA-N	138.16	Pred	-28.97	Pred	N		3	7	0	0	0	0	1	0	0	0	2	0	0	0	0	-523.154	-522.298	-478.659	-433.941	-388.628	-343.005	-297.271	-251.536	-205.88	-160.349	-114.982	-69.79	-24.784	20.029
OCC(F)C(O)	3425	94.0854	C3H7FO2	2-fluoropropane-1,3-diol	13	6	InChI=1S/C3H7FO2/c4-3(1-5)2-6/h3,5-6H,1-2H2	InChIKey=NWIQTMVDEWDMAM-UHFFFAOYSA-N	164.27	Pred	-30.05	Pred	N		3	7	0	0	0	0	1	0	0	0	2	0	0	0	0	-477.426	-476.586	-433.795	-389.792	-345.108	-300.064	-254.859	-209.627	-164.456	-119.401	-74.486	-29.75	14.819	59.2
OCC(O)(CF)	3426	94.0854	C3H7FO2	3-fluoropropane-1,2-diol	13	6	InChI=1S/C3H7FO2/c4-1-3(6)2-5/h3,5-6H,1-2H2	InChIKey=PQDNJBQKAXAXBQ-UHFFFAOYSA-N	103	Exp	-32.09	Pred	N		3	7	0	0	0	0	1	0	0	0	2	0	0	0	0	-472.475	-471.645	-429.365	-385.869	-341.682	-297.129	-252.415	-207.675	-162.993	-118.422	-73.999	-29.745	14.332	58.226
OC(F)OC(C)	3427	94.0854	C3H7FO2	ethoxyfluoromethanol	13	6	InChI=1S/C3H7FO2/c1-2-6-3(4)5/h3,5H,2H2,1H3	InChIKey=QDFIGLRKAJWFEK-UHFFFAOYSA-N	95.08	Pred	-69.55	Pred	N		3	7	0	0	0	0	1	0	0	0	2	0	0	0	0	-511.869	-511.034	-468.577	-424.896	-380.52	-335.777	-290.875	-245.945	-201.076	-156.32	-111.716	-67.277	-23.019	21.056
COCOC(F)	3428	94.0854	C3H7FO2	fluoro(methoxymethoxy)methane	13	6	InChI=1S/C3H7FO2/c1-5-3-6-2-4/h2-3H2,1H3	InChIKey=DNYUCRGPSVBOMW-UHFFFAOYSA-N	50.55	Pred	-94.34	Pred	N		3	7	0	0	0	0	1	0	0	0	2	0	0	0	0	-423.716	-422.869	-379.459	-334.727	-289.232	-243.318	-197.215	-151.069	-104.958	-58.958	-13.102	32.588	78.107	123.442
COC(F)OC	3429	94.0854	C3H7FO2	fluorodimethoxymethane	13	6	InChI=1S/C3H7FO2/c1-5-3(4)6-2/h3H,1-2H3	InChIKey=LUDHWIZJXBVHRP-UHFFFAOYSA-N	34.82	Pred	-106.43	Pred	N		3	7	0	0	0	0	1	0	0	0	2	0	0	0	0	-462.34	-461.494	-418.456	-374.167	-329.168	-283.789	-238.243	-192.66	-147.133	-101.725	-56.458	-11.368	33.551	78.275
NN=S(=O)=O	3430	94.088	H2N2O2S	sulfonylhydrazine	7	5	InChI=1S/H2N2O2S/c1-2-5(3)4/h1H2	InChIKey=ISNKSXRJJVWFIL-UHFFFAOYSA-N	566.76	Pred	243.78	Pred	N		0	2	0	0	0	0	0	0	0	2	2	0	1	0	0	10.148	10.626	35.11	60.772	86.967	113.422	140	167.69	200.26	232.673	264.932	297.031	328.99	360.797
C(C)(C)(C(F)F)	3431	94.1048	C4H8F2	1,1-difluoro-2-methylpropane	14	6	InChI=1S/C4H8F2/c1-3(2)4(5)6/h3-4H,1-2H3	InChIKey=ILTXOELGTIIKDD-UHFFFAOYSA-N	-8.03	Pred	-142.75	Pred	N		4	8	0	0	0	0	2	0	0	0	0	0	0	0	0	-412.309	-411.526	-371.429	-329.846	-287.361	-244.343	-201.045	-157.626	-114.186	-70.804	-27.523	15.621	58.625	101.464
C(CCC(F)F)	3432	94.1048	C4H8F2	1,1-difluorobutane	14	6	InChI=1S/C4H8F2/c1-2-3-4(5)6/h4H,2-3H2,1H3	InChIKey=CPLSOYONVLSMGL-UHFFFAOYSA-N	8.56	Pred	-130.4	Pred	N		4	8	0	0	0	0	2	0	0	0	0	0	0	0	0	-427.408	-426.638	-387.052	-345.907	-303.81	-261.152	-218.19	-175.085	-131.954	-88.867	-45.886	-3.025	39.691	82.257
C(F)(C)(C)(CF)	3433	94.1048	C4H8F2	1,2-difluoro-2-methylpropane	14	6	InChI=1S/C4H8F2/c1-4(2,6)3-5/h3H2,1-2H3	InChIKey=MBPIQXLEEJZOMY-UHFFFAOYSA-N	-2.31	Pred	-124.87	Pred	N		4	8	0	0	0	0	2	0	0	0	0	0	0	0	0	-404.592	-403.77	-361.733	-318.275	-273.955	-229.143	-184.067	-138.889	-93.702	-48.587	-3.577	41.29	86.011	130.573
C(CC(F)CF)	3434	94.1048	C4H8F2	1,2-difluorobutane	14	6	InChI=1S/C4H8F2/c1-2-4(6)3-5/h4H,2-3H2,1H3	InChIKey=VHJOGNLCVJAXFE-UHFFFAOYSA-N	8.56	Pred	-130.4	Pred	N		4	8	0	0	0	0	2	0	0	0	0	0	0	0	0	-409.869	-409.107	-369.92	-329.177	-287.488	-245.236	-202.684	-159.997	-117.274	-74.602	-32.034	10.408	52.71	94.859
C(C)(CF)(CF)	3435	94.1048	C4H8F2	1,3-difluoro-2-methylpropane	14	6	InChI=1S/C4H8F2/c1-4(2-5)3-6/h4H,2-3H2,1H3	InChIKey=OLURRGJWZJYRIM-UHFFFAOYSA-N	8.56	Pred	-130.4	Pred	N		4	8	0	0	0	0	2	0	0	0	0	0	0	0	0	-409.869	-409.105	-369.902	-329.124	-287.387	-245.082	-202.466	-159.706	-116.919	-74.179	-31.536	10.981	53.354	95.575
C(C(F)CCF)	3436	94.1048	C4H8F2	1,3-difluorobutane	14	6	InChI=1S/C4H8F2/c1-4(6)2-3-5/h4H,2-3H2,1H3	InChIKey=JFGBHUQZXJIATI-UHFFFAOYSA-N	8.56	Pred	-130.4	Pred	N		4	8	0	0	0	0	2	0	0	0	0	0	0	0	0	-409.869	-409.105	-369.899	-329.128	-287.401	-245.105	-202.507	-159.768	-117.007	-74.288	-31.667	10.822	53.17	95.366
C(F)(CCCF)	3437	94.1048	C4H8F2	1,4-difluorobutane	14	6	InChI=1S/C4H8F2/c5-3-1-2-4-6/h1-4H2	InChIKey=CXHPKSYTQFAXIN-UHFFFAOYSA-N	24.82	Pred	-118.15	Pred	N		4	8	0	0	0	0	2	0	0	0	0	0	0	0	0	-407.426	-406.682	-368.373	-328.414	-287.441	-245.858	-203.954	-161.883	-119.771	-77.697	-35.722	6.136	47.859	89.424
C(CC(F)(F)C)	3438	94.1048	C4H8F2	2,2-difluorobutane	14	6	InChI=1S/C4H8F2/c1-3-4(2,5)6/h3H2,1-2H3	InChIKey=IIADOUMJKYSCPM-UHFFFAOYSA-N	-2.31	Pred	-124.87	Pred	N		4	8	0	0	0	0	2	0	0	0	0	0	0	0	0	-404.592	-403.773	-361.726	-318.256	-273.927	-229.092	-183.996	-138.787	-93.576	-48.425	-3.383	41.526	86.28	130.882
C(C(F)C(F)C)	3439	94.1048	C4H8F2	2,3-difluorobutane	14	6	InChI=1S/C4H8F2/c1-3(5)4(2)6/h3-4H,1-2H3	InChIKey=GRELHMBELDGGLT-UHFFFAOYSA-N	-8.03	Pred	-142.75	Pred	N		4	8	0	0	0	0	2	0	0	0	0	0	0	0	0	-412.309	-411.526	-371.431	-329.859	-287.391	-244.399	-201.127	-157.734	-114.324	-70.977	-27.732	15.378	58.342	101.144
NC(NF)=S	3440	94.1074	CH3FN2S	1-fluorothiourea	8	5	InChI=1S/CH3FN2S/c2-4-1(3)5/h(H3,3,4,5)	InChIKey=FONJRCUCQBMHKY-UHFFFAOYSA-N	203.62	Pred	26.67	Pred	N		1	3	0	0	0	0	1	0	0	2	0	0	1	0	0	120.336	120.757	142.335	165.227	188.77	212.681	236.79	262.085	292.302	322.413	352.393	382.25	411.982	441.587
CCSP	3441	94.1118	C2H7PS	(ethylthio)phosphane	11	4	InChI=1S/C2H7PS/c1-2-4-3/h2-3H2,1H3	InChIKey=RWULJFSXNBBGHY-UHFFFAOYSA-N	105.73	Pred	-73.51	Pred	N		2	7	0	0	0	0	0	0	0	0	0	1	1	0	0	5.221	5.642	27.732	51.943	77.333	103.44	129.994	157.898	190.841	223.737	257.636	295.568	333.613	371.348
O=S(C)(C)=O	3442	94.128	C2H6O2S	(methylsulfonyl)methane	11	5	InChI=1S/C2H6O2S/c1-5(2,3)4/h1-2H3	InChIKey=HHVIBTZHLRERCL-UHFFFAOYSA-N	238	Exp	109	Exp	Y	(Bentley and Chasteen 2004, Cho et al. 2008, Irwin et al. 2012, DNP 2017)	2	6	0	0	0	0	0	0	0	0	2	0	1	0	0	-274.201	-273.543	-239.658	-204.077	-167.628	-130.699	-93.514	-55.117	-11.81	31.36	74.37	117.207	159.87	202.358
F[Si]1(CC1)F	3443	94.1358	C2H4F2Si	1,1-difluorosilirane	9	5	InChI=1S/C2H4F2Si/c3-5(4)1-2-5/h1-2H2	InChIKey=FGMSNVHOIJSGTR-UHFFFAOYSA-N	-37.21	Pred	-90.26	Pred	N		2	4	0	0	0	0	2	0	0	0	0	0	0	0	1	-722.363	-721.984	-702.553	-682.404	-661.835	-641.021	-620.076	-599.073	-578.043	-557.034	-536.049	-515.101	-494.199	-473.349
CSC(F)(C)	3445	94.1474	C3H7FS	(1-fluoroethyl)(methyl)sulfane	12	5	InChI=1S/C3H7FS/c1-3(4)5-2/h3H,1-2H3	InChIKey=AHQIPXDULDOREA-UHFFFAOYSA-N	55.33	Pred	-105.48	Pred	N		3	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-185.2	-184.674	-157.41	-128.221	-97.971	-67.082	-35.808	-3.241	34.316	71.789	109.146	146.366	183.445	220.378
CSC(CF)	3446	94.1474	C3H7FS	(2-fluoroethyl)(methyl)sulfane	12	5	InChI=1S/C3H7FS/c1-5-3-2-4/h2-3H2,1H3	InChIKey=XJXROZCDIJHUSS-UHFFFAOYSA-N	70.63	Pred	-93.51	Pred	N		3	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-169.643	-169.145	-143.213	-115.277	-86.226	-56.506	-26.383	5.053	41.488	77.843	114.092	150.205	186.185	222.011
SC(F)(CC)	3447	94.1474	C3H7FS	1-fluoropropane-1-thiol	12	5	InChI=1S/C3H7FS/c1-2-3(4)5/h3,5H,2H2,1H3	InChIKey=XWYCXXFPCGYQJK-UHFFFAOYSA-N	70.56	Pred	-100	Pred	N		3	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-193.721	-193.183	-165.349	-135.523	-104.589	-72.986	-40.985	-7.675	30.637	68.869	106.994	144.989	182.842	220.541
SC(C)(CF)	3448	94.1474	C3H7FS	1-fluoropropane-2-thiol	12	5	InChI=1S/C3H7FS/c1-3(5)2-4/h3,5H,2H2,1H3	InChIKey=WXQBINMIEGNSNX-UHFFFAOYSA-N	70.56	Pred	-100	Pred	N		3	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-183.598	-183.063	-155.391	-125.729	-94.951	-63.507	-31.663	1.495	39.653	77.737	115.704	153.541	191.244	228.793
SC(C(F)C)	3449	94.1474	C3H7FS	2-fluoropropane-1-thiol	12	5	InChI=1S/C3H7FS/c1-3(4)2-5/h3,5H,2H2,1H3	InChIKey=VOZXTKZAVNBUCC-UHFFFAOYSA-N	70.56	Pred	-100	Pred	N		3	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-195.785	-195.246	-167.226	-137.217	-106.106	-74.328	-42.164	-8.69	29.782	68.174	106.451	144.595	182.604	220.457
SC(F)(C)(C)	3450	94.1474	C3H7FS	2-fluoropropane-2-thiol	12	5	InChI=1S/C3H7FS/c1-3(2,4)5/h5H,1-2H3	InChIKey=AHUBDSRZTZSOIM-UHFFFAOYSA-N	60.54	Pred	-94.22	Pred	N		3	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-223.906	-223.365	-195.374	-165.522	-134.645	-103.163	-71.322	-38.187	-0.083	37.933	75.827	113.582	151.184	188.643
SC(CCF)	3451	94.1474	C3H7FS	3-fluoropropane-1-thiol	12	5	InChI=1S/C3H7FS/c4-2-1-3-5/h5H,1-3H2	InChIKey=RXUKMWGETCFZCU-UHFFFAOYSA-N	85.53	Pred	-88.13	Pred	N		3	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-177.979	-177.448	-149.675	-119.833	-88.835	-57.136	-25.018	8.426	46.874	85.261	123.533	161.683	199.695	237.56
C(F)SC(C)	3452	94.1474	C3H7FS	ethyl(fluoromethyl)sulfane	12	5	InChI=1S/C3H7FS/c1-2-5-3-4/h2-3H2,1H3	InChIKey=GJVOCPAKSMJHDZ-UHFFFAOYSA-N	70.63	Pred	-93.51	Pred	N		3	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-163.548	-163.032	-136.341	-107.644	-77.834	-47.35	-16.466	15.738	52.946	90.074	127.095	163.983	200.74	237.345
F[Si](C)(O)C	3453	94.1604	C2H7FOSi	fluorodimethylsilanol	12	5	InChI=1S/C2H7FOSi/c1-5(2,3)4/h4H,1-2H3	InChIKey=QQQQUEMDNBGBCL-UHFFFAOYSA-N	69.92	Pred	-82.21	Pred	N		2	7	0	0	0	0	1	0	0	0	1	0	0	0	1	-699.771	-699.115	-665.65	-631.302	-596.478	-561.418	-526.274	-491.139	-456.079	-421.133	-386.311	-351.643	-317.125	-282.76
SCSC	3454	94.19	C2H6S2	(methylthio)methanethiol	10	4	InChI=1S/C2H6S2/c1-4-2-3/h3H,2H2,1H3	InChIKey=IXBUFAUQDFHNGI-UHFFFAOYSA-N	127.56	Pred	-64.59	Pred	Y	(The Good Scents Company , Kubec et al. 2002)	2	6	0	0	0	0	0	0	0	0	0	0	2	0	0	41.313	41.588	56.299	73.459	91.893	111.103	130.803	152.997	185.152	217.202	249.133	280.933	312.586	344.102
CSSC	3455	94.19	C2H6S2	1,2-dimethyldisulfane	10	4	InChI=1S/C2H6S2/c1-3-4-2/h1-2H3	InChIKey=WQOXQRCZOLPYPM-UHFFFAOYSA-N	109.72	Exp	-84.67	Exp	Y	(Feng et al. 2007, Wishart et al. 2013)	2	6	0	0	0	0	0	0	0	0	0	0	2	0	0	14.759	15.022	28.971	45.347	63	81.437	100.38	121.823	153.24	184.57	215.773	246.856	277.807	308.616
SCCS	3457	94.19	C2H6S2	ethane-1,2-dithiol	10	4	InChI=1S/C2H6S2/c3-1-2-4/h3-4H,1-2H2	InChIKey=VYMPLPIFKRHAAC-UHFFFAOYSA-N	146	Exp	-41.2	Exp	N		2	6	0	0	0	0	0	0	0	0	0	0	2	0	0	33.163	33.451	48.744	66.524	85.611	105.489	125.875	148.759	181.61	214.374	247.006	279.508	311.874	344.104
ClC(O1)=C1F	3459	94.4694	C2ClFO	2-chloro-3-fluorooxirene	5	5	InChI=1S/C2ClFO/c3-1-2(4)5-1	InChIKey=MFJVAVRMDKXALS-UHFFFAOYSA-N	53.43	Pred	-69.13	Pred	N		2	0	0	0	0	1	1	0	0	0	1	0	0	0	0	-60.896	-60.853	-58.858	-57.01	-55.265	-53.579	-51.934	-50.319	-48.719	-47.136	-45.557	-43.98	-42.409	-40.83
PC(Cl)=C	3460	94.4778	C2H4ClP	(1-chlorovinyl)phosphane	8	4	InChI=1S/C2H4ClP/c1-2(3)4/h1,4H2	InChIKey=ZHOOSKDWWVSOGK-UHFFFAOYSA-N	63.59	Pred	-95.91	Pred	N		2	4	0	0	0	1	0	0	0	0	0	1	0	0	0	74.169	74.388	85.967	98.326	111.15	124.262	137.55	150.936	164.371	177.826	192.344	210.987	229.815	248.416
PC=CCl	3461	94.4778	C2H4ClP	(2-chlorovinyl)phosphane	8	4	InChI=1S/C2H4ClP/c3-1-2-4/h1-2H,4H2	InChIKey=XNTSOTJPXOGXQV-UHFFFAOYSA-N	80.02	Pred	-85.79	Pred	N		2	4	0	0	0	1	0	0	0	0	0	1	0	0	0	47.33	47.566	60.131	73.514	87.389	101.576	115.955	130.437	144.986	159.554	175.194	194.955	214.915	234.646
ClC1CP1	3462	94.4778	C2H4ClP	2-chlorophosphirane	8	4	InChI=1S/C2H4ClP/c3-2-1-4-2/h2,4H,1H2	InChIKey=SVUKYMTTYIPMGO-UHFFFAOYSA-N	68.64	Pred	-84.03	Pred	N		2	4	0	0	0	1	0	0	0	0	0	1	0	0	0	142.5	142.768	156.91	171.936	187.475	203.327	219.366	235.512	251.713	267.933	285.231	306.638	328.244	349.62
OC(=O)C(Cl)	3463	94.494	C2H3ClO2	2-chloroacetic acid	8	5	InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)	InChIKey=FOCAUTSVDIKZOP-UHFFFAOYSA-N	189.3	Exp	63	Exp	Y	(Ballschmiter 2003)	2	3	0	0	0	1	0	0	0	0	2	0	0	0	0	-383.074	-382.721	-364.863	-346.553	-328.005	-309.35	-290.655	-271.978	-253.336	-234.765	-216.272	-197.85	-179.517	-161.265
C(C1)(C1(Cl)F)	3464	94.5134	C3H4ClF	1-chloro-1-fluorocyclopropane	9	5	InChI=1S/C3H4ClF/c4-3(5)1-2-3/h1-2H2	InChIKey=IOQQBWNFLDFHBO-UHFFFAOYSA-N	28.36	Pred	-87.17	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-117.008	-116.624	-96.99	-76.615	-55.791	-34.696	-13.46	7.851	29.187	50.507	71.796	93.035	114.22	135.346
C(C=C(Cl)F)	3465	94.5134	C3H4ClF	1-chloro-1-fluoroprop-1-ene	9	5	InChI=1S/C3H4ClF/c1-2-3(4)5/h2H,1H3	InChIKey=BLEZTPDKUBSTII-UHFFFAOYSA-N	36.4	Pred	-115.26	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-172.805	-172.474	-155.575	-138.003	-120.012	-101.762	-83.359	-64.879	-46.366	-27.855	-9.382	9.054	27.435	45.767
C(C1Cl)(C1F)	3466	94.5134	C3H4ClF	1-chloro-2-fluorocyclopropane	9	5	InChI=1S/C3H4ClF/c4-2-1-3(2)5/h2-3H,1H2	InChIKey=LCFZSTBLZOXTCJ-UHFFFAOYSA-N	48.88	Pred	-95.25	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-100.744	-100.365	-80.889	-60.625	-39.886	-18.87	2.308	23.564	44.848	66.121	87.361	108.559	129.699	150.779
C(C(F)=CCl)	3467	94.5134	C3H4ClF	1-chloro-2-fluoroprop-1-ene	9	5	InChI=1S/C3H4ClF/c1-3(5)2-4/h2H,1H3	InChIKey=FPHYTGCIJLTSGB-UHFFFAOYSA-N	36.4	Pred	-115.26	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-169.707	-169.357	-151.311	-132.601	-113.473	-94.089	-74.56	-54.954	-35.321	-15.693	3.896	23.445	42.942	62.378
C(F)(C=CCl)	3468	94.5134	C3H4ClF	1-chloro-3-fluoroprop-1-ene	9	5	InChI=1S/C3H4ClF/c4-2-1-3-5/h1-2H,3H2	InChIKey=MAGKSAPDDXBCKR-UHFFFAOYSA-N	43.55	Pred	-106.2	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-132.62	-132.265	-114.035	-95.057	-75.606	-55.866	-35.95	-15.945	4.105	24.148	44.164	64.147	84.077	103.954
C(C(Cl)=CF)	3469	94.5134	C3H4ClF	2-chloro-1-fluoroprop-1-ene	9	5	InChI=1S/C3H4ClF/c1-3(4)2-5/h2H,1H3	InChIKey=YMLKXYRVQRBSEU-UHFFFAOYSA-N	36.4	Pred	-115.26	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-161.567	-161.214	-143.192	-124.509	-105.405	-86.045	-66.533	-46.947	-27.325	-7.715	11.863	31.397	50.886	70.312
C(F)(C(Cl)=C)	3470	94.5134	C3H4ClF	2-chloro-3-fluoroprop-1-ene	9	5	InChI=1S/C3H4ClF/c1-3(4)2-5/h1-2H2	InChIKey=ZYVSNYBYAYMMQV-UHFFFAOYSA-N	26.26	Pred	-116.56	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-138.507	-138.148	-119.598	-100.338	-80.636	-60.661	-40.526	-20.311	-0.064	20.179	40.396	60.566	80.681	100.746
C(Cl)(C=CF)	3471	94.5134	C3H4ClF	3-chloro-1-fluoroprop-1-ene	9	5	InChI=1S/C3H4ClF/c4-2-1-3-5/h1,3H,2H2	InChIKey=NXRVIYWUCXPXLM-UHFFFAOYSA-N	73.64	Pred	-97.41	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-149.537	-149.185	-131.098	-112.271	-92.981	-73.4	-53.647	-33.805	-13.925	5.954	25.809	45.629	65.392	85.102
C(Cl)(C(F)=C)	3472	94.5134	C3H4ClF	3-chloro-2-fluoroprop-1-ene	9	5	InChI=1S/C3H4ClF/c1-3(5)2-4/h1-2H2	InChIKey=OOFDLUQVLPGWMM-UHFFFAOYSA-N	57.06	Pred	-107.57	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-155.986	-155.625	-137.133	-117.926	-98.282	-78.372	-58.309	-38.168	-17.998	2.169	22.299	42.389	62.424	82.402
C(Cl)(F)(C=C)	3473	94.5134	C3H4ClF	3-chloro-3-fluoroprop-1-ene	9	5	InChI=1S/C3H4ClF/c1-2-3(4)5/h2-3H,1H2	InChIKey=OUYIACQXDKRNFZ-UHFFFAOYSA-N	34.3	Pred	-114.74	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-151.543	-151.184	-132.822	-113.761	-94.269	-74.506	-54.589	-34.597	-14.573	5.449	25.435	45.378	65.267	85.099
ClCOCC	3474	94.538	C3H7ClO	(chloromethoxy)ethane	12	5	InChI=1S/C3H7ClO/c1-2-5-3-4/h2-3H2,1H3	InChIKey=FCYRSDMGOLYDHL-UHFFFAOYSA-N	83	Exp	-79.48	Pred	N		3	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-156.567	-155.917	-122.452	-87.727	-52.255	-16.363	19.745	55.938	92.112	128.222	164.223	200.097	235.834	271.42
COC(C)Cl	3475	94.538	C3H7ClO	1-chloro-1-methoxyethane	12	5	InChI=1S/C3H7ClO/c1-3(4)5-2/h3H,1-2H3	InChIKey=QWELSYQNDFTISP-UHFFFAOYSA-N	60.63	Pred	-95.35	Pred	N		3	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-192.028	-191.326	-155.39	-118.271	-80.468	-42.266	-3.879	34.574	73.007	111.364	149.605	187.716	225.679	263.494
COCCCl	3476	94.538	C3H7ClO	1-chloro-2-methoxyethane	12	5	InChI=1S/C3H7ClO/c1-5-3-2-4/h2-3H2,1H3	InChIKey=XTIGGAHUZJWQMD-UHFFFAOYSA-N	92.5	Exp	-79.48	Pred	N		3	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-153.659	-152.977	-117.928	-81.621	-44.565	-7.085	30.609	68.385	106.149	143.845	181.435	218.893	256.208	293.382
OC(CC)Cl	3477	94.538	C3H7ClO	1-chloropropan-1-ol	12	5	InChI=1S/C3H7ClO/c1-2-3(4)5/h3,5H,2H2,1H3	InChIKey=RZWHKKIXMPLQEM-UHFFFAOYSA-N	118.74	Pred	-59.09	Pred	N		3	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-209.913	-209.217	-173.515	-136.653	-99.111	-61.185	-23.076	15.096	53.248	91.328	129.285	167.118	204.801	242.334
OC(CCl)C	3478	94.538	C3H7ClO	1-chloropropan-2-ol	12	5	InChI=1S/C3H7ClO/c1-3(5)2-4/h3,5H,2H2,1H3	InChIKey=YYTSGNJTASLUOY-UHFFFAOYSA-N	127	Exp	-55.41	Pred	N		3	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-212.317	-211.615	-175.71	-138.632	-100.881	-62.748	-24.432	13.94	52.294	90.568	128.729	166.752	204.633	242.361
OCC(C)Cl	3479	94.538	C3H7ClO	2-chloropropan-1-ol	12	5	InChI=1S/C3H7ClO/c1-3(4)2-5/h3,5H,2H2,1H3	InChIKey=VZIQXGLTRZLBEX-UHFFFAOYSA-N	133.5	Exp	-56.9	Pred	N		3	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-210.007	-209.317	-173.916	-137.355	-100.112	-62.48	-24.665	13.217	51.073	88.858	126.53	164.065	201.464	238.713
OC(C)(C)Cl	3480	94.538	C3H7ClO	2-chloropropan-2-ol	12	5	InChI=1S/C3H7ClO/c1-3(2,4)5/h5H,1-2H3	InChIKey=IRCMREIFELHNEP-UHFFFAOYSA-N	85.04	Pred	-60.22	Pred	N		3	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-242.711	-242.013	-206.516	-170.01	-132.92	-95.513	-57.964	-20.383	17.157	54.599	91.917	129.093	166.117	202.988
OC(CCCl)	3481	94.538	C3H7ClO	3-chloropropan-1-ol	12	5	InChI=1S/C3H7ClO/c4-2-1-3-5/h5H,1-3H2	InChIKey=LAMUXTNQCICZQX-UHFFFAOYSA-N	165	Exp	-41.86	Pred	N		3	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-194.189	-193.508	-158.485	-122.223	-85.228	-47.822	-10.207	27.492	65.177	102.794	140.309	177.688	214.931	252.022
NNC(C)Cl	3482	94.542	C2H7ClN2	(1-chloroethyl)hydrazine	12	5	InChI=1S/C2H7ClN2/c1-2(3)5-4/h2,5H,4H2,1H3	InChIKey=DTAKAHPXJWWKQL-UHFFFAOYSA-N	121.06	Pred	-26.5	Pred	N		2	7	0	0	0	1	0	0	0	2	0	0	0	0	0	65.685	66.554	110.89	156.507	202.857	249.596	296.504	343.444	390.326	437.089	483.696	530.131	576.383	622.437
NNCCCl	3483	94.542	C2H7ClN2	(2-chloroethyl)hydrazine	12	5	InChI=1S/C2H7ClN2/c3-1-2-5-4/h5H,1-2,4H2	InChIKey=URAWWWSOINMMIO-UHFFFAOYSA-N	147.13	Pred	-11.39	Pred	N		2	7	0	0	0	1	0	0	0	2	0	0	0	0	0	92.945	93.824	138.711	185.019	232.146	279.725	327.519	375.371	423.186	470.902	518.47	565.876	613.107	660.145
CN(N)CCl	3484	94.542	C2H7ClN2	1-(chloromethyl)-1-methylhydrazine	12	5	InChI=1S/C2H7ClN2/c1-5(4)2-3/h2,4H2,1H3	InChIKey=UOPFKVNZZKPVTB-UHFFFAOYSA-N	126.86	Pred	-27.4	Pred	N		2	7	0	0	0	1	0	0	0	2	0	0	0	0	0	105.053	105.935	150.875	197.146	244.169	291.598	339.202	386.839	434.419	481.881	529.185	576.325	623.27	670.02
CNNCCl	3485	94.542	C2H7ClN2	1-(chloromethyl)-2-methylhydrazine	12	5	InChI=1S/C2H7ClN2/c1-4-5-2-3/h4-5H,2H2,1H3	InChIKey=ZGMURBBWOPWNKT-UHFFFAOYSA-N	129.51	Pred	-31.83	Pred	N		2	7	0	0	0	1	0	0	0	2	0	0	0	0	0	115.692	116.572	161.648	208.124	255.418	303.151	351.082	399.071	447.007	494.843	542.527	590.044	637.377	684.518
ClC1CS1	3486	94.556	C2H3ClS	2-chlorothiirane	7	4	InChI=1S/C2H3ClS/c3-2-1-4-2/h2H,1H2	InChIKey=FGZYRCLKRXFBFO-UHFFFAOYSA-N	97.6	Pred	-46.11	Pred	N		2	3	0	0	0	1	0	0	0	0	0	0	1	0	0	96.226	96.336	102.552	110.092	118.331	127.018	135.988	146.248	161.519	176.779	192	207.179	222.322	237.416
ClC#CCl	3488	94.922	C2Cl2	1,2-dichloroethyne	4	4	InChI=1S/C2Cl2/c3-1-2-4	InChIKey=ZMJOVJSTYLQINE-UHFFFAOYSA-N	33	Exp	-66	Exp	N		2	0	0	0	0	2	0	0	0	0	0	0	0	0	0	210.08	210.005	206.124	202.07	197.918	193.72	189.506	185.293	181.092	176.906	172.728	168.572	164.438	160.319
CBr	3489	94.939	CH3Br	bromomethane	5	2	InChI=1S/CH3Br/c1-2/h1H3	InChIKey=GZUXJHMPEANEGY-UHFFFAOYSA-N	3.5	Exp	-93.68	Exp	Y	(Gribble 2003)	1	3	0	0	1	0	0	0	0	0	0	0	0	0	0	-28.157	-28.094	-21.357	-12.538	-3.322	6.156	15.806	25.567	35.399	45.269	55.164	65.06	74.957	84.841
O=P(CN)O	3491	95.0378	CH6NO2P	(aminomethyl)phosphinic acid	11	5	InChI=1S/CH6NO2P/c2-1-5(3)4/h5H,1-2H2,(H,3,4)	InChIKey=OHWRASKXEUIFFB-UHFFFAOYSA-N	216.55	Pred	17.37	Pred	N		1	6	0	0	0	0	0	0	0	1	2	1	0	0	0	-432.053	-431.256	-390.444	-348.443	-305.808	-262.851	-219.763	-176.655	-133.615	-90.68	-46.808	1.039	48.956	96.5
O=P(O)(N)C	3493	95.0378	CH6NO2P	P-methylphosphonamidic acid	11	5	InChI=1S/CH6NO2P/c1-5(2,3)4/h1H3,(H3,2,3,4)	InChIKey=XQJNSUNTLIFUSQ-UHFFFAOYSA-N	214.78	Pred	8.66	Pred	N		1	6	0	0	0	0	0	0	0	1	2	1	0	0	0	-513.613	-512.813	-472.109	-430.342	-388.039	-345.477	-302.827	-260.197	-217.648	-175.229	-131.886	-84.569	-37.197	9.799
NP(=O)(N)N	3494	95.0418	H6N3OP	phosphoric triamide	11	5	InChI=1S/H6N3OP/c1-5(2,3)4/h(H6,1,2,3,4)	InChIKey=DMSZORWOGDLWGN-UHFFFAOYSA-N	480	Pred	90.27	Pred	N		0	6	0	0	0	0	0	0	0	3	1	1	0	0	0	-196.435	-195.466	-146.108	-95.574	-44.453	6.922	58.363	109.742	160.997	212.08	264.038	319.921	375.817	431.284
FC(C(N)=O)F	3495	95.0488	C2H3F2NO	2,2-difluoroacetamide	9	6	InChI=1S/C2H3F2NO/c3-1(4)2(5)6/h1H,(H2,5,6)	InChIKey=ZMIBIIAWFMCVFD-UHFFFAOYSA-N	168.83	Pred	22.67	Pred	N		2	3	0	0	0	0	2	0	0	1	1	0	0	0	0	-523.088	-522.52	-493.655	-464.22	-434.478	-404.584	-374.645	-344.72	-314.842	-285.045	-255.351	-225.746	-196.252	-166.872
FC1(F)N(O)C1	3496	95.0488	C2H3F2NO	2,2-difluoroaziridin-1-ol	9	6	InChI=1S/C2H3F2NO/c3-2(4)1-5(2)6/h6H,1H2	InChIKey=XQCUWCWQABKHPD-UHFFFAOYSA-N	174.46	Pred	6.67	Pred	N		2	3	0	0	0	0	2	0	0	1	1	0	0	0	0	-242.434	-241.847	-212.209	-182.029	-151.582	-121.022	-90.445	-59.914	-29.449	0.91	31.167	61.312	91.337	121.252
FC1(F)NOC1	3497	95.0488	C2H3F2NO	3,3-difluoro-1,2-oxazetidine	9	6	InChI=1S/C2H3F2NO/c3-2(4)1-6-5-2/h5H,1H2	InChIKey=SIHLJNKFJVSFJH-UHFFFAOYSA-N	66.82	Pred	-32.2	Pred	N		2	3	0	0	0	0	2	0	0	1	1	0	0	0	0	-273.324	-272.719	-241.932	-210.41	-178.509	-146.429	-114.284	-82.155	-50.081	-18.089	13.803	45.582	77.262	108.825
FC1NOC1F	3498	95.0488	C2H3F2NO	3,4-difluoro-1,2-oxazetidine	9	6	InChI=1S/C2H3F2NO/c3-1-2(4)6-5-1/h1-2,5H	InChIKey=JCTJHCYGQBIGCP-UHFFFAOYSA-N	72.8	Pred	-44.53	Pred	N		2	3	0	0	0	0	2	0	0	1	1	0	0	0	0	-251.582	-250.979	-220.279	-188.793	-156.899	-124.796	-92.618	-60.449	-28.324	3.719	35.671	67.514	99.248	130.874
FC1(F)CNO1	3499	95.0488	C2H3F2NO	4,4-difluoro-1,2-oxazetidine	9	6	InChI=1S/C2H3F2NO/c3-2(4)1-5-6-2/h5H,1H2	InChIKey=KRWDBGSQULGOEE-UHFFFAOYSA-N	66.82	Pred	-32.2	Pred	N		2	3	0	0	0	0	2	0	0	1	1	0	0	0	0	-304.386	-303.778	-272.896	-241.256	-209.213	-176.97	-144.658	-112.353	-80.092	-47.906	-15.822	16.161	48.043	79.807
NOC(F)=CF	3500	95.0488	C2H3F2NO	O-(1,2-difluorovinyl)hydroxylamine	9	6	InChI=1S/C2H3F2NO/c3-1-2(4)6-5/h1H,5H2	InChIKey=YKKLCIPLEBEORG-UHFFFAOYSA-N	69.55	Pred	-73.14	Pred	N		2	3	0	0	0	0	2	0	0	1	1	0	0	0	0	-268.269	-267.699	-238.84	-209.447	-179.765	-149.938	-120.07	-90.216	-60.415	-30.691	-1.065	28.457	57.879	87.192
NOC=C(F)F	3501	95.0488	C2H3F2NO	O-(2,2-difluorovinyl)hydroxylamine	9	6	InChI=1S/C2H3F2NO/c3-2(4)1-6-5/h1H,5H2	InChIKey=LQNXSKOPARXNBX-UHFFFAOYSA-N	69.55	Pred	-73.14	Pred	N		2	3	0	0	0	0	2	0	0	1	1	0	0	0	0	-285.867	-285.296	-256.521	-227.202	-197.579	-167.814	-137.997	-108.198	-78.444	-48.769	-19.191	10.298	39.678	68.946
CN(C)C(F)(F)	3502	95.0928	C3H7F2N	1,1-difluoro-N,N-dimethylmethanamine	13	6	InChI=1S/C3H7F2N/c1-6(2)3(4)5/h3H,1-2H3	InChIKey=PULPCFLUVFWKAF-UHFFFAOYSA-N	7.79	Pred	-120.03	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-344.935	-344.081	-300.466	-255.504	-209.755	-163.562	-117.166	-70.713	-24.289	22.036	68.224	114.251	160.114	205.792
CNC(F)(F)(C)	3503	95.0928	C3H7F2N	1,1-difluoro-N-methylethan-1-amine	13	6	InChI=1S/C3H7F2N/c1-3(4,5)6-2/h6H,1-2H3	InChIKey=OUWWMRKWTNVJRC-UHFFFAOYSA-N	21.35	Pred	-97.26	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-392.726	-391.863	-347.76	-302.39	-256.281	-209.774	-163.082	-116.341	-69.639	-23.047	23.406	69.696	115.817	161.758
NC(F)(F)(CC)	3504	95.0928	C3H7F2N	1,1-difluoropropan-1-amine	13	6	InChI=1S/C3H7F2N/c1-2-3(4,5)6/h2,6H2,1H3	InChIKey=VMPDLECIJHSRHM-UHFFFAOYSA-N	42.05	Pred	-75.92	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-409.702	-408.84	-364.906	-319.719	-273.806	-227.494	-181.005	-134.466	-87.965	-41.57	4.685	50.783	96.714	142.463
NC(C)(C(F)F)	3505	95.0928	C3H7F2N	1,1-difluoropropan-2-amine	13	6	InChI=1S/C3H7F2N/c1-2(6)3(4)5/h2-3H,6H2,1H3	InChIKey=SKKXZAXLYWERGC-UHFFFAOYSA-N	36.64	Pred	-93.71	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-367.645	-366.792	-323.164	-278.208	-232.475	-186.311	-139.935	-93.498	-47.086	-0.769	45.416	91.451	137.321	183.007
CNC(F)(CF)	3506	95.0928	C3H7F2N	1,2-difluoro-N-methylethan-1-amine	13	6	InChI=1S/C3H7F2N/c1-6-3(5)2-4/h3,6H,2H2,1H3	InChIKey=LSQUNWPOOAQKED-UHFFFAOYSA-N	31.91	Pred	-102.89	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-305.179	-304.351	-262.002	-218.262	-173.7	-128.676	-83.429	-38.109	7.184	52.399	97.471	142.391	187.149	231.73
NC(F)(C(F)C)	3507	95.0928	C3H7F2N	1,2-difluoropropan-1-amine	13	6	InChI=1S/C3H7F2N/c1-2(4)3(5)6/h2-3H,6H2,1H3	InChIKey=GEAYRDJYTVLGAC-UHFFFAOYSA-N	36.64	Pred	-93.71	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-360.486	-359.632	-315.986	-271.016	-225.275	-179.11	-132.74	-86.31	-39.911	6.395	52.566	98.584	144.431	190.102
NC(F)(C)(CF)	3508	95.0928	C3H7F2N	1,2-difluoropropan-2-amine	13	6	InChI=1S/C3H7F2N/c1-3(5,6)2-4/h2,6H2,1H3	InChIKey=PXYCUHHVOQJZRC-UHFFFAOYSA-N	42.05	Pred	-75.92	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-362.76	-361.903	-318.085	-273.013	-227.217	-181.023	-134.648	-88.23	-41.852	4.425	50.559	96.529	142.331	187.959
NC(F)(CCF)	3509	95.0928	C3H7F2N	1,3-difluoropropan-1-amine	13	6	InChI=1S/C3H7F2N/c4-2-1-3(5)6/h3H,1-2,6H2	InChIKey=MSMZOWGGDMSZGN-UHFFFAOYSA-N	52.33	Pred	-81.63	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-349.822	-348.97	-305.452	-260.53	-214.793	-168.587	-122.152	-75.648	-29.157	17.243	63.523	109.645	155.61	201.403
NC(CF)(CF)	3510	95.0928	C3H7F2N	1,3-difluoropropan-2-amine	13	6	InChI=1S/C3H7F2N/c4-1-3(6)2-5/h3H,1-2,6H2	InChIKey=IYNBZJOPPCLQGM-UHFFFAOYSA-N	52.33	Pred	-81.63	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-311.705	-310.85	-267.19	-222.122	-176.222	-129.853	-83.251	-36.57	10.098	56.679	103.138	149.446	195.594	241.564
C(F)NC(F)(C)	3511	95.0928	C3H7F2N	1-fluoro-N-(fluoromethyl)ethan-1-amine	13	6	InChI=1S/C3H7F2N/c1-3(5)6-2-4/h3,6H,2H2,1H3	InChIKey=MQRVHXDYQJFKQR-UHFFFAOYSA-N	31.91	Pred	-102.89	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-342.449	-341.591	-297.716	-252.455	-206.384	-159.858	-113.115	-66.3	-19.516	27.182	73.743	120.157	166.394	212.459
CN(C(F))C(F)	3512	95.0928	C3H7F2N	1-fluoro-N-(fluoromethyl)-N-methylmethanamine	13	6	InChI=1S/C3H7F2N/c1-6(2-4)3-5/h2-3H2,1H3	InChIKey=OJEVKRSIHBOIQN-UHFFFAOYSA-N	24.07	Pred	-107.77	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-297.686	-296.829	-253.116	-207.972	-161.99	-115.531	-68.847	-22.087	24.657	71.305	117.821	164.182	210.379	256.403
CNC(C(F)F)	3513	95.0928	C3H7F2N	2,2-difluoro-N-methylethan-1-amine	13	6	InChI=1S/C3H7F2N/c1-6-2-3(4)5/h3,6H,2H2,1H3	InChIKey=BFIDWKHKCDJLQE-UHFFFAOYSA-N	31.91	Pred	-102.89	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-340.831	-339.979	-296.522	-251.643	-205.921	-159.727	-113.299	-66.785	-20.289	26.118	72.401	118.529	164.504	210.299
NC(C(F)(F)C)	3514	95.0928	C3H7F2N	2,2-difluoropropan-1-amine	13	6	InChI=1S/C3H7F2N/c1-3(4,5)2-6/h2,6H2,1H3	InChIKey=JOYPNXSNFIDVPN-UHFFFAOYSA-N	42.05	Pred	-75.92	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-388.917	-388.053	-343.877	-298.423	-252.232	-205.626	-158.832	-111.983	-65.168	-18.456	28.129	74.546	120.805	166.88
NC(C(F)CF)	3515	95.0928	C3H7F2N	2,3-difluoropropan-1-amine	13	6	InChI=1S/C3H7F2N/c4-1-3(5)2-6/h3H,1-2,6H2	InChIKey=OLGCLBPVJWYHMU-UHFFFAOYSA-N	52.33	Pred	-81.63	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-320.588	-319.74	-276.41	-231.672	-186.102	-140.062	-93.79	-47.439	-1.102	45.148	91.276	137.253	183.07	228.71
C(F)NC(CF)	3516	95.0928	C3H7F2N	2-fluoro-N-(fluoromethyl)ethan-1-amine	13	6	InChI=1S/C3H7F2N/c4-1-2-6-3-5/h6H,1-3H2	InChIKey=WTECYVRNFNXTBW-UHFFFAOYSA-N	47.7	Pred	-90.78	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-312.196	-311.344	-267.541	-222.236	-176.04	-129.335	-82.375	-35.322	11.728	58.699	105.547	152.25	198.795	245.162
NC(CC(F)F)	3517	95.0928	C3H7F2N	3,3-difluoropropan-1-amine	13	6	InChI=1S/C3H7F2N/c4-3(5)1-2-6/h3H,1-2,6H2	InChIKey=ITYSTTQEKQMPKF-UHFFFAOYSA-N	52.33	Pred	-81.63	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-358.048	-357.201	-313.898	-269.197	-223.668	-177.671	-131.44	-85.131	-38.836	7.378	53.463	99.403	145.183	190.782
C(F)(F)NC(C)	3518	95.0928	C3H7F2N	N-(difluoromethyl)ethanamine	13	6	InChI=1S/C3H7F2N/c1-2-6-3(4)5/h3,6H,2H2,1H3	InChIKey=GFBKRGHTFYNMBB-UHFFFAOYSA-N	31.91	Pred	-102.89	Pred	N		3	7	0	0	0	0	2	0	0	1	0	0	0	0	0	-368.449	-367.625	-325.26	-281.503	-236.932	-191.9	-146.647	-101.319	-56.016	-10.801	34.283	79.218	123.983	168.574
O=S(O)CN	3519	95.116	CH5NO2S	aminomethanesulfinic acid	10	5	InChI=1S/CH5NO2S/c2-1-5(3)4/h1-2H2,(H,3,4)	InChIKey=ISLGHAYMGURDSU-UHFFFAOYSA-N	252.2	Pred	52.77	Pred	N		1	5	0	0	0	0	0	0	0	1	2	0	1	0	0	-206.767	-206.108	-172.299	-136.983	-100.938	-64.504	-27.885	9.883	52.523	94.998	137.28	179.375	221.278	262.988
O=S(N)(C)=O	3520	95.116	CH5NO2S	methanesulfonamide	10	5	InChI=1S/CH5NO2S/c1-5(2,3)4/h1H3,(H2,2,3,4)	InChIKey=HNQIVZYLYMDVSB-UHFFFAOYSA-N	180.14	Pred	26.33	Pred	N		1	5	0	0	0	0	0	0	0	1	2	0	1	0	0	-252.966	-252.254	-215.837	-177.731	-138.815	-99.475	-59.921	-19.213	26.378	71.803	117.046	162.105	206.976	251.66
ClC1(F)CN1	3523	95.5014	C2H3ClFN	2-chloro-2-fluoroaziridine	8	5	InChI=1S/C2H3ClFN/c3-2(4)1-5-2/h5H,1H2	InChIKey=LWSHSVGAQSBQDL-UHFFFAOYSA-N	70.06	Pred	-28.12	Pred	N		2	3	0	0	0	1	1	0	0	1	0	0	0	0	0	-26.058	-25.618	-3.183	19.866	43.245	66.801	90.428	114.068	137.68	161.246	184.738	208.162	231.512	254.782
ClC1C(F)N1	3524	95.5014	C2H3ClFN	2-chloro-3-fluoroaziridine	8	5	InChI=1S/C2H3ClFN/c3-1-2(4)5-1/h1-2,5H	InChIKey=JFPAOVZPTJAPDT-UHFFFAOYSA-N	89.44	Pred	-36.53	Pred	N		2	3	0	0	0	1	1	0	0	1	0	0	0	0	0	-28.278	-27.838	-5.396	17.696	41.146	64.779	88.491	112.216	135.922	159.576	183.171	206.688	230.127	253.484
NCOCCl	3525	95.526	C2H6ClNO	(chloromethoxy)methanamine	11	5	InChI=1S/C2H6ClNO/c3-1-5-2-4/h1-2,4H2	InChIKey=AERFXLPQZVRDGS-UHFFFAOYSA-N	128.39	Pred	-32.07	Pred	N		2	6	0	0	0	1	0	0	0	1	1	0	0	0	0	-145.671	-144.916	-106.499	-66.971	-26.825	13.651	54.263	94.896	135.477	175.951	216.289	256.482	296.51	336.372
NCC(Cl)O	3526	95.526	C2H6ClNO	2-amino-1-chloroethan-1-ol	11	5	InChI=1S/C2H6ClNO/c3-2(5)1-4/h2,5H,1,4H2	InChIKey=AHZYHYXTZOYUEV-UHFFFAOYSA-N	156.01	Pred	-12.22	Pred	N		2	6	0	0	0	1	0	0	0	1	1	0	0	0	0	-155.14	-154.381	-115.549	-75.7	-35.285	5.417	46.237	87.064	127.826	168.477	208.988	249.34	289.533	329.56
NC(Cl)C(O)	3527	95.526	C2H6ClNO	2-amino-2-chloroethan-1-ol	11	5	InChI=1S/C2H6ClNO/c3-2(4)1-5/h2,5H,1,4H2	InChIKey=VBOHCKYFZJZSJR-UHFFFAOYSA-N	163.01	Pred	-10.17	Pred	N		2	6	0	0	0	1	0	0	0	1	1	0	0	0	0	-174.833	-174.057	-134.589	-94.111	-53.078	-11.767	29.656	71.085	112.442	153.692	194.798	235.74	276.53	317.144
NC(OC)Cl	3528	95.526	C2H6ClNO	chloro(methoxy)methanamine	11	5	InChI=1S/C2H6ClNO/c1-5-2(3)4/h2H,4H2,1H3	InChIKey=BXNWQFGCBNOWEA-UHFFFAOYSA-N	101.45	Pred	-47.44	Pred	N		2	6	0	0	0	1	0	0	0	1	1	0	0	0	0	-143.911	-143.159	-104.801	-65.44	-25.519	14.688	55.006	95.33	135.584	175.73	215.727	255.572	295.248	334.763
ClC(C)NO	3529	95.526	C2H6ClNO	N-(1-chloroethyl)hydroxylamine	11	5	InChI=1S/C2H6ClNO/c1-2(3)4-5/h2,4-5H,1H3	InChIKey=CRKHBAPHFPLWFX-UHFFFAOYSA-N	162.01	Pred	-25.76	Pred	N		2	6	0	0	0	1	0	0	0	1	1	0	0	0	0	-73.802	-73.047	-34.611	4.852	44.883	85.207	125.649	166.097	206.476	246.747	286.875	326.849	366.658	406.304
ClCN(O)C	3530	95.526	C2H6ClNO	N-(chloromethyl)-N-methylhydroxylamine	11	5	InChI=1S/C2H6ClNO/c1-4(5)2-3/h5H,2H2,1H3	InChIKey=ZAPBEKMMJVEPBI-UHFFFAOYSA-N	232.26	Pred	15.23	Pred	N		2	6	0	0	0	1	0	0	0	1	1	0	0	0	0	-34.141	-33.385	4.985	44.385	84.353	124.61	164.973	205.34	245.631	285.81	325.844	365.715	405.422	444.96
ClCNOC	3531	95.526	C2H6ClNO	N-(chloromethyl)-O-methylhydroxylamine	11	5	InChI=1S/C2H6ClNO/c1-5-4-2-3/h4H,2H2,1H3	InChIKey=RTGDMVPLPPCXBH-UHFFFAOYSA-N	110.18	Pred	-52.69	Pred	N		2	6	0	0	0	1	0	0	0	1	1	0	0	0	0	-22.456	-21.706	16.476	55.773	95.688	135.921	176.286	216.672	256.994	297.202	337.273	377.194	416.941	456.529
NOC(C)Cl	3532	95.526	C2H6ClNO	O-(1-chloroethyl)hydroxylamine	11	5	InChI=1S/C2H6ClNO/c1-2(3)5-4/h2H,4H2,1H3	InChIKey=YGPOFPAEARYZIN-UHFFFAOYSA-N	101.45	Pred	-47.44	Pred	N		2	6	0	0	0	1	0	0	0	1	1	0	0	0	0	-57.677	-56.921	-18.259	21.439	61.724	102.311	143.022	183.75	224.419	264.973	305.394	345.657	385.761	425.694
NOCCCl	3533	95.526	C2H6ClNO	O-(2-chloroethyl)hydroxylamine	11	5	InChI=1S/C2H6ClNO/c3-1-2-5-4/h1-2,4H2	InChIKey=OKGIAROPPUCMST-UHFFFAOYSA-N	128.39	Pred	-32.07	Pred	N		2	6	0	0	0	1	0	0	0	1	1	0	0	0	0	-18.917	-18.158	20.626	60.599	101.247	142.262	183.437	224.656	265.831	306.911	347.867	388.674	429.329	469.816
CNOCCl	3534	95.526	C2H6ClNO	O-(chloromethyl)-N-methylhydroxylamine	11	5	InChI=1S/C2H6ClNO/c1-4-5-2-3/h4H,2H2,1H3	InChIKey=MXWQXUQDPCPRGK-UHFFFAOYSA-N	110.18	Pred	-52.69	Pred	N		2	6	0	0	0	1	0	0	0	1	1	0	0	0	0	-24.715	-23.959	14.686	54.455	94.851	135.579	176.443	217.325	258.153	298.872	339.449	379.875	420.137	460.229
PC(F)=CF	3536	96.0166	C2H3F2P	(1,2-difluorovinyl)phosphane	8	5	InChI=1S/C2H3F2P/c3-1-2(4)5/h1H,5H2	InChIKey=MRTLBQOPNISZGS-UHFFFAOYSA-N	39.85	Pred	-118.87	Pred	N		2	3	0	0	0	0	2	0	0	0	0	1	0	0	0	-313.064	-312.802	-299.013	-284.542	-269.661	-254.52	-239.227	-223.846	-208.426	-192.993	-176.492	-155.866	-135.046	-114.46
PC=C(F)F	3537	96.0166	C2H3F2P	(2,2-difluorovinyl)phosphane	8	5	InChI=1S/C2H3F2P/c3-2(4)1-5/h1H,5H2	InChIKey=NKFDWLDISMIIRF-UHFFFAOYSA-N	39.85	Pred	-118.87	Pred	N		2	3	0	0	0	0	2	0	0	0	0	1	0	0	0	-354.057	-353.79	-339.819	-325.148	-310.058	-294.71	-279.201	-263.606	-247.959	-232.3	-215.572	-194.724	-173.681	-152.86
FC1(F)CP1	3538	96.0166	C2H3F2P	2,2-difluorophosphirane	8	5	InChI=1S/C2H3F2P/c3-2(4)1-5-2/h5H,1H2	InChIKey=IJRYTSVQPVVSQC-UHFFFAOYSA-N	3.84	Pred	-105.37	Pred	N		2	3	0	0	0	0	2	0	0	0	0	1	0	0	0	-269.663	-269.356	-253.535	-236.97	-219.987	-202.753	-185.363	-167.895	-150.386	-132.858	-114.272	-91.571	-68.659	-45.991
FC1C(F)P1	3539	96.0166	C2H3F2P	2,3-difluorophosphirane	8	5	InChI=1S/C2H3F2P/c3-1-2(4)5-1/h1-2,5H	InChIKey=QPXNQIMHYJEQHA-UHFFFAOYSA-N	10.34	Pred	-117.54	Pred	N		2	3	0	0	0	0	2	0	0	0	0	1	0	0	0	-222.593	-222.288	-206.454	-189.839	-172.78	-155.45	-137.956	-120.377	-102.751	-85.112	-66.405	-43.574	-20.548	2.244
O=P(O)OC	3540	96.0218	CH5O3P	methyl hydrogen phosphonate	10	5	InChI=1S/CH5O3P/c1-4-5(2)3/h5H,1H3,(H,2,3)	InChIKey=QCMYYKRYFNMIEC-UHFFFAOYSA-N	184.5	Pred	-22.51	Pred	N		1	5	0	0	0	0	0	0	0	0	3	1	0	0	0	-748.828	-748.147	-713.282	-677.438	-641.086	-604.484	-567.787	-531.092	-494.458	-457.921	-420.426	-378.935	-337.351	-296.113
O=P(O)(C)O	3541	96.0218	CH5O3P	methylphosphonic acid	10	5	InChI=1S/CH5O3P/c1-5(2,3)4/h1H3,(H2,2,3,4)	InChIKey=YACKEPLHDIMKIO-UHFFFAOYSA-N	248.43	Pred	108.5	Exp	Y	(Metcalf et al. 2012)	1	5	0	0	0	0	0	0	0	0	3	1	0	0	0	-914.822	-914.209	-882.852	-850.664	-818.07	-785.287	-752.441	-719.625	-686.889	-654.259	-620.684	-583.11	-545.45	-508.138
NP(=O)(N)O	3542	96.0258	H5N2O2P	phosphorodiamidic acid	10	5	InChI=1S/H5N2O2P/c1-5(2,3)4/h(H5,1,2,3,4)	InChIKey=ANCLJVISBRWUTR-UHFFFAOYSA-N	480	Pred	90.27	Pred	N		0	5	0	0	0	0	0	0	0	2	2	1	0	0	0	-495.426	-494.591	-451.913	-408.311	-364.27	-320.062	-275.827	-231.671	-187.636	-143.759	-98.989	-50.271	-1.512	46.851
OC(=O)C(F)(F)	3543	96.0328	C2H2F2O2	2,2-difluoroacetic acid	8	6	InChI=1S/C2H2F2O2/c3-1(4)2(5)6/h1H,(H,5,6)	InChIKey=PBWZKZYHONABLN-UHFFFAOYSA-N	133	Exp	-1	Exp	N		2	2	0	0	0	0	2	0	0	0	2	0	0	0	0	-710.684	-710.239	-687.873	-665.184	-642.347	-619.444	-596.541	-573.676	-550.867	-528.131	-505.471	-482.901	-460.409	-438.001
NC(N(F)F)=O	3544	96.0368	CH2F2N2O	1,1-difluorourea	8	6	InChI=1S/CH2F2N2O/c2-5(3)1(4)6/h(H2,4,6)	InChIKey=PEKHMUDWOZYAOC-UHFFFAOYSA-N	158.3	Pred	13.27	Pred	N		1	2	0	0	0	0	2	0	0	2	1	0	0	0	0	-139.244	-138.62	-107.246	-75.5	-43.617	-11.717	20.125	51.869	83.494	114.995	146.355	177.583	208.681	239.645
FNC(NF)=O	3545	96.0368	CH2F2N2O	1,3-difluorourea	8	6	InChI=1S/CH2F2N2O/c2-4-1(6)5-3/h(H2,4,5,6)	InChIKey=VPORZMCRPQERCX-UHFFFAOYSA-N	153.52	Pred	9.38	Pred	N		1	2	0	0	0	0	2	0	0	2	1	0	0	0	0	-52.998	-52.36	-20.23	12.33	45.072	77.853	110.604	143.259	175.81	208.234	240.523	272.681	304.704	336.593
FCPOC	3549	96.0412	C2H6FOP	(fluoromethyl)(methoxy)phosphane	11	5	InChI=1S/C2H6FOP/c1-4-5-2-3/h5H,2H2,1H3	InChIKey=DAKKYUMHXNDILK-UHFFFAOYSA-N	41.07	Pred	-106.36	Pred	N		2	6	0	0	0	0	1	0	0	0	1	1	0	0	0	-354.12	-353.511	-321.993	-289.262	-255.841	-222.03	-188.025	-153.941	-119.86	-85.835	-50.819	-11.768	27.385	66.222
O=P(C)CF	3550	96.0412	C2H6FOP	(fluoromethyl)(methyl)phosphine oxide	11	5	InChI=1S/C2H6FOP/c1-5(4)2-3/h5H,2H2,1H3	InChIKey=CJKRCOFYJSEXCL-UHFFFAOYSA-N	84.58	Pred	-87.27	Pred	N		2	6	0	0	0	0	1	0	0	0	1	1	0	0	0	-427.795	-427.179	-395.415	-362.384	-328.63	-294.462	-260.077	-225.609	-191.123	-156.686	-121.255	-81.787	-42.206	-2.943
C(C1F)(C1(F)F)	3551	96.0522	C3H3F3	1,1,2-trifluorocyclopropane	9	6	InChI=1S/C3H3F3/c4-2-1-3(2,5)6/h2H,1H2	InChIKey=FLGZTFCSEYVPGT-UHFFFAOYSA-N	-17.64	Pred	-117.09	Pred	N		3	3	0	0	0	0	3	0	0	0	0	0	0	0	0	-455.464	-455.044	-433.538	-411.409	-388.904	-366.186	-343.351	-320.471	-297.581	-274.705	-251.873	-229.095	-206.362	-183.689
C(C(F)=C(F)F)	3552	96.0522	C3H3F3	1,1,2-trifluoroprop-1-ene	9	6	InChI=1S/C3H3F3/c1-2(4)3(5)6/h1H3	InChIKey=LNGDLROYEAUMEQ-UHFFFAOYSA-N	-6.21	Pred	-149.05	Pred	N		3	3	0	0	0	0	3	0	0	0	0	0	0	0	0	-511.175	-510.794	-491.346	-471.396	-451.128	-430.657	-410.08	-389.45	-368.808	-348.181	-327.591	-307.054	-286.561	-266.125
C(F)(C=C(F)F)	3553	96.0522	C3H3F3	1,1,3-trifluoroprop-1-ene	9	6	InChI=1S/C3H3F3/c4-2-1-3(5)6/h1H,2H2	InChIKey=URZZGOOCQOQVOC-UHFFFAOYSA-N	1.33	Pred	-139.87	Pred	N		3	3	0	0	0	0	3	0	0	0	0	0	0	0	0	-495.692	-495.301	-475.441	-454.955	-434.076	-412.949	-391.686	-370.35	-348.985	-327.63	-306.3	-285.013	-263.769	-242.583
C(F)(C1F)(C1F)	3554	96.0522	C3H3F3	1,2,3-trifluorocyclopropane	9	6	InChI=1S/C3H3F3/c4-1-2(5)3(1)6/h1-3H	InChIKey=CUZPFBIURYEASM-UHFFFAOYSA-N	-10.99	Pred	-129.22	Pred	N		3	3	0	0	0	0	3	0	0	0	0	0	0	0	0	-418.651	-418.232	-396.831	-374.757	-352.287	-329.577	-306.738	-283.84	-260.929	-238.032	-215.179	-192.363	-169.605	-146.903
C(F)(C(F)=CF)	3555	96.0522	C3H3F3	1,2,3-trifluoroprop-1-ene	9	6	InChI=1S/C3H3F3/c4-1-3(6)2-5/h1H,2H2	InChIKey=TXHNVFGQJAAUNB-UHFFFAOYSA-N	1.33	Pred	-139.87	Pred	N		3	3	0	0	0	0	3	0	0	0	0	0	0	0	0	-468.768	-468.375	-448.205	-427.418	-406.24	-384.826	-363.271	-341.657	-320.01	-298.376	-276.775	-255.212	-233.705	-212.246
C(F)(F)(C=CF)	3556	96.0522	C3H3F3	1,3,3-trifluoroprop-1-ene	9	6	InChI=1S/C3H3F3/c4-2-1-3(5)6/h1-3H	InChIKey=FFTOUVYEKNGDCM-UHFFFAOYSA-N	-7.79	Pred	-143.06	Pred	N		3	3	0	0	0	0	3	0	0	0	0	0	0	0	0	-500.951	-500.561	-480.712	-460.242	-439.379	-418.272	-397.03	-375.723	-354.393	-333.068	-311.781	-290.538	-269.341	-248.196
C(F)(F)(C(F)=C)	3557	96.0522	C3H3F3	2,3,3-trifluoroprop-1-ene	9	6	InChI=1S/C3H3F3/c1-2(4)3(5)6/h3H,1H2	InChIKey=JMRIJKGIVGYIAD-UHFFFAOYSA-N	-26.2	Pred	-153.75	Pred	N		3	3	0	0	0	0	3	0	0	0	0	0	0	0	0	-500.657	-500.264	-480.14	-459.447	-438.403	-417.142	-395.766	-374.343	-352.904	-331.482	-310.1	-288.769	-267.479	-246.254
C(F)(F)(F)(C=C)	3558	96.0522	C3H3F3	3,3,3-trifluoroprop-1-ene	9	6	InChI=1S/C3H3F3/c1-2-3(4,5)6/h2H,1H2	InChIKey=FDMFUZHCIRHGRG-UHFFFAOYSA-N	-17	Exp	-139.09	Pred	N		3	3	0	0	0	0	3	0	0	0	0	0	0	0	0	-553.544	-553.136	-532.353	-511.034	-489.382	-467.531	-445.572	-423.569	-401.554	-379.563	-357.609	-335.698	-313.84	-292.043
C#CP1C=CC1	3559	96.0688	C5H5P	1-ethynyl-1,2-dihydrophosphete	11	6	InChI=1S/C5H5P/c1-2-6-4-3-5-6/h1,3-4H,5H2	InChIKey=YYNMIVHFKOFSFA-UHFFFAOYSA-N	111.82	Pred	-45.94	Pred	N		5	5	0	0	0	0	0	0	0	0	0	1	0	0	0	404.948	405.101	413.613	422.986	432.898	443.177	453.713	464.417	475.243	486.144	498.168	514.353	530.772	547.004
CP(C#C)C#C	3560	96.0688	C5H5P	diethynyl(methyl)phosphane	11	6	InChI=1S/C5H5P/c1-4-6(3)5-2/h1-2H,3H3	InChIKey=DNGKOUNSNWKJKP-UHFFFAOYSA-N	106.13	Pred	-35.59	Pred	N		5	5	0	0	0	0	0	0	0	0	0	1	0	0	0	405.889	405.994	411.739	418.092	424.833	431.861	439.089	446.462	453.934	461.467	470.114	482.92	495.955	508.796
C#CPCC#C	3561	96.0688	C5H5P	ethynyl(prop-2-yn-1-yl)phosphane	11	6	InChI=1S/C5H5P/c1-3-5-6-4-2/h1-2,6H,5H2	InChIKey=HOLMLCHJDZKESW-UHFFFAOYSA-N	105.17	Pred	-35.18	Pred	N		5	5	0	0	0	0	0	0	0	0	0	1	0	0	0	419.157	419.263	425.179	431.808	438.888	446.288	453.909	461.681	469.564	477.512	486.572	499.794	513.25	526.505
C#CC(P)C#C	3562	96.0688	C5H5P	penta-1,4-diyn-3-ylphosphane	11	6	InChI=1S/C5H5P/c1-3-5(6)4-2/h1-2,5H,6H2	InChIKey=SJLZECKSIJHBKP-UHFFFAOYSA-N	111.25	Pred	-32.72	Pred	N		5	5	0	0	0	0	0	0	0	0	0	1	0	0	0	438.677	438.794	445.228	452.391	460.017	467.963	476.133	484.45	492.873	501.364	510.96	524.716	538.697	552.483
C(F)(F)OC(C)	3563	96.0768	C3H6F2O	(difluoromethoxy)ethane	12	6	InChI=1S/C3H6F2O/c1-2-6-3(4)5/h3H,2H2,1H3	InChIKey=KJDVOYQUOWRVOA-UHFFFAOYSA-N	9.62	Pred	-124.61	Pred	N		3	6	0	0	0	0	2	0	0	0	1	0	0	0	0	-557.035	-556.321	-519.898	-482.329	-444.092	-405.477	-366.683	-327.84	-289.019	-250.278	-211.644	-173.148	-134.788	-96.582
COC(F)(F)(C)	3564	96.0768	C3H6F2O	1,1-difluoro-1-methoxyethane	12	6	InChI=1S/C3H6F2O/c1-3(4,5)6-2/h1-2H3	InChIKey=KXJKVXPCLHYFFJ-UHFFFAOYSA-N	-1.24	Pred	-119.07	Pred	N		3	6	0	0	0	0	2	0	0	0	1	0	0	0	0	-600.271	-599.551	-562.9	-525.194	-486.874	-448.223	-409.418	-370.573	-331.77	-293.046	-254.448	-215.98	-177.657	-139.485
COC(C(F)F)	3565	96.0768	C3H6F2O	1,1-difluoro-2-methoxyethane	12	6	InChI=1S/C3H6F2O/c1-6-2-3(4)5/h3H,2H2,1H3	InChIKey=CRGZRXUKXVTRNO-UHFFFAOYSA-N	48.5	Exp	-124.61	Pred	N		3	6	0	0	0	0	2	0	0	0	1	0	0	0	0	-518.972	-518.276	-482.505	-445.577	-407.976	-369.995	-331.829	-293.609	-255.406	-217.284	-179.276	-141.39	-103.651	-66.06
OC(F)(F)(CC)	3566	96.0768	C3H6F2O	1,1-difluoropropan-1-ol	12	6	InChI=1S/C3H6F2O/c1-2-3(4,5)6/h6H,2H2,1H3	InChIKey=RHZFDRSWJULINI-UHFFFAOYSA-N	49.92	Pred	-84.84	Pred	N		3	6	0	0	0	0	2	0	0	0	1	0	0	0	0	-636.149	-635.421	-598.37	-560.278	-521.599	-482.594	-443.443	-404.261	-365.116	-326.066	-287.13	-248.34	-209.686	-171.188
OC(C)(C(F)F)	3567	96.0768	C3H6F2O	1,1-difluoropropan-2-ol	12	6	InChI=1S/C3H6F2O/c1-2(6)3(4)5/h2-3,6H,1H3	InChIKey=AKVKBTWZKYWPNV-UHFFFAOYSA-N	56.63	Pred	-99.09	Pred	N		3	6	0	0	0	0	2	0	0	0	1	0	0	0	0	-565.459	-564.753	-528.718	-491.651	-453.982	-415.988	-377.843	-339.663	-301.525	-263.47	-225.537	-187.744	-150.089	-112.583
COC(F)(CF)	3568	96.0768	C3H6F2O	1,2-difluoro-1-methoxyethane	12	6	InChI=1S/C3H6F2O/c1-6-3(5)2-4/h3H,2H2,1H3	InChIKey=HYAPEOONJWHTGU-UHFFFAOYSA-N	9.62	Pred	-124.61	Pred	N		3	6	0	0	0	0	2	0	0	0	1	0	0	0	0	-510.909	-510.181	-473.078	-434.821	-395.877	-356.56	-317.061	-277.506	-237.968	-198.509	-159.169	-119.953	-80.885	-41.96
OC(F)(C(F)C)	3569	96.0768	C3H6F2O	1,2-difluoropropan-1-ol	12	6	InChI=1S/C3H6F2O/c1-2(4)3(5)6/h2-3,6H,1H3	InChIKey=JEKQZNWOZBLWPV-UHFFFAOYSA-N	56.63	Pred	-99.09	Pred	N		3	6	0	0	0	0	2	0	0	0	1	0	0	0	0	-562.174	-561.444	-524.114	-485.721	-446.709	-407.366	-367.868	-328.335	-288.836	-249.422	-210.135	-170.98	-131.971	-93.108
OC(F)(C)(CF)	3570	96.0768	C3H6F2O	1,2-difluoropropan-2-ol	12	6	InChI=1S/C3H6F2O/c1-3(5,6)2-4/h6H,2H2,1H3	InChIKey=ZVLZGXNWNSWOCW-UHFFFAOYSA-N	49.92	Pred	-84.84	Pred	N		3	6	0	0	0	0	2	0	0	0	1	0	0	0	0	-574.146	-573.414	-536.011	-497.601	-458.618	-419.317	-379.89	-340.433	-301.026	-261.707	-222.517	-183.469	-144.562	-105.814
OC(F)(CCF)	3571	96.0768	C3H6F2O	1,3-difluoropropan-1-ol	12	6	InChI=1S/C3H6F2O/c4-2-1-3(5)6/h3,6H,1-2H2	InChIKey=CYWOUUWCMAHIGZ-UHFFFAOYSA-N	71.9	Pred	-87.14	Pred	N		3	6	0	0	0	0	2	0	0	0	1	0	0	0	0	-557.339	-556.624	-519.997	-482.223	-443.776	-404.956	-365.964	-326.913	-287.885	-248.942	-210.109	-171.409	-132.85	-94.438
OC(CF)(CF)	3572	96.0768	C3H6F2O	1,3-difluoropropan-2-ol	12	6	InChI=1S/C3H6F2O/c4-1-3(6)2-5/h3,6H,1-2H2	InChIKey=PVDLUGWWIOGCNH-UHFFFAOYSA-N	55	Exp	-87.14	Pred	N		3	6	0	0	0	0	2	0	0	0	1	0	0	0	0	-515.144	-514.413	-477.033	-438.521	-399.349	-359.804	-320.087	-280.313	-240.565	-200.898	-161.342	-121.917	-82.629	-43.493
C(F)OC(F)(C)	3573	96.0768	C3H6F2O	1-fluoro-1-(fluoromethoxy)ethane	12	6	InChI=1S/C3H6F2O/c1-3(5)6-2-4/h3H,2H2,1H3	InChIKey=SZGZGUYIJDIGSU-UHFFFAOYSA-N	9.62	Pred	-124.61	Pred	N		3	6	0	0	0	0	2	0	0	0	1	0	0	0	0	-549.129	-548.393	-510.745	-471.931	-432.432	-392.555	-352.499	-312.382	-272.297	-232.284	-192.387	-152.619	-112.999	-73.517
C(F)OC(CF)	3574	96.0768	C3H6F2O	1-fluoro-2-(fluoromethoxy)ethane	12	6	InChI=1S/C3H6F2O/c4-1-2-6-3-5/h1-3H2	InChIKey=VRKASGDGZLYKIO-UHFFFAOYSA-N	25.86	Pred	-112.37	Pred	N		3	6	0	0	0	0	2	0	0	0	1	0	0	0	0	-500.901	-500.192	-463.901	-426.374	-388.113	-349.436	-310.559	-271.602	-232.655	-193.783	-155.009	-116.37	-77.863	-39.507
OC(C(F)(F)C)	3575	96.0768	C3H6F2O	2,2-difluoropropan-1-ol	12	6	InChI=1S/C3H6F2O/c1-3(4,5)2-6/h6H,2H2,1H3	InChIKey=CKLONJANQGBREW-UHFFFAOYSA-N	70.06	Pred	-78.96	Pred	N		3	6	0	0	0	0	2	0	0	0	1	0	0	0	0	-586.423	-585.683	-547.967	-509.234	-469.924	-430.3	-390.535	-350.747	-310.997	-271.346	-231.813	-192.42	-153.176	-114.078
OC(C(F)CF)	3576	96.0768	C3H6F2O	2,3-difluoropropan-1-ol	12	6	InChI=1S/C3H6F2O/c4-1-3(5)2-6/h3,6H,1-2H2	InChIKey=DSUJAEUBQCDOIH-UHFFFAOYSA-N	79.95	Pred	-84.78	Pred	N		3	6	0	0	0	0	2	0	0	0	1	0	0	0	0	-524.238	-523.51	-486.418	-448.177	-409.271	-369.99	-330.532	-291.014	-251.523	-212.111	-172.808	-133.636	-94.605	-55.721
OC(CC(F)F)	3577	96.0768	C3H6F2O	3,3-difluoropropan-1-ol	12	6	InChI=1S/C3H6F2O/c4-3(5)1-2-6/h3,6H,1-2H2	InChIKey=NKLMUTXYDLKTQU-UHFFFAOYSA-N	79.95	Pred	-84.78	Pred	N		3	6	0	0	0	0	2	0	0	0	1	0	0	0	0	-559.183	-558.461	-521.627	-483.658	-445.027	-406.031	-366.854	-327.632	-288.428	-249.308	-210.299	-171.417	-132.682	-94.097
NNC(F)(F)(C)	3578	96.0808	C2H6F2N2	(1,1-difluoroethyl)hydrazine	12	6	InChI=1S/C2H6F2N2/c1-2(3,4)6-5/h6H,5H2,1H3	InChIKey=QFZDRMVKALDIKK-UHFFFAOYSA-N	64.42	Pred	-48.69	Pred	N		2	6	0	0	0	0	2	0	0	2	0	0	0	0	0	-294.268	-293.345	-246.339	-198.179	-149.368	-100.23	-50.961	-1.693	47.503	96.569	145.471	194.203	242.742	291.084
NNC(F)(CF)	3579	96.0808	C2H6F2N2	(1,2-difluoroethyl)hydrazine	12	6	InChI=1S/C2H6F2N2/c3-1-2(4)6-5/h2,6H,1,5H2	InChIKey=YLNDSMWNTILNOS-UHFFFAOYSA-N	74.39	Pred	-54.49	Pred	N		2	6	0	0	0	0	2	0	0	2	0	0	0	0	0	-223.572	-222.656	-175.831	-127.707	-78.844	-29.582	19.856	69.325	118.74	168.045	217.193	266.175	314.979	363.59
NNC(C(F)F)	3580	96.0808	C2H6F2N2	(2,2-difluoroethyl)hydrazine	12	6	InChI=1S/C2H6F2N2/c3-2(4)1-6-5/h2,6H,1,5H2	InChIKey=YSIWOENJQAUPPK-UHFFFAOYSA-N	74.39	Pred	-54.49	Pred	N		2	6	0	0	0	0	2	0	0	2	0	0	0	0	0	-258.758	-257.856	-211.731	-164.303	-116.128	-67.553	-18.802	29.987	78.724	127.355	175.833	224.143	272.276	320.22
CN(C(F)(F))N	3581	96.0808	C2H6F2N2	1-(difluoromethyl)-1-methylhydrazine	12	6	InChI=1S/C2H6F2N2/c1-6(5)2(3)4/h2H,5H2,1H3	InChIKey=VVLQGSFWHYAIGT-UHFFFAOYSA-N	51.61	Pred	-71.24	Pred	N		2	6	0	0	0	0	2	0	0	2	0	0	0	0	0	-256.27	-255.345	-208.212	-159.879	-110.875	-61.532	-12.055	37.424	86.834	136.111	185.215	234.143	282.878	331.427
CNNC(F)(F)	3582	96.0808	C2H6F2N2	1-(difluoromethyl)-2-methylhydrazine	12	6	InChI=1S/C2H6F2N2/c1-5-6-2(3)4/h2,5-6H,1H3	InChIKey=PWGOHSLDXCQADB-UHFFFAOYSA-N	54.58	Pred	-75.58	Pred	N		2	6	0	0	0	0	2	0	0	2	0	0	0	0	0	-259.009	-258.093	-211.453	-163.547	-114.925	-65.925	-16.775	32.389	81.488	130.463	179.273	227.908	276.359	324.617
C(F)N(C(F))N	3583	96.0808	C2H6F2N2	1,1-bis(fluoromethyl)hydrazine	12	6	InChI=1S/C2H6F2N2/c3-1-6(5)2-4/h1-2,5H2	InChIKey=YBHHVTDKDHAUDD-UHFFFAOYSA-N	66.99	Pred	-59.25	Pred	N		2	6	0	0	0	0	2	0	0	2	0	0	0	0	0	-208.355	-207.436	-160.469	-112.226	-63.254	-13.901	35.611	85.139	134.606	183.951	233.135	282.144	330.967	379.595
C(F)NNC(F)	3584	96.0808	C2H6F2N2	1,2-bis(fluoromethyl)hydrazine	12	6	InChI=1S/C2H6F2N2/c3-1-5-6-2-4/h5-6H,1-2H2	InChIKey=SNZFFDOFOSJFFC-UHFFFAOYSA-N	69.9	Pred	-63.6	Pred	N		2	6	0	0	0	0	2	0	0	2	0	0	0	0	0	-196.825	-195.907	-148.87	-100.467	-51.28	-1.669	48.123	97.951	147.727	197.393	246.902	296.245	345.407	394.374
FC1(F)CS1	3585	96.0948	C2H2F2S	2,2-difluorothiirane	7	5	InChI=1S/C2H2F2S/c3-2(4)1-5-2/h1H2	InChIKey=KZHNBUKARHWBOI-UHFFFAOYSA-N	35.42	Pred	-66.68	Pred	N		2	2	0	0	0	0	2	0	0	0	0	0	1	0	0	-291.378	-291.218	-282.796	-273.199	-262.978	-252.375	-241.514	-229.396	-212.274	-195.176	-178.124	-161.107	-144.134	-127.201
FC1C(F)S1	3586	96.0948	C2H2F2S	2,3-difluorothiirane	7	5	InChI=1S/C2H2F2S/c3-1-2(4)5-1/h1-2H	InChIKey=WHEHARLKIQJDDA-UHFFFAOYSA-N	41.66	Pred	-78.93	Pred	N		2	2	0	0	0	0	2	0	0	0	0	0	1	0	0	-247.595	-247.44	-239.139	-229.619	-219.463	-208.905	-198.088	-186.007	-168.914	-151.85	-134.823	-117.84	-100.893	-83.989
CS(=O)(O)=O	3587	96.1	CH4O3S	methanesulfonic acid	9	5	InChI=1S/CH4O3S/c1-5(2,3)4/h1H3,(H,2,3,4)	InChIKey=AFVFQIVMOAPDHO-UHFFFAOYSA-N	167	Exp	20	Exp	Y	(Bentley and Chasteen 2004)	1	4	0	0	0	0	0	0	0	0	3	0	1	0	0	-435.101	-434.272	-392.136	-348.72	-304.709	-260.401	-215.958	-170.392	-119.952	-69.684	-19.588	30.341	80.09	129.676
O=S(O)OC	3588	96.1	CH4O3S	methyl hydrogen sulfite	9	5	InChI=1S/CH4O3S/c1-4-5(2)3/h1H3,(H,2,3)	InChIKey=QFUDHWDUKUCCHZ-UHFFFAOYSA-N	222.99	Pred	13.73	Pred	N		1	4	0	0	0	0	0	0	0	0	3	0	1	0	0	-424.882	-424.316	-395.504	-365.407	-334.703	-303.69	-272.525	-240.231	-203.058	-166.047	-129.201	-92.527	-56.023	-19.679
O=S(=O)(N)N	3589	96.104	H4N2O2S	sulfuric diamide	9	5	InChI=1S/H4N2O2S/c1-5(2,3)4/h(H4,1,2,3,4)	InChIKey=NVBFHJWHLNUMCV-UHFFFAOYSA-N	581.45	Pred	250.65	Pred	N		0	4	0	0	0	0	0	0	0	2	2	0	1	0	0	-207.066	-206.31	-167.772	-127.912	-87.47	-46.765	-5.962	35.915	82.611	129.092	175.347	221.39	267.219	312.832
F[Si](O)(O)C	3590	96.1324	CH5FO2Si	fluoro(methyl)silanediol	10	5	InChI=1S/CH5FO2Si/c1-5(2,3)4/h3-4H,1H3	InChIKey=PVSXBUXZKLWSSG-UHFFFAOYSA-N	109.5	Pred	-45.88	Pred	N		1	5	0	0	0	0	1	0	0	0	2	0	0	0	1	-981.325	-980.686	-948.475	-915.729	-882.747	-849.691	-816.648	-783.687	-750.831	-718.113	-685.527	-653.091	-620.796	-588.637
C1=CC1=CC=S	3591	96.147	C5H4S	2-(cycloprop-2-en-1-ylidene)ethanethial	10	6	InChI=1S/C5H4S/c6-4-3-5-1-2-5/h1-4H	InChIKey=SWDXBOBXFXGCCT-UHFFFAOYSA-N	70.82	Pred	-76.12	Pred	N		5	4	0	0	0	0	0	0	0	0	0	0	1	0	0	411.7	411.695	411.987	413.656	416.105	419.085	422.432	427.136	436.921	446.746	456.583	466.416	476.249	486.061
C#CCC1=CS1	3592	96.147	C5H4S	2-(prop-2-yn-1-yl)thiirene	10	6	InChI=1S/C5H4S/c1-2-3-5-4-6-5/h1,4H,3H2	InChIKey=JNKCCLUFIBIAAQ-UHFFFAOYSA-N	133.98	Pred	-1.3	Pred	N		5	4	0	0	0	0	0	0	0	0	0	0	1	0	0	428.863	428.846	428.396	429.192	430.684	432.66	434.977	438.635	447.368	456.128	464.902	473.672	482.443	491.197
CC(S1)=C1C#C	3593	96.147	C5H4S	2-ethynyl-3-methylthiirene	10	6	InChI=1S/C5H4S/c1-3-5-4(2)6-5/h1H,2H3	InChIKey=ZTKFXBJLVIBNNJ-UHFFFAOYSA-N	132.03	Pred	4.39	Pred	N		5	4	0	0	0	0	0	0	0	0	0	0	1	0	0	399.899	399.874	399.096	399.509	400.604	402.177	404.089	407.341	415.67	424.035	432.407	440.783	449.152	457.516
C1(S2)=C2C=CC1	3594	96.147	C5H4S	6-thiabicyclo[3.1.0]hexa-1(5),2-diene	10	6	InChI=1S/C5H4S/c1-2-4-5(3-1)6-4/h1-2H,3H2	InChIKey=NLUFWVLWNYOWKJ-UHFFFAOYSA-N	137.48	Pred	-6.03	Pred	N		5	4	0	0	0	0	0	0	0	0	0	0	1	0	0	451.901	451.937	454.344	458.309	463.166	468.614	474.477	481.712	494.048	506.431	518.829	531.233	543.639	556.032
S=C/1/C=C\C=C\1	3595	96.147	C5H4S	cyclopenta-2,4-diene-1-thione	10	6	InChI=1S/C5H4S/c6-5-3-1-2-4-5/h1-4H	InChIKey=LTVUVBXSNMDXAL-UHFFFAOYSA-N	209.92	Pred	-9.61	Pred	N		5	4	0	0	0	0	0	0	0	0	0	0	1	0	0	267.552	267.594	270.435	274.853	280.171	286.095	292.437	300.162	312.994	325.872	338.781	351.693	364.604	377.516
SC(C#C)C#C	3596	96.147	C5H4S	penta-1,4-diyne-3-thiol	10	6	InChI=1S/C5H4S/c1-3-5(6)4-2/h1-2,5-6H	InChIKey=CCBBVIBUCPXJBR-UHFFFAOYSA-N	132.88	Pred	-23.86	Pred	N		5	4	0	0	0	0	0	0	0	0	0	0	1	0	0	409.899	409.875	409.035	409.291	410.145	411.418	412.993	415.876	423.819	431.779	439.737	447.697	455.638	463.566
F[Si](C)(C)F	3597	96.1518	C2H6F2Si	difluorodimethylsilane	11	5	InChI=1S/C2H6F2Si/c1-5(2,3)4/h1-2H3	InChIKey=XRRDNAZMVAXXQP-UHFFFAOYSA-N	-31.06	Pred	-141.81	Pred	N		2	6	0	0	0	0	2	0	0	0	0	0	0	0	1	-806.316	-805.731	-775.866	-745.134	-713.909	-682.421	-650.814	-619.173	-587.565	-556.022	-524.57	-493.226	-461.986	-430.861
C[Si]1(CC1)C#C	3598	96.204	C5H8Si	1-ethynyl-1-methylsilirane	14	6	InChI=1S/C5H8Si/c1-3-6(2)4-5-6/h1H,4-5H2,2H3	InChIKey=WERJJAVXHLHDEZ-UHFFFAOYSA-N	48.94	Pred	-25.31	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	1	193.678	194.11	216.57	240.085	264.244	288.803	313.591	338.505	363.464	388.421	413.335	438.188	462.974	487.676
[Si]12(CC=C2)CC1	3599	96.204	C5H8Si	3-silaspiro[2.3]hex-4-ene	14	6	InChI=1S/C5H8Si/c1-2-6(3-1)4-5-6/h1-2H,3-5H2	InChIKey=IVXDSGGYFICZJW-UHFFFAOYSA-N	55.13	Pred	-35.52	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	0	0	1	202.67	203.153	228.222	254.663	281.929	309.702	337.78	366.02	394.335	422.664	450.966	479.215	507.401	535.51
O=PCCl	3601	96.4498	CH2ClOP	(chloromethyl)(oxo)phosphane	6	4	InChI=1S/CH2ClOP/c2-1-4-3/h1H2	InChIKey=XUHOACLGQWANMS-UHFFFAOYSA-N	124.47	Pred	-58.41	Pred	N		1	2	0	0	0	1	0	0	0	0	1	1	0	0	0	-258.857	-258.699	-250.305	-241.679	-233.108	-224.724	-216.598	-208.774	-201.269	-194.091	-186.158	-174.411	-162.752	-151.597
C(=O)C(Cl)(F)	3602	96.4854	C2H2ClFO	2-chloro-2-fluoroacetaldehyde	7	5	InChI=1S/C2H2ClFO/c3-2(4)1-5/h1-2H	InChIKey=AVAHZUUYBFUOPN-UHFFFAOYSA-N	75.6	Pred	-86.43	Pred	N		2	2	0	0	0	1	1	0	0	0	1	0	0	0	0	-344.085	-343.8	-329.284	-314.424	-299.372	-284.214	-269.007	-253.787	-238.584	-223.407	-208.274	-193.186	-178.146	-163.151
ClC1(F)CO1	3603	96.4854	C2H2ClFO	2-chloro-2-fluorooxirane	7	5	InChI=1S/C2H2ClFO/c3-2(4)1-5-2/h1H2	InChIKey=VBABYXDQBXUZIS-UHFFFAOYSA-N	35.51	Pred	-77.43	Pred	N		2	2	0	0	0	1	1	0	0	0	1	0	0	0	0	-246.426	-246.108	-230.022	-213.549	-196.867	-180.08	-163.249	-146.41	-129.586	-112.793	-96.043	-79.339	-62.684	-46.077
ClC1C(F)O1	3604	96.4854	C2H2ClFO	2-chloro-3-fluorooxirane	7	5	InChI=1S/C2H2ClFO/c3-1-2(4)5-1/h1-2H	InChIKey=IVCPKMMXDZLSPQ-UHFFFAOYSA-N	55.83	Pred	-85.57	Pred	N		2	2	0	0	0	1	1	0	0	0	1	0	0	0	0	-238.545	-238.229	-222.155	-205.663	-188.943	-172.111	-155.224	-138.327	-121.451	-104.597	-87.794	-71.033	-54.319	-37.657
ClC(P)C	3605	96.4938	C2H6ClP	(1-chloroethyl)phosphane	10	4	InChI=1S/C2H6ClP/c1-2(3)4/h2H,4H2,1H3	InChIKey=QUQIIYHOFXMCLJ-UHFFFAOYSA-N	73.11	Pred	-92.77	Pred	N		2	6	0	0	0	1	0	0	0	0	0	1	0	0	0	-1.799	-1.32	23.636	49.769	76.597	103.827	131.284	158.853	186.447	214.024	242.621	275.289	308.088	340.6
ClCCP	3606	96.4938	C2H6ClP	(2-chloroethyl)phosphane	10	4	InChI=1S/C2H6ClP/c3-1-2-4/h1-2,4H2	InChIKey=PWMMURYQMINLIQ-UHFFFAOYSA-N	101.25	Pred	-77.06	Pred	N		2	6	0	0	0	1	0	0	0	0	0	1	0	0	0	-24.139	-23.669	0.866	26.669	53.229	80.225	107.479	134.854	162.272	189.679	218.116	250.618	283.268	315.622
CPCCl	3607	96.4938	C2H6ClP	(chloromethyl)(methyl)phosphane	10	4	InChI=1S/C2H6ClP/c1-4-2-3/h4H,2H2,1H3	InChIKey=DSHGMTJBCAUMGV-UHFFFAOYSA-N	80.31	Pred	-91.35	Pred	N		2	6	0	0	0	1	0	0	0	0	0	1	0	0	0	8.504	8.972	33.313	58.824	85.016	111.609	138.418	165.333	192.279	219.21	247.156	279.167	311.318	343.176
OCOCCl	3608	96.51	C2H5ClO2	(chloromethoxy)methanol	10	5	InChI=1S/C2H5ClO2/c3-1-5-2-4/h4H,1-2H2	InChIKey=UTVPUQMUEINDAG-UHFFFAOYSA-N	152.92	Pred	-36.13	Pred	N		2	5	0	0	0	1	0	0	0	0	2	0	0	0	0	-367.369	-366.715	-333.638	-299.692	-265.28	-230.628	-195.889	-161.155	-126.476	-91.898	-57.443	-23.116	11.07	45.111
OCC(O)(Cl)	3609	96.51	C2H5ClO2	1-chloroethane-1,2-diol	10	5	InChI=1S/C2H5ClO2/c3-2(5)1-4/h2,4-5H,1H2	InChIKey=VVKFXODVPQSIHU-UHFFFAOYSA-N	179.32	Pred	-16.63	Pred	N		2	5	0	0	0	1	0	0	0	0	2	0	0	0	0	-395.055	-394.397	-361.023	-326.853	-292.256	-257.452	-222.574	-187.713	-152.921	-118.228	-83.663	-49.228	-14.932	19.214
OC(OC)Cl	3610	96.51	C2H5ClO2	chloro(methoxy)methanol	10	5	InChI=1S/C2H5ClO2/c1-5-2(3)4/h2,4H,1H3	InChIKey=YQFYLRPOOHUWSQ-UHFFFAOYSA-N	119.64	Pred	-53.35	Pred	N		2	5	0	0	0	1	0	0	0	0	2	0	0	0	0	-372.116	-371.471	-338.616	-304.989	-270.947	-236.701	-202.387	-168.089	-133.864	-99.743	-65.753	-31.893	1.821	35.393
C(CC(Cl)F)	3611	96.5294	C3H6ClF	1-chloro-1-fluoropropane	11	5	InChI=1S/C3H6ClF/c1-2-3(4)5/h3H,2H2,1H3	InChIKey=OPLWDQVQIWKMSG-UHFFFAOYSA-N	36.27	Pred	-113.28	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-253.306	-252.71	-222.19	-190.552	-158.241	-125.531	-92.612	-59.601	-26.572	6.421	39.333	72.157	104.869	137.467
C(C(F)CCl)	3612	96.5294	C3H6ClF	1-chloro-2-fluoropropane	11	5	InChI=1S/C3H6ClF/c1-3(5)2-4/h3H,2H2,1H3	InChIKey=WRETZNXZFYSOHE-UHFFFAOYSA-N	50.5	Pred	-109.13	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-242.653	-242.063	-211.687	-180.193	-148.035	-115.474	-82.716	-49.861	-16.997	15.83	48.579	81.234	113.778	146.208
C(Cl)(CCF)	3613	96.5294	C3H6ClF	1-chloro-3-fluoropropane	11	5	InChI=1S/C3H6ClF/c4-2-1-3-5/h1-3H2	InChIKey=PFDZQZAOZNELDX-UHFFFAOYSA-N	80	Exp	-97.13	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-223.171	-222.581	-192.296	-160.814	-128.604	-95.964	-63.092	-30.112	2.895	35.867	68.774	101.595	134.302	166.902
C(C(Cl)CF)	3614	96.5294	C3H6ClF	2-chloro-1-fluoropropane	11	5	InChI=1S/C3H6ClF/c1-3(4)2-5/h3H,2H2,1H3	InChIKey=AAHDCDVGQFGFOJ-UHFFFAOYSA-N	36.27	Pred	-113.28	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-234.902	-234.311	-203.994	-172.562	-140.455	-107.953	-75.236	-42.427	-9.601	23.188	55.897	88.518	121.029	153.423
C(C(Cl)(F)C)	3615	96.5294	C3H6ClF	2-chloro-2-fluoropropane	11	5	InChI=1S/C3H6ClF/c1-3(2,4)5/h1-2H3	InChIKey=MFDRISGAWJUQIQ-UHFFFAOYSA-N	11.12	Pred	-111.91	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-288.172	-287.573	-256.856	-225.153	-192.865	-160.238	-127.431	-94.562	-61.696	-28.882	3.842	36.47	68.986	101.373
CSCCl	3616	96.572	C2H5ClS	(chloromethyl)(methyl)sulfane	9	4	InChI=1S/C2H5ClS/c1-4-2-3/h2H2,1H3	InChIKey=JWMLCCRPDOIBAV-UHFFFAOYSA-N	105	Exp	-73.22	Pred	N		2	5	0	0	0	1	0	0	0	0	0	0	1	0	0	-3.424	-3.117	12.922	30.509	48.925	67.835	87.044	107.521	132.975	158.359	183.661	208.857	233.953	258.937
SC(C)Cl	3617	96.572	C2H5ClS	1-chloroethane-1-thiol	9	4	InChI=1S/C2H5ClS/c1-2(3)4/h2,4H,1H3	InChIKey=AVNKBORAZHJHQE-UHFFFAOYSA-N	96.06	Pred	-83.53	Pred	N		2	5	0	0	0	1	0	0	0	0	0	0	1	0	0	-20.185	-19.858	-2.762	15.878	35.354	55.324	75.599	97.151	123.684	150.146	176.521	202.8	228.977	255.045
SCCCl	3618	96.572	C2H5ClS	2-chloroethane-1-thiol	9	4	InChI=1S/C2H5ClS/c3-1-2-4/h4H,1-2H2	InChIKey=ITHKUADHDKZENI-UHFFFAOYSA-N	113	Exp	-68.09	Pred	N		2	5	0	0	0	1	0	0	0	0	0	0	1	0	0	-19.578	-19.244	-1.914	17.058	36.912	57.294	78.014	100.011	127.001	153.94	180.788	207.548	234.204	260.755
C=C(Cl)Cl	3621	96.938	C2H2Cl2	1,1-dichloroethene	6	4	InChI=1S/C2H2Cl2/c1-2(3)4/h1H2	InChIKey=LGXVIGDEPROXKC-UHFFFAOYSA-N	31.7	Exp	-122.5	Exp	N		2	2	0	0	0	2	0	0	0	0	0	0	0	0	0	22.855	23.009	30.829	38.927	47.201	55.587	64.046	72.547	81.067	89.598	98.123	106.642	115.149	123.637
C(Cl)=C(Cl)	3622	96.938	C2H2Cl2	1,2-dichloroethene	6	4	InChI=1S/C2H2Cl2/c3-1-2-4/h1-2H	InChIKey=KFUSEUYYWQURPO-UHFFFAOYSA-N	55	Exp	-57	Exp	N		2	2	0	0	0	2	0	0	0	0	0	0	0	0	0	24.929	25.076	32.746	40.718	48.891	57.192	65.578	74.01	82.464	90.938	99.406	107.87	116.323	124.761
NP(=O)(O)O	3623	97.0098	H4NO3P	phosphoramidic acid	9	5	InChI=1S/H4NO3P/c1-5(2,3)4/h(H4,1,2,3,4)	InChIKey=PTMHPRAIXMAOOB-UHFFFAOYSA-N	480	Pred	90.27	Pred	N		0	4	0	0	0	0	0	0	0	1	3	1	0	0	0	-781.252	-780.52	-743.28	-705.332	-667.079	-628.722	-590.375	-552.107	-513.962	-475.958	-437.029	-394.126	-351.163	-308.562
FC1C(F)(F)N1	3624	97.0402	C2H2F3N	2,2,3-trifluoroaziridine	8	6	InChI=1S/C2H2F3N/c3-1-2(4,5)6-1/h1,6H	InChIKey=PFHKZVWLYGZGEJ-UHFFFAOYSA-N	26.51	Pred	-57.32	Pred	N		2	2	0	0	0	0	3	0	0	1	0	0	0	0	0	-352.748	-352.265	-327.755	-302.761	-277.526	-252.168	-226.784	-201.417	-176.087	-150.821	-125.63	-100.519	-75.48	-50.517
NCOC(F)(F)	3625	97.0648	C2H5F2NO	(difluoromethoxy)methanamine	11	6	InChI=1S/C2H5F2NO/c3-2(4)6-1-5/h2H,1,5H2	InChIKey=SNVMSQOISCAFSZ-UHFFFAOYSA-N	53.33	Pred	-75.86	Pred	N		2	5	0	0	0	0	2	0	0	1	1	0	0	0	0	-549.085	-548.295	-508.117	-466.933	-425.199	-383.186	-341.059	-298.943	-256.891	-214.949	-173.147	-131.502	-90.011	-48.689
NCC(O)(F)(F)	3626	97.0648	C2H5F2NO	2-amino-1,1-difluoroethan-1-ol	11	6	InChI=1S/C2H5F2NO/c3-2(4,6)1-5/h6H,1,5H2	InChIKey=HCHABJOKGLBJLE-UHFFFAOYSA-N	91.37	Pred	-36.75	Pred	N		2	5	0	0	0	0	2	0	0	1	1	0	0	0	0	-569.256	-568.454	-527.779	-486.228	-444.203	-401.951	-359.625	-317.325	-275.106	-233.016	-191.072	-149.286	-107.665	-66.209
NC(F)C(O)(F)	3627	97.0648	C2H5F2NO	2-amino-1,2-difluoroethan-1-ol	11	6	InChI=1S/C2H5F2NO/c3-1(5)2(4)6/h1-2,6H,5H2	InChIKey=DMHMTKNVEYSNKW-UHFFFAOYSA-N	97.68	Pred	-51.11	Pred	N		2	5	0	0	0	0	2	0	0	1	1	0	0	0	0	-531.445	-530.637	-489.488	-447.421	-404.862	-362.063	-319.183	-276.327	-233.554	-190.9	-148.4	-106.053	-63.871	-21.855
NC(F)(F)C(O)	3628	97.0648	C2H5F2NO	2-amino-2,2-difluoroethan-1-ol	11	6	InChI=1S/C2H5F2NO/c3-2(4,5)1-6/h6H,1,5H2	InChIKey=WRXSEFQZJGVKIL-UHFFFAOYSA-N	110.33	Pred	-31.21	Pred	N		2	5	0	0	0	0	2	0	0	1	1	0	0	0	0	-545.026	-544.224	-503.544	-462.003	-420.01	-377.799	-335.524	-293.286	-251.132	-209.103	-167.229	-125.521	-83.973	-42.595
NC(F)(F)OC	3629	97.0648	C2H5F2NO	difluoro(methoxy)methanamine	11	6	InChI=1S/C2H5F2NO/c1-6-2(3,4)5/h5H2,1H3	InChIKey=RUYMEUNWLVNKMG-UHFFFAOYSA-N	43.06	Pred	-70.14	Pred	N		2	5	0	0	0	0	2	0	0	1	1	0	0	0	0	-552.53	-551.745	-511.913	-471.216	-430.055	-388.669	-347.214	-305.783	-264.44	-223.222	-182.157	-141.252	-100.505	-59.936
NC(F)OC(F)	3630	97.0648	C2H5F2NO	fluoro(fluoromethoxy)methanamine	11	6	InChI=1S/C2H5F2NO/c3-1-6-2(4)5/h2H,1,5H2	InChIKey=ILUZKCMPVXYZFJ-UHFFFAOYSA-N	53.33	Pred	-75.86	Pred	N		2	5	0	0	0	0	2	0	0	1	1	0	0	0	0	-516.029	-515.235	-474.832	-433.423	-391.462	-349.219	-306.871	-264.529	-222.253	-180.091	-138.072	-96.208	-54.502	-12.964
FC(F)(C)NO	3631	97.0648	C2H5F2NO	N-(1,1-difluoroethyl)hydroxylamine	11	6	InChI=1S/C2H5F2NO/c1-2(3,4)5-6/h5-6H,1H3	InChIKey=KEEKIZLIPJZHPI-UHFFFAOYSA-N	109.22	Pred	-46.83	Pred	N		2	5	0	0	0	0	2	0	0	1	1	0	0	0	0	-454.226	-453.458	-414.28	-374.226	-333.703	-292.957	-252.138	-211.348	-170.644	-130.061	-89.636	-49.367	-9.266	30.668
FC(F)N(O)C	3632	97.0648	C2H5F2NO	N-(difluoromethyl)-N-methylhydroxylamine	11	6	InChI=1S/C2H5F2NO/c1-5(6)2(3)4/h2,6H,1H3	InChIKey=VTENTNSDOPZMMR-UHFFFAOYSA-N	171.22	Pred	-24.46	Pred	N		2	5	0	0	0	0	2	0	0	1	1	0	0	0	0	-394.378	-393.588	-353.293	-312.08	-270.371	-228.428	-186.409	-144.411	-102.5	-60.711	-19.078	22.392	63.694	104.832
FC(F)NOC	3633	97.0648	C2H5F2NO	N-(difluoromethyl)-O-methylhydroxylamine	11	6	InChI=1S/C2H5F2NO/c1-6-5-2(3)4/h2,5H,1H3	InChIKey=MDYOTMXDMNSUKO-UHFFFAOYSA-N	32.94	Pred	-97.11	Pred	N		2	5	0	0	0	0	2	0	0	1	1	0	0	0	0	-381.465	-380.669	-339.972	-298.271	-256.019	-213.486	-170.855	-128.231	-85.682	-43.247	-0.966	41.163	83.131	124.931
FCNOCF	3634	97.0648	C2H5F2NO	N,O-bis(fluoromethyl)hydroxylamine	11	6	InChI=1S/C2H5F2NO/c3-1-5-6-2-4/h5H,1-2H2	InChIKey=NYKBSXRMEVQBRM-UHFFFAOYSA-N	48.71	Pred	-85.01	Pred	N		2	5	0	0	0	0	2	0	0	1	1	0	0	0	0	-363.497	-362.695	-321.845	-279.887	-237.315	-194.426	-151.411	-108.382	-65.419	-22.564	20.157	62.721	105.127	147.369
NOC(F)(C)F	3635	97.0648	C2H5F2NO	O-(1,1-difluoroethyl)hydroxylamine	11	6	InChI=1S/C2H5F2NO/c1-2(3,4)6-5/h5H2,1H3	InChIKey=VGCLCRAPSKYTLG-UHFFFAOYSA-N	43.06	Pred	-70.14	Pred	N		2	5	0	0	0	0	2	0	0	1	1	0	0	0	0	-456.795	-455.993	-415.388	-373.886	-331.895	-289.669	-247.357	-205.069	-162.859	-120.769	-78.832	-37.047	4.573	46.022
NOC(CF)F	3636	97.0648	C2H5F2NO	O-(1,2-difluoroethyl)hydroxylamine	11	6	InChI=1S/C2H5F2NO/c3-1-2(4)6-5/h2H,1,5H2	InChIKey=NFKMIOYSVOHTPH-UHFFFAOYSA-N	53.33	Pred	-75.86	Pred	N		2	5	0	0	0	0	2	0	0	1	1	0	0	0	0	-376.855	-376.065	-335.867	-294.654	-252.861	-210.782	-168.581	-126.378	-84.24	-42.211	-0.314	41.427	83.005	124.426
NOCC(F)F	3637	97.0648	C2H5F2NO	O-(2,2-difluoroethyl)hydroxylamine	11	6	InChI=1S/C2H5F2NO/c3-2(4)1-6-5/h2H,1,5H2	InChIKey=VSTGTQIRSDLUAQ-UHFFFAOYSA-N	53.33	Pred	-75.86	Pred	N		2	5	0	0	0	0	2	0	0	1	1	0	0	0	0	-386.712	-385.946	-346.918	-306.883	-266.283	-225.392	-184.384	-143.373	-102.428	-61.584	-20.889	19.659	60.049	100.273
CNOC(F)F	3638	97.0648	C2H5F2NO	O-(difluoromethyl)-N-methylhydroxylamine	11	6	InChI=1S/C2H5F2NO/c1-5-6-2(3)4/h2,5H,1H3	InChIKey=VGKGTSDVSSGZTH-UHFFFAOYSA-N	32.94	Pred	-97.11	Pred	N		2	5	0	0	0	0	2	0	0	1	1	0	0	0	0	-416.285	-415.494	-375.303	-334.089	-292.314	-250.253	-208.081	-165.915	-123.815	-81.83	-39.986	1.7	43.222	84.583
O=S(O)(N)=O	3639	97.088	H3NO3S	sulfamic acid	8	5	InChI=1S/H3NO3S/c1-5(2,3)4/h(H3,1,2,3,4)	InChIKey=IIACRCGMVDHOTQ-UHFFFAOYSA-N	196	Exp	96	Exp	N		0	3	0	0	0	0	0	0	0	1	3	0	1	0	0	-427.189	-426.559	-394.602	-361.557	-328.064	-294.388	-260.653	-225.853	-186.246	-146.833	-107.626	-68.618	-29.796	8.836
S=C=NC=C=C	3640	97.135	C4H3NS	1-isothiocyanatopropa-1,2-diene	9	6	InChI=1S/C4H3NS/c1-2-3-5-4-6/h3H,1H2	InChIKey=JNSHDMBXJYQLES-UHFFFAOYSA-N	137.64	Pred	-35.88	Pred	N		4	3	0	0	0	0	0	0	0	1	0	0	1	0	0	320.112	320.146	322.023	324.994	328.558	332.527	336.775	342.31	352.884	363.457	374.015	384.548	395.056	405.54
N#CSC#CC	3641	97.135	C4H3NS	1-thiocyanatoprop-1-yne	9	6	InChI=1S/C4H3NS/c1-2-3-6-4-5/h1H3	InChIKey=MDZISBCZSVCUHR-UHFFFAOYSA-N	197.83	Pred	23.62	Pred	N		4	3	0	0	0	0	0	0	0	1	0	0	1	0	0	310.533	310.531	310.782	312.035	313.835	315.999	318.434	322.139	330.867	339.595	348.303	356.982	365.639	374.263
N#CSC=C=C	3642	97.135	C4H3NS	1-thiocyanatopropa-1,2-diene	9	6	InChI=1S/C4H3NS/c1-2-3-6-4-5/h3H,1H2	InChIKey=VFLRDFRTMXRQBU-UHFFFAOYSA-N	183.21	Pred	-20.43	Pred	N		4	3	0	0	0	0	0	0	0	1	0	0	1	0	0	297.631	297.661	299.543	302.44	305.876	309.671	313.72	319.037	329.38	339.71	350.016	360.297	370.543	380.761
CC(=C=S)C#N	3643	97.135	C4H3NS	2-methyl-3-thioxoacrylonitrile	9	6	InChI=1S/C4H3NS/c1-4(2-5)3-6/h1H3	InChIKey=JVNKCKJIWNOJCT-UHFFFAOYSA-N	118.93	Pred	-58.9	Pred	N		4	3	0	0	0	0	0	0	0	1	0	0	1	0	0	272.752	272.784	274.697	277.785	281.515	285.682	290.154	295.928	306.742	317.569	328.379	339.173	349.945	360.684
S=C=NCC#C	3644	97.135	C4H3NS	3-isothiocyanatoprop-1-yne	9	6	InChI=1S/C4H3NS/c1-2-3-5-4-6/h1H,3H2	InChIKey=XCXOHPXTLZMKQJ-UHFFFAOYSA-N	145.4	Pred	-12.51	Pred	N		4	3	0	0	0	0	0	0	0	1	0	0	1	0	0	370.813	370.831	372.171	374.634	377.709	381.197	384.964	390.023	400.115	410.215	420.292	430.349	440.381	450.385
N#CSCC#C	3645	97.135	C4H3NS	3-thiocyanatoprop-1-yne	9	6	InChI=1S/C4H3NS/c1-2-3-6-4-5/h1H,3H2	InChIKey=XKFMIGCQSCAJAF-UHFFFAOYSA-N	190.3	Pred	2.75	Pred	N		4	3	0	0	0	0	0	0	0	1	0	0	1	0	0	353.882	353.909	355.759	358.638	362.062	365.847	369.886	375.197	385.526	395.849	406.144	416.417	426.66	436.875
NC(Cl)(F)(C)	3646	97.5174	C2H5ClFN	1-chloro-1-fluoroethan-1-amine	10	5	InChI=1S/C2H5ClFN/c1-2(3,4)5/h5H2,1H3	InChIKey=OPMWDTBLHRBOPV-UHFFFAOYSA-N	54.75	Pred	-63.18	Pred	N		2	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-235.363	-234.703	-201.188	-166.886	-132.15	-97.19	-62.145	-27.107	7.879	42.773	77.543	112.19	146.708	181.08
CNC(Cl)(F)	3647	97.5174	C2H5ClFN	1-chloro-1-fluoro-N-methylmethanamine	10	5	InChI=1S/C2H5ClFN/c1-5-2(3)4/h2,5H,1H3	InChIKey=PQFREWJJDHZKFX-UHFFFAOYSA-N	58.81	Pred	-86.01	Pred	N		2	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-185.134	-184.486	-151.315	-117.187	-82.514	-47.543	-12.437	22.696	57.797	92.82	127.733	162.53	197.2	231.738
NC(Cl)(CF)	3648	97.5174	C2H5ClFN	1-chloro-2-fluoroethan-1-amine	10	5	InChI=1S/C2H5ClFN/c3-2(5)1-4/h2H,1,5H2	InChIKey=UDKWOHMVOYHUPI-UHFFFAOYSA-N	78.5	Pred	-64.96	Pred	N		2	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-191.114	-190.453	-156.787	-122.189	-87.056	-51.628	-16.072	19.517	55.071	90.551	125.925	161.183	196.313	231.311
C(Cl)NC(F)	3649	97.5174	C2H5ClFN	1-chloro-N-(fluoromethyl)methanamine	10	5	InChI=1S/C2H5ClFN/c3-1-5-2-4/h5H,1-2H2	InChIKey=HTUOFWYIJHGCHL-UHFFFAOYSA-N	87.54	Pred	-70.12	Pred	N		2	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-175.018	-174.384	-141.998	-108.633	-74.704	-40.469	-6.094	28.322	62.702	97.01	131.21	165.293	199.246	233.07
NC(F)(CCl)	3650	97.5174	C2H5ClFN	2-chloro-1-fluoroethan-1-amine	10	5	InChI=1S/C2H5ClFN/c3-1-2(4)5/h2H,1,5H2	InChIKey=AEMLFMJGBBLMNS-UHFFFAOYSA-N	91.91	Pred	-61.04	Pred	N		2	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-195.629	-194.975	-161.526	-127.123	-92.172	-56.93	-21.555	13.851	49.222	84.518	119.707	154.774	189.727	224.534
NC(C(Cl)F)	3651	97.5174	C2H5ClFN	2-chloro-2-fluoroethan-1-amine	10	5	InChI=1S/C2H5ClFN/c3-2(4)1-5/h2H,1,5H2	InChIKey=ANDCGAYBYYMAJG-UHFFFAOYSA-N	78.5	Pred	-64.96	Pred	N		2	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-181.272	-180.623	-147.541	-113.514	-78.942	-44.075	-9.071	25.973	60.98	95.916	130.744	165.458	200.049	234.507
O=PC(F)F	3652	97.9886	CHF2OP	(difluoromethyl)(oxo)phosphane	6	5	InChI=1S/CHF2OP/c2-1(3)5-4/h1H	InChIKey=UEFLOYGMHPJVQH-UHFFFAOYSA-N	48.93	Pred	-102.34	Pred	N		1	1	0	0	0	0	2	0	0	0	1	1	0	0	0	-690.575	-690.377	-680.04	-669.606	-659.302	-649.23	-639.455	-630.001	-620.88	-612.088	-602.548	-589.201	-575.93	-563.168
O=P(O)(O)O	3653	97.9938	H3O4P	phosphoric acid	8	5	InChI=1S/H3O4P/c1-5(2,3)4/h(H3,1,2,3,4)	InChIKey=NBIIXXVUZAFLBC-UHFFFAOYSA-N	480	Pred	42.35	Exp	Y	(Guo et al. 2013, Wishart et al. 2013)	0	3	0	0	0	0	0	0	0	0	4	1	0	0	0	-1085.738	-1085.135	-1054.305	-1023.002	-991.525	-960.022	-928.562	-897.19	-865.931	-834.801	-802.725	-766.646	-730.469	-694.632
O=P(CF)O	3654	98.0132	CH4FO2P	(fluoromethyl)phosphinic acid	9	5	InChI=1S/CH4FO2P/c2-1-5(3)4/h5H,1H2,(H,3,4)	InChIKey=VRQISVWOSIUOJK-UHFFFAOYSA-N	164.71	Pred	-39.1	Pred	N		1	4	0	0	0	0	1	0	0	0	2	1	0	0	0	-654.761	-654.2	-625.577	-596.075	-566.114	-535.924	-505.625	-475.313	-445.04	-414.831	-383.63	-348.396	-313.039	-277.99
C(=O)C(F)(F)(F)	3656	98.0242	C2HF3O	2,2,2-trifluoroacetaldehyde	7	6	InChI=1S/C2HF3O/c3-2(4,5)1-6/h1H	InChIKey=JVTSHOJDBRTPHD-UHFFFAOYSA-N	14.98	Pred	-109.79	Pred	N		2	1	0	0	0	0	3	0	0	0	1	0	0	0	0	-741.491	-741.15	-723.795	-706.265	-688.647	-670.998	-653.34	-635.708	-618.109	-600.549	-583.047	-565.588	-548.172	-530.81
FC1C(F)(F)O1	3657	98.0242	C2HF3O	2,2,3-trifluorooxirane	7	6	InChI=1S/C2HF3O/c3-1-2(4,5)6-1/h1H	InChIKey=AJCMVKBTUWFCKH-UHFFFAOYSA-N	-10.09	Pred	-107.24	Pred	N		2	1	0	0	0	0	3	0	0	0	1	0	0	0	0	-619.737	-619.378	-601.166	-582.691	-564.081	-545.419	-526.744	-508.078	-489.451	-470.855	-452.31	-433.816	-415.361	-396.964
PC(C)(F)F	3658	98.0326	C2H5F2P	(1,1-difluoroethyl)phosphane	10	5	InChI=1S/C2H5F2P/c1-2(3,4)5/h5H2,1H3	InChIKey=JDGYHTXXXJPYOZ-UHFFFAOYSA-N	12.27	Pred	-116.19	Pred	N		2	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-467.748	-467.256	-441.785	-415.318	-388.281	-360.913	-333.37	-305.756	-278.135	-250.544	-221.946	-189.292	-156.496	-123.998
PC(F)CF	3659	98.0326	C2H5F2P	(1,2-difluoroethyl)phosphane	10	5	InChI=1S/C2H5F2P/c3-1-2(4)5/h2H,1,5H2	InChIKey=QKWZZVQDIGDKGH-UHFFFAOYSA-N	22.96	Pred	-121.78	Pred	N		2	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-386.949	-386.436	-359.823	-332.065	-303.635	-274.811	-245.772	-216.63	-187.461	-158.308	-128.133	-93.895	-59.512	-25.419
PCC(F)F	3660	98.0326	C2H5F2P	(2,2-difluoroethyl)phosphane	10	5	InChI=1S/C2H5F2P/c3-2(4)1-5/h2H,1,5H2	InChIKey=FCCXXXUMHNFXQX-UHFFFAOYSA-N	22.96	Pred	-121.78	Pred	N		2	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-423.479	-422.968	-396.353	-368.586	-340.143	-311.31	-282.267	-253.122	-223.948	-194.802	-164.63	-130.4	-96.018	-61.931
CPC(F)F	3661	98.0326	C2H5F2P	(difluoromethyl)(methyl)phosphane	10	5	InChI=1S/C2H5F2P/c1-5-2(3)4/h2,5H,1H3	InChIKey=NASQVKWFTFIBKH-UHFFFAOYSA-N	-0.38	Pred	-136.78	Pred	N		2	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-439.46	-438.946	-412.366	-384.745	-356.52	-327.948	-299.188	-270.343	-241.483	-212.651	-182.798	-148.89	-114.833	-81.072
FCPCF	3662	98.0326	C2H5F2P	bis(fluoromethyl)phosphane	10	5	InChI=1S/C2H5F2P/c3-1-5-2-4/h5H,1-2H2	InChIKey=KQNNRQHCIBNRDB-UHFFFAOYSA-N	16.06	Pred	-124.48	Pred	N		2	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-388.631	-388.128	-361.958	-334.663	-306.713	-278.381	-249.837	-221.197	-192.524	-163.876	-134.205	-100.462	-66.576	-32.978
O=P(C#C)C#C	3664	98.0408	C4H3OP	diethynylphosphine oxide	9	6	InChI=1S/C4H3OP/c1-3-6(5)4-2/h1-2,6H	InChIKey=SGLRELITEHLKPB-UHFFFAOYSA-N	145.57	Pred	-11.52	Pred	N		4	3	0	0	0	0	0	0	0	0	1	1	0	0	0	233.383	233.449	237.143	241.226	245.551	250.055	254.693	259.439	264.256	269.13	275.12	285.272	295.679	305.896
OCOC(F)(F)	3665	98.0488	C2H4F2O2	(difluoromethoxy)methanol	10	6	InChI=1S/C2H4F2O2/c3-2(4)6-1-5/h2,5H,1H2	InChIKey=IWNIEKVEBONAPL-UHFFFAOYSA-N	80.91	Pred	-79.02	Pred	N		2	4	0	0	0	0	2	0	0	0	2	0	0	0	0	-737.349	-736.668	-702.009	-666.59	-630.769	-594.755	-558.683	-522.639	-486.669	-450.8	-415.062	-379.457	-343.982	-308.66
OCC(O)(F)(F)	3666	98.0488	C2H4F2O2	1,1-difluoroethane-1,2-diol	10	6	InChI=1S/C2H4F2O2/c3-2(4,6)1-5/h5-6H,1H2	InChIKey=WMNJYQIEUSNQSF-UHFFFAOYSA-N	117.45	Pred	-40.35	Pred	N		2	4	0	0	0	0	2	0	0	0	2	0	0	0	0	-773.904	-773.217	-738.403	-702.96	-667.199	-631.311	-595.397	-559.54	-523.768	-488.113	-452.595	-417.213	-381.983	-346.887
OC(F)C(O)(F)	3668	98.0488	C2H4F2O2	1,2-difluoroethane-1,2-diol	10	6	InChI=1S/C2H4F2O2/c3-1(5)2(4)6/h1-2,5-6H	InChIKey=YCAQPYOVLSLQDD-UHFFFAOYSA-N	115.98	Pred	-56.99	Pred	N		2	4	0	0	0	0	2	0	0	0	2	0	0	0	0	-749.41	-748.717	-713.568	-677.743	-641.581	-605.262	-568.916	-532.608	-496.39	-460.283	-424.32	-388.487	-352.794	-317.249
FC(O)(OC)F	3669	98.0488	C2H4F2O2	difluoro(methoxy)methanol	10	6	InChI=1S/C2H4F2O2/c1-6-2(3,4)5/h5H,1H3	InChIKey=RJSCBLZCDLLCSL-UHFFFAOYSA-N	50.93	Pred	-79.07	Pred	N		2	4	0	0	0	0	2	0	0	0	2	0	0	0	0	-766.93	-766.25	-731.654	-696.435	-660.896	-625.222	-589.514	-553.861	-518.289	-482.838	-447.518	-412.34	-377.301	-342.404
OC(F)OC(F)	3670	98.0488	C2H4F2O2	fluoro(fluoromethoxy)methanol	10	6	InChI=1S/C2H4F2O2/c3-1-6-2(4)5/h2,5H,1H2	InChIKey=OTIWLOWYAGFDHV-UHFFFAOYSA-N	72.87	Pred	-81.37	Pred	N		2	4	0	0	0	0	2	0	0	0	2	0	0	0	0	-733.168	-732.488	-697.87	-662.482	-626.694	-590.715	-554.675	-518.669	-482.731	-446.905	-411.198	-375.634	-340.208	-304.914
C(CC(F)(F)F)	3672	98.0682	C3H5F3	1,1,1-trifluoropropane	11	6	InChI=1S/C3H5F3/c1-2-3(4,5)6/h2H2,1H3	InChIKey=KDWQLICBSFIDRM-UHFFFAOYSA-N	-27.59	Pred	-137.59	Pred	N		3	5	0	0	0	0	3	0	0	0	0	0	0	0	0	-655.242	-654.606	-622.159	-588.749	-554.772	-520.461	-485.982	-451.447	-416.91	-382.428	-348.03	-313.732	-279.532	-245.449
C(C(F)C(F)F)	3673	98.0682	C3H5F3	1,1,2-trifluoropropane	11	6	InChI=1S/C3H5F3/c1-2(4)3(5)6/h2-3H,1H3	InChIKey=HHRQYHKSSIGXJV-UHFFFAOYSA-N	-33.47	Pred	-155.51	Pred	N		3	5	0	0	0	0	3	0	0	0	0	0	0	0	0	-592.448	-591.854	-561.364	-529.881	-497.806	-465.39	-432.8	-400.142	-367.487	-334.884	-302.361	-269.94	-237.628	-205.43
C(F)(CC(F)F)	3674	98.0682	C3H5F3	1,1,3-trifluoropropane	11	6	InChI=1S/C3H5F3/c4-2-1-3(5)6/h3H,1-2H2	InChIKey=GQSMEOJGQJMOHA-UHFFFAOYSA-N	-16.39	Pred	-143.03	Pred	N		3	5	0	0	0	0	3	0	0	0	0	0	0	0	0	-586.485	-585.909	-556.301	-525.605	-494.25	-462.513	-430.577	-398.548	-366.518	-334.525	-302.603	-270.778	-239.057	-207.445
C(C(F)(F)CF)	3675	98.0682	C3H5F3	1,2,2-trifluoropropane	11	6	InChI=1S/C3H5F3/c1-3(5,6)2-4/h2H2,1H3	InChIKey=DONSGGANNRCHDL-UHFFFAOYSA-N	-27.59	Pred	-137.59	Pred	N		3	5	0	0	0	0	3	0	0	0	0	0	0	0	0	-601.742	-601.106	-568.663	-535.265	-501.305	-467.027	-432.587	-398.091	-363.607	-329.177	-294.839	-260.598	-226.465	-192.453
C(F)(C(F)CF)	3676	98.0682	C3H5F3	1,2,3-trifluoropropane	11	6	InChI=1S/C3H5F3/c4-1-3(6)2-5/h3H,1-2H2	InChIKey=CAAVRWGWEIQJEH-UHFFFAOYSA-N	-16.39	Pred	-143.03	Pred	N		3	5	0	0	0	0	3	0	0	0	0	0	0	0	0	-542.885	-542.309	-512.712	-482.026	-450.689	-418.969	-387.051	-355.048	-323.031	-291.064	-259.166	-227.366	-195.661	-164.077
O=S(O)(O)=O	3677	98.072	H2O4S	sulfuric acid	7	5	InChI=1S/H2O4S/c1-5(2,3)4/h(H2,1,2,3,4)	InChIKey=QAOWNCQODCNURD-UHFFFAOYSA-N	290	Exp	10.31	Exp	Y	(Irwin et al. 2012)	0	2	0	0	0	0	0	0	0	0	4	0	1	0	0	-654.591	-654.044	-626.227	-597.44	-568.278	-538.976	-509.627	-479.217	-443.975	-408.921	-374.039	-339.333	-304.778	-270.39
C#CCP1CC1	3678	98.0848	C5H7P	1-(prop-2-yn-1-yl)phosphirane	13	6	InChI=1S/C5H7P/c1-2-3-6-4-5-6/h1H,3-5H2	InChIKey=HRUGPSUKHBGUHV-UHFFFAOYSA-N	106.54	Pred	-46.1	Pred	N		5	7	0	0	0	0	0	0	0	0	0	1	0	0	0	365.707	366.075	385.609	406.36	427.851	449.809	472.059	494.481	516.995	539.552	563.17	590.906	618.819	646.473
C#CP1CCC1	3679	98.0848	C5H7P	1-ethynylphosphetane	13	6	InChI=1S/C5H7P/c1-2-6-4-3-5-6/h1H,3-5H2	InChIKey=LIXPLPYWGAOYFM-UHFFFAOYSA-N	108.72	Pred	-47.23	Pred	N		5	7	0	0	0	0	0	0	0	0	0	1	0	0	0	322.908	323.306	344.317	366.642	389.762	413.398	437.351	461.49	485.742	510.045	535.418	564.911	594.59	624.013
CP1C=CC=C1	3680	98.0848	C5H7P	1-methyl-1H-phosphole	13	6	InChI=1S/C5H7P/c1-6-4-2-3-5-6/h2-5H,1H3	InChIKey=KUCAPSLVHGFOHX-UHFFFAOYSA-N	108.79	Pred	-71.69	Pred	N		5	7	0	0	0	0	0	0	0	0	0	1	0	0	0	178.852	179.269	201.187	224.542	248.768	273.541	298.652	323.962	349.382	374.846	401.39	432.046	462.879	493.469
C=CP1C=CC1	3681	98.0848	C5H7P	1-vinyl-1,2-dihydrophosphete	13	6	InChI=1S/C5H7P/c1-2-6-4-3-5-6/h2-4H,1,5H2	InChIKey=WRRGMVRDYYKLKU-UHFFFAOYSA-N	101.7	Pred	-73.26	Pred	N		5	7	0	0	0	0	0	0	0	0	0	1	0	0	0	304.198	304.595	325.629	347.985	371.146	394.818	418.812	443.004	467.301	491.638	517.059	546.592	576.31	605.774
C#CPCC=C	3682	98.0848	C5H7P	allyl(ethynyl)phosphane	13	6	InChI=1S/C5H7P/c1-3-5-6-4-2/h2-3,6H,1,5H2	InChIKey=SBQDUIPCHZKNHQ-UHFFFAOYSA-N	94.95	Pred	-62.53	Pred	N		5	7	0	0	0	0	0	0	0	0	0	1	0	0	0	303.06	303.396	321.215	340.203	359.91	380.081	400.551	421.194	441.934	462.712	484.555	510.518	536.656	562.536
PC=1C\C=C/C=1	3683	98.0848	C5H7P	cyclopenta-1,3-dien-1-ylphosphane	13	6	InChI=1S/C5H7P/c6-5-3-1-2-4-5/h1-3H,4,6H2	InChIKey=DFNAVVPSBALZPD-UHFFFAOYSA-N	126.1	Pred	-62.89	Pred	N		5	7	0	0	0	0	0	0	0	0	0	1	0	0	0	180.019	180.416	201.496	224.051	247.502	271.528	295.9	320.482	345.179	369.914	395.729	425.661	455.768	485.616
CP(C=C)C#C	3684	98.0848	C5H7P	ethynyl(methyl)(vinyl)phosphane	13	6	InChI=1S/C5H7P/c1-4-6(3)5-2/h1,5H,2H2,3H3	InChIKey=GXKYZIPQBDYCDR-UHFFFAOYSA-N	95.92	Pred	-62.93	Pred	N		5	7	0	0	0	0	0	0	0	0	0	1	0	0	0	300.494	300.836	318.846	337.9	357.605	377.73	398.125	418.675	439.315	459.988	481.72	507.567	533.59	559.358
C=CC(P)C#C	3685	98.0848	C5H7P	pent-1-en-4-yn-3-ylphosphane	13	6	InChI=1S/C5H7P/c1-3-5(6)4-2/h1,4-5H,2,6H2	InChIKey=WWILWRISIZHDQI-UHFFFAOYSA-N	101.13	Pred	-60.04	Pred	N		5	7	0	0	0	0	0	0	0	0	0	1	0	0	0	321.876	322.23	340.759	360.461	380.884	401.776	422.952	444.304	465.739	487.212	509.753	536.394	563.215	589.775
C=CPCC#C	3686	98.0848	C5H7P	prop-2-yn-1-yl(vinyl)phosphane	13	6	InChI=1S/C5H7P/c1-3-5-6-4-2/h1,4,6H,2,5H2	InChIKey=JTQRGCFWAOKZPE-UHFFFAOYSA-N	94.95	Pred	-62.53	Pred	N		5	7	0	0	0	0	0	0	0	0	0	1	0	0	0	316.141	316.476	334.256	353.194	372.853	392.979	413.392	433.977	454.659	475.371	497.161	523.059	549.131	574.95
CSC(F)(F)	3687	98.1108	C2H4F2S	(difluoromethyl)(methyl)sulfane	9	5	InChI=1S/C2H4F2S/c1-5-2(3)4/h2H,1H3	InChIKey=CHCAIAFJPJRJSN-UHFFFAOYSA-N	31.82	Pred	-117.68	Pred	N		2	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-391.313	-390.952	-372.35	-352.297	-331.477	-310.204	-288.652	-265.86	-238.094	-210.402	-182.802	-155.306	-127.912	-100.62
SC(F)(F)(C)	3688	98.1108	C2H4F2S	1,1-difluoroethane-1-thiol	9	5	InChI=1S/C2H4F2S/c1-2(3,4)5/h5H,1H3	InChIKey=JTIOQPPRRWXUHG-UHFFFAOYSA-N	37.19	Pred	-106.37	Pred	N		2	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-442.706	-442.332	-423.133	-402.545	-381.233	-359.493	-337.497	-314.266	-286.068	-257.957	-229.944	-202.035	-174.227	-146.532
SC(F)(CF)	3689	98.1108	C2H4F2S	1,2-difluoroethane-1-thiol	9	5	InChI=1S/C2H4F2S/c3-1-2(4)5/h2,5H,1H2	InChIKey=GIESGYZEMFEGNE-UHFFFAOYSA-N	47.54	Pred	-112.06	Pred	N		2	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-368.739	-368.375	-349.474	-329.061	-307.841	-286.131	-264.134	-240.878	-212.64	-184.469	-156.392	-128.409	-100.527	-72.747
SC(C(F)F)	3690	98.1108	C2H4F2S	2,2-difluoroethane-1-thiol	9	5	InChI=1S/C2H4F2S/c3-2(4)1-5/h2,5H,1H2	InChIKey=IPTRDMXWNOXEOK-UHFFFAOYSA-N	47.54	Pred	-112.06	Pred	N		2	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-408.585	-408.218	-388.986	-368.24	-346.687	-324.655	-302.332	-278.756	-250.199	-221.71	-193.318	-165.017	-136.821	-108.73
C(F)SC(F)	3691	98.1108	C2H4F2S	bis(fluoromethyl)sulfane	9	5	InChI=1S/C2H4F2S/c3-1-5-2-4/h1-2H2	InChIKey=DACYNZFMBAEWBP-UHFFFAOYSA-N	47.62	Pred	-105.57	Pred	N		2	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-337.586	-337.234	-318.946	-299.134	-278.513	-257.407	-236.006	-213.344	-185.702	-158.13	-130.642	-103.256	-75.965	-48.785
S=C/1/N=C\C=N\1	3693	98.123	C3H2N2S	2H-imidazole-2-thione	8	6	InChI=1S/C3H2N2S/c6-3-4-1-2-5-3/h1-2H	InChIKey=NBGMRMDAEWWFIR-UHFFFAOYSA-N	283.21	Pred	66.94	Pred	N		3	2	0	0	0	0	0	0	0	2	0	0	1	0	0	394.733	394.881	402.757	411.924	421.747	431.967	442.432	454.153	470.862	487.539	504.168	520.741	537.27	553.744
N#CCN=C=S	3694	98.123	C3H2N2S	2-isothiocyanatoacetonitrile	8	6	InChI=1S/C3H2N2S/c4-1-2-5-3-6/h2H2	InChIKey=CURSWNTWYCSWIL-UHFFFAOYSA-N	201.42	Pred	7.22	Pred	N		3	2	0	0	0	0	0	0	0	2	0	0	1	0	0	295.692	295.76	299.483	304.233	309.508	315.117	320.952	328.028	340.091	352.121	364.107	376.051	387.942	399.795
N#CCSC#N	3695	98.123	C3H2N2S	2-thiocyanatoacetonitrile	8	6	InChI=1S/C3H2N2S/c4-1-2-6-3-5/h2H2	InChIKey=IAJVOVQNNYSZID-UHFFFAOYSA-N	241.25	Pred	21	Pred	N		3	2	0	0	0	0	0	0	0	2	0	0	1	0	0	267.686	267.757	271.722	276.609	281.943	287.558	293.357	300.368	312.356	324.297	336.176	348.007	359.788	371.516
F[Si](C)(O)F	3696	98.1238	CH4F2OSi	difluoro(methyl)silanol	9	5	InChI=1S/CH4F2OSi/c1-5(2,3)4/h4H,1H3	InChIKey=VRIGCROYSYIOFN-UHFFFAOYSA-N	46.88	Pred	-94.28	Pred	N		1	4	0	0	0	0	2	0	0	0	1	0	0	0	1	-1089.505	-1089.005	-1063.619	-1037.739	-1011.628	-985.424	-959.203	-933.031	-906.927	-880.915	-855.002	-829.191	-803.487	-777.885
OSSO	3697	98.134	H2O2S2	disulfane-1,2-diol	6	4	InChI=1S/H2O2S2/c1-3-4-2/h1-2H	InChIKey=JARODAOQOSWMRF-UHFFFAOYSA-N	608.2	Pred	254.58	Pred	Y	(Sucaet et al. 2012)	0	2	0	0	0	0	0	0	0	0	2	0	2	0	0	-257.32	-257.089	-245.028	-231.294	-216.803	-201.869	-186.652	-169.076	-141.612	-114.287	-87.091	-60.024	-33.071	-6.238
C1C2(CC=C2)S1	3698	98.163	C5H6S	1-thiaspiro[2.3]hex-4-ene	12	6	InChI=1S/C5H6S/c1-2-5(3-1)4-6-5/h1-2H,3-4H2	InChIKey=MCBDUQXMRXKJJV-UHFFFAOYSA-N	119.66	Pred	-14.31	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	286.45	286.716	301.082	317.287	334.517	352.398	370.698	390.355	415.074	439.784	464.459	489.076	513.629	538.109
C#CCC1CS1	3699	98.163	C5H6S	2-(prop-2-yn-1-yl)thiirane	12	6	InChI=1S/C5H6S/c1-2-3-5-4-6-5/h1,5H,3-4H2	InChIKey=WMYYJDNQFHNRGE-UHFFFAOYSA-N	126.31	Pred	-12.3	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	302.983	303.206	315.313	329.159	343.974	359.423	375.285	392.508	414.798	437.082	459.335	481.541	503.686	525.769
C=CCC1=CS1	3700	98.163	C5H6S	2-allylthiirene	12	6	InChI=1S/C5H6S/c1-2-3-5-4-6-5/h2,4H,1,3H2	InChIKey=KZNLQNUMHWFGSG-UHFFFAOYSA-N	124.23	Pred	-28.51	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	296.991	297.209	308.877	322.244	336.575	351.534	366.909	383.649	405.451	427.256	449.026	470.749	492.412	514.009
CC1(C#C)CS1	3701	98.163	C5H6S	2-ethynyl-2-methylthiirane	12	6	InChI=1S/C5H6S/c1-3-5(2)4-6-5/h1H,4H2,2H3	InChIKey=OQJHMESDZZZMTR-UHFFFAOYSA-N	114.04	Pred	-3.93	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	292.114	292.348	304.856	318.991	334.041	349.672	365.695	383.057	405.468	427.873	450.239	472.546	494.791	516.967
CC1C(C#C)S1	3702	98.163	C5H6S	2-ethynyl-3-methylthiirane	12	6	InChI=1S/C5H6S/c1-3-5-4(2)6-5/h1,4-5H,2H3	InChIKey=NLAOIQYZUNXYBU-UHFFFAOYSA-N	119.61	Pred	-16.38	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	292.369	292.597	304.882	318.835	333.732	349.236	365.141	382.403	404.724	427.036	449.322	471.548	493.723	515.823
C#CC1SCC1	3703	98.163	C5H6S	2-ethynylthietane	12	6	InChI=1S/C5H6S/c1-2-5-3-4-6-5/h1,5H,3-4H2	InChIKey=MACAZEICUNTEMX-UHFFFAOYSA-N	128.42	Pred	-13.44	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	260.44	260.689	274.006	289.12	305.25	322.028	339.227	357.801	381.439	405.083	428.7	452.264	475.781	499.225
C1C=CC=CS1	3704	98.163	C5H6S	2H-thiopyran	12	6	InChI=1S/C5H6S/c1-2-4-6-5-3-1/h1-4H,5H2	InChIKey=QMDFJHAAWUGVKQ-UHFFFAOYSA-N	137.18	Pred	-35.01	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	149.209	149.47	163.41	179.26	196.209	213.86	231.979	251.487	276.083	300.701	325.293	349.84	374.341	398.778
CC(S1)=C1C=C	3705	98.163	C5H6S	2-methyl-3-vinylthiirene	12	6	InChI=1S/C5H6S/c1-3-5-4(2)6-5/h3H,1H2,2H3	InChIKey=LPYZROLMCPCDOA-UHFFFAOYSA-N	122.24	Pred	-22.83	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	269.597	269.809	281.119	294.058	307.937	322.428	337.332	353.596	374.918	396.246	417.542	438.787	459.969	481.093
CC1=CC=CS1	3706	98.163	C5H6S	2-methylthiophene	12	6	InChI=1S/C5H6S/c1-5-3-2-4-6-5/h2-4H,1H3	InChIKey=XQQBUAPQHNYYRS-UHFFFAOYSA-N	112.6	Exp	-63.4	Exp	Y	(The Good Scents Company , Gu et al. 2013, de Lacy Costello et al. 2014)	5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	122.427	122.685	136.547	152.254	169.016	186.453	204.336	223.591	247.929	272.265	296.581	320.848	345.053	369.196
C#CC1CSC1	3707	98.163	C5H6S	3-ethynylthietane	12	6	InChI=1S/C5H6S/c1-2-5-3-6-4-5/h1,5H,3-4H2	InChIKey=PZRVOZAGBBSDEL-UHFFFAOYSA-N	128.42	Pred	-13.44	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	270.219	270.466	283.846	299.024	315.211	332.035	349.282	367.889	391.568	415.247	438.892	462.489	486.021	509.493
CC1=CSC=C1	3708	98.163	C5H6S	3-methylthiophene	12	6	InChI=1S/C5H6S/c1-5-2-3-6-4-5/h2-4H,1H3	InChIKey=QENGPZGAWFQWCZ-UHFFFAOYSA-N	115.5	Exp	-69	Exp	Y	(The Good Scents Company , Garner et al. 2007, de Lacy Costello et al. 2014)	5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	121.162	121.419	135.244	150.901	167.605	184.975	202.779	221.956	246.202	270.457	294.678	318.856	342.966	367.01
S\1\C=C/C/C=C/1	3709	98.163	C5H6S	4H-thiopyran	12	6	InChI=1S/C5H6S/c1-2-4-6-5-3-1/h2-5H,1H2	InChIKey=STBGWNRZMPCVTG-UHFFFAOYSA-N	137.18	Pred	-35.01	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	148.6	148.89	164.278	181.581	199.985	219.098	238.678	259.657	285.725	311.804	337.869	363.891	389.864	415.773
C1(S2)=C2CCC1	3710	98.163	C5H6S	6-thiabicyclo[3.1.0]hex-1(5)-ene	12	6	InChI=1S/C5H6S/c1-2-4-5(3-1)6-4/h1-3H2	InChIKey=QSJWDPGVFGGDPT-UHFFFAOYSA-N	134.5	Pred	-7.28	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	364.649	364.929	379.929	396.888	414.973	433.778	453.056	473.738	499.502	525.285	551.05	576.769	602.438	628.039
C1(CC=C2)C2S1	3711	98.163	C5H6S	6-thiabicyclo[3.1.0]hex-2-ene	12	6	InChI=1S/C5H6S/c1-2-4-5(3-1)6-4/h1-2,4-5H,3H2	InChIKey=CYHGPWSCXACRLH-UHFFFAOYSA-N	125.17	Pred	-26.77	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	201.153	201.441	216.751	234.053	252.487	271.633	291.246	312.247	338.333	364.426	390.5	416.528	442.502	468.401
CSC=CC#C	3712	98.163	C5H6S	but-1-en-3-yn-1-yl(methyl)sulfane	12	6	InChI=1S/C5H6S/c1-3-4-5-6-2/h1,4-5H,2H3	InChIKey=NKMNGGDPEPZMPK-UHFFFAOYSA-N	131.97	Pred	-43.68	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	272.335	272.537	283.407	295.814	309.09	322.931	337.14	352.691	373.284	393.863	414.409	434.894	455.313	475.669
CSC(C#C)=C	3713	98.163	C5H6S	but-1-en-3-yn-2-yl(methyl)sulfane	12	6	InChI=1S/C5H6S/c1-4-5(2)6-3/h1H,2H2,3H3	InChIKey=ZHLLJDXENABJHP-UHFFFAOYSA-N	116.83	Pred	-53.42	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	267.814	268.02	278.936	291.363	304.639	318.462	332.65	348.165	368.72	389.267	409.768	430.21	450.584	470.889
C(#CSC)C=C	3714	98.163	C5H6S	but-3-en-1-yn-1-yl(methyl)sulfane	12	6	InChI=1S/C5H6S/c1-3-4-5-6-2/h3H,1H2,2H3	InChIKey=HIWIEVWZTYIZRX-UHFFFAOYSA-N	131.75	Pred	-12.52	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	256.098	256.288	266.495	278.234	290.842	304.022	317.579	332.473	352.417	372.357	392.258	412.101	431.884	451.592
SC(C=C1)(C=C1)	3715	98.163	C5H6S	cyclopenta-2,4-diene-1-thiol	12	6	InChI=1S/C5H6S/c6-5-3-1-2-4-5/h1-6H	InChIKey=GVZTVOJLOGFKHQ-UHFFFAOYSA-N	144.52	Pred	-53.72	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	178.498	178.759	192.693	208.474	225.294	242.777	260.686	279.962	304.308	328.645	352.95	377.21	401.4	425.519
SC(C#C)C=C	3716	98.163	C5H6S	pent-1-en-4-yne-3-thiol	12	6	InChI=1S/C5H6S/c1-3-5(6)4-2/h1,4-6H,2H2	InChIKey=LFVMAQZIPLOWDE-UHFFFAOYSA-N	123.11	Pred	-51.08	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	275.91	276.118	287.254	299.937	313.487	327.605	342.095	357.915	378.784	399.643	420.463	441.221	461.917	482.543
C(#CSC=C)C	3717	98.163	C5H6S	prop-1-yn-1-yl(vinyl)sulfane	12	6	InChI=1S/C5H6S/c1-3-5-6-4-2/h4H,2H2,1H3	InChIKey=PBOJSGFMKSBQQH-UHFFFAOYSA-N	131.75	Pred	-12.52	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	245.536	245.72	255.541	266.909	279.156	291.986	305.205	319.769	339.389	359.009	378.584	398.115	417.585	436.984
C#CCSC=C	3718	98.163	C5H6S	prop-2-yn-1-yl(vinyl)sulfane	12	6	InChI=1S/C5H6S/c1-3-5-6-4-2/h1,4H,2,5H2	InChIKey=YOACACOJRXCFCK-UHFFFAOYSA-N	123.18	Pred	-44.59	Pred	N		5	6	0	0	0	0	0	0	0	0	0	0	1	0	0	283.807	284.008	294.771	307.078	320.253	333.995	348.108	363.56	384.051	404.538	424.984	445.375	465.702	485.961
C#C[Si]1(O)CC1	3719	98.176	C4H6OSi	1-ethynylsiliran-1-ol	12	6	InChI=1S/C4H6OSi/c1-2-6(5)3-4-6/h1,5H,3-4H2	InChIKey=YLPLMQASXPEOLK-UHFFFAOYSA-N	119.27	Pred	20	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	0	0	1	-70.52	-70.131	-50.226	-29.615	-8.601	12.655	34.034	55.48	76.933	98.364	119.744	141.073	162.335	183.531
C[Si]1(CC=C1)C	3720	98.22	C5H10Si	1,1-dimethyl-1,2-dihydrosilete	16	6	InChI=1S/C5H10Si/c1-6(2)4-3-5-6/h3-4H,5H2,1-2H3	InChIKey=IDNDQZDRGMMBQC-UHFFFAOYSA-N	45.62	Pred	-51.14	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	0	0	1	92.848	93.535	128.804	165.573	203.238	241.433	279.914	318.533	357.173	395.774	434.282	472.679	510.94	549.059
C[Si]1(C=C)CC1	3721	98.22	C5H10Si	1-methyl-1-vinylsilirane	16	6	InChI=1S/C5H10Si/c1-3-6(2)4-5-6/h3H,1,4-5H2,2H3	InChIKey=MUQQKLYQCATOLB-UHFFFAOYSA-N	37.84	Pred	-52.91	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	0	0	1	97.973	98.642	133.049	168.981	205.825	243.221	280.921	318.77	356.657	394.512	432.279	469.946	507.476	544.878
[Si]12(CCC2)CC1	3722	98.22	C5H10Si	3-silaspiro[2.3]hexane	16	6	InChI=1S/C5H10Si/c1-2-6(3-1)4-5-6/h1-5H2	InChIKey=GOHRGVKYXWAWMV-UHFFFAOYSA-N	51.75	Pred	-36.88	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	0	0	1	110.577	111.302	148.812	188.085	228.401	269.337	310.617	352.07	393.578	435.054	476.457	517.756	558.93	599.973
C[Si](C)(C#C)C	3723	98.22	C5H10Si	ethynyltrimethylsilane	16	6	InChI=1S/C5H10Si/c1-5-6(2,3)4/h1H,2-4H3	InChIKey=CWMFRHBXRUITQE-UHFFFAOYSA-N	54.48	Pred	-77.03	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	0	0	1	122.645	123.298	156.716	191.341	226.69	262.465	298.465	334.56	370.662	406.696	442.635	478.45	514.123	549.661
C(F)=C(Cl)(F)	3726	98.4768	C2HClF2	1-chloro-1,2-difluoroethene	6	5	InChI=1S/C2HClF2/c3-2(5)1-4/h1H	InChIKey=CJENPNUXCMYXPT-UHFFFAOYSA-N	12.3	Pred	-127.64	Pred	N		2	1	0	0	0	1	2	0	0	0	0	0	0	0	0	-281.87	-281.686	-272.359	-262.839	-253.202	-243.478	-233.707	-223.91	-214.093	-204.276	-194.463	-184.656	-174.856	-165.073
C(Cl)=C(F)(F)	3727	98.4768	C2HClF2	2-chloro-1,1-difluoroethene	6	5	InChI=1S/C2HClF2/c3-1-2(4)5/h1H	InChIKey=HTHNTJCVPNKCPZ-UHFFFAOYSA-N	-18.5	Exp	-138.5	Exp	N		2	1	0	0	0	1	2	0	0	0	0	0	0	0	0	-305.989	-305.814	-296.889	-287.781	-278.554	-269.246	-259.897	-250.513	-241.115	-231.716	-222.322	-212.938	-203.557	-194.186
OC(Cl)(F)(C)	3728	98.5014	C2H4ClFO	1-chloro-1-fluoroethan-1-ol	9	5	InChI=1S/C2H4ClFO/c1-2(3,4)5/h5H,1H3	InChIKey=XXJAXZDCTQQJHY-UHFFFAOYSA-N	62.49	Pred	-72.14	Pred	N		2	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-470.056	-469.514	-442.084	-414.077	-385.752	-357.282	-328.757	-300.25	-271.793	-243.417	-215.143	-186.974	-158.916	-130.966
OC(Cl)(CF)	3729	98.5014	C2H4ClFO	1-chloro-2-fluoroethan-1-ol	9	5	InChI=1S/C2H4ClFO/c3-2(5)1-4/h2,5H,1H2	InChIKey=WERQLXPXJVIDLF-UHFFFAOYSA-N	97.34	Pred	-70.68	Pred	N		2	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-394.377	-393.848	-366.749	-338.961	-310.786	-282.408	-253.95	-225.478	-197.041	-168.679	-140.404	-112.23	-84.158	-56.197
OC(F)(CCl)	3730	98.5014	C2H4ClFO	2-chloro-1-fluoroethan-1-ol	9	5	InChI=1S/C2H4ClFO/c3-1-2(4)5/h2,5H,1H2	InChIKey=QMACSORLXDJPSP-UHFFFAOYSA-N	110.38	Pred	-66.87	Pred	N		2	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-421.778	-421.255	-394.618	-367.284	-339.561	-311.634	-283.625	-255.611	-227.636	-199.735	-171.922	-144.206	-116.594	-89.096
OC(C(Cl)F)	3731	98.5014	C2H4ClFO	2-chloro-2-fluoroethan-1-ol	9	5	InChI=1S/C2H4ClFO/c3-2(4)1-5/h2,5H,1H2	InChIKey=LRACLFFCXOEWLG-UHFFFAOYSA-N	105.1	Pred	-68.41	Pred	N		2	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-400.928	-400.392	-373.241	-345.392	-317.155	-288.709	-260.184	-231.645	-203.14	-174.709	-146.368	-118.121	-89.975	-61.94
C(Cl)OC(F)	3732	98.5014	C2H4ClFO	chloro(fluoromethoxy)methane	9	5	InChI=1S/C2H4ClFO/c3-1-5-2-4/h1-2H2	InChIKey=YXQYKFLVBLYBEW-UHFFFAOYSA-N	66.88	Pred	-91.37	Pred	N		2	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-377.007	-376.472	-349.311	-321.354	-292.944	-264.288	-235.527	-206.741	-177.981	-149.28	-120.667	-92.148	-63.726	-35.417
COC(Cl)(F)	3733	98.5014	C2H4ClFO	chlorofluoro(methoxy)methane	9	5	InChI=1S/C2H4ClFO/c1-5-2(3)4/h2H,1H3	InChIKey=OJHXJTGFPQFKOC-UHFFFAOYSA-N	37.29	Pred	-107.5	Pred	N		2	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-378.567	-378.046	-351.437	-324.117	-296.393	-268.461	-240.435	-212.392	-184.39	-156.456	-128.608	-100.861	-73.216	-45.682
NNC(Cl)(F)	3734	98.5054	CH4ClFN2	(chlorofluoromethyl)hydrazine	9	5	InChI=1S/CH4ClFN2/c2-1(3)5-4/h1,5H,4H2	InChIKey=LDAVCBCWXPRDNA-UHFFFAOYSA-N	99.74	Pred	-38.06	Pred	N		1	4	0	0	0	1	1	0	0	2	0	0	0	0	0	-111.875	-111.177	-75.689	-39.379	-2.62	34.354	71.399	108.43	145.384	182.234	218.952	255.533	291.967	328.256
ClC#CC1=CC1	3735	98.529	C5H3Cl	1-(chloroethynyl)cycloprop-1-ene	9	6	InChI=1S/C5H3Cl/c6-4-3-5-1-2-5/h1H,2H2	InChIKey=FGYBBWYMZGSOTB-UHFFFAOYSA-N	113.54	Pred	-1.47	Pred	N		5	3	0	0	0	1	0	0	0	0	0	0	0	0	0	445.86	445.89	447.469	449.351	451.456	453.744	456.171	458.708	461.327	464.005	466.723	469.478	472.252	475.051
ClC(C1)=C1C#C	3736	98.529	C5H3Cl	1-chloro-2-ethynylcycloprop-1-ene	9	6	InChI=1S/C5H3Cl/c1-2-4-3-5(4)6/h1H,3H2	InChIKey=RUSFYMPKZNXKDU-UHFFFAOYSA-N	102.65	Pred	-27.95	Pred	N		5	3	0	0	0	1	0	0	0	0	0	0	0	0	0	439.565	439.597	441.453	443.603	445.981	448.539	451.229	454.027	456.906	459.842	462.82	465.829	468.861	471.911
ClC1=CC1C#C	3737	98.529	C5H3Cl	1-chloro-3-ethynylcycloprop-1-ene	9	6	InChI=1S/C5H3Cl/c1-2-4-3-5(4)6/h1,3-4H	InChIKey=WFUZIZNIUPASMV-UHFFFAOYSA-N	97.75	Pred	-37.76	Pred	N		5	3	0	0	0	1	0	0	0	0	0	0	0	0	0	448.435	448.47	450.309	452.432	454.762	457.253	459.872	462.585	465.372	468.211	471.083	473.985	476.905	479.846
CC#CC#CCl	3738	98.529	C5H3Cl	1-chloropenta-1,3-diyne	9	6	InChI=1S/C5H3Cl/c1-2-3-4-5-6/h1H3	InChIKey=MDKVPPBXJXLPBO-UHFFFAOYSA-N	118.66	Pred	-4.51	Pred	N		5	3	0	0	0	1	0	0	0	0	0	0	0	0	0	382.012	382.048	383.979	386.139	388.502	391.045	393.734	396.545	399.445	402.414	405.434	408.494	411.58	414.696
C#CCC#CCl	3739	98.529	C5H3Cl	1-chloropenta-1,4-diyne	9	6	InChI=1S/C5H3Cl/c1-2-3-4-5-6/h1H,3H2	InChIKey=IISZJQFFRIQFBH-UHFFFAOYSA-N	109.9	Pred	3.22	Pred	N		5	3	0	0	0	1	0	0	0	0	0	0	0	0	0	406.27	406.289	407.332	408.638	410.151	411.848	413.683	415.634	417.675	419.779	421.932	424.117	426.339	428.579
ClC#CC1C=C1	3740	98.529	C5H3Cl	3-(chloroethynyl)cycloprop-1-ene	9	6	InChI=1S/C5H3Cl/c6-4-3-5-1-2-5/h1-2,5H	InChIKey=YWTOWNRFDPUAHX-UHFFFAOYSA-N	108.73	Pred	-11.25	Pred	N		5	3	0	0	0	1	0	0	0	0	0	0	0	0	0	452.367	452.397	454.15	456.196	458.458	460.897	463.468	466.135	468.881	471.685	474.526	477.395	480.285	483.197
C#CC1=CC1Cl	3741	98.529	C5H3Cl	3-chloro-1-ethynylcycloprop-1-ene	9	6	InChI=1S/C5H3Cl/c1-2-4-3-5(4)6/h1,3,5H	InChIKey=AYQKFIMXPOUNCH-UHFFFAOYSA-N	112.83	Pred	-33.36	Pred	N		5	3	0	0	0	1	0	0	0	0	0	0	0	0	0	420.675	420.707	422.529	424.638	426.946	429.417	432.006	434.69	437.446	440.252	443.088	445.956	448.842	451.748
ClC1(C#C)C=C1	3742	98.529	C5H3Cl	3-chloro-3-ethynylcycloprop-1-ene	9	6	InChI=1S/C5H3Cl/c1-2-5(6)3-4-5/h1,3-4H	InChIKey=ZVKOSYLHELOLQQ-UHFFFAOYSA-N	89.18	Pred	-34.57	Pred	N		5	3	0	0	0	1	0	0	0	0	0	0	0	0	0	425.82	425.856	427.887	430.146	432.563	435.113	437.761	440.491	443.276	446.107	448.965	451.843	454.738	457.649
ClC(C#C)C#C	3743	98.529	C5H3Cl	3-chloropenta-1,4-diyne	9	6	InChI=1S/C5H3Cl/c1-3-5(6)4-2/h1-2,5H	InChIKey=WSYPOZJDYQMFLY-UHFFFAOYSA-N	101.73	Pred	-36.23	Pred	N		5	3	0	0	0	1	0	0	0	0	0	0	0	0	0	386.324	386.348	387.696	389.262	390.998	392.881	394.879	396.969	399.135	401.358	403.619	405.902	408.218	410.55
ClCC#CC#C	3744	98.529	C5H3Cl	5-chloropenta-1,3-diyne	9	6	InChI=1S/C5H3Cl/c1-2-3-4-5-6/h1H,5H2	InChIKey=YCCVAPBOICXIRH-UHFFFAOYSA-N	137.15	Pred	11.18	Pred	N		5	3	0	0	0	1	0	0	0	0	0	0	0	0	0	369.447	369.466	370.677	372.156	373.845	375.702	377.698	379.811	382	384.26	386.563	388.9	391.274	393.66
CC(Cl)Cl	3745	98.954	C2H4Cl2	1,1-dichloroethane	8	4	InChI=1S/C2H4Cl2/c1-2(3)4/h2H,1H3	InChIKey=SCYULBFZEHDVBN-UHFFFAOYSA-N	57.4	Exp	-96.9	Exp	N		2	4	0	0	0	2	0	0	0	0	0	0	0	0	0	-72.535	-72.156	-52.677	-32.53	-11.979	8.801	29.701	50.652	71.603	92.523	113.39	134.197	154.939	175.602
ClCCCl	3746	98.954	C2H4Cl2	1,2-dichloroethane	8	4	InChI=1S/C2H4Cl2/c3-1-2-4/h1-2H2	InChIKey=WSLDOOZREJYCGB-UHFFFAOYSA-N	83.5	Exp	-35.5	Exp	Y	(Ballschmiter 2003)	2	4	0	0	0	2	0	0	0	0	0	0	0	0	0	-72.275	-71.898	-52.465	-32.281	-11.645	9.248	30.282	51.381	72.491	93.577	114.62	135.605	156.523	177.368
CNC(F)(F)(F)	3747	99.0562	C2H4F3N	1,1,1-trifluoro-N-methylmethanamine	10	6	InChI=1S/C2H4F3N/c1-6-2(3,4)5/h6H,1H3	InChIKey=GBXVJYYOXPYJGH-UHFFFAOYSA-N	-3.21	Pred	-109.77	Pred	N		2	4	0	0	0	0	3	0	0	1	0	0	0	0	0	-586.458	-585.762	-550.366	-514.182	-477.563	-440.717	-403.786	-366.864	-329.987	-293.21	-256.55	-220.004	-183.596	-147.315
NC(F)(F)(CF)	3748	99.0562	C2H4F3N	1,1,2-trifluoroethan-1-amine	10	6	InChI=1S/C2H4F3N/c3-1-2(4,5)6/h1,6H2	InChIKey=HNCBFSRVQRTBRJ-UHFFFAOYSA-N	18.12	Pred	-88.25	Pred	N		2	4	0	0	0	0	3	0	0	1	0	0	0	0	0	-559.075	-558.382	-523.137	-487.119	-450.677	-414.023	-377.288	-340.57	-303.896	-267.323	-230.869	-194.539	-158.338	-122.273
C(F)NC(F)(F)	3749	99.0562	C2H4F3N	1,1-difluoro-N-(fluoromethyl)methanamine	10	6	InChI=1S/C2H4F3N/c3-1-6-2(4)5/h2,6H,1H2	InChIKey=LYVJWFFUNJAJSL-UHFFFAOYSA-N	7.67	Pred	-115.31	Pred	N		2	4	0	0	0	0	3	0	0	1	0	0	0	0	0	-539.59	-538.894	-503.307	-466.787	-429.732	-392.403	-354.948	-317.476	-280.038	-242.686	-205.435	-168.31	-131.303	-94.428
NC(F)(C(F)F)	3750	99.0562	C2H4F3N	1,2,2-trifluoroethan-1-amine	10	6	InChI=1S/C2H4F3N/c3-1(4)2(5)6/h1-2H,6H2	InChIKey=NOUBDJRNAIFHNQ-UHFFFAOYSA-N	12.54	Pred	-106.08	Pred	N		2	4	0	0	0	0	3	0	0	1	0	0	0	0	0	-546.868	-546.171	-510.709	-474.402	-437.628	-400.61	-363.491	-326.367	-289.292	-252.299	-215.421	-178.663	-142.033	-105.532
NC(C(F)(F)F)	3751	99.0562	C2H4F3N	2,2,2-trifluoroethan-1-amine	10	6	InChI=1S/C2H4F3N/c3-2(4,5)1-6/h1,6H2	InChIKey=KIPSRYDSZQRPEA-UHFFFAOYSA-N	37.5	Exp	-88.25	Pred	N		2	4	0	0	0	0	3	0	0	1	0	0	0	0	0	-586.06	-585.373	-550.361	-514.576	-478.361	-441.925	-405.401	-368.879	-332.409	-296.025	-259.761	-223.612	-187.59	-151.708
S=C/1/N=C\N=N\1	3752	99.111	C2HN3S	3H-1,2,4-triazole-3-thione	7	6	InChI=1S/C2HN3S/c6-2-3-1-4-5-2/h1H	InChIKey=PYRFHJUXDGQZPM-UHFFFAOYSA-N	293.07	Pred	82.51	Pred	N		2	1	0	0	0	0	0	0	0	3	0	0	1	0	0	503.889	504.066	513.417	523.901	534.916	546.226	557.706	570.366	587.969	605.497	622.94	640.309	657.6	674.824
S=C\1\C=N/N=N/1	3753	99.111	C2HN3S	4H-1,2,3-triazole-4-thione	7	6	InChI=1S/C2HN3S/c6-2-1-3-5-4-2/h1H	InChIKey=QPDUQKTYZRXRBC-UHFFFAOYSA-N	245.63	Pred	60.49	Pred	N		2	1	0	0	0	0	0	0	0	3	0	0	1	0	0	539.689	539.867	549.233	559.756	570.827	582.206	593.757	606.495	624.182	641.796	659.322	676.781	694.163	711.472
N#CCC1CS1	3754	99.151	C4H5NS	2-(thiiran-2-yl)acetonitrile	11	6	InChI=1S/C4H5NS/c5-2-1-4-3-6-4/h4H,1,3H2	InChIKey=BKIZJNMVTRYGSW-UHFFFAOYSA-N	184.37	Pred	8.02	Pred	Y	(DNP 2017)	4	5	0	0	0	0	0	0	0	1	0	0	1	0	0	231.522	231.806	246.795	263.426	280.952	299.038	317.472	337.217	361.979	386.709	411.376	435.974	460.487	484.916
CC1=NC=CS1	3755	99.151	C4H5NS	2-methylthiazole	11	6	InChI=1S/C4H5NS/c1-4-5-2-3-6-4/h2-3H,1H3	InChIKey=VZWOXDYRBDIHMA-UHFFFAOYSA-N	128.5	Exp	6.14	Pred	Y	(de Lacy Costello et al. 2014)	4	5	0	0	0	0	0	0	0	1	0	0	1	0	0	150.709	151.017	167.215	185.101	203.91	223.286	243.015	264.053	290.106	316.123	342.072	367.94	393.731	419.427
C=CCN=C=S	3756	99.151	C4H5NS	3-isothiocyanatoprop-1-ene	11	6	InChI=1S/C4H5NS/c1-2-3-5-4-6/h2H,1,3H2	InChIKey=ZOJBYZNEUISWFT-UHFFFAOYSA-N	152	Exp	-80	Exp	Y	(Bailey et al. 1961, Bailey et al. 1961, Irwin et al. 2012)	4	5	0	0	0	0	0	0	0	1	0	0	1	0	0	218.976	219.206	231.411	245.165	259.783	274.944	290.458	307.274	329.121	350.932	372.68	394.363	415.958	437.475
CC1=NSC=C1	3757	99.151	C4H5NS	3-methylisothiazole	11	6	InChI=1S/C4H5NS/c1-4-2-3-6-5-4/h2-3H,1H3	InChIKey=WOTIUKDGJBXFLG-UHFFFAOYSA-N	147.45	Pred	6.14	Pred	Y	(de Lacy Costello et al. 2014)	4	5	0	0	0	0	0	0	0	1	0	0	1	0	0	163.837	164.148	180.461	198.474	217.416	236.931	256.811	277.992	304.199	330.366	356.469	382.498	408.444	434.301
C=CCSC#N	3758	99.151	C4H5NS	3-thiocyanatoprop-1-ene	11	6	InChI=1S/C4H5NS/c1-2-3-6-4-5/h2H,1,3H2	InChIKey=IFVYHJRLWCUVBB-UHFFFAOYSA-N	161	Exp	-24.17	Pred	Y	(Irwin et al. 2012, DNP 2017)	4	5	0	0	0	0	0	0	0	1	0	0	1	0	0	210.363	210.613	223.966	238.821	254.492	270.686	287.204	305.022	327.847	350.64	373.366	396.013	418.585	441.069
CC1=CSN=C1	3759	99.151	C4H5NS	4-methylisothiazole	11	6	InChI=1S/C4H5NS/c1-4-2-5-6-3-4/h2-3H,1H3	InChIKey=YUTQRQJTFPEEPB-UHFFFAOYSA-N	147.45	Pred	6.14	Pred	N		4	5	0	0	0	0	0	0	0	1	0	0	1	0	0	161.584	161.878	177.304	194.433	212.493	231.133	250.128	270.441	295.77	321.069	346.302	371.457	396.532	421.52
CC1=CSC=N1	3760	99.151	C4H5NS	4-methylthiazole	11	6	InChI=1S/C4H5NS/c1-4-2-6-3-5-4/h2-3H,1H3	InChIKey=QMHIMXFNBOYPND-UHFFFAOYSA-N	133.3	Exp	6.14	Pred	Y	(Swiegers and Pretorius 2005)	4	5	0	0	0	0	0	0	0	1	0	0	1	0	0	158.689	159	175.548	193.784	212.934	232.643	252.7	274.064	300.435	326.773	353.031	379.219	405.317	431.33
CC1=CC=NS1	3761	99.151	C4H5NS	5-methylisothiazole	11	6	InChI=1S/C4H5NS/c1-4-2-3-5-6-4/h2-3H,1H3	InChIKey=LBBKWEDRPDGXPM-UHFFFAOYSA-N	147.45	Pred	6.14	Pred	Y	(de Lacy Costello et al. 2014)	4	5	0	0	0	0	0	0	0	1	0	0	1	0	0	156.333	156.629	172.118	189.333	207.506	226.259	245.388	265.83	291.3	316.745	342.12	367.43	392.649	417.788
CC1=CN=CS1	3762	99.151	C4H5NS	5-methylthiazole	11	6	InChI=1S/C4H5NS/c1-4-2-5-3-6-4/h2-3H,1H3	InChIKey=RLYUNPNLXMSXAX-UHFFFAOYSA-N	147.45	Pred	6.14	Pred	Y	(The Good Scents Company , Wishart et al. 2013)	4	5	0	0	0	0	0	0	0	1	0	0	1	0	0	154.258	154.564	170.825	188.789	207.689	227.167	247.001	268.151	294.312	320.444	346.509	372.498	398.403	424.223
S=C=NC1CC1	3763	99.151	C4H5NS	isothiocyanatocyclopropane	11	6	InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2	InChIKey=JGFBQFKZKSSODQ-UHFFFAOYSA-N	141.36	Pred	-28.2	Pred	Y	(de Lacy Costello et al. 2014)	4	5	0	0	0	0	0	0	0	1	0	0	1	0	0	250.194	250.466	264.85	280.853	297.735	315.167	332.945	352.035	376.132	400.203	424.207	448.136	471.99	495.755
N#CC1CSC1	3764	99.151	C4H5NS	thietane-3-carbonitrile	11	6	InChI=1S/C4H5NS/c5-1-4-2-6-3-4/h4H,2-3H2	InChIKey=XRMUCNDIBWGVPF-UHFFFAOYSA-N	186.25	Pred	6.81	Pred	N		4	5	0	0	0	0	0	0	0	1	0	0	1	0	0	195.843	196.149	212.171	229.893	248.54	267.757	287.337	308.227	334.136	360.02	385.834	411.584	437.25	462.831
NC1=CC=CS1	3765	99.151	C4H5NS	thiophen-2-amine	11	6	InChI=1S/C4H5NS/c5-4-2-1-3-6-4/h1-3H,5H2	InChIKey=GLQWRXYOTXRDNH-UHFFFAOYSA-N	194.05	Pred	25.61	Pred	N		4	5	0	0	0	0	0	0	0	1	0	0	1	0	0	154.369	154.689	171.299	189.496	208.563	228.174	248.131	269.388	295.668	321.912	348.096	374.209	400.238	426.187
NC1=CSC=C1	3766	99.151	C4H5NS	thiophen-3-amine	11	6	InChI=1S/C4H5NS/c5-4-1-2-6-3-4/h1-3H,5H2	InChIKey=DKGYESBFCGKOJC-UHFFFAOYSA-N	194.05	Pred	25.61	Pred	N		4	5	0	0	0	0	0	0	0	1	0	0	1	0	0	157.676	157.998	174.796	193.199	212.476	232.294	252.455	273.917	300.394	326.839	353.216	379.519	405.742	431.883
NOC(F)Cl	3767	99.4894	CH3ClFNO	O-(chlorofluoromethyl)hydroxylamine	8	5	InChI=1S/CH3ClFNO/c2-1(3)5-4/h1H,4H2	InChIKey=BMJULQSKAXFUEI-UHFFFAOYSA-N	79.46	Pred	-59.2	Pred	N		1	3	0	0	0	1	1	0	0	1	1	0	0	0	0	-247.565	-246.986	-217.704	-187.849	-157.691	-127.41	-97.099	-66.826	-36.628	-6.531	23.45	53.318	83.067	112.687
ClC#CC1=CN1	3768	99.517	C4H2ClN	2-(chloroethynyl)-1H-azirine	8	6	InChI=1S/C4H2ClN/c5-2-1-4-3-6-4/h3,6H	InChIKey=ZLJGNDYTYGRLBG-UHFFFAOYSA-N	150.28	Pred	15.11	Pred	N		4	2	0	0	0	1	0	0	0	1	0	0	0	0	0	568.012	568.075	571.275	574.571	577.945	581.388	584.886	588.405	591.947	595.504	599.053	602.602	606.147	609.677
ClC(N1)=C1C#C	3769	99.517	C4H2ClN	2-chloro-3-ethynyl-1H-azirine	8	6	InChI=1S/C4H2ClN/c1-2-3-4(5)6-3/h1,6H	InChIKey=QKVRMOTYKKXVHP-UHFFFAOYSA-N	140.06	Pred	29.85	Pred	N		4	2	0	0	0	1	0	0	0	1	0	0	0	0	0	548.95	549.034	553.399	557.898	562.489	567.156	571.879	576.64	581.433	586.241	591.054	595.876	600.696	605.519
NC(Cl)Cl	3770	99.942	CH3Cl2N	dichloromethanamine	7	4	InChI=1S/CH3Cl2N/c2-1(3)4/h1H,4H2	InChIKey=CELBUDBANIEXBV-UHFFFAOYSA-N	103.7	Pred	-48.57	Pred	N		1	3	0	0	0	2	0	0	0	1	0	0	0	0	0	-35.55	-35.106	-12.579	10.41	33.646	56.996	80.378	103.744	127.061	150.309	173.472	196.549	219.541	242.439
C(F)(F)=C(F)(F)	3772	100.016	C2F4	perfluoroethene	6	6	InChI=1S/C2F4/c3-1(4)2(5)6	InChIKey=BFKJFAAPBSQJPD-UHFFFAOYSA-N	-75.9	Exp	-131.15	Exp	N		2	0	0	0	0	0	4	0	0	0	0	0	0	0	0	-629.8	-629.567	-617.958	-606.343	-594.703	-583.052	-571.39	-559.734	-548.071	-536.413	-524.766	-513.127	-501.494	-489.874
C#CPC#CF	3773	100.032	C4H2FP	ethynyl(fluoroethynyl)phosphane	8	6	InChI=1S/C4H2FP/c1-2-6-4-3-5/h1,6H	InChIKey=JOFPWPCYMXBDGH-UHFFFAOYSA-N	92.44	Pred	-14.67	Pred	N		4	2	0	0	0	0	1	0	0	0	0	1	0	0	0	285.68	285.61	282.515	279.594	276.804	274.145	271.61	269.179	266.847	264.594	263.482	266.57	269.937	273.152
OC(F)(F)(CF)	3774	100.04	C2H3F3O	1,1,2-trifluoroethan-1-ol	9	6	InChI=1S/C2H3F3O/c3-1-2(4,5)6/h6H,1H2	InChIKey=UWHSOAQTULYJLH-UHFFFAOYSA-N	26.24	Pred	-97.09	Pred	N		2	3	0	0	0	0	3	0	0	0	1	0	0	0	0	-798.344	-797.759	-768.299	-738.289	-707.989	-677.553	-647.077	-616.633	-586.24	-555.928	-525.724	-495.615	-465.616	-435.72
OC(F)(C(F)F)	3775	100.04	C2H3F3O	1,2,2-trifluoroethan-1-ol	9	6	InChI=1S/C2H3F3O/c3-1(4)2(5)6/h1-2,6H	InChIKey=DEUJSGDXBNTQMY-UHFFFAOYSA-N	33.16	Pred	-111.29	Pred	N		2	3	0	0	0	0	3	0	0	0	1	0	0	0	0	-767.046	-766.471	-737.356	-707.657	-677.643	-647.475	-617.26	-587.063	-556.913	-526.845	-496.871	-467.008	-437.238	-407.581
OC(C(F)(F)F)	3776	100.04	C2H3F3O	2,2,2-trifluoroethan-1-ol	9	6	InChI=1S/C2H3F3O/c3-2(4,5)1-6/h6H,1H2	InChIKey=RHQDFWAXVIIEBN-UHFFFAOYSA-N	74	Exp	-43.5	Exp	N		2	3	0	0	0	0	3	0	0	0	1	0	0	0	0	-804.596	-804.038	-775.722	-746.882	-717.759	-688.498	-659.195	-629.917	-600.688	-571.549	-542.499	-513.555	-484.708	-455.973
C(F)OC(F)(F)	3777	100.04	C2H3F3O	difluoro(fluoromethoxy)methane	9	6	InChI=1S/C2H3F3O/c3-1-6-2(4)5/h2H,1H2	InChIKey=CHRXLMMVJKAYGJ-UHFFFAOYSA-N	-15.3	Pred	-137.23	Pred	N		2	3	0	0	0	0	3	0	0	0	1	0	0	0	0	-752.75	-752.171	-722.785	-692.713	-662.252	-631.601	-600.868	-570.136	-539.445	-508.819	-478.29	-447.856	-417.518	-387.29
COC(F)(F)(F)	3778	100.04	C2H3F3O	trifluoro(methoxy)methane	9	6	InChI=1S/C2H3F3O/c1-6-2(3,4)5/h1H3	InChIKey=JRHMNRMPVRXNOS-UHFFFAOYSA-N	-26.49	Pred	-131.78	Pred	N		2	3	0	0	0	0	3	0	0	0	1	0	0	0	0	-800.861	-800.284	-770.954	-741.062	-710.853	-680.49	-650.08	-619.679	-589.322	-559.048	-528.868	-498.784	-468.801	-438.928
NNC(F)(F)(F)	3779	100.044	CH3F3N2	(trifluoromethyl)hydrazine	9	6	InChI=1S/CH3F3N2/c2-1(3,4)6-5/h6H,5H2	InChIKey=IKRJDNRUEIWOIB-UHFFFAOYSA-N	41.2	Pred	-60.81	Pred	N		1	3	0	0	0	0	3	0	0	2	0	0	0	0	0	-472.405	-471.654	-433.623	-394.906	-355.832	-316.598	-277.334	-238.108	-198.969	-159.952	-121.064	-82.321	-43.713	-5.256
O=P1(C#C)CC1	3780	100.057	C4H5OP	1-ethynylphosphirane 1-oxide	11	6	InChI=1S/C4H5OP/c1-2-6(5)3-4-6/h1H,3-4H2	InChIKey=DTNMOTJQZNWWKG-UHFFFAOYSA-N	143.9	Pred	-30.83	Pred	N		4	5	0	0	0	0	0	0	0	0	1	1	0	0	0	211.488	211.752	225.625	240.201	255.204	270.487	285.951	301.518	317.139	332.781	349.488	370.31	391.324	412.095
O=P(C=C)C#C	3783	100.057	C4H5OP	ethynyl(vinyl)phosphine oxide	11	6	InChI=1S/C4H5OP/c1-3-6(5)4-2/h1,4,6H,2H2	InChIKey=KEYGHZUCKZKXOO-UHFFFAOYSA-N	136.02	Pred	-38.67	Pred	N		4	5	0	0	0	0	0	0	0	0	1	1	0	0	0	73.839	74.145	90.064	106.814	124.062	141.626	159.393	177.278	195.22	213.192	232.228	255.385	278.734	301.835
O=P1C=CC=C1	3784	100.057	C4H5OP	phosphole 1-oxide	11	6	InChI=1S/C4H5OP/c5-6-3-1-2-4-6/h1-4,6H	InChIKey=COGFELMKDSTKHZ-UHFFFAOYSA-N	148.06	Pred	-47.67	Pred	N		4	5	0	0	0	0	0	0	0	0	1	1	0	0	0	-35.738	-35.377	-16.341	3.833	24.672	45.936	67.455	89.129	110.887	132.688	155.56	182.559	209.754	236.707
F[Si](O)(O)F	3785	100.096	F2H2O2Si	difluorosilanediol	7	5	InChI=1S/F2H2O2Si/c1-5(2,3)4/h3-4H	InChIKey=CJVAUVKDCYPHQX-UHFFFAOYSA-N	87.78	Pred	-57.56	Pred	N		0	2	0	0	0	0	2	0	0	0	2	0	0	0	1	-1354.575	-1354.087	-1329.638	-1305.056	-1280.49	-1255.987	-1231.575	-1207.283	-1183.092	-1159.014	-1135.041	-1111.173	-1087.398	-1063.71
CC1(P)CC=C1	3786	100.101	C5H9P	(1-methylcyclobut-2-en-1-yl)phosphane	15	6	InChI=1S/C5H9P/c1-5(6)3-2-4-5/h2-3H,4,6H2,1H3	InChIKey=QXHGCKDMZPASOG-UHFFFAOYSA-N	105.72	Pred	-54.27	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	227.004	227.63	260.316	294.676	330.035	365.99	402.291	438.764	475.306	511.837	549.381	590.97	632.673	674.06
C=CC1(P)CC1	3787	100.101	C5H9P	(1-vinylcyclopropyl)phosphane	15	6	InChI=1S/C5H9P/c1-2-5(6)3-4-5/h2H,1,3-4,6H2	InChIKey=YAUQHDSBXNLTNZ-UHFFFAOYSA-N	98.59	Pred	-55.85	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	211.181	211.783	243.115	276.121	310.136	344.76	379.734	414.896	450.132	485.361	521.608	561.904	602.325	642.424
CC(CP)C#C	3788	100.101	C5H9P	(2-methylbut-3-yn-1-yl)phosphane	15	6	InChI=1S/C5H9P/c1-3-5(2)4-6/h1,5H,4,6H2,2H3	InChIKey=KJDCOTSIYAACNS-UHFFFAOYSA-N	102.92	Pred	-58.64	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	248.014	248.595	278.722	310.442	343.126	376.404	410.034	443.845	477.732	511.614	546.526	585.483	624.567	663.337
CC(C#C)(P)C	3789	100.101	C5H9P	(2-methylbut-3-yn-2-yl)phosphane	15	6	InChI=1S/C5H9P/c1-4-5(2,3)6/h1H,6H2,2-3H3	InChIKey=REHCVBGPNODZIN-UHFFFAOYSA-N	93.37	Pred	-52.72	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	248.238	248.831	279.639	311.903	345.04	378.707	412.683	446.812	481.003	515.168	550.351	589.576	628.917	667.94
PCC1CC=C1	3790	100.101	C5H9P	(cyclobut-2-en-1-ylmethyl)phosphane	15	6	InChI=1S/C5H9P/c6-4-5-2-1-3-5/h1-2,5H,3-4,6H2	InChIKey=VBROIKJCFPHJLX-UHFFFAOYSA-N	118.15	Pred	-62.59	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	227.81	228.434	260.907	295.197	330.562	366.584	402.985	439.589	476.276	512.962	550.669	592.438	634.325	675.895
C1CC=CCP1	3791	100.101	C5H9P	1,2,3,6-tetrahydrophosphinine	15	6	InChI=1S/C5H9P/c1-2-4-6-5-3-1/h1-2,6H,3-5H2	InChIKey=NGWRWXZTTCRVJE-UHFFFAOYSA-N	106.9	Pred	-73.7	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	131.475	132.132	166.474	202.75	240.197	278.371	316.974	355.818	394.773	433.762	473.79	517.882	562.114	606.038
C=CCP1CC1	3792	100.101	C5H9P	1-allylphosphirane	15	6	InChI=1S/C5H9P/c1-2-3-6-4-5-6/h2H,1,3-5H2	InChIKey=BWLFOZSQMVCBAS-UHFFFAOYSA-N	96.34	Pred	-73.45	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	236.18	236.789	268.691	302.271	336.866	372.081	407.659	443.434	479.295	515.164	552.063	593.019	634.104	674.878
CCP1C=CC1	3793	100.101	C5H9P	1-ethyl-1,2-dihydrophosphete	15	6	InChI=1S/C5H9P/c1-2-6-4-3-5-6/h3-4H,2,5H2,1H3	InChIKey=WFHIGUDXXGMBSX-UHFFFAOYSA-N	103.49	Pred	-71.86	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	221.296	221.894	253.024	285.888	319.793	354.334	389.256	424.383	459.597	494.827	531.087	571.406	611.856	651.995
CP1C=CCC1	3794	100.101	C5H9P	1-methyl-2,3-dihydro-1H-phosphole	15	6	InChI=1S/C5H9P/c1-6-4-2-3-5-6/h2,4H,3,5H2,1H3	InChIKey=ORZSRTQSMSCHEO-UHFFFAOYSA-N	105.68	Pred	-72.98	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	128.53	129.16	162.142	196.906	232.746	269.241	306.122	343.225	380.419	417.628	455.871	498.181	540.618	582.745
C\1=C\CP(C)C/1	3795	100.101	C5H9P	1-methyl-2,5-dihydro-1H-phosphole	15	6	InChI=1S/C5H9P/c1-6-4-2-3-5-6/h2-3H,4-5H2,1H3	InChIKey=IKHBOSVJTCCGBL-UHFFFAOYSA-N	105.68	Pred	-72.98	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	130.585	131.21	163.916	198.391	233.935	270.125	306.701	343.489	380.37	417.262	455.193	497.175	539.295	581.102
C=CP1CCC1	3796	100.101	C5H9P	1-vinylphosphetane	15	6	InChI=1S/C5H9P/c1-2-6-4-3-5-6/h2H,1,3-5H2	InChIKey=UCJSQBFDDVRZTG-UHFFFAOYSA-N	98.55	Pred	-74.56	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	209.701	210.342	243.771	278.983	315.273	352.225	389.573	427.13	464.792	502.466	541.183	583.962	626.87	669.477
C\C1=C\PCC1	3797	100.101	C5H9P	4-methyl-2,3-dihydro-1H-phosphole	15	6	InChI=1S/C5H9P/c1-5-2-3-6-4-5/h4,6H,2-3H2,1H3	InChIKey=BDVGFQZXOSPNBA-UHFFFAOYSA-N	102.67	Pred	-66.91	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	102.76	103.394	136.439	171.294	207.242	243.859	280.869	318.095	355.415	392.749	431.112	473.54	516.084	558.323
C=CPCC=C	3798	100.101	C5H9P	allyl(vinyl)phosphane	15	6	InChI=1S/C5H9P/c1-3-5-6-4-2/h3-4,6H,1-2,5H2	InChIKey=IFDXGGZPNNEEOB-UHFFFAOYSA-N	84.56	Pred	-89.93	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	182.677	183.244	212.746	243.872	275.98	308.703	341.787	375.067	408.428	441.804	476.2	514.659	553.245	591.519
CPCCC#C	3799	100.101	C5H9P	but-3-yn-1-yl(methyl)phosphane	15	6	InChI=1S/C5H9P/c1-3-4-5-6-2/h1,6H,4-5H2,2H3	InChIKey=FFAWQNZGRJYDRD-UHFFFAOYSA-N	96.76	Pred	-61.12	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	242.379	242.955	272.799	304.229	336.619	369.596	402.916	436.424	470.002	503.586	538.194	576.852	615.637	654.109
CPC(C#C)C	3800	100.101	C5H9P	but-3-yn-2-yl(methyl)phosphane	15	6	InChI=1S/C5H9P/c1-4-5(2)6-3/h1,5-6H,2-3H3	InChIKey=HPLYPJHGWMGZNP-UHFFFAOYSA-N	82.03	Pred	-72.92	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	240.728	241.302	271.136	302.474	334.715	367.517	400.632	433.917	467.272	500.614	534.969	573.379	611.914	650.131
CPC1CC=C1	3801	100.101	C5H9P	cyclobut-2-en-1-yl(methyl)phosphane	15	6	InChI=1S/C5H9P/c1-6-5-3-2-4-5/h2-3,5-6H,4H2,1H3	InChIKey=BXLPUDODANGEJK-UHFFFAOYSA-N	97.77	Pred	-76.72	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	216.348	216.961	248.993	282.753	317.532	352.938	388.695	424.638	460.659	496.675	533.712	574.799	616.002	656.895
PC1CCC=C1	3802	100.101	C5H9P	cyclopent-2-en-1-ylphosphane	15	6	InChI=1S/C5H9P/c6-5-3-1-2-4-5/h1,3,5H,2,4,6H2	InChIKey=YUQLZVSAWHJEFP-UHFFFAOYSA-N	120.29	Pred	-63.72	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	136.755	137.389	170.681	205.879	242.224	279.276	316.74	354.429	392.225	430.035	468.884	511.79	554.827	597.551
CP(CC#C)C	3803	100.101	C5H9P	dimethyl(prop-2-yn-1-yl)phosphane	15	6	InChI=1S/C5H9P/c1-4-5-6(2)3/h1H,5H2,2-3H3	InChIKey=CHQPIGVVKGXOBW-UHFFFAOYSA-N	97.72	Pred	-61.53	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	233.181	233.74	262.913	293.524	324.996	357.001	389.315	421.792	454.327	486.858	520.407	558	595.713	633.116
CP(CC)C#C	3804	100.101	C5H9P	ethyl(ethynyl)(methyl)phosphane	15	6	InChI=1S/C5H9P/c1-4-6(3)5-2/h1H,5H2,2-3H3	InChIKey=JUHSSQIDTIWMSB-UHFFFAOYSA-N	97.72	Pred	-61.53	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	226.491	227.054	256.199	286.797	318.278	350.306	382.656	415.179	447.774	480.361	513.974	551.643	589.428	626.907
CCPCC#C	3805	100.101	C5H9P	ethyl(prop-2-yn-1-yl)phosphane	15	6	InChI=1S/C5H9P/c1-3-5-6-4-2/h1,6H,4-5H2,2H3	InChIKey=TVZXGTOPDAWLCX-UHFFFAOYSA-N	96.76	Pred	-61.12	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	242.462	243.02	272.252	303.06	334.825	367.184	399.884	432.773	465.743	498.71	532.705	570.751	608.931	646.788
C#CPCCC	3806	100.101	C5H9P	ethynyl(propyl)phosphane	15	6	InChI=1S/C5H9P/c1-3-5-6-4-2/h2,6H,3,5H2,1H3	InChIKey=RBSRTZROVWOTMY-UHFFFAOYSA-N	96.76	Pred	-61.12	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	226.122	226.693	256.405	287.696	319.95	352.797	386.003	419.399	452.873	486.355	520.865	559.432	598.131	636.52
CP(C=C)C=C	3807	100.101	C5H9P	methyldivinylphosphane	15	6	InChI=1S/C5H9P/c1-4-6(3)5-2/h4-5H,1-2H2,3H3	InChIKey=VOGRMWWTDBMKIF-UHFFFAOYSA-N	85.54	Pred	-90.33	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	183.086	183.669	214.103	246.033	278.875	312.289	346.034	379.958	413.954	447.96	482.983	522.059	561.269	600.158
CCC(P)C#C	3808	100.101	C5H9P	pent-1-yn-3-ylphosphane	15	6	InChI=1S/C5H9P/c1-3-5(6)4-2/h1,5H,4,6H2,2H3	InChIKey=OCBYBRTWPPVSOB-UHFFFAOYSA-N	102.92	Pred	-58.64	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	245.459	246.04	276.408	308.356	341.269	374.773	408.622	442.657	476.769	510.881	546.017	585.204	624.517	663.509
C#CCCCP	3809	100.101	C5H9P	pent-4-yn-1-ylphosphane	15	6	InChI=1S/C5H9P/c1-2-3-4-5-6/h1H,3-6H2	InChIKey=JOCPOXCTXPTXGH-UHFFFAOYSA-N	117.17	Pred	-46.98	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	248.275	248.849	278.946	310.715	343.497	376.915	410.699	444.687	478.757	512.84	547.954	587.128	626.427	665.415
CC(P)CC#C	3810	100.101	C5H9P	pent-4-yn-2-ylphosphane	15	6	InChI=1S/C5H9P/c1-3-4-5(2)6/h1,5H,4,6H2,2H3	InChIKey=WTAYJUPGMRRFKI-UHFFFAOYSA-N	102.92	Pred	-58.64	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	254.683	255.27	285.954	318.221	351.448	385.273	419.438	453.794	488.219	522.646	558.094	597.597	637.226	676.526
C=CC(P)C=C	3811	100.101	C5H9P	penta-1,4-dien-3-ylphosphane	15	6	InChI=1S/C5H9P/c1-3-5(6)4-2/h3-5H,1-2,6H2	InChIKey=DOFOGDYIIGDJBL-UHFFFAOYSA-N	90.84	Pred	-87.41	Pred	N		5	9	0	0	0	0	0	0	0	0	0	1	0	0	0	188.991	189.579	220.356	252.754	286.144	320.149	354.51	389.072	423.708	458.348	494.014	533.737	573.581	613.114
FC#CC1=CS1	3812	100.11	C4HFS	2-(fluoroethynyl)thiirene	7	6	InChI=1S/C4HFS/c5-2-1-4-3-6-4/h3H	InChIKey=LKCMHNVROZKVEA-UHFFFAOYSA-N	121.84	Pred	19.38	Pred	N		4	1	0	0	0	0	1	0	0	0	0	0	1	0	0	310.822	310.624	300.878	291.831	283.162	274.779	266.64	259.787	258.001	256.258	254.55	252.884	251.259	249.665
FC(S1)=C1C#C	3813	100.11	C4HFS	2-ethynyl-3-fluorothiirene	7	6	InChI=1S/C4HFS/c1-2-3-4(5)6-3/h1H	InChIKey=LJEQWNRDZAQMNY-UHFFFAOYSA-N	111.1	Pred	-7.06	Pred	N		4	1	0	0	0	0	1	0	0	0	0	0	1	0	0	297.875	297.686	288.284	279.606	271.319	263.328	255.585	249.137	247.748	246.41	245.107	243.842	242.625	241.439
F[Si](F)(C)F	3814	100.115	CH3F3Si	trifluoro(methyl)silane	8	5	InChI=1S/CH3F3Si/c1-5(2,3)4/h1H3	InChIKey=BHOCBLDBJFCBQS-UHFFFAOYSA-N	-57.17	Pred	-154.77	Pred	N		1	3	0	0	0	0	3	0	0	0	0	0	0	0	1	-1169.694	-1169.272	-1147.78	-1125.835	-1103.65	-1081.345	-1059.003	-1036.665	-1014.356	-992.091	-969.89	-947.75	-925.671	-903.657
C\1=C\C=C/OS/1	3815	100.135	C4H4OS	1,2-oxathiine	10	6	InChI=1S/C4H4OS/c1-2-4-6-5-3-1/h1-4H	InChIKey=YBKGERLDRMINOV-UHFFFAOYSA-N	143.24	Pred	-25.59	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	1	0	0	69.418	69.634	81.187	94.265	108.184	122.635	137.439	153.565	174.737	195.897	217.03	238.119	259.163	280.154
C1=CSC=CO1	3816	100.135	C4H4OS	1,4-oxathiine	10	6	InChI=1S/C4H4OS/c1-3-6-4-2-5-1/h1-4H	InChIKey=CPRVXMQHLPTWLY-UHFFFAOYSA-N	143.24	Pred	-25.59	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	1	0	0	51.581	51.814	64.221	78.135	92.871	108.122	123.72	140.618	162.565	184.489	206.386	228.238	250.031	271.779
C1=COC(=C1)S	3817	100.135	C4H4OS	furan-2-thiol	10	6	InChI=1S/C4H4OS/c6-4-2-1-3-5-4/h1-3,6H	InChIKey=CMDKYFGIJALPLS-UHFFFAOYSA-N	138.37	Pred	-39.49	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	1	0	0	43.983	44.206	55.995	69.303	83.435	98.081	113.063	129.349	150.666	171.966	193.225	214.435	235.59	256.686
Sc1ccoc1	3818	100.135	C4H4OS	furan-3-thiol	10	6	InChI=1S/C4H4OS/c6-4-1-2-5-3-4/h1-3,6H	InChIKey=MWFFRFMPYAKXEY-UHFFFAOYSA-N	138.37	Pred	-39.49	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	1	0	0	38.906	39.132	51.016	64.427	78.667	93.428	108.52	124.923	146.355	167.766	189.141	210.473	231.74	252.956
O=C1C\C=C/S1	3819	100.135	C4H4OS	thiophen-2(3H)-one	10	6	InChI=1S/C4H4OS/c5-4-2-1-3-6-4/h1,3H,2H2	InChIKey=NKAMYGXYCWMPTC-UHFFFAOYSA-N	172.11	Pred	5.04	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	1	0	0	-19.258	-19.037	-7.224	6.089	20.226	34.884	49.888	66.198	87.551	108.898	130.207	151.466	172.683	193.844
O=C1SCC=C1	3820	100.135	C4H4OS	thiophen-2(5H)-one	10	6	InChI=1S/C4H4OS/c5-4-2-1-3-6-4/h1-2H,3H2	InChIKey=NMSLUAZZTFUUFZ-UHFFFAOYSA-N	172.11	Pred	5.04	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	1	0	0	-7.175	-6.954	4.695	17.835	31.782	46.243	61.04	77.148	98.289	119.421	140.516	161.565	182.559	203.495
OC1=CC=CS1	3821	100.135	C4H4OS	thiophen-2-ol	10	6	InChI=1S/C4H4OS/c5-4-2-1-3-6-4/h1-3,5H	InChIKey=WZMPOCLULGAHJR-UHFFFAOYSA-N	180.39	Pred	29.59	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	1	0	0	15.548	15.773	27.755	41.194	55.424	70.153	85.211	101.569	122.959	144.33	165.665	186.959	208.197	229.374
O=C/1CS\C=C\1	3822	100.135	C4H4OS	thiophen-3(2H)-one	10	6	InChI=1S/C4H4OS/c5-4-1-2-6-3-4/h1-2H,3H2	InChIKey=VOBWLFNYOWWARN-UHFFFAOYSA-N	172.11	Pred	5.04	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	1	0	0	-1.366	-1.147	10.587	23.814	37.837	52.368	67.228	83.387	104.579	125.752	146.886	167.97	188.995	209.969
OC1=CSC=C1	3823	100.135	C4H4OS	thiophen-3-ol	10	6	InChI=1S/C4H4OS/c5-4-1-2-6-3-4/h1-3,5H	InChIKey=HERSKCAGZCXYMC-UHFFFAOYSA-N	180.39	Pred	29.59	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	1	0	0	9.668	9.895	21.897	35.357	49.604	64.353	79.417	95.789	117.182	138.56	159.899	181.186	202.422	223.602
C1=CS(=O)C=C1	3824	100.135	C4H4OS	thiophene 1-oxide	10	6	InChI=1S/C4H4OS/c5-6-3-1-2-4-6/h1-4H	InChIKey=LWRYDHOHXNQTSK-UHFFFAOYSA-N	189.56	Pred	-10.56	Pred	N		4	4	0	0	0	0	0	0	0	0	1	0	1	0	0	106.62	106.845	118.737	132.102	146.257	160.912	175.893	192.177	213.483	234.776	256.031	277.234	298.387	319.476
NC(NC#C)=S	3825	100.139	C3H4N2S	1-ethynylthiourea	10	6	InChI=1S/C3H4N2S/c1-2-5-3(4)6/h1H,(H3,4,5,6)	InChIKey=UCKIODJEHAKGOW-UHFFFAOYSA-N	245.81	Pred	51.66	Pred	N		3	4	0	0	0	0	0	0	0	2	0	0	1	0	0	341.892	342.226	359.368	377.831	396.966	416.504	436.286	457.3	483.277	509.184	534.987	560.697	586.303	611.811
SC1=NC=CN1	3826	100.139	C3H4N2S	1H-imidazole-2-thiol	10	6	InChI=1S/C3H4N2S/c6-3-4-1-2-5-3/h1-2H,(H2,4,5,6)	InChIKey=OXFSTTJBVAAALW-UHFFFAOYSA-N	294.41	Pred	230	Exp	N		3	4	0	0	0	0	0	0	0	2	0	0	1	0	0	186.795	187.177	206.898	228.237	250.426	273.107	296.083	320.308	349.509	378.636	407.668	436.598	465.428	494.145
S=C(CC#N)N	3827	100.139	C3H4N2S	2-cyanoethanethioamide	10	6	InChI=1S/C3H4N2S/c4-2-1-3(5)6/h1H2,(H2,5,6)	InChIKey=BHPYMZQTCPRLNR-UHFFFAOYSA-N	225.82	Pred	37.93	Pred	N		3	4	0	0	0	0	0	0	0	2	0	0	1	0	0	217.341	217.674	234.925	253.579	272.963	292.785	312.876	334.206	360.511	386.741	412.885	438.932	464.875	490.718
CC1=NSN=C1	3828	100.139	C3H4N2S	3-methyl-1,2,5-thiadiazole	10	6	InChI=1S/C3H4N2S/c1-3-2-4-6-5-3/h2H,1H3	InChIKey=WCUMFMHNYNLLBE-UHFFFAOYSA-N	157.74	Pred	8.86	Pred	N		3	4	0	0	0	0	0	0	0	2	0	0	1	0	0	208.757	209.113	227.67	247.787	268.72	290.127	311.816	334.75	362.652	390.482	418.212	445.836	473.354	500.768
NC1=NSC=C1	3829	100.139	C3H4N2S	isothiazol-3-amine	10	6	InChI=1S/C3H4N2S/c4-3-1-2-6-5-3/h1-2H,(H2,4,5)	InChIKey=IYCKMNAVTMOAKD-UHFFFAOYSA-N	203.41	Pred	31.79	Pred	N		3	4	0	0	0	0	0	0	0	2	0	0	1	0	0	209.841	210.212	229.521	250.318	271.887	293.913	316.208	339.746	368.248	396.677	425.007	453.243	481.373	509.399
NC1=CSN=C1	3830	100.139	C3H4N2S	isothiazol-4-amine	10	6	InChI=1S/C3H4N2S/c4-3-1-5-6-2-3/h1-2H,4H2	InChIKey=SFJCFBXXCFKVGU-UHFFFAOYSA-N	203.41	Pred	31.79	Pred	N		3	4	0	0	0	0	0	0	0	2	0	0	1	0	0	213.773	214.141	233.354	254.043	275.494	297.397	319.565	342.979	371.356	399.659	427.866	455.975	483.976	511.871
S=C(C#N)NC	3831	100.139	C3H4N2S	methylcarbamothioyl cyanide	10	6	InChI=1S/C3H4N2S/c1-5-3(6)2-4/h1H3,(H,5,6)	InChIKey=FKNLHKZVRQVEFF-UHFFFAOYSA-N	210.92	Pred	28.14	Pred	N		3	4	0	0	0	0	0	0	0	2	0	0	1	0	0	251.628	251.955	268.856	287.159	306.209	325.706	345.479	366.503	392.498	418.424	444.265	470.005	495.645	521.18
NC1=NC=CS1	3832	100.139	C3H4N2S	thiazol-2-amine	10	6	InChI=1S/C3H4N2S/c4-3-5-1-2-6-3/h1-2H,(H2,4,5)	InChIKey=RAIPHJJURHTUIC-UHFFFAOYSA-N	203.41	Pred	93	Exp	N		3	4	0	0	0	0	0	0	0	2	0	0	1	0	0	192.152	192.523	211.774	232.48	253.934	275.83	297.991	321.387	349.742	378.026	406.205	434.286	462.259	490.126
NC1=CSC=N1	3833	100.139	C3H4N2S	thiazol-4-amine	10	6	InChI=1S/C3H4N2S/c4-3-1-6-2-5-3/h1-2H,4H2	InChIKey=QHHHLHCCVDMOJI-UHFFFAOYSA-N	203.41	Pred	31.79	Pred	N		3	4	0	0	0	0	0	0	0	2	0	0	1	0	0	201.401	201.774	221.078	241.84	263.345	285.29	307.491	330.919	359.309	387.621	415.829	443.938	471.936	499.828
NC1=CN=CS1	3834	100.139	C3H4N2S	thiazol-5-amine	10	6	InChI=1S/C3H4N2S/c4-3-1-5-2-6-3/h1-2H,4H2	InChIKey=LKFXYYLRIUSARI-UHFFFAOYSA-N	203.41	Pred	31.79	Pred	N		3	4	0	0	0	0	0	0	0	2	0	0	1	0	0	204.188	204.554	223.498	243.871	264.985	286.53	308.333	331.374	359.37	387.291	415.111	442.826	470.438	497.943
C(=C=S)=C=S	3835	100.153	C3S2	propa-1,2-diene-1,3-dithione	5	5	InChI=1S/C3S2/c4-2-1-3-5	InChIKey=RMCQREAPGZPWGK-UHFFFAOYSA-N	-13.03	Pred	-126.98	Pred	N		3	0	0	0	0	0	0	0	0	0	0	0	2	0	0	322.298	321.907	302.695	284.878	267.76	251.128	234.88	221.125	217.406	213.704	210.016	206.356	202.711	199.104
F[Si]1(CC1)C#C	3836	100.167	C4H5FSi	1-ethynyl-1-fluorosilirane	11	6	InChI=1S/C4H5FSi/c1-2-6(5)3-4-6/h1H,3-4H2	InChIKey=SOBFSJNFXQPFNG-UHFFFAOYSA-N	25.23	Pred	-37.57	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	0	0	1	-198.682	-198.419	-184.718	-170.364	-155.604	-140.588	-125.411	-110.144	-94.825	-79.491	-64.163	-48.856	-33.577	-18.317
CSC=C1CC1	3837	100.179	C5H8S	(cyclopropylidenemethyl)(methyl)sulfane	14	6	InChI=1S/C5H8S/c1-6-4-5-2-3-5/h4H,2-3H2,1H3	InChIKey=LLVMXSISWZEAEY-UHFFFAOYSA-N	130.48	Pred	-48.79	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	192.234	192.683	216.179	241.713	268.393	295.783	323.603	352.777	386.981	421.134	455.2	489.162	522.995	556.703
CC(=S)C1CC1	3838	100.179	C5H8S	1-cyclopropylethane-1-thione	14	6	InChI=1S/C5H8S/c1-4(6)5-2-3-5/h5H,2-3H2,1H3	InChIKey=SIFMNNCAEYQIMI-UHFFFAOYSA-N	132.65	Pred	-33.29	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	185.286	185.744	209.763	235.985	263.451	291.688	320.401	350.492	385.627	420.728	455.752	490.669	525.472	560.153
CC12C(S2)CC1	3839	100.179	C5H8S	1-methyl-5-thiabicyclo[2.1.0]pentane	14	6	InChI=1S/C5H8S/c1-5-3-2-4(5)6-5/h4H,2-3H2,1H3	InChIKey=UCFLAJISUBHGOT-UHFFFAOYSA-N	107.61	Pred	-18.56	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	194.436	194.942	221.506	250.309	280.376	311.216	342.539	375.229	412.971	450.671	488.294	525.808	563.204	600.478
SC1(CC=C1)C	3840	100.179	C5H8S	1-methylcyclobut-2-ene-1-thiol	14	6	InChI=1S/C5H8S/c1-5(6)3-2-4-5/h2-3,6H,4H2,1H3	InChIKey=QWLNDQXJRWOFIT-UHFFFAOYSA-N	127.54	Pred	-45.35	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	187.179	187.666	212.932	240.247	268.704	297.862	327.451	358.375	394.323	430.213	466.011	501.687	537.245	572.665
C1C2(CCC2)S1	3841	100.179	C5H8S	1-thiaspiro[2.3]hexane	14	6	InChI=1S/C5H8S/c1-2-5(3-1)4-6-5/h1-4H2	InChIKey=NURYQHBMSWENET-UHFFFAOYSA-N	116.6	Pred	-15.58	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	176.442	176.951	203.737	232.826	263.214	294.406	326.09	359.161	397.282	435.37	473.386	511.302	549.101	586.775
SC1(C=C)CC1	3842	100.179	C5H8S	1-vinylcyclopropane-1-thiol	14	6	InChI=1S/C5H8S/c1-2-5(6)3-4-5/h2,6H,1,3-4H2	InChIKey=AFAKCBOWMKNWLX-UHFFFAOYSA-N	120.66	Pred	-46.86	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	178.851	179.323	203.999	230.709	258.565	287.13	316.124	346.472	381.843	417.169	452.404	487.524	522.526	557.392
S1C(/C=C/C)C1	3843	100.179	C5H8S	2-(prop-1-en-1-yl)thiirane	14	6	InChI=1S/C5H8S/c1-2-3-5-4-6-5/h2-3,5H,4H2,1H3	InChIKey=IJOXDFFAECYRRA-UHFFFAOYSA-N	125.33	Pred	-38.61	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	171.005	171.46	195.463	221.591	248.935	277.038	305.611	335.561	370.561	405.522	440.415	475.199	509.871	544.42
C=CCC1CS1	3844	100.179	C5H8S	2-allylthiirane	14	6	InChI=1S/C5H8S/c1-2-3-5-4-6-5/h2,5H,1,3-4H2	InChIKey=QKIYNADTHXMOAD-UHFFFAOYSA-N	116.44	Pred	-39.55	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	185.67	186.144	210.962	237.979	266.251	295.305	324.845	355.77	391.744	427.698	463.574	499.356	535.031	570.574
CC(S1)=C1CC	3845	100.179	C5H8S	2-ethyl-3-methylthiirene	14	6	InChI=1S/C5H8S/c1-3-5-4(2)6-5/h3H2,1-2H3	InChIKey=TWOFSQGZVGRZBV-UHFFFAOYSA-N	123.97	Pred	-21.45	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	197.986	198.411	220.786	245.203	270.788	297.117	323.914	352.081	385.298	418.481	451.587	484.595	517.482	550.248
CC1C2(CC2)S1	3846	100.179	C5H8S	2-methyl-1-thiaspiro[2.2]pentane	14	6	InChI=1S/C5H8S/c1-4-5(6-4)2-3-5/h4H,2-3H2,1H3	InChIKey=GSZBPZIPXIROFG-UHFFFAOYSA-N	107.61	Pred	-18.56	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	202.915	203.403	228.924	256.621	285.55	315.238	345.397	376.924	413.496	450.036	486.487	522.839	559.077	595.188
CC1(C=C)CS1	3847	100.179	C5H8S	2-methyl-2-vinylthiirane	14	6	InChI=1S/C5H8S/c1-3-5(2)4-6-5/h3H,1,4H2,2H3	InChIKey=DXSUJVXSBSRPBA-UHFFFAOYSA-N	103.96	Pred	-31.24	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	175.668	176.14	200.968	227.861	255.929	284.727	313.98	344.59	380.241	415.847	451.373	486.794	522.094	557.272
CC1C(C=C)S1	3848	100.179	C5H8S	2-methyl-3-vinylthiirane	14	6	InChI=1S/C5H8S/c1-3-5-4(2)6-5/h3-5H,1H2,2H3	InChIKey=BJVDRWXUAGHHBT-UHFFFAOYSA-N	109.62	Pred	-43.66	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	178.193	178.663	203.256	229.96	257.871	286.536	315.67	346.178	381.735	417.258	452.702	488.047	523.276	558.375
SCC(C#C)C	3849	100.179	C5H8S	2-methylbut-3-yne-1-thiol	14	6	InChI=1S/C5H8S/c1-3-5(2)4-6/h1,5-6H,4H2,2H3	InChIKey=OJTZOVPSHMUBNC-UHFFFAOYSA-N	124.84	Pred	-49.69	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	217.887	218.331	241.606	266.827	293.15	320.155	347.585	376.355	410.151	443.903	477.563	511.117	544.547	577.849
SC(C)(C#C)C	3850	100.179	C5H8S	2-methylbut-3-yne-2-thiol	14	6	InChI=1S/C5H8S/c1-4-5(2,3)6/h1,6H,2-3H3	InChIKey=KTHNNBBUWBKLAD-UHFFFAOYSA-N	115.62	Pred	-43.67	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	200.317	200.761	223.952	248.96	274.988	301.654	328.705	357.077	390.461	423.781	457.007	490.121	523.105	555.951
C=C1SCCC1	3851	100.179	C5H8S	2-methylenetetrahydrothiophene	14	6	InChI=1S/C5H8S/c1-5-3-2-4-6-5/h1-4H2	InChIKey=YDEQMSFRYNLREU-UHFFFAOYSA-N	123.39	Pred	-31.2	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	100.53	101.036	127.397	156.047	186.01	216.789	248.075	280.76	318.508	356.238	393.901	431.466	468.922	506.257
CCCC1=CS1	3852	100.179	C5H8S	2-propylthiirene	14	6	InChI=1S/C5H8S/c1-2-3-5-4-6-5/h4H,2-3H2,1H3	InChIKey=BGONMZMOYNXUPA-UHFFFAOYSA-N	125.95	Pred	-27.13	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	219.986	220.414	242.842	267.366	293.092	319.572	346.531	374.861	408.243	441.594	474.863	508.044	541.107	574.039
C12SCC1CC2	3853	100.179	C5H8S	2-thiabicyclo[2.2.0]hexane	14	6	InChI=1S/C5H8S/c1-2-5-4(1)3-6-5/h4-5H,1-3H2	InChIKey=NQGLFRNXFRXEPX-UHFFFAOYSA-N	122.14	Pred	-28.03	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	320.38	320.915	348.869	379.206	410.879	443.377	476.386	510.787	550.249	589.686	629.043	668.302	707.456	746.48
C=CC1SCC1	3854	100.179	C5H8S	2-vinylthietane	14	6	InChI=1S/C5H8S/c1-2-5-3-4-6-5/h2,5H,1,3-4H2	InChIKey=PCYCQNKDJRNHAK-UHFFFAOYSA-N	118.58	Pred	-40.68	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	151.5	151.992	177.861	205.988	235.401	265.618	296.332	328.438	365.605	402.748	439.82	476.796	513.661	550.407
C(C1)SC=C(C1)	3855	100.179	C5H8S	3,4-dihydro-2H-thiopyran	14	6	InChI=1S/C5H8S/c1-2-4-6-5-3-1/h2,4H,1,3,5H2	InChIKey=ATVJJNGVPSKBGO-UHFFFAOYSA-N	134.2	Pred	-36.26	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	103.592	104.103	130.922	160.089	190.605	221.957	253.84	287.132	325.496	363.845	402.131	440.323	478.414	516.382
C1CC=CCS1	3856	100.179	C5H8S	3,6-dihydro-2H-thiopyran	14	6	InChI=1S/C5H8S/c1-2-4-6-5-3-1/h1-2H,3-5H2	InChIKey=UNVYSECOIMWWKM-UHFFFAOYSA-N	134.2	Pred	-36.26	Pred	Y	(Kattel and Maga 1995)	5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	113.246	113.756	140.338	169.259	199.516	230.603	262.208	295.225	333.309	371.374	409.375	447.28	485.077	522.759
S1C/C=C(/C)C1	3857	100.179	C5H8S	3-methyl-2,5-dihydrothiophene	14	6	InChI=1S/C5H8S/c1-5-2-3-6-4-5/h2H,3-4H2,1H3	InChIKey=RJSLKQRSSBPMMB-UHFFFAOYSA-N	130.16	Pred	-29.42	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	86.164	86.603	109.738	135.108	161.739	189.16	217.074	246.367	280.722	315.046	349.287	383.436	417.473	451.382
C=CC1CSC1	3858	100.179	C5H8S	3-vinylthietane	14	6	InChI=1S/C5H8S/c1-2-5-3-6-4-5/h2,5H,1,3-4H2	InChIKey=NRZIKJMLQCVPBG-UHFFFAOYSA-N	118.58	Pred	-40.68	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	155.447	155.931	181.435	209.169	238.17	267.956	298.224	329.882	366.59	403.266	439.868	476.378	512.763	549.031
S1\C=C(\C)CC1	3859	100.179	C5H8S	4-methyl-2,3-dihydrothiophene	14	6	InChI=1S/C5H8S/c1-5-2-3-6-4-5/h4H,2-3H2,1H3	InChIKey=FYECQQNUNHLGLS-UHFFFAOYSA-N	130.16	Pred	-29.42	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	91.946	92.442	118.506	146.825	176.437	206.851	237.762	270.072	307.439	344.775	382.047	419.22	456.277	493.215
C1CC2(CC2)S1	3860	100.179	C5H8S	4-thiaspiro[2.3]hexane	14	6	InChI=1S/C5H8S/c1-2-5(1)3-4-6-5/h1-4H2	InChIKey=KSIQSPVKFPMLQY-UHFFFAOYSA-N	116.6	Pred	-15.58	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	169.451	169.964	196.817	225.975	256.426	287.669	319.409	352.525	390.698	428.841	466.909	504.873	542.726	580.454
S1\C(=C/CC1)C	3861	100.179	C5H8S	5-methyl-2,3-dihydrothiophene	14	6	InChI=1S/C5H8S/c1-5-3-2-4-6-5/h3H,2,4H2,1H3	InChIKey=KBUVXRDFMQNIPD-UHFFFAOYSA-N	130.16	Pred	-29.42	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	90.032	90.524	116.245	144.209	173.451	203.49	234.034	265.967	302.961	339.929	376.825	413.629	450.315	486.88
C1(CC2)CC2S1	3862	100.179	C5H8S	5-thiabicyclo[2.1.1]hexane	14	6	InChI=1S/C5H8S/c1-2-5-3-4(1)6-5/h4-5H,1-3H2	InChIKey=SXPPOVVADQBVJR-UHFFFAOYSA-N	122.14	Pred	-28.03	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	171.357	171.901	200.564	231.687	264.194	297.544	331.419	366.697	407.044	447.367	487.617	527.779	567.825	607.748
C1C2(CC2)CS1	3863	100.179	C5H8S	5-thiaspiro[2.3]hexane	14	6	InChI=1S/C5H8S/c1-2-5(1)3-6-4-5/h1-4H2	InChIKey=PILLZPMJUMDSDF-UHFFFAOYSA-N	116.6	Pred	-15.58	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	174.794	175.314	202.501	231.963	262.705	294.226	326.226	359.605	398.031	436.417	474.723	512.926	551.013	588.969
C1(CCC2)C2S1	3864	100.179	C5H8S	6-thiabicyclo[3.1.0]hexane	14	6	InChI=1S/C5H8S/c1-2-4-5(3-1)6-4/h4-5H,1-3H2	InChIKey=GYDYAIFGNFSDAP-UHFFFAOYSA-N	122.14	Pred	-28.03	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	139.31	139.831	167.353	197.32	228.686	260.919	293.692	327.879	367.146	406.397	445.581	484.68	523.667	562.537
C=CCSC=C	3865	100.179	C5H8S	allyl(vinyl)sulfane	14	6	InChI=1S/C5H8S/c1-3-5-6-4-2/h3-4H,1-2,5H2	InChIKey=UIEDUKUSRQUKMJ-UHFFFAOYSA-N	113.25	Pred	-71.85	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	167.169	167.602	190.303	215.019	240.88	267.458	294.484	322.873	356.301	389.686	422.992	456.196	489.282	522.238
CCC#CSC	3866	100.179	C5H8S	but-1-yn-1-yl(methyl)sulfane	14	6	InChI=1S/C5H8S/c1-3-4-5-6-2/h3H2,1-2H3	InChIKey=ICTBMANYDVPJPQ-UHFFFAOYSA-N	133.45	Pred	-11.14	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	183.986	184.375	204.694	226.944	250.296	274.338	298.813	324.641	355.501	386.319	417.049	447.684	478.19	508.577
CSCCC#C	3867	100.179	C5H8S	but-3-yn-1-yl(methyl)sulfane	14	6	InChI=1S/C5H8S/c1-3-4-5-6-2/h1H,4-5H2,2H3	InChIKey=ALYQBVNXKVBDQH-UHFFFAOYSA-N	124.91	Pred	-43.2	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	225.077	225.503	247.777	272.021	297.375	323.424	349.901	377.728	410.586	443.399	476.125	508.745	541.25	573.626
CSC(C#C)C	3868	100.179	C5H8S	but-3-yn-2-yl(methyl)sulfane	14	6	InChI=1S/C5H8S/c1-4-5(2)6-3/h1,5H,2-3H3	InChIKey=XYWDDMKNNFGLDD-UHFFFAOYSA-N	110.84	Pred	-54.81	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	214.895	215.319	237.682	261.933	287.253	313.235	339.624	367.351	400.094	432.79	465.389	497.89	530.262	562.499
CSC=CC=C	3869	100.179	C5H8S	buta-1,3-dien-1-yl(methyl)sulfane	14	6	InChI=1S/C5H8S/c1-3-4-5-6-2/h3-5H,1H2,2H3	InChIKey=FEENQOXXWHCDCN-UHFFFAOYSA-N	122.19	Pred	-70.9	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	157.14	157.583	180.773	205.995	232.374	259.48	287.043	315.975	349.942	383.88	417.732	451.484	485.124	518.636
CSC(C=C)=C	3870	100.179	C5H8S	buta-1,3-dien-2-yl(methyl)sulfane	14	6	InChI=1S/C5H8S/c1-4-5(2)6-3/h4H,1-2H2,3H3	InChIKey=MHCTWEGHIQDHLS-UHFFFAOYSA-N	106.8	Pred	-80.72	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	152.982	153.413	175.946	200.402	225.952	252.178	278.829	306.821	339.836	372.801	405.68	438.446	471.092	503.603
CSCC=C=C	3871	100.179	C5H8S	buta-2,3-dien-1-yl(methyl)sulfane	14	6	InChI=1S/C5H8S/c1-3-4-5-6-2/h4H,1,5H2,2H3	InChIKey=QBPPSVLQNFEIKL-UHFFFAOYSA-N	116.87	Pred	-66.66	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	175.718	176.144	198.375	222.546	247.808	273.753	300.116	327.822	360.547	393.232	425.819	458.301	490.653	522.881
CSC1=CCC1	3872	100.179	C5H8S	cyclobut-1-en-1-yl(methyl)sulfane	14	6	InChI=1S/C5H8S/c1-6-5-3-2-4-5/h3H,2,4H2,1H3	InChIKey=XYPDJOSMABXJLU-UHFFFAOYSA-N	130.56	Pred	-49.07	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	184.831	185.289	209.52	235.885	263.449	291.747	320.502	350.617	385.765	420.869	455.889	490.797	525.59	560.248
CSC1CC=C1	3873	100.179	C5H8S	cyclobut-2-en-1-yl(methyl)sulfane	14	6	InChI=1S/C5H8S/c1-6-5-3-2-4-5/h2-3,5H,4H2,1H3	InChIKey=WVMCDVZNMXYAOL-UHFFFAOYSA-N	125.88	Pred	-58.82	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	205.731	206.193	230.414	256.743	284.257	312.491	341.16	371.185	406.238	441.238	476.153	510.948	545.63	580.172
SCC1CC=C1	3874	100.179	C5H8S	cyclobut-2-en-1-ylmethanethiol	14	6	InChI=1S/C5H8S/c6-4-5-2-1-3-5/h1-2,5-6H,3-4H2	InChIKey=BPODZWJBOFHILK-UHFFFAOYSA-N	139.53	Pred	-53.8	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	202.468	202.95	228.338	255.894	284.665	314.182	344.156	375.491	411.854	448.181	484.416	520.543	556.543	592.426
SC1CCC=C1	3875	100.179	C5H8S	cyclopent-2-ene-1-thiol	14	6	InChI=1S/C5H8S/c6-5-3-1-2-4-5/h1,3,5-6H,2,4H2	InChIKey=XWUQMBSFEKQGDA-UHFFFAOYSA-N	141.59	Pred	-54.96	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	117.127	117.621	143.654	171.964	201.569	231.977	262.882	295.172	332.52	369.843	407.089	444.239	481.272	518.182
SC(C1)C(C=C1)	3876	100.179	C5H8S	cyclopent-3-ene-1-thiol	14	6	InChI=1S/C5H8S/c6-5-3-1-2-4-5/h1-2,5-6H,3-4H2	InChIKey=MHIJWNWEFRCKIK-UHFFFAOYSA-N	141.59	Pred	-54.96	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	120.119	120.615	146.533	174.728	204.211	234.494	265.275	297.446	334.669	371.861	408.984	446.004	482.912	519.691
S=C1CCCC1	3877	100.179	C5H8S	cyclopentanethione	14	6	InChI=1S/C5H8S/c6-5-3-1-2-4-5/h1-4H2	InChIKey=WCOOTBDRCHTKSY-UHFFFAOYSA-N	204.78	Pred	-11.87	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	118.821	119.336	146.242	175.59	206.345	237.971	270.137	303.734	342.408	381.071	419.67	458.183	496.591	534.871
C=CSC1CC1	3878	100.179	C5H8S	cyclopropyl(vinyl)sulfane	14	6	InChI=1S/C5H8S/c1-2-6-5-3-4-5/h2,5H,1,3-4H2	InChIKey=GUFKKPNIJNWBEX-UHFFFAOYSA-N	118.98	Pred	-60.33	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	186.04	186.483	209.735	235.11	261.683	289	316.769	345.908	380.085	414.221	448.281	482.228	516.066	549.773
CC#CSCC	3879	100.179	C5H8S	ethyl(prop-1-yn-1-yl)sulfane	14	6	InChI=1S/C5H8S/c1-3-5-6-4-2/h4H2,1-2H3	InChIKey=HYQQDBGCQLTFKD-UHFFFAOYSA-N	133.45	Pred	-11.14	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	183.744	184.152	205.541	228.877	253.329	278.485	304.088	331.045	363.039	395	426.879	458.653	490.312	521.846
CCSCC#C	3880	100.179	C5H8S	ethyl(prop-2-yn-1-yl)sulfane	14	6	InChI=1S/C5H8S/c1-3-5-6-4-2/h1H,4-5H2,2H3	InChIKey=HGRTUSIZMXOMCD-UHFFFAOYSA-N	124.91	Pred	-43.2	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	213.245	213.623	233.537	255.434	278.443	302.159	326.308	351.813	382.349	412.845	443.254	473.56	503.754	533.819
CCSC=C=C	3881	100.179	C5H8S	ethyl(propa-1,2-dien-1-yl)sulfane	14	6	InChI=1S/C5H8S/c1-3-5-6-4-2/h5H,1,4H2,2H3	InChIKey=CKHZXZNQASCINF-UHFFFAOYSA-N	116.87	Pred	-66.66	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	167.401	167.806	188.862	211.879	236.009	260.834	286.087	312.696	344.335	375.931	407.441	438.844	470.128	501.286
SC(C#C)CC	3882	100.179	C5H8S	pent-1-yne-3-thiol	14	6	InChI=1S/C5H8S/c1-3-5(6)4-2/h1,5-6H,4H2,2H3	InChIKey=IKKHEZBKQKNMMN-UHFFFAOYSA-N	124.84	Pred	-49.69	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	207.642	208.081	231.106	256.083	282.165	308.942	336.147	364.697	398.281	431.818	465.267	498.617	531.837	564.935
SCCCC#C	3883	100.179	C5H8S	pent-4-yne-1-thiol	14	6	InChI=1S/C5H8S/c1-2-3-4-5-6/h1,6H,3-5H2	InChIKey=ZKNNFPMQXFHRCN-UHFFFAOYSA-N	138.58	Pred	-38.18	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	218.117	218.564	241.926	267.345	293.932	321.25	349.02	378.152	412.328	446.472	480.531	514.49	548.334	582.055
SC(CC#C)C	3884	100.179	C5H8S	pent-4-yne-2-thiol	14	6	InChI=1S/C5H8S/c1-3-4-5(2)6/h1,5-6H,4H2,2H3	InChIKey=HFMYMIOIAQQMKX-UHFFFAOYSA-N	124.84	Pred	-49.69	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	207.796	208.241	231.584	256.875	283.27	310.351	337.858	366.706	400.581	434.413	468.149	501.783	535.3	568.678
SC(C=C)C=C	3885	100.179	C5H8S	penta-1,4-diene-3-thiol	14	6	InChI=1S/C5H8S/c1-3-5(6)4-2/h3-6H,1-2H2	InChIKey=IRPCPLKDNVXXHW-UHFFFAOYSA-N	113.18	Pred	-78.34	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	160.639	161.094	184.784	210.469	237.287	264.819	292.79	322.122	356.485	390.808	425.048	459.177	493.19	527.081
C=CSC=CC	3886	100.179	C5H8S	prop-1-en-1-yl(vinyl)sulfane	14	6	InChI=1S/C5H8S/c1-3-5-6-4-2/h3-5H,2H2,1H3	InChIKey=XEUVKCJHIIMXRA-UHFFFAOYSA-N	122.19	Pred	-70.9	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	148.048	148.473	170.746	195.011	220.42	246.55	273.124	301.063	334.042	366.98	399.845	432.6	465.242	497.755
C=CSC(C)=C	3887	100.179	C5H8S	prop-1-en-2-yl(vinyl)sulfane	14	6	InChI=1S/C5H8S/c1-4-6-5(2)3/h4H,1-2H2,3H3	InChIKey=YBZRXWFVKKTHMN-UHFFFAOYSA-N	106.8	Pred	-80.72	Pred	N		5	8	0	0	0	0	0	0	0	0	0	0	1	0	0	144.426	144.833	166.166	189.429	213.791	238.84	264.312	291.133	322.986	354.789	386.507	418.115	449.606	480.968
C[Si]1(O)CC=C1	3888	100.192	C4H8OSi	1-methyl-1,2-dihydrosilet-1-ol	14	6	InChI=1S/C4H8OSi/c1-6(5)3-2-4-6/h2-3,5H,4H2,1H3	InChIKey=JAQHTAXXLILKAI-UHFFFAOYSA-N	116.28	Pred	-5.74	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	0	0	1	-186.484	-185.847	-153.213	-119.475	-85.102	-50.382	-15.487	19.467	54.399	89.268	124.037	158.693	193.217	227.619
C=C[Si]1(O)CC1	3889	100.192	C4H8OSi	1-vinylsiliran-1-ol	14	6	InChI=1S/C4H8OSi/c1-2-6(5)3-4-6/h2,5H,1,3-4H2	InChIKey=ZMEMQFGKCZSOJX-UHFFFAOYSA-N	109.27	Pred	-7.29	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	0	0	1	-187.589	-186.987	-156.133	-124.16	-91.543	-58.56	-25.392	7.847	41.079	74.25	107.327	140.299	173.146	205.859
C[Si](C#C)(O)C	3890	100.192	C4H8OSi	ethynyldimethylsilanol	14	6	InChI=1S/C4H8OSi/c1-4-6(2,3)5/h1,5H,2-3H3	InChIKey=XEGFFGQZIIDFRL-UHFFFAOYSA-N	124.25	Pred	-31.89	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	0	0	1	-168.103	-167.571	-140.187	-111.983	-83.318	-54.404	-25.377	3.673	32.684	61.608	90.423	119.114	147.679	176.108
C[Si]1(CCC1)C	3891	100.236	C5H12Si	1,1-dimethylsiletane	18	6	InChI=1S/C5H12Si/c1-6(2)4-3-5-6/h3-5H2,1-2H3	InChIKey=YQQFFTNDQFUNHB-UHFFFAOYSA-N	42.2	Pred	-52.52	Pred	N		5	12	0	0	0	0	0	0	0	0	0	0	0	0	1	-11.631	-10.761	34.031	80.761	128.63	177.16	226.028	275.056	324.089	373.049	421.872	470.526	519.005	567.279
C[Si]1(CC)CC1	3892	100.236	C5H12Si	1-ethyl-1-methylsilirane	18	6	InChI=1S/C5H12Si/c1-3-6(2)4-5-6/h3-5H2,1-2H3	InChIKey=DSQMYIGDGXYQQY-UHFFFAOYSA-N	39.8	Pred	-51.46	Pred	N		5	12	0	0	0	0	0	0	0	0	0	0	0	0	1	-34.765	-33.876	11.726	59.23	107.86	157.145	206.774	256.56	306.354	356.079	405.67	455.091	504.334	553.378
C[Si](C)(C=C)C	3893	100.236	C5H12Si	trimethyl(vinyl)silane	18	6	InChI=1S/C5H12Si/c1-5-6(2,3)4/h5H,1H2,2-4H3	InChIKey=GCSJLQSCSDMKTP-UHFFFAOYSA-N	55	Exp	-104.61	Pred	N		5	12	0	0	0	0	0	0	0	0	0	0	0	0	1	-63.112	-62.262	-18.516	26.857	73.19	120.089	167.264	214.553	261.827	309.003	356.037	402.886	449.552	496.012
PC(Cl)F	3895	100.457	CH3ClFP	(chlorofluoromethyl)phosphane	7	4	InChI=1S/CH3ClFP/c2-1(3)4/h1H,4H2	InChIKey=VRKAUCYCUPAARF-UHFFFAOYSA-N	50.17	Pred	-104.81	Pred	N		1	3	0	0	0	1	1	0	0	0	0	1	0	0	0	-197.413	-197.109	-181.274	-164.762	-147.862	-130.737	-113.5	-96.201	-78.887	-61.589	-43.242	-20.798	1.825	24.207
C(C(Cl)(F)F)	3896	100.493	C2H3ClF2	1-chloro-1,1-difluoroethane	8	5	InChI=1S/C2H3ClF2/c1-2(3,4)5/h1H3	InChIKey=BHNZEZWIUMJCGF-UHFFFAOYSA-N	-9.1	Exp	-130.8	Exp	N		2	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-466.007	-465.583	-443.842	-421.593	-399.059	-376.36	-353.594	-330.811	-308.049	-285.325	-262.669	-240.074	-217.554	-195.107
C(F)(C(Cl)F)	3897	100.493	C2H3ClF2	1-chloro-1,2-difluoroethane	8	5	InChI=1S/C2H3ClF2/c3-2(5)1-4/h2H,1H2	InChIKey=UOVSDUIHNGNMBZ-UHFFFAOYSA-N	12.16	Pred	-125.66	Pred	N		2	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-438.335	-437.936	-417.507	-396.438	-374.987	-353.32	-331.547	-309.726	-287.912	-266.127	-244.394	-222.721	-201.113	-179.576
C(Cl)(C(F)F)	3898	100.493	C2H3ClF2	2-chloro-1,1-difluoroethane	8	5	InChI=1S/C2H3ClF2/c3-1-2(4)5/h2H,1H2	InChIKey=ATEBGNALLCMSGS-UHFFFAOYSA-N	26.84	Pred	-121.38	Pred	N		2	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-438.335	-437.934	-417.5	-396.417	-374.958	-353.287	-331.514	-309.695	-287.883	-266.098	-244.376	-222.705	-201.11	-179.578
ClC#CC1=CO1	3899	100.501	C4HClO	2-(chloroethynyl)oxirene	7	6	InChI=1S/C4HClO/c5-2-1-4-3-6-4/h3H	InChIKey=TVCJTIZWLPIKIC-UHFFFAOYSA-N	119.86	Pred	8.03	Pred	N		4	1	0	0	0	1	0	0	0	0	1	0	0	0	0	398.143	398.093	395.497	392.751	389.937	387.108	384.298	381.508	378.757	376.035	373.343	370.678	368.039	365.429
ClC(O1)=C1C#C	3900	100.501	C4HClO	2-chloro-3-ethynyloxirene	7	6	InChI=1S/C4HClO/c1-2-3-4(5)6-3/h1H	InChIKey=SHTBIOAIUXVIMI-UHFFFAOYSA-N	109.08	Pred	-18.43	Pred	N		4	1	0	0	0	1	0	0	0	0	1	0	0	0	0	400.915	400.867	398.166	395.307	392.377	389.432	386.494	383.578	380.694	377.845	375.021	372.222	369.449	366.708
SC(Cl)(F)	3901	100.535	CH2ClFS	chlorofluoromethanethiol	6	4	InChI=1S/CH2ClFS/c2-1(3)4/h1,4H	InChIKey=IVZWXWXJYMAWTL-UHFFFAOYSA-N	73.88	Pred	-95.34	Pred	N		1	2	0	0	0	1	1	0	0	0	0	0	1	0	0	-199.457	-199.296	-190.91	-181.459	-171.476	-161.171	-150.669	-138.95	-122.262	-105.628	-89.067	-72.565	-56.12	-39.742
ClC#CC1CC1	3902	100.545	C5H5Cl	(chloroethynyl)cyclopropane	11	6	InChI=1S/C5H5Cl/c6-4-3-5-1-2-5/h5H,1-2H2	InChIKey=NFGNAQJFHZJLPZ-UHFFFAOYSA-N	105.61	Pred	-12.54	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	306.632	306.911	321.464	336.809	352.664	368.858	385.264	401.803	418.415	435.065	451.713	468.346	484.955	501.527
ClC(C1=CC1)=C	3903	100.545	C5H5Cl	1-(1-chlorovinyl)cycloprop-1-ene	11	6	InChI=1S/C5H5Cl/c1-4(6)5-2-3-5/h2H,1,3H2	InChIKey=XHRVBRWSLDDWDK-UHFFFAOYSA-N	87.82	Pred	-69.89	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	289.693	289.962	303.909	318.562	333.668	349.071	364.657	380.35	396.098	411.87	427.626	443.358	459.057	474.71
ClC=CC1=CC1	3904	100.545	C5H5Cl	1-(2-chlorovinyl)cycloprop-1-ene	11	6	InChI=1S/C5H5Cl/c6-4-3-5-1-2-5/h1,3-4H,2H2	InChIKey=OPEZSBPWVWNNAP-UHFFFAOYSA-N	103.68	Pred	-59.94	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	298.855	299.13	313.495	328.617	344.219	360.144	376.273	392.514	408.822	425.156	441.482	457.785	474.054	490.289
ClC1(C#C)CC1	3905	100.545	C5H5Cl	1-chloro-1-ethynylcyclopropane	11	6	InChI=1S/C5H5Cl/c1-2-5(6)3-4-5/h1H,3-4H2	InChIKey=PSYKWBMKGMCBTL-UHFFFAOYSA-N	85.97	Pred	-35.89	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	283.422	283.714	298.725	314.452	330.627	347.094	363.738	380.495	397.303	414.129	430.944	447.74	464.498	481.219
ClC1CC1C#C	3906	100.545	C5H5Cl	1-chloro-2-ethynylcyclopropane	11	6	InChI=1S/C5H5Cl/c1-2-4-3-5(4)6/h1,4-5H,3H2	InChIKey=LDKOIWCNQHXIKE-UHFFFAOYSA-N	104.89	Pred	-44.44	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	288.813	289.099	304.068	319.783	335.977	352.473	369.155	385.954	402.813	419.693	436.565	453.412	470.232	487.008
ClC=C(C#C)C	3907	100.545	C5H5Cl	1-chloro-2-methylbut-1-en-3-yne	11	6	InChI=1S/C5H5Cl/c1-3-5(2)4-6/h1,4H,2H3	InChIKey=YLTZTECXOREYLB-UHFFFAOYSA-N	93.39	Pred	-64.17	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	239.162	239.422	252.827	266.878	281.349	296.107	311.045	326.096	341.207	356.342	371.466	386.572	401.649	416.68
ClC(C1)=C1C=C	3908	100.545	C5H5Cl	1-chloro-2-vinylcycloprop-1-ene	11	6	InChI=1S/C5H5Cl/c1-2-4-3-5(4)6/h2H,1,3H2	InChIKey=ZDQBPOCIXMZANN-UHFFFAOYSA-N	92.38	Pred	-55.31	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	314.531	314.802	328.836	343.6	358.843	374.407	390.175	406.065	422.029	438.008	453.993	469.953	485.882	501.779
C=C1CC(Cl)=C1	3909	100.545	C5H5Cl	1-chloro-3-methylenecyclobut-1-ene	11	6	InChI=1S/C5H5Cl/c1-4-2-5(6)3-4/h2H,1,3H2	InChIKey=WINYLVIMIKOMHA-UHFFFAOYSA-N	92.46	Pred	-55.59	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	247.814	248.114	263.588	279.871	296.673	313.805	331.141	348.604	366.129	383.681	401.226	418.745	436.235	453.69
ClC1=CC1C=C	3910	100.545	C5H5Cl	1-chloro-3-vinylcycloprop-1-ene	11	6	InChI=1S/C5H5Cl/c1-2-4-3-5(4)6/h2-4H,1H2	InChIKey=KFJJXMZTICVUCY-UHFFFAOYSA-N	87.41	Pred	-65.15	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	325.719	325.969	339.096	352.948	367.265	381.894	396.713	411.649	426.641	441.663	456.666	471.653	486.611	501.519
C=C1CC=C1Cl	3911	100.545	C5H5Cl	1-chloro-4-methylenecyclobut-1-ene	11	6	InChI=1S/C5H5Cl/c1-4-2-3-5(4)6/h3H,1-2H2	InChIKey=GXMSZJPEKRRRNH-UHFFFAOYSA-N	92.46	Pred	-55.59	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	247.112	247.415	262.989	279.382	296.286	313.525	330.972	348.536	366.17	383.823	401.471	419.098	436.69	454.242
ClC12C=C1CC2	3912	100.545	C5H5Cl	1-chlorobicyclo[2.1.0]pent-4-ene	11	6	InChI=1S/C5H5Cl/c6-5-2-1-4(5)3-5/h3H,1-2H2	InChIKey=ATUPKHSCBSJZRL-UHFFFAOYSA-N	87.51	Pred	-39.44	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	338.489	338.793	354.576	371.232	388.423	405.956	423.683	441.525	459.423	477.34	495.231	513.102	530.925	548.702
ClC1=CC=CC1	3913	100.545	C5H5Cl	1-chlorocyclopenta-1,3-diene	11	6	InChI=1S/C5H5Cl/c6-5-3-1-2-4-5/h1-3H,4H2	InChIKey=XSGLORNRAPZQHY-UHFFFAOYSA-N	103.83	Pred	-60.49	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	142.897	143.211	159.623	176.999	194.988	213.377	232.01	250.789	269.659	288.568	307.473	326.369	345.232	364.067
CC#CC=CCl	3914	100.545	C5H5Cl	1-chloropent-1-en-3-yne	11	6	InChI=1S/C5H5Cl/c1-2-3-4-5-6/h4-5H,1H3	InChIKey=QFKNVILLFUFTEC-UHFFFAOYSA-N	108.88	Pred	-23.1	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	230.653	230.903	243.761	257.266	271.208	285.455	299.902	314.468	329.104	343.769	358.433	373.083	387.697	402.284
ClC=CCC#C	3915	100.545	C5H5Cl	1-chloropent-1-en-4-yne	11	6	InChI=1S/C5H5Cl/c1-2-3-4-5-6/h1,4-5H,3H2	InChIKey=RUXYWYRLFJIDEN-UHFFFAOYSA-N	99.98	Pred	-55.26	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	257.656	257.924	271.678	286.135	301.057	316.293	331.727	347.281	362.907	378.561	394.212	409.844	425.456	441.029
CC=CC#CCl	3916	100.545	C5H5Cl	1-chloropent-3-en-1-yne	11	6	InChI=1S/C5H5Cl/c1-2-3-4-5-6/h2-3H,1H3	InChIKey=MLWCKIBMAYNROJ-UHFFFAOYSA-N	108.88	Pred	-23.1	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	261.732	261.982	274.922	288.539	302.622	317.027	331.644	346.39	361.222	376.085	390.951	405.808	420.637	435.43
ClC1=CC12CC2	3917	100.545	C5H5Cl	1-chlorospiro[2.2]pent-1-ene	11	6	InChI=1S/C5H5Cl/c6-4-3-5(4)1-2-5/h3H,1-2H2	InChIKey=YYLZRGWKXMYBSI-UHFFFAOYSA-N	85.33	Pred	-40.07	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	363.767	364.064	379.376	395.494	412.106	429.041	446.169	463.417	480.719	498.049	515.362	532.659	549.916	567.129
C=C(C#C)CCl	3918	100.545	C5H5Cl	2-(chloromethyl)but-1-en-3-yne	11	6	InChI=1S/C5H5Cl/c1-3-5(2)4-6/h1H,2,4H2	InChIKey=YXMTUONRQORULM-UHFFFAOYSA-N	112.42	Pred	-56.95	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	245.789	246.032	258.643	271.924	285.638	299.648	313.843	328.144	342.509	356.899	371.282	385.64	399.972	414.264
ClC1CC2=C1C2	3919	100.545	C5H5Cl	2-chlorobicyclo[2.1.0]pent-1(4)-ene	11	6	InChI=1S/C5H5Cl/c6-5-2-3-1-4(3)5/h5H,1-2H2	InChIKey=ASTRFVIDBRKDEJ-UHFFFAOYSA-N	111.22	Pred	-38.21	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	565.826	566.119	581.485	597.694	614.424	631.481	648.729	666.095	683.513	700.945	718.361	735.744	753.092	770.389
ClC1CC2=CC21	3920	100.545	C5H5Cl	2-chlorobicyclo[2.1.0]pent-4-ene	11	6	InChI=1S/C5H5Cl/c6-5-2-3-1-4(3)5/h1,4-5H,2H2	InChIKey=VWJQJEMAFARFRO-UHFFFAOYSA-N	106.38	Pred	-48	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	347.023	347.333	363.394	380.33	397.794	415.593	433.585	451.694	469.848	488.018	506.169	524.291	542.376	560.41
ClC1=CCC=C1	3921	100.545	C5H5Cl	2-chlorocyclopenta-1,3-diene	11	6	InChI=1S/C5H5Cl/c6-5-3-1-2-4-5/h1,3-4H,2H2	InChIKey=LJEOEPPSGGLCKY-UHFFFAOYSA-N	103.83	Pred	-60.49	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	144.037	144.351	160.755	178.122	196.093	214.459	233.066	251.82	270.657	289.53	308.411	327.273	346.106	364.9
CC#CC(Cl)=C	3922	100.545	C5H5Cl	2-chloropent-1-en-3-yne	11	6	InChI=1S/C5H5Cl/c1-3-4-5(2)6/h2H2,1H3	InChIKey=NWIXYWJNRRKIAB-UHFFFAOYSA-N	93.16	Pred	-33.01	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	222.762	223.014	235.908	249.401	263.297	277.467	291.815	306.277	320.797	335.341	349.875	364.389	378.876	393.326
ClC(CC#C)=C	3923	100.545	C5H5Cl	2-chloropent-1-en-4-yne	11	6	InChI=1S/C5H5Cl/c1-3-4-5(2)6/h1H,2,4H2	InChIKey=KAOLEPUYRSEOPO-UHFFFAOYSA-N	84.03	Pred	-65.24	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	246.062	246.321	259.748	273.841	288.358	303.17	318.162	333.261	348.425	363.613	378.79	393.952	409.083	424.169
ClC(C1C=C1)=C	3924	100.545	C5H5Cl	3-(1-chlorovinyl)cycloprop-1-ene	11	6	InChI=1S/C5H5Cl/c1-4(6)5-2-3-5/h2-3,5H,1H2	InChIKey=MHYHYEUYEZQYFT-UHFFFAOYSA-N	82.81	Pred	-79.73	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	294.271	294.532	308.066	322.302	336.977	351.934	367.067	382.295	397.577	412.872	428.149	443.401	458.613	473.779
ClC=CC1C=C1	3925	100.545	C5H5Cl	3-(2-chlorovinyl)cycloprop-1-ene	11	6	InChI=1S/C5H5Cl/c6-4-3-5-1-2-5/h1-5H	InChIKey=IWZVKOVREAGHKZ-UHFFFAOYSA-N	98.79	Pred	-69.75	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	308.746	309.023	323.305	338.316	353.791	369.568	385.529	401.602	417.728	433.877	450.005	466.117	482.193	498.22
ClC=C1CC=C1	3926	100.545	C5H5Cl	3-(chloromethylene)cyclobut-1-ene	11	6	InChI=1S/C5H5Cl/c6-4-5-2-1-3-5/h1-2,4H,3H2	InChIKey=YWJLXZJVOUJBEX-UHFFFAOYSA-N	103.76	Pred	-60.21	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	243.646	243.943	259.356	275.624	292.428	309.574	326.936	344.42	361.976	379.559	397.132	414.685	432.209	449.69
C=CC1=CC1Cl	3927	100.545	C5H5Cl	3-chloro-1-vinylcycloprop-1-ene	11	6	InChI=1S/C5H5Cl/c1-2-4-3-5(4)6/h2-3,5H,1H2	InChIKey=HLYWOYUEZSNUCL-UHFFFAOYSA-N	102.73	Pred	-60.67	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	294.632	294.913	309.424	324.666	340.378	356.401	372.605	388.927	405.304	421.707	438.093	454.461	470.798	487.084
ClC1(C=C)C=C1	3928	100.545	C5H5Cl	3-chloro-3-vinylcycloprop-1-ene	11	6	InChI=1S/C5H5Cl/c1-2-5(6)3-4-5/h2-4H,1H2	InChIKey=FJIQDNNXYPSBMA-UHFFFAOYSA-N	78.7	Pred	-62	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	299.715	299.992	314.324	329.329	344.754	360.459	376.335	392.307	408.329	424.363	440.377	456.365	472.317	488.22
C=C1C(Cl)C=C1	3929	100.545	C5H5Cl	3-chloro-4-methylenecyclobut-1-ene	11	6	InChI=1S/C5H5Cl/c1-4-2-3-5(4)6/h2-3,5H,1H2	InChIKey=FDFPDASAVBJUDT-UHFFFAOYSA-N	102.81	Pred	-60.95	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	245.124	245.419	260.858	277.098	293.833	310.886	328.132	345.496	362.919	380.359	397.788	415.197	432.566	449.894
ClC1C2=CC2C1	3930	100.545	C5H5Cl	3-chlorobicyclo[2.1.0]pent-4-ene	11	6	InChI=1S/C5H5Cl/c6-5-2-3-1-4(3)5/h1,3,5H,2H2	InChIKey=MXMLRYXMNBSNAR-UHFFFAOYSA-N	106.38	Pred	-48	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	456.242	456.552	472.621	489.498	506.86	524.529	542.374	560.314	578.303	596.302	614.277	632.223	650.12	667.97
ClC(C#C)C=C	3931	100.545	C5H5Cl	3-chloropent-1-en-4-yne	11	6	InChI=1S/C5H5Cl/c1-3-5(6)4-2/h1,4-5H,2H2	InChIKey=GFRCGIQOGYQXIM-UHFFFAOYSA-N	91.45	Pred	-63.59	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	256.878	257.14	270.811	285.147	299.919	314.982	330.233	345.598	361.025	376.476	391.924	407.353	422.754	438.112
CC=C(C#C)Cl	3932	100.545	C5H5Cl	3-chloropent-3-en-1-yne	11	6	InChI=1S/C5H5Cl/c1-3-5(6)4-2/h1,4H,2H3	InChIKey=RDVRQKXBLKBUAE-UHFFFAOYSA-N	93.39	Pred	-64.17	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	233.551	233.799	246.755	260.332	274.324	288.599	303.061	317.627	332.257	346.911	361.555	376.189	390.779	405.332
C=C(C#CCl)C	3933	100.545	C5H5Cl	4-chloro-2-methylbut-1-en-3-yne	11	6	InChI=1S/C5H5Cl/c1-5(2)3-4-6/h1H2,2H3	InChIKey=NXHYGCKJRMCPLK-UHFFFAOYSA-N	93.16	Pred	-33.01	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	263.336	263.579	276.297	289.651	303.431	317.512	331.779	346.171	360.628	375.112	389.593	404.058	418.493	432.895
ClC(C)=CC#C	3934	100.545	C5H5Cl	4-chloropent-3-en-1-yne	11	6	InChI=1S/C5H5Cl/c1-3-4-5(2)6/h1,4H,2H3	InChIKey=RVQRSXBCMLIKCQ-UHFFFAOYSA-N	93.39	Pred	-64.17	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	230.897	231.162	244.847	259.172	273.919	288.956	304.174	319.506	334.903	350.322	365.726	381.118	396.481	411.798
ClC1C2(C1)C=C2	3935	100.545	C5H5Cl	4-chlorospiro[2.2]pent-1-ene	11	6	InChI=1S/C5H5Cl/c6-4-3-5(4)1-2-5/h1-2,4H,3H2	InChIKey=AJCZRUKSRZVKJD-UHFFFAOYSA-N	95.79	Pred	-45.4	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	347.246	347.542	362.907	379.046	395.655	412.56	429.645	446.827	464.063	481.309	498.532	515.736	532.897	550.006
ClC1C2=C1CC2	3936	100.545	C5H5Cl	5-chlorobicyclo[2.1.0]pent-1(4)-ene	11	6	InChI=1S/C5H5Cl/c6-5-3-1-2-4(3)5/h5H,1-2H2	InChIKey=OUUVHWPCPSXOPK-UHFFFAOYSA-N	111.22	Pred	-38.21	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	555.082	555.383	570.967	587.384	604.311	621.562	638.997	656.541	674.133	691.742	709.324	726.877	744.391	761.858
ClC1=C2CCC12	3937	100.545	C5H5Cl	5-chlorobicyclo[2.1.0]pent-4-ene	11	6	InChI=1S/C5H5Cl/c6-5-3-1-2-4(3)5/h3H,1-2H2	InChIKey=USGBKWJZCMIXKX-UHFFFAOYSA-N	96.1	Pred	-42.62	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	344.429	344.732	360.485	377.105	394.252	411.733	429.413	447.201	465.039	482.898	500.734	518.537	536.307	554.026
ClC1C=CC=C1	3938	100.545	C5H5Cl	5-chlorocyclopenta-1,3-diene	11	6	InChI=1S/C5H5Cl/c6-5-3-1-2-4-5/h1-5H	InChIKey=GWHRPSOIZQENQQ-UHFFFAOYSA-N	114	Pred	-65.9	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	151.151	151.462	167.695	184.891	202.686	220.874	239.3	257.875	276.528	295.219	313.904	332.581	351.231	369.835
ClCC#CC=C	3939	100.545	C5H5Cl	5-chloropent-1-en-3-yne	11	6	InChI=1S/C5H5Cl/c1-2-3-4-5-6/h2H,1,5H2	InChIKey=XWYUWITVEYUAOO-UHFFFAOYSA-N	127.45	Pred	-16.02	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	245.08	245.341	258.924	273.199	287.938	302.999	318.256	333.64	349.102	364.595	380.085	395.563	411.012	426.424
C=CCC#CCl	3940	100.545	C5H5Cl	5-chloropent-1-en-4-yne	11	6	InChI=1S/C5H5Cl/c1-2-3-4-5-6/h2H,1,3H2	InChIKey=LZIHURFNHCXXNI-UHFFFAOYSA-N	99.75	Pred	-24.1	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	281.677	281.931	295.144	309.062	323.457	338.169	353.097	368.154	383.29	398.459	413.63	428.796	443.932	459.034
ClCC=CC#C	3941	100.545	C5H5Cl	5-chloropent-3-en-1-yne	11	6	InChI=1S/C5H5Cl/c1-2-3-4-5-6/h1,3-4H,5H2	InChIKey=VOZKLWSSYZOVHV-UHFFFAOYSA-N	127.67	Pred	-47.18	Pred	N		5	5	0	0	0	1	0	0	0	0	0	0	0	0	0	247.19	247.449	261.019	275.302	290.048	305.117	320.382	335.77	351.236	366.729	382.217	397.695	413.143	428.554
OC(Cl)Cl	3944	100.926	CH2Cl2O	dichloromethanol	6	4	InChI=1S/CH2Cl2O/c2-1(3)4/h1,4H	InChIKey=GJYVZUKSNFSLCL-UHFFFAOYSA-N	121.82	Pred	-54.5	Pred	N		1	2	0	0	0	2	0	0	0	0	1	0	0	0	0	-255.734	-255.41	-238.898	-222.124	-205.237	-188.306	-171.382	-154.494	-137.649	-120.866	-104.145	-87.493	-70.905	-54.384
NOC(F)(F)F	3945	101.028	CH2F3NO	O-(trifluoromethyl)hydroxylamine	8	6	InChI=1S/CH2F3NO/c2-1(3,4)6-5/h5H2	InChIKey=OTTPWWFPWBCJBS-UHFFFAOYSA-N	19.17	Pred	-82.46	Pred	N		1	2	0	0	0	0	3	0	0	1	1	0	0	0	0	-665.412	-664.773	-632.625	-600.041	-567.253	-534.396	-501.552	-468.771	-436.085	-403.501	-371.038	-338.695	-306.475	-274.373
N\1=C\C=C/OS/1	3946	101.123	C3H3NOS	1,2,3-oxathiazine	9	6	InChI=1S/C3H3NOS/c1-2-4-6-5-3-1/h1-3H	InChIKey=AZHVQJLDOFKHPZ-UHFFFAOYSA-N	157.36	Pred	8.67	Pred	N		3	3	0	0	0	0	0	0	0	1	1	0	1	0	0	95.05	95.322	109.571	125.227	141.622	158.456	175.573	193.955	217.333	240.663	263.931	287.137	310.269	333.328
S=C=NC(C)=O	3947	101.123	C3H3NOS	acetyl isothiocyanate	9	6	InChI=1S/C3H3NOS/c1-3(5)4-2-6/h1H3	InChIKey=VITFJKNVGRZRKB-UHFFFAOYSA-N	193.19	Pred	24.84	Pred	N		3	3	0	0	0	0	0	0	0	1	1	0	1	0	0	-4.452	-4.238	6.924	19.26	32.202	45.519	59.072	73.858	93.624	113.333	132.968	152.53	172.016	191.424
OC1=NSC=C1	3948	101.123	C3H3NOS	isothiazol-3-ol	9	6	InChI=1S/C3H3NOS/c5-3-1-2-6-4-3/h1-2H,(H,4,5)	InChIKey=MGIYRDNGCNKGJU-UHFFFAOYSA-N	190.03	Pred	29.92	Pred	N		3	3	0	0	0	0	0	0	0	1	1	0	1	0	0	41.554	41.835	56.391	72.3	88.896	105.899	123.153	141.654	165.133	188.553	211.909	235.182	258.382	281.514
O=C1/C=N\SC1	3949	101.123	C3H3NOS	isothiazol-4(5H)-one	9	6	InChI=1S/C3H3NOS/c5-3-1-4-6-2-3/h1H,2H2	InChIKey=VUWCWMOCWKCZTA-UHFFFAOYSA-N	185.46	Pred	16.85	Pred	N		3	3	0	0	0	0	0	0	0	1	1	0	1	0	0	45.312	45.587	59.858	75.478	91.787	108.503	125.475	143.682	166.871	190.003	213.058	236.038	258.945	281.764
S=C\1ON/C=C/1	3950	101.123	C3H3NOS	isoxazole-5(2H)-thione	9	6	InChI=1S/C3H3NOS/c6-3-1-2-4-5-3/h1-2,4H	InChIKey=HRJTXWHFQYANII-UHFFFAOYSA-N	242.61	Pred	45.39	Pred	N		3	3	0	0	0	0	0	0	0	1	1	0	1	0	0	205.257	205.532	219.967	235.837	252.451	269.509	286.846	305.435	329.014	352.543	376.003	399.397	422.712	445.955
SC1=NC=CO1	3951	101.123	C3H3NOS	oxazole-2-thiol	9	6	InChI=1S/C3H3NOS/c6-3-4-1-2-5-3/h1-2H,(H,4,6)	InChIKey=CLEJZSNZYFJMKD-UHFFFAOYSA-N	148.83	Pred	-6.3	Pred	N		3	3	0	0	0	0	0	0	0	1	1	0	1	0	0	73.255	73.532	88.03	103.91	120.497	137.496	154.757	173.248	196.72	220.128	243.462	266.717	289.887	312.983
Sc1ncoc1	3952	101.123	C3H3NOS	oxazole-4-thiol	9	6	InChI=1S/C3H3NOS/c6-3-1-5-2-4-3/h1-2,6H	InChIKey=YSMPHGFIYKJCBK-UHFFFAOYSA-N	148.83	Pred	-6.3	Pred	N		3	3	0	0	0	0	0	0	0	1	1	0	1	0	0	58.416	58.692	73.143	88.974	105.506	122.45	139.641	158.066	181.47	204.808	228.069	251.254	274.348	297.37
OC1=NC=CS1	3953	101.123	C3H3NOS	thiazol-2-ol	9	6	InChI=1S/C3H3NOS/c5-3-4-1-2-6-3/h1-2H,(H,4,5)	InChIKey=CZWWCTHQXBMHDA-UHFFFAOYSA-N	190.03	Pred	29.92	Pred	N		3	3	0	0	0	0	0	0	0	1	1	0	1	0	0	35.04	35.32	49.911	65.845	82.455	99.472	116.743	135.244	158.728	182.154	205.504	228.78	251.981	275.104
c1c(ncs1)O	3954	101.123	C3H3NOS	thiazol-4-ol	9	6	InChI=1S/C3H3NOS/c5-3-1-6-2-4-3/h1-2,5H	InChIKey=SYXIINHHRQQNGK-UHFFFAOYSA-N	190.03	Pred	29.92	Pred	N		3	3	0	0	0	0	0	0	0	1	1	0	1	0	0	58.412	58.691	73.279	89.188	105.761	122.732	139.941	158.388	181.803	205.158	228.435	251.641	274.76	297.803
Oc1cncs1	3955	101.123	C3H3NOS	thiazol-5-ol	9	6	InChI=1S/C3H3NOS/c5-3-1-4-2-6-3/h1-2,5H	InChIKey=MLPAIIATLGUTEE-UHFFFAOYSA-N	190.03	Pred	29.92	Pred	N		3	3	0	0	0	0	0	0	0	1	1	0	1	0	0	59.314	59.594	74.069	89.855	106.309	123.155	140.252	158.58	181.886	205.131	228.297	251.393	274.409	297.346
O=S/1/C=C\N=C\1	3956	101.123	C3H3NOS	thiazole 1-oxide	9	6	InChI=1S/C3H3NOS/c5-6-2-1-4-3-6/h1-3H	InChIKey=IHDKBHLTKNUCCW-UHFFFAOYSA-N	202.43	Pred	23.33	Pred	N		3	3	0	0	0	0	0	0	0	1	1	0	1	0	0	160.559	160.835	175.097	190.682	206.941	223.593	240.483	258.612	281.712	304.755	327.718	350.599	373.412	396.141
NC1=CSN=N1	3957	101.127	C2H3N3S	1,2,3-thiadiazol-4-amine	9	6	InChI=1S/C2H3N3S/c3-2-1-6-5-4-2/h1H,3H2	InChIKey=CUWHXIJMTMMRTI-UHFFFAOYSA-N	254.14	Pred	69.07	Pred	N		2	3	0	0	0	0	0	0	0	3	0	0	1	0	0	323.026	323.44	344.796	367.48	390.8	414.472	438.324	463.353	493.296	523.121	552.816	582.389	611.824	641.134
NC1=CN=NS1	3958	101.127	C2H3N3S	1,2,3-thiadiazol-5-amine	9	6	InChI=1S/C2H3N3S/c3-2-1-4-5-6-2/h1H,3H2	InChIKey=PVGHNTXQMCYYGF-UHFFFAOYSA-N	254.14	Pred	69.07	Pred	N		2	3	0	0	0	0	0	0	0	3	0	0	1	0	0	313.539	313.952	335.157	357.676	380.833	404.34	428.033	452.904	482.695	512.364	541.911	571.328	600.621	629.788
NC1=NSC=N1	3959	101.127	C2H3N3S	1,2,4-thiadiazol-3-amine	9	6	InChI=1S/C2H3N3S/c3-2-4-1-6-5-2/h1H,(H2,3,5)	InChIKey=WGCAJRHEDWDNDN-UHFFFAOYSA-N	212.57	Pred	50.87	Pred	N		2	3	0	0	0	0	0	0	0	3	0	0	1	0	0	283.175	283.593	304.996	327.715	351.071	374.773	398.654	423.708	453.67	483.518	513.236	542.814	572.266	601.59
NC1=NC=NS1	3960	101.127	C2H3N3S	1,2,4-thiadiazol-5-amine	9	6	InChI=1S/C2H3N3S/c3-2-4-1-5-6-2/h1H,(H2,3,4,5)	InChIKey=VJHTZTZXOKVQRN-UHFFFAOYSA-N	212.57	Pred	50.87	Pred	N		2	3	0	0	0	0	0	0	0	3	0	0	1	0	0	264.447	264.862	286.164	308.818	332.128	355.793	379.657	404.696	434.655	464.497	494.209	523.791	553.25	582.576
NC1=NSN=C1	3961	101.127	C2H3N3S	1,2,5-thiadiazol-3-amine	9	6	InChI=1S/C2H3N3S/c3-2-1-4-6-5-2/h1H,(H2,3,5)	InChIKey=XIWSFHMGJRJKJR-UHFFFAOYSA-N	212.57	Pred	50.87	Pred	N		2	3	0	0	0	0	0	0	0	3	0	0	1	0	0	288.745	289.159	310.575	333.341	356.767	380.548	404.524	429.682	459.756	489.716	519.554	549.258	578.836	608.283
NC1=NN=CS1	3962	101.127	C2H3N3S	1,3,4-thiadiazol-2-amine	9	6	InChI=1S/C2H3N3S/c3-2-5-4-1-6-2/h1H,(H2,3,5)	InChIKey=QUKGLNCXGVWCJX-UHFFFAOYSA-N	254.14	Pred	191	Exp	N		2	3	0	0	0	0	0	0	0	3	0	0	1	0	0	314.558	314.971	336.21	358.742	381.891	405.372	429.031	453.853	483.581	513.188	542.658	571.995	601.203	630.28
S=C/1CN\N=N\1	3963	101.127	C2H3N3S	1,5-dihydro-4H-1,2,3-triazole-4-thione	9	6	InChI=1S/C2H3N3S/c6-2-1-3-5-4-2/h1H2,(H,3,4,6)	InChIKey=BDAOOMQRIMJBNH-UHFFFAOYSA-N	304.86	Pred	94.61	Pred	N		2	3	0	0	0	0	0	0	0	3	0	0	1	0	0	416.035	416.45	438.006	461.077	484.895	509.128	533.584	559.235	589.818	620.29	650.633	680.847	710.935	740.901
SC1=NNC=N1	3964	101.127	C2H3N3S	1H-1,2,4-triazole-3-thiol	9	6	InChI=1S/C2H3N3S/c6-2-3-1-4-5-2/h1H,(H2,3,4,5,6)	InChIKey=AFBBKYQYNPNMAT-UHFFFAOYSA-N	251.8	Pred	54.97	Pred	N		2	3	0	0	0	0	0	0	0	3	0	0	1	0	0	301.08	301.503	323.294	346.567	370.573	394.978	419.594	445.397	476.125	506.736	537.215	567.568	597.793	627.887
Sn1nccn1	3965	101.127	C2H3N3S	2H-1,2,3-triazole-2-thiol	9	6	InChI=1S/C2H3N3S/c6-5-3-1-2-4-5/h1-2,6H	InChIKey=NRENOZNSHMLGOF-UHFFFAOYSA-N	178.98	Pred	15.86	Pred	N		2	3	0	0	0	0	0	0	0	3	0	0	1	0	0	386.833	387.253	408.894	432.027	455.894	480.164	504.647	530.315	560.908	591.385	621.733	651.952	682.037	711.994
SC\1\N=C/N=N/1	3966	101.127	C2H3N3S	3H-1,2,4-triazole-3-thiol	9	6	InChI=1S/C2H3N3S/c6-2-3-1-4-5-2/h1-2,6H	InChIKey=LWTBRSFQICXXNR-UHFFFAOYSA-N	185.67	Pred	21.72	Pred	N		2	3	0	0	0	0	0	0	0	3	0	0	1	0	0	395.728	396.138	417.468	440.21	463.628	487.407	511.369	536.493	566.525	596.425	626.191	655.813	685.3	714.647
S=C1/N=N\CN1	3967	101.127	C2H3N3S	4,5-dihydro-3H-1,2,4-triazole-3-thione	9	6	InChI=1S/C2H3N3S/c6-2-3-1-4-5-2/h1H2,(H,3,6)	InChIKey=CAEQSGPURHVZNG-UHFFFAOYSA-N	305.45	Pred	96.12	Pred	N		2	3	0	0	0	0	0	0	0	3	0	0	1	0	0	386.329	386.73	407.517	429.777	452.77	476.163	499.779	524.584	554.316	583.939	613.438	642.802	672.047	701.158
S=C=NCCC	3968	101.167	C4H7NS	1-isothiocyanatopropane	13	6	InChI=1S/C4H7NS/c1-2-3-5-4-6/h2-3H2,1H3	InChIKey=KKASGUHLXWAKEZ-UHFFFAOYSA-N	153	Exp	-38.29	Pred	Y	(The Good Scents Company)	4	7	0	0	0	0	0	0	0	1	0	0	1	0	0	131.611	132.089	157.046	183.968	212.004	240.711	269.832	300.283	335.745	371.138	406.431	441.601	476.643	511.542
CCCSC#N	3969	101.167	C4H7NS	1-thiocyanatopropane	13	6	InChI=1S/C4H7NS/c1-2-3-6-4-5/h2-3H2,1H3	InChIKey=VDQRHYCVPYJPHU-UHFFFAOYSA-N	183.1	Pred	-22.84	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	1	0	0	131.171	131.66	157.066	184.38	212.745	241.751	271.147	301.848	337.55	373.175	408.695	444.085	479.347	514.461
CCSCC#N	3970	101.167	C4H7NS	2-(ethylthio)acetonitrile	13	6	InChI=1S/C4H7NS/c1-2-6-4-3-5/h2,4H2,1H3	InChIKey=VWWGZUJJFSTWTN-UHFFFAOYSA-N	183.1	Pred	-22.84	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	1	0	0	130.839	131.323	156.348	183.252	211.187	239.749	268.682	298.914	334.135	369.275	404.304	439.201	473.959	508.571
S=C=NC(C)C	3971	101.167	C4H7NS	2-isothiocyanatopropane	13	6	InChI=1S/C4H7NS/c1-4(2)5-3-6/h4H,1-2H3	InChIKey=VHBFEIBMZHEWSX-UHFFFAOYSA-N	123.76	Pred	-49.81	Pred	Y	(Irwin et al. 2012, DNP 2017)	4	7	0	0	0	0	0	0	0	1	0	0	1	0	0	122.682	123.157	148.039	174.81	202.626	231.078	259.915	290.062	325.2	360.266	395.218	430.047	464.737	499.287
CC1=NCCS1	3972	101.167	C4H7NS	2-methyl-4,5-dihydrothiazole	13	6	InChI=1S/C4H7NS/c1-4-5-2-3-6-4/h2-3H2,1H3	InChIKey=JUIQOABNSLTJSW-UHFFFAOYSA-N	145	Exp	-101	Exp	Y	(DNP 2017)	4	7	0	0	0	0	0	0	0	1	0	0	1	0	0	106.768	107.32	136.06	166.892	198.873	231.541	264.62	299.019	338.413	377.74	416.957	456.049	494.997	533.803
C=C1SCCN1	3973	101.167	C4H7NS	2-methylenethiazolidine	13	6	InChI=1S/C4H7NS/c1-4-5-2-3-6-4/h5H,1-3H2	InChIKey=LCOMNAFIWZCSND-UHFFFAOYSA-N	159.52	Pred	26.23	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	1	0	0	138.487	139.039	167.818	198.668	230.664	263.351	296.456	330.884	370.315	409.684	448.948	488.092	527.098	565.964
CC(C)SC#N	3974	101.167	C4H7NS	2-thiocyanatopropane	13	6	InChI=1S/C4H7NS/c1-4(2)6-3-5/h4H,1-2H3	InChIKey=CUABTFPYLQSPAE-UHFFFAOYSA-N	170.48	Pred	-34.02	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	1	0	0	119.311	119.791	144.643	171.318	199.005	227.3	255.96	285.912	320.855	355.715	390.462	425.082	459.554	493.885
N#CCCSC	3975	101.167	C4H7NS	3-(methylthio)propanenitrile	13	6	InChI=1S/C4H7NS/c1-6-4-2-3-5/h2,4H2,1H3	InChIKey=INDWVHABTMSBCJ-UHFFFAOYSA-N	183.1	Pred	-22.84	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	1	0	0	137.393	137.862	162.165	188.335	215.519	243.317	271.478	300.934	335.371	369.727	403.962	438.068	472.033	505.85
NC1=CCCS1	3976	101.167	C4H7NS	4,5-dihydrothiophen-2-amine	13	6	InChI=1S/C4H7NS/c5-4-2-1-3-6-4/h2H,1,3,5H2	InChIKey=MCQHSKFXMRIMJX-UHFFFAOYSA-N	166.69	Pred	17.24	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	1	0	0	115.932	116.481	144.935	175.412	207.01	239.286	271.973	305.985	345.005	383.962	422.814	461.544	500.141	538.606
SCCCC#N	3977	101.167	C4H7NS	4-mercaptobutanenitrile	13	6	InChI=1S/C4H7NS/c5-3-1-2-4-6/h6H,1-2,4H2	InChIKey=KEDMCNJBFNYBLK-UHFFFAOYSA-N	195.34	Pred	-18.24	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	1	0	0	129.637	130.139	156.296	184.392	213.551	243.358	273.547	305.043	341.534	377.955	414.255	450.433	486.475	522.365
CC1=NCSC1	3978	101.167	C4H7NS	4-methyl-2,5-dihydrothiazole	13	6	InChI=1S/C4H7NS/c1-4-2-6-3-5-4/h2-3H2,1H3	InChIKey=DTYOLYPNFSSEGO-UHFFFAOYSA-N	144.62	Pred	4.93	Pred	Y	(DNP 2017)	4	7	0	0	0	0	0	0	0	1	0	0	1	0	0	116.902	117.46	146.511	177.641	209.918	242.875	276.238	310.913	350.589	390.188	429.672	469.031	508.244	547.312
S=C(C1CC1)N	3979	101.167	C4H7NS	cyclopropanecarbothioamide	13	6	InChI=1S/C4H7NS/c5-4(6)3-1-2-3/h3H,1-2H2,(H2,5,6)	InChIKey=IIPJWNFOLPDTEQ-UHFFFAOYSA-N	169.01	Pred	13.32	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	1	0	0	186.902	187.432	214.908	244.406	275.013	306.282	337.95	370.935	408.92	446.838	484.643	522.33	559.875	597.286
S=C1NCCC1	3980	101.167	C4H7NS	pyrrolidine-2-thione	13	6	InChI=1S/C4H7NS/c6-4-2-1-3-5-4/h1-3H2,(H,5,6)	InChIKey=IMWUREPEYPRYOR-UHFFFAOYSA-N	235.37	Pred	37.21	Pred	N		4	7	0	0	0	0	0	0	0	1	0	0	1	0	0	113.482	114.04	143.183	174.573	207.223	240.641	274.518	309.752	350.016	390.234	430.356	470.364	510.245	549.99
NC(Cl)(F)(F)	3981	101.481	CH2ClF2N	chlorodifluoromethanamine	7	5	InChI=1S/CH2ClF2N/c2-1(3,4)5/h5H2	InChIKey=FAYLJMGHXDUBKS-UHFFFAOYSA-N	31.22	Pred	-75.39	Pred	N		1	2	0	0	0	1	2	0	0	1	0	0	0	0	0	-416.732	-416.245	-391.608	-366.658	-341.564	-316.427	-291.295	-266.222	-241.218	-216.294	-191.461	-166.723	-142.073	-117.519
ClC(C1=CN1)=C	3982	101.533	C4H4ClN	2-(1-chlorovinyl)-1H-azirine	10	6	InChI=1S/C4H4ClN/c1-3(5)4-2-6-4/h2,6H,1H2	InChIKey=FFXNUCTUZASAMB-UHFFFAOYSA-N	126.12	Pred	-11.82	Pred	N		4	4	0	0	0	1	0	0	0	1	0	0	0	0	0	386.955	387.281	403.91	421.102	438.629	456.354	474.183	492.058	509.942	527.803	545.622	563.386	581.093	598.737
ClC=CC1=CN1	3983	101.533	C4H4ClN	2-(2-chlorovinyl)-1H-azirine	10	6	InChI=1S/C4H4ClN/c5-2-1-4-3-6-4/h1-3,6H	InChIKey=MFZGVRVZFBEWEG-UHFFFAOYSA-N	141.02	Pred	-2.15	Pred	N		4	4	0	0	0	1	0	0	0	1	0	0	0	0	0	392.323	392.645	409.39	426.735	444.44	462.366	480.41	498.508	516.624	534.717	552.77	570.777	588.73	606.619
ClC#CC1CN1	3984	101.533	C4H4ClN	2-(chloroethynyl)aziridine	10	6	InChI=1S/C4H4ClN/c5-2-1-4-3-6-4/h4,6H,3H2	InChIKey=HYEDTYRDMAGEJL-UHFFFAOYSA-N	142.84	Pred	7.47	Pred	N		4	4	0	0	0	1	0	0	0	1	0	0	0	0	0	384.27	384.608	402.025	420.119	438.627	457.391	476.302	495.289	514.311	533.324	552.314	571.268	590.169	609.022
ClC1(C#C)CN1	3985	101.533	C4H4ClN	2-chloro-2-ethynylaziridine	10	6	InChI=1S/C4H4ClN/c1-2-4(5)3-6-4/h1,6H,3H2	InChIKey=JCUXDQQWWYUUTG-UHFFFAOYSA-N	124.38	Pred	22.2	Pred	N		4	4	0	0	0	1	0	0	0	1	0	0	0	0	0	364.552	364.9	382.69	401.062	419.774	438.68	457.692	476.753	495.822	514.872	533.879	552.836	571.739	590.581
ClC1C(C#C)N1	3986	101.533	C4H4ClN	2-chloro-3-ethynylaziridine	10	6	InChI=1S/C4H4ClN/c1-2-3-4(5)6-3/h1,3-4,6H	InChIKey=DUKFOSFDCQGKFT-UHFFFAOYSA-N	142.16	Pred	13.32	Pred	N		4	4	0	0	0	1	0	0	0	1	0	0	0	0	0	358.954	359.3	377.025	395.375	414.09	433.019	452.062	471.161	490.271	509.366	528.423	547.428	566.375	585.264
ClC(N1)=C1C=C	3987	101.533	C4H4ClN	2-chloro-3-vinyl-1H-azirine	10	6	InChI=1S/C4H4ClN/c1-2-3-4(5)6-3/h2,6H,1H2	InChIKey=ABWWJAJBIJVROD-UHFFFAOYSA-N	130.41	Pred	2.67	Pred	N		4	4	0	0	0	1	0	0	0	1	0	0	0	0	0	415.04	415.37	432.234	449.683	467.491	485.524	503.679	521.894	540.123	558.341	576.525	594.658	612.739	630.764
ClC1CC2=C1N2	3988	101.533	C4H4ClN	2-chloro-5-azabicyclo[2.1.0]pent-1(4)-ene	10	6	InChI=1S/C4H4ClN/c5-2-1-3-4(2)6-3/h2,6H,1H2	InChIKey=MHCVGYREUWEMHK-UHFFFAOYSA-N	148.1	Pred	19.44	Pred	N		4	4	0	0	0	1	0	0	0	1	0	0	0	0	0	717.252	717.609	735.922	754.896	774.232	793.777	813.419	833.093	852.763	872.399	891.977	911.495	930.943	950.32
PC(F)(F)F	3998	101.996	CH2F3P	(trifluoromethyl)phosphane	7	5	InChI=1S/CH2F3P/c2-1(3,4)5/h5H2	InChIKey=QQAHNNMLPUNNNJ-UHFFFAOYSA-N	-12.57	Pred	-128.78	Pred	N		1	2	0	0	0	0	3	0	0	0	0	1	0	0	0	-666.048	-665.705	-648.087	-629.948	-611.519	-592.933	-574.262	-555.568	-536.874	-518.199	-498.483	-474.673	-450.675	-426.93
C(F)(C(F)(F)F)	3999	102.032	C2H2F4	1,1,1,2-tetrafluoroethane	8	6	InChI=1S/C2H2F4/c3-1-2(4,5)6/h1H2	InChIKey=LVGUZGTVOIAKKC-UHFFFAOYSA-N	-26	Exp	-101	Exp	N		2	2	0	0	0	0	4	0	0	0	0	0	0	0	0	-819.311	-818.85	-795.56	-771.798	-747.765	-723.587	-699.351	-675.104	-650.885	-626.706	-602.591	-578.539	-554.552	-530.636
C(F)(F)(C(F)F)	4000	102.032	C2H2F4	1,1,2,2-tetrafluoroethane	8	6	InChI=1S/C2H2F4/c3-1(4)2(5)6/h1-2H	InChIKey=WXGNWUVNYMJENI-UHFFFAOYSA-N	-19.9	Exp	-89	Exp	N		2	2	0	0	0	0	4	0	0	0	0	0	0	0	0	-792.511	-792.061	-769.045	-745.524	-721.709	-697.736	-673.699	-649.647	-625.616	-601.629	-577.7	-553.835	-530.035	-506.306
C=CPC#CF	4001	102.048	C4H4FP	(fluoroethynyl)(vinyl)phosphane	10	6	InChI=1S/C4H4FP/c1-2-6-4-3-5/h2,6H,1H2	InChIKey=MVYZPCLFICLQCP-UHFFFAOYSA-N	82.01	Pred	-42.08	Pred	N		4	4	0	0	0	0	1	0	0	0	0	1	0	0	0	154.798	154.967	164.011	173.677	183.739	194.076	204.603	215.255	225.988	236.77	248.655	264.68	280.934	296.982
FC#CP1CC1	4002	102.048	C4H4FP	1-(fluoroethynyl)phosphirane	10	6	InChI=1S/C4H4FP/c5-1-2-6-3-4-6/h3-4H2	InChIKey=ORTHKDDORCVYBU-UHFFFAOYSA-N	93.84	Pred	-25.59	Pred	N		4	4	0	0	0	0	1	0	0	0	0	1	0	0	0	211.793	211.985	222.343	233.4	244.892	256.682	268.666	280.775	292.975	305.228	318.583	336.082	353.814	371.331
C#CP1C(F)C1	4003	102.048	C4H4FP	1-ethynyl-2-fluorophosphirane	10	6	InChI=1S/C4H4FP/c1-2-6-3-4(6)5/h1,4H,3H2	InChIKey=ZFRUBURPTMRHOZ-UHFFFAOYSA-N	77.55	Pred	-62.02	Pred	N		4	4	0	0	0	0	1	0	0	0	0	1	0	0	0	171.757	171.956	182.603	193.942	205.698	217.738	229.96	242.3	254.72	267.183	280.746	298.45	316.379	334.096
FC1=CC=CP1	4004	102.048	C4H4FP	2-fluoro-1H-phosphole	10	6	InChI=1S/C4H4FP/c5-4-2-1-3-6-4/h1-3,6H	InChIKey=KETJDVMZPMRISS-UHFFFAOYSA-N	83.96	Pred	-77.33	Pred	N		4	4	0	0	0	0	1	0	0	0	0	1	0	0	0	-11.355	-11.122	1.274	14.565	28.392	42.584	56.999	71.563	86.225	100.942	116.758	136.718	156.908	176.888
FC1=CPC=C1	4005	102.048	C4H4FP	3-fluoro-1H-phosphole	10	6	InChI=1S/C4H4FP/c5-4-1-2-6-3-4/h1-3,6H	InChIKey=NWLOOCFPFQTATE-UHFFFAOYSA-N	83.96	Pred	-77.33	Pred	N		4	4	0	0	0	0	1	0	0	0	0	1	0	0	0	-9.69	-9.455	3.182	16.712	30.787	45.211	59.864	74.659	89.547	104.488	120.529	140.716	161.121	181.318
FC(PC#C)=C	4006	102.048	C4H4FP	ethynyl(1-fluorovinyl)phosphane	10	6	InChI=1S/C4H4FP/c1-3-6-4(2)5/h1,6H,2H2	InChIKey=DXNYSKWLISSCRF-UHFFFAOYSA-N	65.87	Pred	-83.34	Pred	N		4	4	0	0	0	0	1	0	0	0	0	1	0	0	0	92.783	92.96	102.217	112.087	122.327	132.826	143.492	154.272	165.121	176.013	187.997	204.121	220.462	236.597
FC=CPC#C	4007	102.048	C4H4FP	ethynyl(2-fluorovinyl)phosphane	10	6	InChI=1S/C4H4FP/c1-2-6-4-3-5/h1,3-4,6H	InChIKey=PPUTYSUFBQKCHM-UHFFFAOYSA-N	82.25	Pred	-73.24	Pred	N		4	4	0	0	0	0	1	0	0	0	0	1	0	0	0	110.016	110.198	119.859	130.171	140.902	151.91	163.112	174.431	185.833	197.286	209.83	226.52	243.43	260.136
COP1C=CC1	4008	102.073	C4H7OP	1-methoxy-1,2-dihydrophosphete	13	6	InChI=1S/C4H7OP/c1-5-6-3-2-4-6/h2-3H,4H2,1H3	InChIKey=DKPVREYGLWBOOF-UHFFFAOYSA-N	104.42	Pred	-66.11	Pred	N		4	7	0	0	0	0	0	0	0	0	1	1	0	0	0	26.808	27.357	55.91	85.793	116.459	147.583	178.971	210.49	242.057	273.608	306.182	342.815	379.583	416.054
O=P1(C)C=CC1	4009	102.073	C4H7OP	1-methyl-2H-phosphete 1-oxide	13	6	InChI=1S/C4H7OP/c1-6(5)3-2-4-6/h2-3H,4H2,1H3	InChIKey=NCJWGWFTFKEPTL-UHFFFAOYSA-N	141.03	Pred	-56.53	Pred	N		4	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-36.648	-36.08	-6.726	23.969	55.447	87.389	119.592	151.926	184.306	216.67	250.056	287.497	325.076	362.36
O=P1(C=C)CC1	4010	102.073	C4H7OP	1-vinylphosphirane 1-oxide	13	6	InChI=1S/C4H7OP/c1-2-6(5)3-4-6/h2H,1,3-4H2	InChIKey=QDDUVAHUWXDLTB-UHFFFAOYSA-N	134.32	Pred	-57.99	Pred	N		4	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-6.278	-5.761	21.061	49.184	78.061	107.388	136.97	166.675	196.428	226.158	256.919	291.735	326.686	361.336
O=P1C=CCC1	4012	102.073	C4H7OP	2,3-dihydrophosphole 1-oxide	13	6	InChI=1S/C4H7OP/c5-6-3-1-2-4-6/h1,3,6H,2,4H2	InChIKey=BNPJZQPPXJLGJR-UHFFFAOYSA-N	145.15	Pred	-48.9	Pred	N		4	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-109.984	-109.391	-78.557	-46.165	-12.861	20.997	55.171	89.512	123.93	158.343	193.797	233.319	272.989	312.358
O=P(C=C)C=C	4013	102.073	C4H7OP	divinylphosphine oxide	13	6	InChI=1S/C4H7OP/c1-3-6(5)4-2/h3-4,6H,1-2H2	InChIKey=JHMHUNMDAIEPBV-UHFFFAOYSA-N	126.31	Pred	-65.88	Pred	N		4	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-47.521	-46.975	-18.508	11.241	41.757	72.737	103.991	135.377	166.816	198.246	230.707	267.229	303.889	340.251
O=P(CC)C#C	4015	102.073	C4H7OP	ethyl(ethynyl)phosphine oxide	13	6	InChI=1S/C4H7OP/c1-3-6(5)4-2/h1,6H,4H2,2H3	InChIKey=UFYJUBNAMVDQSN-UHFFFAOYSA-N	137.71	Pred	-37.3	Pred	N		4	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-8.669	-8.134	19.684	48.756	78.564	108.817	139.333	169.975	200.672	231.352	263.06	298.829	334.737	370.347
CP(C#C)OC	4016	102.073	C4H7OP	ethynyl(methoxy)(methyl)phosphane	13	6	InChI=1S/C4H7OP/c1-4-6(3)5-2/h1H,2-3H3	InChIKey=GQUZYXAVRDMWHF-UHFFFAOYSA-N	98.66	Pred	-55.77	Pred	N		4	7	0	0	0	0	0	0	0	0	1	1	0	0	0	44.716	45.218	71.171	98.177	125.799	153.79	181.985	210.277	238.585	266.87	296.165	329.507	362.989	396.159
O=P(C#C)(C)C	4017	102.073	C4H7OP	ethynyldimethylphosphine oxide	13	6	InChI=1S/C4H7OP/c1-4-6(2,3)5/h1H,2-3H3	InChIKey=MPVVLKLPNDVWFC-UHFFFAOYSA-N	135.62	Pred	-46.1	Pred	N		4	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-23.109	-22.573	5.154	33.965	63.408	93.222	123.247	153.369	183.525	213.645	244.783	279.978	315.305	350.325
C#CCPOC	4020	102.073	C4H7OP	methoxy(prop-2-yn-1-yl)phosphane	13	6	InChI=1S/C4H7OP/c1-3-4-6-5-2/h1,6H,4H2,2H3	InChIKey=SBPVXCUZRAIFGD-UHFFFAOYSA-N	97.69	Pred	-55.37	Pred	N		4	7	0	0	0	0	0	0	0	0	1	1	0	0	0	62.958	63.469	89.935	117.581	145.914	174.654	203.617	232.691	261.794	290.873	320.958	355.099	389.371	423.331
O=P(C)CC#C	4021	102.073	C4H7OP	methyl(prop-2-yn-1-yl)phosphine oxide	13	6	InChI=1S/C4H7OP/c1-3-4-6(2)5/h1,6H,4H2,2H3	InChIKey=HYALUHGIZFVESV-UHFFFAOYSA-N	137.71	Pred	-37.3	Pred	N		4	7	0	0	0	0	0	0	0	0	1	1	0	0	0	-15.973	-15.44	12.106	40.887	70.392	100.323	130.507	160.808	191.15	221.479	252.82	288.228	323.771	359.007
SC(F)(F)(F)	4022	102.074	CHF3S	trifluoromethanethiol	6	5	InChI=1S/CHF3S/c2-1(3,4)5/h5H	InChIKey=MFLLMKMFWIUACU-UHFFFAOYSA-N	13.11	Pred	-118.74	Pred	N		1	1	0	0	0	0	3	0	0	0	0	0	1	0	0	-641.368	-641.155	-630.199	-618.333	-606.026	-593.47	-580.75	-566.841	-547.982	-529.194	-510.471	-491.817	-473.227	-454.697
F[Si](F)(O)F	4023	102.087	F3HOSi	trifluorosilanol	6	5	InChI=1S/F3HOSi/c1-5(2,3)4/h4H	InChIKey=IOYKOBPSEGXAHU-UHFFFAOYSA-N	39.5	Pred	-101.77	Pred	N		0	1	0	0	0	0	3	0	0	0	1	0	0	0	1	-1443.415	-1443.053	-1424.986	-1406.849	-1388.726	-1370.659	-1352.658	-1334.729	-1316.871	-1299.084	-1281.363	-1263.699	-1246.096	-1228.538
S=C1O/C=C\O1	4024	102.107	C3H2O2S	1,3-dioxole-2-thione	8	6	InChI=1S/C3H2O2S/c6-3-4-1-2-5-3/h1-2H	InChIKey=MMGCXSBBWCOBEX-UHFFFAOYSA-N	217.8	Pred	7.61	Pred	N		3	2	0	0	0	0	0	0	0	0	2	0	1	0	0	-51.42	-51.226	-41.164	-29.88	-17.98	-5.706	6.812	20.575	39.336	58.07	76.75	95.388	113.981	132.529
S=C1\N=C/NO1	4025	102.111	C2H2N2OS	1,2,4-oxadiazole-5(2H)-thione	8	6	InChI=1S/C2H2N2OS/c6-2-3-1-4-5-2/h1H,(H,3,4,6)	InChIKey=LYGLYFUBLZCHCT-UHFFFAOYSA-N	339.73	Pred	103.28	Pred	N		2	2	0	0	0	0	0	0	0	2	1	0	1	0	0	248.529	248.851	265.471	283.368	301.877	320.728	339.765	359.984	385.136	410.198	435.154	460.005	484.759	509.418
O=C1\N=C/SN1	4026	102.111	C2H2N2OS	1,2,4-thiadiazol-3(2H)-one	8	6	InChI=1S/C2H2N2OS/c5-2-3-1-6-4-2/h1H,(H,4,5)	InChIKey=OGVWWGVZVJUPHF-UHFFFAOYSA-N	249.45	Pred	66.84	Pred	N		2	2	0	0	0	0	0	0	0	2	1	0	1	0	0	68.338	68.662	85.226	102.981	121.293	139.91	158.711	178.679	203.574	228.38	253.081	277.676	302.179	326.583
O=C1\N=C/NS1	4027	102.111	C2H2N2OS	1,2,4-thiadiazol-5(2H)-one	8	6	InChI=1S/C2H2N2OS/c5-2-3-1-4-6-2/h1H,(H,3,4,5)	InChIKey=IGAVZWMNOPFOCW-UHFFFAOYSA-N	336.44	Pred	115.32	Pred	N		2	2	0	0	0	0	0	0	0	2	1	0	1	0	0	47.739	48.05	64.189	81.505	99.38	117.571	135.938	155.486	179.967	204.36	228.649	252.837	276.93	300.93
OC1=NSN=C1	4028	102.111	C2H2N2OS	1,2,5-thiadiazol-3-ol	8	6	InChI=1S/C2H2N2OS/c5-2-1-3-6-4-2/h1H,(H,4,5)	InChIKey=MUHCEAIVGKVBHE-UHFFFAOYSA-N	199.47	Pred	49.12	Pred	N		2	2	0	0	0	0	0	0	0	2	1	0	1	0	0	94.666	94.988	111.702	129.612	148.086	166.869	185.827	205.958	231.014	255.978	280.834	305.588	330.241	354.8
O=S/1/N=C\C=N\1	4029	102.111	C2H2N2OS	1,2,5-thiadiazole 1-oxide	8	6	InChI=1S/C2H2N2OS/c5-6-3-1-2-4-6/h1-2H	InChIKey=ZZGPYPVNEPAJHG-UHFFFAOYSA-N	214.92	Pred	34.47	Pred	N		2	2	0	0	0	0	0	0	0	2	1	0	1	0	0	171.811	172.132	188.547	206.149	224.308	242.763	261.393	281.192	305.919	330.545	355.062	379.478	403.788	428.008
SC1=NN=CO1	4030	102.111	C2H2N2OS	1,3,4-oxadiazole-2-thiol	8	6	InChI=1S/C2H2N2OS/c6-2-4-3-1-5-2/h1H,(H,4,6)	InChIKey=RUBRCWOFANAOTP-UHFFFAOYSA-N	206.02	Pred	29.23	Pred	N		2	2	0	0	0	0	0	0	0	2	1	0	1	0	0	152.048	152.368	169.01	186.891	205.363	224.147	243.101	263.228	288.276	313.223	338.055	362.778	387.402	411.917
OC1=NN=CS1	4031	102.111	C2H2N2OS	1,3,4-thiadiazol-2-ol	8	6	InChI=1S/C2H2N2OS/c5-2-4-3-1-6-2/h1H,(H,4,5)	InChIKey=OVZHELCFKSFINS-UHFFFAOYSA-N	242.41	Pred	67.92	Pred	N		2	2	0	0	0	0	0	0	0	2	1	0	1	0	0	136.765	137.088	153.835	171.773	190.263	209.053	228.007	248.132	273.181	298.124	322.956	347.684	372.308	396.839
NC1=NN=NS1	4032	102.115	CH2N4S	1,2,3,4-thiatriazol-5-amine	8	6	InChI=1S/CH2N4S/c2-1-3-4-5-6-1/h(H2,2,3,5)	InChIKey=NFSGFYBDMKUQJA-UHFFFAOYSA-N	262.13	Pred	87.64	Pred	N		1	2	0	0	0	0	0	0	0	4	0	0	1	0	0	389.529	389.977	412.975	437.17	461.901	486.894	511.999	538.219	569.308	600.237	630.999	661.612	692.072	722.384
SC1=NN=NN1	4033	102.115	CH2N4S	1H-tetrazole-5-thiol	8	6	InChI=1S/CH2N4S/c6-1-2-4-5-3-1/h(H2,2,3,4,5,6)	InChIKey=JAAIPIWKKXCNOC-UHFFFAOYSA-N	259.86	Pred	73.56	Pred	N		1	2	0	0	0	0	0	0	0	4	0	0	1	0	0	408.319	408.776	432.39	457.359	482.957	508.849	534.888	562.046	594.078	625.949	657.662	689.219	720.615	751.868
SC/1/N=N\N=N\1	4034	102.115	CH2N4S	5H-tetrazole-5-thiol	8	6	InChI=1S/CH2N4S/c6-1-2-4-5-3-1/h1,6H	InChIKey=AITMSAKVDTXWBP-UHFFFAOYSA-N	198.65	Pred	42.47	Pred	N		1	2	0	0	0	0	0	0	0	4	0	0	1	0	0	506.518	506.967	530.054	554.414	579.331	604.511	629.794	656.184	687.428	718.506	749.407	780.142	810.723	841.145
CC1(CP)CC1	4035	102.117	C5H11P	((1-methylcyclopropyl)methyl)phosphane	17	6	InChI=1S/C5H11P/c1-5(4-6)2-3-5/h2-4,6H2,1H3	InChIKey=DISORCIMVLMTRL-UHFFFAOYSA-N	100.38	Pred	-54.44	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	122.557	123.415	167.799	214.276	261.996	310.452	359.317	408.384	457.507	506.587	556.64	610.695	664.815	718.553
CC(P)C1CC1	4036	102.117	C5H11P	(1-cyclopropylethyl)phosphane	17	6	InChI=1S/C5H11P/c1-4(6)5-2-3-5/h4-5H,2-3,6H2,1H3	InChIKey=VLAYZDZWRLVUIY-UHFFFAOYSA-N	98.58	Pred	-74.42	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	132.367	133.214	177.199	223.302	270.67	318.786	367.328	416.067	464.874	513.647	563.397	617.149	670.971	724.42
CCC1(P)CC1	4037	102.117	C5H11P	(1-ethylcyclopropyl)phosphane	17	6	InChI=1S/C5H11P/c1-2-5(6)3-4-5/h2-4,6H2,1H3	InChIKey=HVJJADMVWTZZGN-UHFFFAOYSA-N	100.38	Pred	-54.44	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	132.833	133.671	177.068	222.56	269.3	316.774	364.66	412.751	460.899	509.002	558.085	611.167	664.32	717.095
CC1(P)CCC1	4038	102.117	C5H11P	(1-methylcyclobutyl)phosphane	17	6	InChI=1S/C5H11P/c1-5(6)3-2-4-5/h2-4,6H2,1H3	InChIKey=WGTNTVRSCDEVTM-UHFFFAOYSA-N	102.58	Pred	-55.56	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	101.366	102.247	147.881	195.681	244.77	294.615	344.888	395.37	445.915	496.426	547.912	603.405	658.956	714.14
PCCC1CC1	4039	102.117	C5H11P	(2-cyclopropylethyl)phosphane	17	6	InChI=1S/C5H11P/c6-4-3-5-1-2-5/h5H,1-4,6H2	InChIKey=SZTURWFRNIFKOH-UHFFFAOYSA-N	112.93	Pred	-62.73	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	134.281	135.105	178.017	223.132	269.563	316.779	364.435	412.315	460.268	508.195	557.111	610.031	663.022	715.639
CC(CP)C=C	4040	102.117	C5H11P	(2-methylbut-3-en-1-yl)phosphane	17	6	InChI=1S/C5H11P/c1-3-5(2)4-6/h3,5H,1,4,6H2,2H3	InChIKey=ZCIZOUYOGYFLBZ-UHFFFAOYSA-N	92.65	Pred	-86	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	105.159	105.978	148.367	192.798	238.465	284.878	331.71	378.747	425.851	472.927	520.981	573.042	625.166	676.925
CC(C=C)(P)C	4041	102.117	C5H11P	(2-methylbut-3-en-2-yl)phosphane	17	6	InChI=1S/C5H11P/c1-4-5(2,3)6/h4H,1,6H2,2-3H3	InChIKey=JCRNVDLAUYNLHY-UHFFFAOYSA-N	82.95	Pred	-80.12	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	112.66	113.494	156.746	201.901	248.194	295.172	342.523	390.051	437.625	485.157	533.653	586.145	638.695	690.873
CC1CCC1P	4042	102.117	C5H11P	(2-methylcyclobutyl)phosphane	17	6	InChI=1S/C5H11P/c1-4-2-3-5(4)6/h4-5H,2-3,6H2,1H3	InChIKey=RGMZIMJZBXJEOM-UHFFFAOYSA-N	108.25	Pred	-67.98	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	80.578	81.436	126.006	172.795	220.899	269.793	319.124	368.682	418.311	467.917	518.499	573.09	627.753	682.041
PCC1CCC1	4043	102.117	C5H11P	(cyclobutylmethyl)phosphane	17	6	InChI=1S/C5H11P/c6-4-5-2-1-3-5/h5H,1-4,6H2	InChIKey=XGVSNOPGUGPUGA-UHFFFAOYSA-N	115.08	Pred	-63.86	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	93.524	94.39	139.228	186.36	234.851	284.158	333.926	383.925	434.001	484.062	535.107	590.165	645.29	700.048
CPCC1CC1	4044	102.117	C5H11P	(cyclopropylmethyl)(methyl)phosphane	17	6	InChI=1S/C5H11P/c1-6-4-5-2-3-5/h5-6H,2-4H2,1H3	InChIKey=IBHQHEBZQHXLRE-UHFFFAOYSA-N	92.37	Pred	-76.92	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	121.579	122.41	165.567	210.848	257.383	304.662	352.352	400.252	448.213	496.142	545.05	597.957	650.938	703.544
CCP1CCC1	4045	102.117	C5H11P	1-ethylphosphetane	17	6	InChI=1S/C5H11P/c1-2-6-4-3-5-6/h2-5H2,1H3	InChIKey=NKPYPPAVTFLXHD-UHFFFAOYSA-N	100.34	Pred	-73.16	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	121.854	122.699	166.551	212.571	259.887	307.977	356.501	405.254	454.091	502.895	552.697	606.506	660.399	713.921
CP1CCCC1	4046	102.117	C5H11P	1-methylphospholane	17	6	InChI=1S/C5H11P/c1-6-4-2-3-5-6/h2-5H2,1H3	InChIKey=CDGZRUIQNOATAK-UHFFFAOYSA-N	102.54	Pred	-74.27	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	46.462	47.333	92.706	140.302	189.224	238.95	289.13	339.548	390.046	440.531	492.011	547.502	603.07	658.272
CCCP1CC1	4047	102.117	C5H11P	1-propylphosphirane	17	6	InChI=1S/C5H11P/c1-2-3-6-4-5-6/h2-5H2,1H3	InChIKey=CESWNZOLEVLPOP-UHFFFAOYSA-N	98.14	Pred	-72.04	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	158.914	159.736	202.439	247.236	293.285	340.081	387.304	434.735	482.245	529.725	578.189	630.665	683.213	735.392
CC1PCCC1	4048	102.117	C5H11P	2-methylphospholane	17	6	InChI=1S/C5H11P/c1-5-3-2-4-6-5/h5-6H,2-4H2,1H3	InChIKey=NYZMOSORJSZGJE-UHFFFAOYSA-N	94.6	Pred	-78.03	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	48.883	49.764	95.653	143.825	193.369	243.743	294.583	345.665	396.84	447.998	500.158	556.331	612.573	668.455
CCPCC=C	4049	102.117	C5H11P	allyl(ethyl)phosphane	17	6	InChI=1S/C5H11P/c1-3-5-6-4-2/h3,6H,1,4-5H2,2H3	InChIKey=AFCIUICIKJFTKF-UHFFFAOYSA-N	86.39	Pred	-88.51	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	99.076	99.864	140.883	183.938	228.222	273.243	318.684	364.337	410.059	455.751	502.424	553.111	603.866	654.25
CP(CC=C)C	4050	102.117	C5H11P	allyldimethylphosphane	17	6	InChI=1S/C5H11P/c1-4-5-6(2)3/h4H,1,5H2,2-3H3	InChIKey=UJHXOBMBGUHTLX-UHFFFAOYSA-N	87.38	Pred	-88.91	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	88.337	89.127	130.003	172.769	216.667	261.246	306.208	351.351	396.547	441.703	487.836	537.969	588.169	637.997
CPCCC=C	4051	102.117	C5H11P	but-3-en-1-yl(methyl)phosphane	17	6	InChI=1S/C5H11P/c1-3-4-5-6-2/h3,6H,1,4-5H2,2H3	InChIKey=ALRFOHVKJGPMGC-UHFFFAOYSA-N	86.39	Pred	-88.51	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	99.721	100.528	142.296	186.094	231.116	276.877	323.05	369.431	415.877	462.297	509.691	561.097	612.573	663.678
CPC(C=C)C	4052	102.117	C5H11P	but-3-en-2-yl(methyl)phosphane	17	6	InChI=1S/C5H11P/c1-4-5(2)6-3/h4-6H,1H2,2-3H3	InChIKey=JAWXTIBMUQURIL-UHFFFAOYSA-N	71.44	Pred	-100.38	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	90.655	91.445	132.486	175.486	219.662	264.54	309.81	355.278	400.802	446.287	492.746	543.209	593.743	643.897
CPC1CCC1	4053	102.117	C5H11P	cyclobutyl(methyl)phosphane	17	6	InChI=1S/C5H11P/c1-6-5-3-2-4-5/h5-6H,2-4H2,1H3	InChIKey=RSEJIZQURXMXGA-UHFFFAOYSA-N	94.6	Pred	-78.03	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	87.51	88.346	131.811	177.485	224.467	272.229	320.425	368.836	417.325	465.779	515.222	568.667	622.186	675.338
PC1CCCC1	4054	102.117	C5H11P	cyclopentylphosphane	17	6	InChI=1S/C5H11P/c6-5-3-1-2-4-5/h5H,1-4,6H2	InChIKey=DVIDIZXCFDHODG-UHFFFAOYSA-N	117.23	Pred	-65	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	39.05	39.916	85	132.448	181.316	231.043	281.258	331.728	382.298	432.857	484.417	539.987	595.643	650.925
CCPC1CC1	4055	102.117	C5H11P	cyclopropyl(ethyl)phosphane	17	6	InChI=1S/C5H11P/c1-2-6-5-3-4-5/h5-6H,2-4H2,1H3	InChIKey=CIEHQKHWBSRWSN-UHFFFAOYSA-N	92.37	Pred	-76.92	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	131.292	132.106	174.406	218.828	264.509	310.941	357.798	404.862	451.993	499.099	547.184	599.274	651.434	703.225
CP(C1CC1)C	4056	102.117	C5H11P	cyclopropyldimethylphosphane	17	6	InChI=1S/C5H11P/c1-6(2)5-3-4-5/h5H,3-4H2,1-2H3	InChIKey=DKOURVYRFUGIHC-UHFFFAOYSA-N	93.35	Pred	-77.32	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	123.55	124.363	166.525	210.67	255.992	302.009	348.414	395.007	441.65	488.252	535.824	587.403	639.049	690.321
CP(CC)C=C	4057	102.117	C5H11P	ethyl(methyl)(vinyl)phosphane	17	6	InChI=1S/C5H11P/c1-4-6(3)5-2/h4H,1,5H2,2-3H3	InChIKey=IBXHLCQBPCQZMT-UHFFFAOYSA-N	87.38	Pred	-88.91	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	100.122	100.927	142.545	186.074	230.744	276.114	321.87	367.822	413.832	459.808	506.76	557.721	608.749	659.406
CPC1(CC1)C	4058	102.117	C5H11P	methyl(1-methylcyclopropyl)phosphane	17	6	InChI=1S/C5H11P/c1-5(6-2)3-4-5/h6H,3-4H2,1-2H3	InChIKey=KHGYRGDMKMFXTK-UHFFFAOYSA-N	79.42	Pred	-68.75	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	128.154	128.986	172.233	217.484	263.918	311.057	358.578	406.283	454.034	501.742	550.422	603.091	655.836	708.194
CCC(P)C=C	4059	102.117	C5H11P	pent-1-en-3-ylphosphane	17	6	InChI=1S/C5H11P/c1-3-5(6)4-2/h3,5H,1,4,6H2,2H3	InChIKey=VRJHCAKYMAQJRK-UHFFFAOYSA-N	92.65	Pred	-86	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	101.034	101.853	144.486	189.155	235.055	281.696	328.753	376.023	423.355	470.656	518.943	571.227	623.585	675.573
C=CCCCP	4060	102.117	C5H11P	pent-4-en-1-ylphosphane	17	6	InChI=1S/C5H11P/c1-2-3-4-5-6/h2H,1,3-6H2	InChIKey=KSSYIPBVOBEADP-UHFFFAOYSA-N	107.14	Pred	-74.27	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	109.687	110.508	153.078	197.784	243.784	290.569	337.793	385.248	432.784	480.301	528.8	581.317	633.902	686.128
CC(P)CC=C	4061	102.117	C5H11P	pent-4-en-2-ylphosphane	17	6	InChI=1S/C5H11P/c1-3-4-5(2)6/h3,5H,1,4,6H2,2H3	InChIKey=ZAICSQAQXWXMSJ-UHFFFAOYSA-N	92.65	Pred	-86	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	104.56	105.377	147.731	192.128	237.754	284.122	330.902	377.899	424.957	471.983	519.995	572.009	624.087	675.8
C1CCCCP1	4062	102.117	C5H11P	phosphinane	17	6	InChI=1S/C5H11P/c1-2-4-6-5-3-1/h6H,1-5H2	InChIKey=VXTFGYMINLXJPW-UHFFFAOYSA-N	103.78	Pred	-74.99	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	41.223	42.136	89.566	139.388	190.639	242.761	295.377	348.254	401.239	454.219	508.199	566.192	624.275	682.001
C=CPCCC	4063	102.117	C5H11P	propyl(vinyl)phosphane	17	6	InChI=1S/C5H11P/c1-3-5-6-4-2/h4,6H,2-3,5H2,1H3	InChIKey=IMRUVPJNKRUQDD-UHFFFAOYSA-N	86.39	Pred	-88.51	Pred	N		5	11	0	0	0	0	0	0	0	0	0	1	0	0	0	95.427	96.226	137.717	181.233	225.98	271.465	317.371	363.492	409.682	455.847	502.996	554.15	605.38	656.244
FC(C1=CS1)=C	4064	102.126	C4H3FS	2-(1-fluorovinyl)thiirene	9	6	InChI=1S/C4H3FS/c1-3(5)4-2-6-4/h2H,1H2	InChIKey=APMTXKONJSNVJY-UHFFFAOYSA-N	96.47	Pred	-48.94	Pred	N		4	3	0	0	0	0	1	0	0	0	0	0	1	0	0	134.193	134.252	137.467	141.856	146.885	152.344	158.099	165.149	177.242	189.345	201.436	213.51	225.564	237.59
FC=CC1=CS1	4065	102.126	C4H3FS	2-(2-fluorovinyl)thiirene	9	6	InChI=1S/C4H3FS/c5-2-1-4-3-6-4/h1-3H	InChIKey=FNSHJRQDYSKZAI-UHFFFAOYSA-N	112.11	Pred	-39.05	Pred	N		4	3	0	0	0	0	1	0	0	0	0	0	1	0	0	134.893	134.949	138.178	142.614	147.712	153.265	159.124	166.295	178.519	190.753	202.977	215.189	227.385	239.56
FC#CC1CS1	4066	102.126	C4H3FS	2-(fluoroethynyl)thiirane	9	6	InChI=1S/C4H3FS/c5-2-1-4-3-6-4/h4H,3H2	InChIKey=AQFLNLCNKVJPNA-UHFFFAOYSA-N	114.02	Pred	8.34	Pred	N		4	3	0	0	0	0	1	0	0	0	0	0	1	0	0	183.306	183.358	186.451	190.727	195.647	201	206.66	213.624	225.635	237.658	249.678	261.68	273.669	285.629
FC1(C#C)CS1	4067	102.126	C4H3FS	2-ethynyl-2-fluorothiirane	9	6	InChI=1S/C4H3FS/c1-2-4(5)3-6-4/h1H,3H2	InChIKey=SNNICHIGMLNWFG-UHFFFAOYSA-N	92.48	Pred	-15.57	Pred	N		4	3	0	0	0	0	1	0	0	0	0	0	1	0	0	149.558	149.618	153.125	157.785	163.066	168.757	174.731	181.995	194.295	206.597	218.881	231.15	243.399	255.618
FC1C(C#C)S1	4068	102.126	C4H3FS	2-ethynyl-3-fluorothiirane	9	6	InChI=1S/C4H3FS/c1-2-3-4(5)6-3/h1,3-4H	InChIKey=LQYOGOQVWFHDHU-UHFFFAOYSA-N	98.24	Pred	-27.96	Pred	N		4	3	0	0	0	0	1	0	0	0	0	0	1	0	0	155.858	155.916	159.442	164.16	169.519	175.306	181.393	188.774	201.201	213.635	226.051	238.458	250.841	263.202
FC(S1)=C1C=C	4069	102.126	C4H3FS	2-fluoro-3-vinylthiirene	9	6	InChI=1S/C4H3FS/c1-2-3-4(5)6-3/h2H,1H2	InChIKey=DPGUELCWMSAYFC-UHFFFAOYSA-N	100.97	Pred	-34.38	Pred	N		4	3	0	0	0	0	1	0	0	0	0	0	1	0	0	163.595	163.638	166.27	170.058	174.5	179.377	184.571	191.071	202.626	214.192	225.752	237.299	248.832	260.34
FC1CC2=C1S2	4070	102.126	C4H3FS	2-fluoro-5-thiabicyclo[2.1.0]pent-1(4)-ene	9	6	InChI=1S/C4H3FS/c5-2-1-3-4(2)6-3/h2H,1H2	InChIKey=PXPOWJJSMSIUMP-UHFFFAOYSA-N	104.63	Pred	-21.7	Pred	N		4	3	0	0	0	0	1	0	0	0	0	0	1	0	0	390.122	390.199	394.571	400.263	406.685	413.571	420.776	429.298	442.858	456.429	469.988	483.529	497.039	510.529
SOC=1CCC=1	4071	102.151	C4H6OS	(cyclobut-1-en-1-yloxy)sulfane	12	6	InChI=1S/C4H6OS/c6-5-4-2-1-3-4/h2,6H,1,3H2	InChIKey=LIPAVQKZFAONNW-UHFFFAOYSA-N	143.09	Pred	-48.52	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	1	0	0	134.594	135.03	157.643	181.999	207.294	233.151	259.341	286.82	319.282	351.673	383.962	416.142	448.204	480.142
O=S=CC1CC1	4072	102.151	C4H6OS	(cyclopropylmethylene)-lambda4-sulfanone	12	6	InChI=1S/C4H6OS/c5-6-3-4-1-2-4/h3-4H,1-2H2	InChIKey=QZJRCPWUBYYYAW-UHFFFAOYSA-N	181.39	Pred	-7.15	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	1	0	0	105.732	106.16	128.443	152.587	177.741	203.51	229.649	257.103	289.569	321.975	354.296	386.518	418.63	450.624
C=CS(=O)C=C	4073	102.151	C4H6OS	(vinylsulfinyl)ethene	12	6	InChI=1S/C4H6OS/c1-3-6(5)4-2/h3-4H,1-2H2	InChIKey=HQSMEHLVLOGBCK-UHFFFAOYSA-N	169.5	Pred	-28.26	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	1	0	0	85.95	86.359	107.562	130.347	153.989	178.156	202.641	228.404	259.153	289.829	320.414	350.891	381.254	411.493
CC#CS(=O)C	4074	102.151	C4H6OS	1-(methylsulfinyl)prop-1-yne	12	6	InChI=1S/C4H6OS/c1-3-4-6(2)5/h1-2H3	InChIKey=UWCPCKWWKKFGMJ-UHFFFAOYSA-N	187.72	Pred	19.89	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	1	0	0	123.13	123.518	143.669	165.325	187.791	210.754	234.021	258.555	288.066	317.505	346.843	376.073	405.184	434.179
CS(=O)C=C=C	4075	102.151	C4H6OS	1-(methylsulfinyl)propa-1,2-diene	12	6	InChI=1S/C4H6OS/c1-3-4-6(2)5/h4H,1H2,2H3	InChIKey=IYEZITJHCWRWME-UHFFFAOYSA-N	172.77	Pred	-23.17	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	1	0	0	99.542	99.948	121.009	143.591	166.979	190.857	215.034	240.465	270.868	301.201	331.421	361.527	391.523	421.385
C\1=C\OCCS/1	4076	102.151	C4H6OS	2,3-dihydro-1,4-oxathiine	12	6	InChI=1S/C4H6OS/c1-3-6-4-2-5-1/h1,3H,2,4H2	InChIKey=JCAIBTLLMPPCQU-UHFFFAOYSA-N	140.3	Pred	-26.83	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-5.175	-4.71	19.471	45.593	72.784	100.618	128.858	158.422	193.004	227.544	261.999	296.361	330.614	364.758
O=C\C=C\SC	4077	102.151	C4H6OS	3-(methylthio)acrylaldehyde	12	6	InChI=1S/C4H6OS/c1-6-4-2-3-5/h2-4H,1H3	InChIKey=GMTLWWYVRPTAIY-UHFFFAOYSA-N	158.32	Pred	-44.11	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	1	0	0	15.083	15.487	36.607	59.402	83.121	107.41	132.047	157.983	188.916	219.791	250.572	281.255	311.822	342.28
O=C1SCC1C	4078	102.151	C4H6OS	3-methylthietan-2-one	12	6	InChI=1S/C4H6OS/c1-3-2-6-4(3)5/h3H,2H2,1H3	InChIKey=KANHTMXMAWADED-UHFFFAOYSA-N	161.15	Pred	1.1	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-37.614	-37.174	-14.106	10.782	36.679	63.181	90.069	118.267	151.478	184.636	217.71	250.678	283.547	316.3
O=C1CC(C)S1	4079	102.151	C4H6OS	4-methylthietan-2-one	12	6	InChI=1S/C4H6OS/c1-3-2-4(5)6-3/h3H,2H2,1H3	InChIKey=BMEXYBCYEVJGAA-UHFFFAOYSA-N	161.15	Pred	1.1	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-44.935	-44.488	-21.361	3.597	29.571	56.158	83.126	111.418	144.72	177.969	211.136	244.21	277.176	310.026
C\C=C\C(=O)S	4080	102.151	C4H6OS	but-2-enethioic S-acid	12	6	InChI=1S/C4H6OS/c1-2-3-4(5)6/h2-3H,1H3,(H,5,6)	InChIKey=YTTALSLGBLXCOB-UHFFFAOYSA-N	158.72	Pred	-39	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-30.767	-30.362	-9.293	13.431	37.067	61.267	85.812	111.653	142.497	173.273	203.959	234.551	265.024	295.381
O=C(S)C1CC1	4081	102.151	C4H6OS	cyclopropanecarbothioic S-acid	12	6	InChI=1S/C4H6OS/c5-4(6)3-1-2-3/h3H,1-2H2,(H,5,6)	InChIKey=RZVSTEQRCQKJIC-UHFFFAOYSA-N	155.72	Pred	-28.36	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	1	0	0	1.875	2.3	24.385	48.213	72.974	98.299	123.967	150.914	182.85	214.715	246.477	278.132	309.666	341.078
C1CC(=S)OC1	4082	102.151	C4H6OS	dihydrofuran-2(3H)-thione	12	6	InChI=1S/C4H6OS/c6-4-2-1-3-5-4/h1-3H2	InChIKey=WOQPIIAJLDWJCH-UHFFFAOYSA-N	210.07	Pred	-2.68	Pred	Y	(Garner et al. 2007)	4	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-8.462	-7.999	16.146	42.353	69.697	97.746	126.218	156.042	190.9	225.721	260.473	295.129	329.691	364.138
O=C1CCCS1	4083	102.151	C4H6OS	dihydrothiophen-2(3H)-one	12	6	InChI=1S/C4H6OS/c5-4-2-1-3-6-4/h1-3H2	InChIKey=KMSNYNIWEORQDJ-UHFFFAOYSA-N	169.33	Pred	3.85	Pred	Y	(de Lacy Costello et al. 2014)	4	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-128.158	-127.7	-103.862	-78.075	-51.213	-23.693	4.239	33.499	67.793	102.042	136.212	170.295	204.269	238.131
O=C1CSCC1	4084	102.151	C4H6OS	dihydrothiophen-3(2H)-one	12	6	InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2	InChIKey=DSXFPRKPFJRPIB-UHFFFAOYSA-N	169.33	Pred	3.85	Pred	N		4	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-68.569	-68.121	-44.729	-19.408	6.962	33.979	61.389	90.125	123.875	157.577	191.19	224.715	258.126	291.43
C=CC(SC)=O	4085	102.151	C4H6OS	S-methyl prop-2-enethioate	12	6	InChI=1S/C4H6OS/c1-3-4(5)6-2/h3H,1H2,2H3	InChIKey=PSJMMTZCYKGHJA-UHFFFAOYSA-N	136.95	Pred	-44.72	Pred	Y	(Kjaer 1977, Richer et al. 1989)	4	6	0	0	0	0	0	0	0	0	1	0	1	0	0	-5.683	-5.272	16.113	39.136	63.061	87.531	112.338	138.438	169.526	200.553	231.49	262.317	293.034	323.636
NC(NC=C)=S	4086	102.155	C3H6N2S	1-vinylthiourea	12	6	InChI=1S/C3H6N2S/c1-2-5-3(4)6/h2H,1H2,(H3,4,5,6)	InChIKey=PVTGORQEZYKPDK-UHFFFAOYSA-N	238.19	Pred	39.71	Pred	N		3	6	0	0	0	0	0	0	0	2	0	0	1	0	0	179.25	179.81	208.55	239.001	270.36	302.249	334.443	367.881	406.269	444.551	482.688	520.68	558.513	596.185
S=C(CN=C)N	4087	102.155	C3H6N2S	2-(methyleneamino)ethanethioamide	12	6	InChI=1S/C3H6N2S/c1-5-2-3(4)6/h1-2H2,(H2,4,6)	InChIKey=RVKXSIICZLNYQK-UHFFFAOYSA-N	166.76	Pred	-1.56	Pred	N		3	6	0	0	0	0	0	0	0	2	0	0	1	0	0	213.369	213.928	242.804	273.501	305.174	337.409	369.963	403.772	442.533	481.189	519.702	558.062	596.268	634.307
NC(N1CC1)=S	4088	102.155	C3H6N2S	aziridine-1-carbothioamide	12	6	InChI=1S/C3H6N2S/c4-3(6)5-1-2-5/h1-2H2,(H2,4,6)	InChIKey=UDIUIXIBBPOQKL-UHFFFAOYSA-N	235.18	Pred	45.68	Pred	N		3	6	0	0	0	0	0	0	0	2	0	0	1	0	0	271.161	271.725	301.054	332.262	364.454	397.215	430.29	464.613	503.885	543.045	582.059	620.92	659.62	698.155
S=C1NCCN1	4089	102.155	C3H6N2S	imidazolidine-2-thione	12	6	InChI=1S/C3H6N2S/c6-3-4-1-2-5-3/h1-2H2,(H2,4,5,6)	InChIKey=PDQAZBWRQCGBEV-UHFFFAOYSA-N	347.18	Exp	203	Exp	N		3	6	0	0	0	0	0	0	0	2	0	0	1	0	0	158.267	158.889	190.966	225.056	260.233	296.047	332.228	369.687	412.123	454.461	496.665	538.735	580.646	622.397
N=C1SCCN1	4090	102.155	C3H6N2S	thiazolidin-2-imine	12	6	InChI=1S/C3H6N2S/c4-3-5-1-2-6-3/h1-2H2,(H2,4,5)	InChIKey=REGFWZVTTFGQOJ-UHFFFAOYSA-N	207.98	Pred	85.3	Exp	N		3	6	0	0	0	0	0	0	0	2	0	0	1	0	0	164.229	164.837	196.313	229.734	264.188	299.235	334.623	371.268	412.866	454.361	495.717	536.925	577.971	618.857
F[Si]1(CC=C1)C	4092	102.183	C4H7FSi	1-fluoro-1-methyl-1,2-dihydrosilete	13	6	InChI=1S/C4H7FSi/c1-6(5)3-2-4-6/h2-3H,4H2,1H3	InChIKey=RNIDKHGAQPMBGH-UHFFFAOYSA-N	21.8	Pred	-63.44	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	0	0	1	-314.1	-313.595	-287.461	-260.228	-232.342	-204.073	-175.594	-147.013	-118.411	-89.828	-61.303	-32.85	-4.481	23.79
F[Si]1(C=C)CC1	4093	102.183	C4H7FSi	1-fluoro-1-vinylsilirane	13	6	InChI=1S/C4H7FSi/c1-2-6(5)3-4-6/h2H,1,3-4H2	InChIKey=ZZPBHVOTDZEOJF-UHFFFAOYSA-N	13.78	Pred	-65.28	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	0	0	1	-308.734	-308.225	-281.892	-254.44	-226.317	-197.787	-169.031	-140.162	-111.255	-82.358	-53.519	-24.747	3.947	32.554
FC1[Si]2(C1)CC2	4094	102.183	C4H7FSi	1-fluoro-3-silaspiro[2.2]pentane	13	6	InChI=1S/C4H7FSi/c5-4-3-6(4)1-2-6/h4H,1-3H2	InChIKey=BOKOTGAZMXDYGC-UHFFFAOYSA-N	17.92	Pred	-52.46	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	0	0	1	-106.745	-106.264	-81.358	-55.266	-28.475	-1.27	26.16	53.703	81.277	108.836	136.337	163.769	191.117	218.374
F[Si](C)(C#C)C	4095	102.183	C4H7FSi	ethynylfluorodimethylsilane	13	6	InChI=1S/C4H7FSi/c1-4-6(2,3)5/h1H,2-3H3	InChIKey=IVRWDXVBNVBALA-UHFFFAOYSA-N	30.94	Pred	-89.25	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	0	0	1	-294.091	-293.663	-271.739	-249.026	-225.834	-202.367	-178.751	-155.077	-131.401	-107.769	-84.205	-60.72	-37.321	-14.027
SCC1(CC1)C	4096	102.195	C5H10S	(1-methylcyclopropyl)methanethiol	16	6	InChI=1S/C5H10S/c1-5(4-6)2-3-5/h6H,2-4H2,1H3	InChIKey=LXASAXGLAIXKGA-UHFFFAOYSA-N	122.4	Pred	-45.47	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	131.322	132.039	169.145	208.709	249.648	291.415	333.662	377.271	425.882	474.411	522.803	571.031	619.081	666.939
CSCC1CC1	4097	102.195	C5H10S	(cyclopropylmethyl)(methyl)sulfane	16	6	InChI=1S/C5H10S/c1-6-4-5-2-3-5/h5H,2-4H2,1H3	InChIKey=ZORRCCUVYFZFHV-UHFFFAOYSA-N	120.72	Pred	-58.94	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	139.388	140.069	175.416	213.266	252.523	292.625	333.227	375.197	422.181	469.091	515.866	562.482	608.925	655.18
SC(C1CC1)C	4098	102.195	C5H10S	1-cyclopropylethane-1-thiol	16	6	InChI=1S/C5H10S/c1-4(6)5-2-3-5/h4-6H,2-3H2,1H3	InChIKey=QDAOVNWANSCYGD-UHFFFAOYSA-N	120.65	Pred	-65.43	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	124.776	125.476	161.885	200.778	241.079	282.23	323.88	366.898	414.935	462.894	510.719	558.383	605.873	653.177
SC1(CC)CC1	4099	102.195	C5H10S	1-ethylcyclopropane-1-thiol	16	6	InChI=1S/C5H10S/c1-2-5(6)3-4-5/h6H,2-4H2,1H3	InChIKey=HSXSFLORVIPLDQ-UHFFFAOYSA-N	122.4	Pred	-45.47	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	124.189	124.888	161.145	199.859	239.961	280.902	322.334	365.132	412.945	460.672	508.268	555.701	602.959	650.032
SC1(CCC1)C	4100	102.195	C5H10S	1-methylcyclobutane-1-thiol	16	6	InChI=1S/C5H10S/c1-5(6)3-2-4-5/h6H,2-4H2,1H3	InChIKey=ZPTOSKFJWQTRSZ-UHFFFAOYSA-N	124.52	Pred	-46.61	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	89.425	90.147	127.665	167.713	209.177	251.5	294.326	338.515	387.725	436.851	485.849	534.684	583.339	631.815
CC1C(C)(C)S1	4101	102.195	C5H10S	2,2,3-trimethylthiirane	16	6	InChI=1S/C5H10S/c1-4-5(2,3)6-4/h4H,1-3H3	InChIKey=TWNJQGQIVBDVAB-UHFFFAOYSA-N	98.81	Pred	-33.98	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	83.318	84.024	120.478	159.36	199.624	240.732	282.342	325.316	373.312	421.23	469.021	516.653	564.11	611.379
CC1(C)SCC1	4102	102.195	C5H10S	2,2-dimethylthietane	16	6	InChI=1S/C5H10S/c1-5(2)3-4-6-5/h3-4H2,1-2H3	InChIKey=OJMSFYDWZDKGJI-UHFFFAOYSA-N	107.92	Pred	-30.96	Pred	Y	(Crump 1980, DNP 2017)	5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	70.53	71.248	108.494	148.292	189.533	231.643	274.275	318.286	367.324	416.291	465.123	513.809	562.322	610.646
CC1SCC1C	4103	102.195	C5H10S	2,3-dimethylthietane	16	6	InChI=1S/C5H10S/c1-4-3-6-5(4)2/h4-5H,3H2,1-2H3	InChIKey=UOELDFAOGQTJNM-UHFFFAOYSA-N	113.54	Pred	-43.39	Pred	Y	(Brinck et al. 1983, DNP 2017)	5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	77.707	78.427	115.873	155.911	197.421	239.831	282.774	327.108	376.48	425.79	474.97	524.005	572.868	621.552
CC1CC(C)S1	4104	102.195	C5H10S	2,4-dimethylthietane	16	6	InChI=1S/C5H10S/c1-4-3-5(2)6-4/h4-5H,3H2,1-2H3	InChIKey=PCMVFKBBCXWSNV-UHFFFAOYSA-N	113.54	Pred	-43.39	Pred	Y	(Brinck et al. 1983)	5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	74.684	75.418	113.521	154.228	196.426	239.533	283.185	328.234	378.321	428.344	478.256	528.014	577.607	627.013
SCCC1CC1	4105	102.195	C5H10S	2-cyclopropylethane-1-thiol	16	6	InChI=1S/C5H10S/c6-4-3-5-1-2-5/h5-6H,1-4H2	InChIKey=GDAJGCSABQAVRD-UHFFFAOYSA-N	134.5	Pred	-53.89	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	134.34	135.04	171.317	210.156	250.443	291.605	333.283	376.344	424.43	472.444	520.326	568.058	615.617	662.989
CC1(CC)CS1	4106	102.195	C5H10S	2-ethyl-2-methylthiirane	16	6	InChI=1S/C5H10S/c1-3-5(2)4-6-5/h3-4H2,1-2H3	InChIKey=XIVQIMJXNTVZJM-UHFFFAOYSA-N	105.74	Pred	-29.84	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	113.879	114.569	150.316	188.551	228.207	268.721	309.747	352.15	399.579	446.934	494.158	541.231	588.126	634.841
CC1C(CC)S1	4107	102.195	C5H10S	2-ethyl-3-methylthiirane	16	6	InChI=1S/C5H10S/c1-3-5-4(2)6-5/h4-5H,3H2,1-2H3	InChIKey=SCWFWJLERFGUSI-UHFFFAOYSA-N	111.38	Pred	-42.26	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	116.103	116.797	152.905	191.542	231.634	272.614	314.126	357.026	404.963	452.834	500.584	548.176	595.61	642.858
CCC1SCC1	4108	102.195	C5H10S	2-ethylthietane	16	6	InChI=1S/C5H10S/c1-2-5-3-4-6-5/h5H,2-4H2,1H3	InChIKey=JCJPIHHXZBZISN-UHFFFAOYSA-N	120.32	Pred	-39.29	Pred	Y	(Crump 1980)	5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	82.766	83.476	120.512	160.216	201.438	243.586	286.294	330.406	379.56	428.663	477.641	526.483	575.157	623.649
CC/C(C)=C/S	4109	102.195	C5H10S	2-methylbut-1-ene-1-thiol	16	6	InChI=1S/C5H10S/c1-3-5(2)4-6/h4,6H,3H2,1-2H3	InChIKey=JNZXLHOIKNISCY-UHFFFAOYSA-N	131.42	Pred	-73.28	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	68.025	68.699	103.592	140.866	179.497	218.957	258.906	300.23	346.563	392.824	438.95	484.917	530.706	576.312
SCC(C=C)C	4110	102.195	C5H10S	2-methylbut-3-ene-1-thiol	16	6	InChI=1S/C5H10S/c1-3-5(2)4-6/h3,5-6H,1,4H2,2H3	InChIKey=RYHDBGRZBVURSR-UHFFFAOYSA-N	114.94	Pred	-76.95	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	111.055	111.729	146.637	183.95	222.628	262.135	302.139	343.508	389.89	436.201	482.375	528.399	574.238	619.9
SC(C)(C=C)C	4111	102.195	C5H10S	2-methylbut-3-ene-2-thiol	16	6	InChI=1S/C5H10S/c1-4-5(2,3)6/h4,6H,1H2,2-3H3	InChIKey=ZHGUYOQLAGSRGI-UHFFFAOYSA-N	105.57	Pred	-70.98	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	95.304	95.991	131.587	169.458	208.616	248.557	288.956	330.696	377.438	424.093	470.602	516.951	563.115	609.093
SC1CCC1C	4112	102.195	C5H10S	2-methylcyclobutane-1-thiol	16	6	InChI=1S/C5H10S/c1-4-2-3-5(4)6/h4-6H,2-3H2,1H3	InChIKey=OFCXQPNAVNZCIL-UHFFFAOYSA-N	129.98	Pred	-59.09	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	95.31	96.027	133.325	173.197	214.526	256.729	299.455	343.562	392.691	441.753	490.678	539.454	588.051	636.471
CC1SCCC1	4113	102.195	C5H10S	2-methyltetrahydrothiophene	16	6	InChI=1S/C5H10S/c1-5-3-2-4-6-5/h5H,2-4H2,1H3	InChIKey=AJPGNQYBSTXCJE-UHFFFAOYSA-N	134	Exp	-100.7	Exp	Y	(Wijaya et al. 2005)	5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	43.851	44.571	82.239	122.609	164.533	207.401	250.839	295.69	345.601	395.455	445.19	494.788	544.219	593.478
CCCC1CS1	4114	102.195	C5H10S	2-propylthiirane	16	6	InChI=1S/C5H10S/c1-2-3-5-4-6-5/h5H,2-4H2,1H3	InChIKey=DIAQTKBIHIIKFJ-UHFFFAOYSA-N	118.18	Pred	-38.16	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	126.732	127.427	163.632	202.435	242.719	283.909	325.637	368.768	416.934	465.04	513.022	560.863	608.534	656.025
CC1(C)CSC1	4115	102.195	C5H10S	3,3-dimethylthietane	16	6	InChI=1S/C5H10S/c1-5(2)3-6-4-5/h3-4H2,1-2H3	InChIKey=RPRIYERFOHERFT-UHFFFAOYSA-N	107.92	Pred	-30.96	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	83.191	83.927	122.119	162.841	204.987	247.993	291.511	336.396	386.303	436.133	485.835	535.377	584.748	633.931
CCC1CSC1	4116	102.195	C5H10S	3-ethylthietane	16	6	InChI=1S/C5H10S/c1-2-5-3-6-4-5/h5H,2-4H2,1H3	InChIKey=YWCONSKQUWCRKV-UHFFFAOYSA-N	120.32	Pred	-39.29	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	89.188	89.906	127.335	167.42	209.024	251.545	294.61	339.084	388.599	438.049	487.384	536.569	585.584	634.424
SCC=C(C)C	4117	102.195	C5H10S	3-methylbut-2-ene-1-thiol	16	6	InChI=1S/C5H10S/c1-5(2)3-4-6/h3,6H,4H2,1-2H3	InChIKey=GYDPOKGOQFTYGW-UHFFFAOYSA-N	131.42	Pred	-73.28	Pred	Y	(The Good Scents Company)	5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	70.185	70.818	103.698	138.946	175.533	212.945	250.843	290.104	334.374	378.562	422.62	466.511	510.238	553.772
CC1CSCC1	4118	102.195	C5H10S	3-methyltetrahydrothiophene	16	6	InChI=1S/C5H10S/c1-5-2-3-6-4-5/h5H,2-4H2,1H3	InChIKey=DLABLFPCTXRQMY-UHFFFAOYSA-N	139	Exp	-40.43	Pred	Y	(Schultz et al. 1988)	5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	48.03	48.76	86.72	127.376	169.564	212.686	256.372	301.462	351.606	401.688	451.65	501.471	551.128	600.607
CCSCC=C	4119	102.195	C5H10S	allyl(ethyl)sulfane	16	6	InChI=1S/C5H10S/c1-3-5-6-4-2/h3H,1,4-5H2,2H3	InChIKey=NOJXPGXFDASWEI-UHFFFAOYSA-N	115	Pred	-70.46	Pred	Y	(Gu et al. 2013)	5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	113.201	113.843	147.142	182.866	219.973	257.93	296.388	336.22	381.079	425.86	470.516	515.025	559.353	603.503
CSC=CCC	4120	102.195	C5H10S	but-1-en-1-yl(methyl)sulfane	16	6	InChI=1S/C5H10S/c1-3-4-5-6-2/h4-5H,3H2,1-2H3	InChIKey=QOKMHYUWJKXWOV-UHFFFAOYSA-N	123.92	Pred	-69.52	Pred	Y	(Wishart et al. 2013)	5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	93.065	93.712	127.237	163.153	200.432	238.542	277.154	317.13	362.133	407.057	451.852	496.492	540.955	585.242
CSC(CC)=C	4121	102.195	C5H10S	but-1-en-2-yl(methyl)sulfane	16	6	InChI=1S/C5H10S/c1-4-5(2)6-3/h2,4H2,1,3H3	InChIKey=PXKXRQFWEFHSIM-UHFFFAOYSA-N	108.57	Pred	-79.32	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	98.562	99.212	132.952	169.035	206.451	244.676	283.38	323.443	368.516	413.515	458.371	503.065	547.591	591.929
CSC(C)=CC	4122	102.195	C5H10S	but-2-en-2-yl(methyl)sulfane	16	6	InChI=1S/C5H10S/c1-4-5(2)6-3/h4H,1-3H3	InChIKey=QNVBGPSBNWCBMA-UHFFFAOYSA-N	117.57	Pred	-78.35	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	75.179	75.8	107.907	142.315	178.046	214.575	251.58	289.939	333.308	376.594	419.744	462.735	505.542	548.171
CSCCC=C	4123	102.195	C5H10S	but-3-en-1-yl(methyl)sulfane	16	6	InChI=1S/C5H10S/c1-3-4-5-6-2/h3H,1,4-5H2,2H3	InChIKey=KTYYHDZDBJAYQT-UHFFFAOYSA-N	115	Pred	-70.46	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	118.17	118.82	152.496	188.59	226.058	264.367	303.179	343.357	388.56	433.68	478.681	523.515	568.182	612.669
CSC(C=C)C	4124	102.195	C5H10S	but-3-en-2-yl(methyl)sulfane	16	6	InChI=1S/C5H10S/c1-4-5(2)6-3/h4-5H,1H2,2-3H3	InChIKey=DFVQQQQGRDQNEN-UHFFFAOYSA-N	100.7	Pred	-82.14	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	108.796	109.447	143.273	179.437	216.934	255.232	294.018	334.156	379.306	424.372	469.304	514.08	558.679	603.096
CSC1CCC1	4125	102.195	C5H10S	cyclobutyl(methyl)sulfane	16	6	InChI=1S/C5H10S/c1-6-5-3-2-4-5/h5H,2-4H2,1H3	InChIKey=ZDVIAJYFDIKPJG-UHFFFAOYSA-N	122.85	Pred	-60.08	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	110.027	110.722	147.01	185.893	226.236	267.463	309.212	352.346	400.5	448.581	496.54	544.346	591.972	639.423
SCC1CCC1	4126	102.195	C5H10S	cyclobutylmethanethiol	16	6	InChI=1S/C5H10S/c6-4-5-2-1-3-5/h5-6H,1-4H2	InChIKey=BSEUUPXORXVBTB-UHFFFAOYSA-N	136.57	Pred	-55.04	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	105.377	106.099	143.767	184.084	225.899	268.622	311.878	356.525	406.204	455.816	505.308	554.643	603.811	652.791
SC1CCCC1	4127	102.195	C5H10S	cyclopentanethiol	16	6	InChI=1S/C5H10S/c6-5-3-1-2-4-5/h5-6H,1-4H2	InChIKey=WVDYBOADDMMFIY-UHFFFAOYSA-N	132.1	Exp	-56.2	Pred	Y	(DNP 2017)	5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	56.269	56.968	93.446	132.649	173.416	215.133	257.419	301.117	349.867	398.567	447.147	495.587	543.859	591.952
CCSC1CC1	4128	102.195	C5H10S	cyclopropyl(ethyl)sulfane	16	6	InChI=1S/C5H10S/c1-2-6-5-3-4-5/h5H,2-4H2,1H3	InChIKey=VACFILPDVRMFOB-UHFFFAOYSA-N	120.72	Pred	-58.94	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	134.311	134.979	169.696	206.927	245.586	285.103	325.133	366.536	412.966	459.316	505.547	551.614	597.511	643.225
CCSC=CC	4129	102.195	C5H10S	ethyl(prop-1-en-1-yl)sulfane	16	6	InChI=1S/C5H10S/c1-3-5-6-4-2/h3,5H,4H2,1-2H3	InChIKey=GBUNXBFHVUCURS-UHFFFAOYSA-N	123.92	Pred	-69.52	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	91.157	91.808	125.552	161.687	199.195	237.546	276.395	316.619	361.869	407.045	452.091	496.986	541.708	586.248
CCSC(C)=C	4130	102.195	C5H10S	ethyl(prop-1-en-2-yl)sulfane	16	6	InChI=1S/C5H10S/c1-4-6-5(2)3/h2,4H2,1,3H3	InChIKey=RBKMVLJKURSLIJ-UHFFFAOYSA-N	108.57	Pred	-79.32	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	85.95	86.58	119.279	154.333	190.733	227.951	265.658	304.727	348.809	392.818	436.689	480.405	523.947	567.303
CC(SC=C)C	4131	102.195	C5H10S	isopropyl(vinyl)sulfane	16	6	InChI=1S/C5H10S/c1-4-6-5(2)3/h4-5H,1H2,2-3H3	InChIKey=KENPNZJNGZPRCQ-UHFFFAOYSA-N	100.7	Pred	-82.14	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	101.587	102.25	136.619	173.347	211.42	250.318	289.709	330.459	376.228	421.918	467.477	512.879	558.112	603.157
CSC1(CC1)C	4132	102.195	C5H10S	methyl(1-methylcyclopropyl)sulfane	16	6	InChI=1S/C5H10S/c1-5(6-2)3-4-5/h3-4H2,1-2H3	InChIKey=URSJKCJAEGGYIQ-UHFFFAOYSA-N	108.33	Pred	-50.61	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	129.393	130.077	165.602	203.523	242.792	282.872	323.421	365.325	412.235	459.054	505.734	552.25	598.592	644.739
C=C(C)CSC	4133	102.195	C5H10S	methyl(2-methylallyl)sulfane	16	6	InChI=1S/C5H10S/c1-5(2)4-6-3/h1,4H2,2-3H3	InChIKey=OFSJHBMVJFGCIG-UHFFFAOYSA-N	108.57	Pred	-79.32	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	94.001	94.657	128.679	165.041	202.72	241.196	280.145	320.446	365.749	410.971	456.054	500.969	545.712	590.259
CSC=C(C)C	4134	102.195	C5H10S	methyl(2-methylprop-1-en-1-yl)sulfane	16	6	InChI=1S/C5H10S/c1-5(2)4-6-3/h4H,1-3H3	InChIKey=COQOFJMYYXLQHT-UHFFFAOYSA-N	117.57	Pred	-78.35	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	79.64	80.298	114.407	150.837	188.583	227.133	266.155	306.528	351.918	397.218	442.378	487.382	532.211	576.846
SC(C=C)CC	4135	102.195	C5H10S	pent-1-ene-3-thiol	16	6	InChI=1S/C5H10S/c1-3-5(6)4-2/h3,5-6H,1,4H2,2H3	InChIKey=MBIVNZOYMUFRNU-UHFFFAOYSA-N	114.94	Pred	-76.95	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	100.004	100.682	135.896	173.515	212.505	252.331	292.661	334.364	381.079	427.729	474.246	520.607	566.795	612.798
SCCCC=C	4136	102.195	C5H10S	pent-4-ene-1-thiol	16	6	InChI=1S/C5H10S/c1-2-3-4-5-6/h2,6H,1,3-5H2	InChIKey=FIAIUXDEJBAZET-UHFFFAOYSA-N	128.91	Pred	-65.37	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	111.227	111.895	146.752	184.109	222.891	262.551	302.728	344.294	390.893	437.421	483.826	530.082	576.169	622.069
SC(CC=C)C	4137	102.195	C5H10S	pent-4-ene-2-thiol	16	6	InChI=1S/C5H10S/c1-3-4-5(2)6/h3,5-6H,1,4H2,2H3	InChIKey=QOVCAIBLIAHBDB-UHFFFAOYSA-N	114.94	Pred	-76.95	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	103.492	104.159	138.79	175.811	214.205	253.436	293.156	334.245	380.354	426.384	472.288	518.033	563.599	608.989
CCCSC=C	4138	102.195	C5H10S	propyl(vinyl)sulfane	16	6	InChI=1S/C5H10S/c1-3-5-6-4-2/h4H,2-3,5H2,1H3	InChIKey=HWRMMWBUMQCMJK-UHFFFAOYSA-N	115	Pred	-70.46	Pred	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	109.509	110.168	144.384	181.055	219.131	258.07	297.524	338.36	384.223	430.023	475.692	521.217	566.57	611.741
C1CCCCS1	4139	102.195	C5H10S	tetrahydro-2H-thiopyran	16	6	InChI=1S/C5H10S/c1-2-4-6-5-3-1/h1-5H2	InChIKey=YPWFISCTZQNZAU-UHFFFAOYSA-N	141.8	Exp	19	Exp	N		5	10	0	0	0	0	0	0	0	0	0	0	1	0	0	52.448	53.224	93.709	136.989	181.867	227.717	274.157	322.032	374.955	427.841	480.613	533.248	585.725	638.022
CC[Si]1(O)CC1	4140	102.208	C4H10OSi	1-ethylsiliran-1-ol	16	6	InChI=1S/C4H10OSi/c1-2-6(5)3-4-6/h5H,2-4H2,1H3	InChIKey=NRQHZVWYTLUONW-UHFFFAOYSA-N	111.04	Pred	-5.89	Pred	N		4	10	0	0	0	0	0	0	0	0	1	0	0	0	1	-252.96	-252.124	-209.186	-164.73	-119.401	-73.587	-27.533	18.596	64.704	110.711	156.585	202.286	247.818	293.16
C[Si]1(OC)CC1	4141	102.208	C4H10OSi	1-methoxy-1-methylsilirane	16	6	InChI=1S/C4H10OSi/c1-5-6(2)3-4-6/h3-4H2,1-2H3	InChIKey=LFTBSIIQEHIUDH-UHFFFAOYSA-N	40.82	Pred	-45.69	Pred	N		4	10	0	0	0	0	0	0	0	0	1	0	0	0	1	-192.23	-191.385	-147.966	-103.023	-57.193	-10.864	35.715	82.374	129.013	175.556	221.959	268.201	314.272	360.156
C[Si]1(O)CCC1	4142	102.208	C4H10OSi	1-methylsiletan-1-ol	16	6	InChI=1S/C4H10OSi/c1-6(5)3-2-4-6/h5H,2-4H2,1H3	InChIKey=KTBAPAWKVZNRAA-UHFFFAOYSA-N	113.2	Pred	-7.02	Pred	N		4	10	0	0	0	0	0	0	0	0	1	0	0	0	1	-273.869	-272.99	-228.115	-181.698	-134.41	-86.636	-38.633	9.446	57.493	105.438	153.24	200.874	248.334	295.597
C[Si](C=C)(O)C	4143	102.208	C4H10OSi	dimethyl(vinyl)silanol	16	6	InChI=1S/C4H10OSi/c1-4-6(2,3)5/h4-5H,1H2,2-3H3	InChIKey=VEJBQZZDVYDUHU-UHFFFAOYSA-N	114.34	Pred	-59.15	Pred	N		4	10	0	0	0	0	0	0	0	0	1	0	0	0	1	-271.758	-270.945	-229.341	-186.49	-142.93	-98.984	-54.861	-10.706	33.394	77.379	121.208	164.861	208.33	251.605
C[Si](C)(CC)C	4144	102.252	C5H14Si	ethyltrimethylsilane	20	6	InChI=1S/C5H14Si/c1-5-6(2,3)4/h5H2,1-4H3	InChIKey=UKAJDOBPPOAZSS-UHFFFAOYSA-N	62	Exp	-103.17	Pred	N		5	14	0	0	0	0	0	0	0	0	0	0	0	0	1	-30.444	-29.363	25.982	83.36	141.933	201.194	260.786	320.497	380.182	439.73	499.092	558.219	617.102	675.72
OC(Cl)(F)(F)	4145	102.465	CHClF2O	chlorodifluoromethanol	6	5	InChI=1S/CHClF2O/c2-1(3,4)5/h5H	InChIKey=NSQGNZDVOPOVGX-UHFFFAOYSA-N	39.21	Pred	-84.28	Pred	N		1	1	0	0	0	1	2	0	0	0	1	0	0	0	0	-637.884	-637.517	-618.994	-600.373	-581.731	-563.121	-544.554	-526.049	-507.611	-489.241	-470.944	-452.717	-434.551	-416.455
C(Cl)#C(C#CF)	4146	102.492	C4ClF	1-chloro-4-fluorobuta-1,3-diyne	6	6	InChI=1S/C4ClF/c5-3-1-2-4-6	InChIKey=IIAITRGUEIFYNM-UHFFFAOYSA-N	97.26	Pred	23.76	Pred	N		4	0	0	0	0	1	1	0	0	0	0	0	0	0	0	300.231	300.107	293.693	286.926	279.978	272.96	265.933	258.913	251.932	244.989	238.083	231.218	224.395	217.62
C#CC(CCl)=O	4147	102.517	C4H3ClO	1-chlorobut-3-yn-2-one	9	6	InChI=1S/C4H3ClO/c1-2-4(6)3-5/h1H,3H2	InChIKey=NCEGXMIHDHYTNC-UHFFFAOYSA-N	142.3	Pred	-21.04	Pred	N		4	3	0	0	0	1	0	0	0	0	1	0	0	0	0	79.847	80.037	89.848	99.991	110.349	120.844	131.428	142.061	152.717	163.371	174.012	184.639	195.24	205.81
ClC(C1=CO1)=C	4148	102.517	C4H3ClO	2-(1-chlorovinyl)oxirene	9	6	InChI=1S/C4H3ClO/c1-3(5)4-2-6-4/h2H,1H2	InChIKey=WROOKULAMMSBIO-UHFFFAOYSA-N	94.4	Pred	-60.32	Pred	N		4	3	0	0	0	1	0	0	0	0	1	0	0	0	0	230.647	230.846	241.092	251.619	262.309	273.105	283.962	294.848	305.742	316.625	327.484	338.318	349.117	359.88
ClC=CC1=CO1	4149	102.517	C4H3ClO	2-(2-chlorovinyl)oxirene	9	6	InChI=1S/C4H3ClO/c5-2-1-4-3-6-4/h1-3H	InChIKey=XIXQCSQRFFTQDA-UHFFFAOYSA-N	110.09	Pred	-50.41	Pred	N		4	3	0	0	0	1	0	0	0	0	1	0	0	0	0	234.034	234.238	244.636	255.353	266.262	277.298	288.407	299.552	310.715	321.873	333.005	344.117	355.201	366.245
ClC#CC1CO1	4150	102.517	C4H3ClO	2-(chloroethynyl)oxirane	9	6	InChI=1S/C4H3ClO/c5-2-1-4-3-6-4/h4H,3H2	InChIKey=GUJQLFKYQAHMAZ-UHFFFAOYSA-N	112	Pred	-3.03	Pred	N		4	3	0	0	0	1	0	0	0	0	1	0	0	0	0	216.135	216.346	227.291	238.666	250.301	262.116	274.042	286.03	298.054	310.089	322.118	334.13	346.122	358.089
ClC1(C#C)CO1	4151	102.517	C4H3ClO	2-chloro-2-ethynyloxirane	9	6	InChI=1S/C4H3ClO/c1-2-4(5)3-6-4/h1H,3H2	InChIKey=YAIAXQPMEMHOMU-UHFFFAOYSA-N	92.56	Pred	-26.32	Pred	N		4	3	0	0	0	1	0	0	0	0	1	0	0	0	0	190.695	190.919	202.313	214.055	226.002	238.076	250.229	262.424	274.633	286.842	299.026	311.194	323.328	335.44
ClC1C(C#C)O1	4152	102.517	C4H3ClO	2-chloro-3-ethynyloxirane	9	6	InChI=1S/C4H3ClO/c1-2-3-4(5)6-3/h1,3-4H	InChIKey=VYFGNLPMALGYEH-UHFFFAOYSA-N	111.29	Pred	-34.92	Pred	N		4	3	0	0	0	1	0	0	0	0	1	0	0	0	0	192.838	193.059	204.362	216.049	227.968	240.029	252.17	264.362	276.564	288.774	300.964	313.126	325.269	337.381
ClC(O1)=C1C=C	4153	102.517	C4H3ClO	2-chloro-3-vinyloxirene	9	6	InChI=1S/C4H3ClO/c1-2-3-4(5)6-3/h2H,1H2	InChIKey=FUWUOQJNOJRYGM-UHFFFAOYSA-N	98.92	Pred	-45.76	Pred	N		4	3	0	0	0	1	0	0	0	0	1	0	0	0	0	218.946	219.138	228.901	238.938	249.138	259.451	269.818	280.213	290.612	300.992	311.35	321.667	331.956	342.208
ClC1CC2=C1O2	4154	102.517	C4H3ClO	2-chloro-5-oxabicyclo[2.1.0]pent-1(4)-ene	9	6	InChI=1S/C4H3ClO/c5-2-1-3-4(2)6-3/h2H,1H2	InChIKey=AQYVIWWMOMKTPV-UHFFFAOYSA-N	117.56	Pred	-28.71	Pred	N		4	3	0	0	0	1	0	0	0	0	1	0	0	0	0	297.022	297.24	308.301	319.745	331.39	343.151	354.971	366.808	378.638	390.45	402.228	413.963	425.661	437.317
O=CC(C#C)Cl	4155	102.517	C4H3ClO	2-chlorobut-3-ynal	9	6	InChI=1S/C4H3ClO/c1-2-4(5)3-6/h1,3-4H	InChIKey=QBJDTGGRJNAURU-UHFFFAOYSA-N	129.47	Pred	-36.25	Pred	N		4	3	0	0	0	1	0	0	0	0	1	0	0	0	0	85.429	85.618	95.306	105.317	115.522	125.867	136.293	146.765	157.25	167.748	178.226	188.683	199.113	209.521
C(=O)C#C(CCl)	4156	102.517	C4H3ClO	4-chlorobut-2-ynal	9	6	InChI=1S/C4H3ClO/c5-3-1-2-4-6/h4H,3H2	InChIKey=DTVGNMVNCZMWGX-UHFFFAOYSA-N	163.26	Pred	10.68	Pred	N		4	3	0	0	0	1	0	0	0	0	1	0	0	0	0	88.48	88.675	98.85	109.414	120.232	131.231	142.342	153.518	164.736	175.962	187.185	198.394	209.583	220.753
ClC#CC(C)=O	4157	102.517	C4H3ClO	4-chlorobut-3-yn-2-one	9	6	InChI=1S/C4H3ClO/c1-4(6)2-3-5/h1H3	InChIKey=OKRLZZKJPQKAII-UHFFFAOYSA-N	123.98	Pred	3.18	Pred	N		4	3	0	0	0	1	0	0	0	0	1	0	0	0	0	88.589	88.769	97.905	107.342	116.987	126.772	136.652	146.589	156.552	166.524	176.49	186.438	196.365	206.261
O=CCC#CCl	4158	102.517	C4H3ClO	4-chlorobut-3-ynal	9	6	InChI=1S/C4H3ClO/c5-3-1-2-4-6/h4H,2H2	InChIKey=XWZCZXLMHGPRQV-UHFFFAOYSA-N	137.27	Pred	3.1	Pred	N		4	3	0	0	0	1	0	0	0	0	1	0	0	0	0	102.575	102.77	112.655	122.898	133.379	144.024	154.775	165.59	176.442	187.31	198.164	209.006	219.829	230.622
ClC(C)=C1CC1	4159	102.561	C5H7Cl	(1-chloroethylidene)cyclopropane	13	6	InChI=1S/C5H7Cl/c1-4(6)5-2-3-5/h2-3H2,1H3	InChIKey=ZVMFYPZNVOABPR-UHFFFAOYSA-N	91.8	Pred	-69.3	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	154.098	154.624	181.807	210.142	239.189	268.676	298.421	328.293	358.215	388.129	417.987	447.778	477.487	507.092
ClC(C1CC1)=C	4160	102.561	C5H7Cl	(1-chlorovinyl)cyclopropane	13	6	InChI=1S/C5H7Cl/c1-4(6)5-2-3-5/h5H,1-3H2	InChIKey=DMBZMYSIZIVDDT-UHFFFAOYSA-N	79.56	Pred	-81.06	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	143.543	144.03	169.029	195.23	222.156	249.529	277.155	304.914	332.723	360.527	388.271	415.946	443.539	471.033
ClCC=C1CC1	4161	102.561	C5H7Cl	(2-chloroethylidene)cyclopropane	13	6	InChI=1S/C5H7Cl/c6-4-3-5-1-2-5/h3H,1-2,4H2	InChIKey=BZRMFHWUVADYFY-UHFFFAOYSA-N	126.17	Pred	-52.29	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	167.76	168.277	194.921	222.777	251.38	280.449	309.773	339.238	368.759	398.274	427.736	457.128	486.44	515.647
ClC=CC1CC1	4162	102.561	C5H7Cl	(2-chlorovinyl)cyclopropane	13	6	InChI=1S/C5H7Cl/c6-4-3-5-1-2-5/h3-5H,1-2H2	InChIKey=JUSAFNWPOIALDX-UHFFFAOYSA-N	95.62	Pred	-71.05	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	161.154	161.674	188.626	216.818	245.771	275.194	304.891	334.731	364.628	394.52	424.368	454.143	483.837	513.438
ClC=C1CCC1	4163	102.561	C5H7Cl	(chloromethylene)cyclobutane	13	6	InChI=1S/C5H7Cl/c6-4-5-2-1-3-5/h4H,1-3H2	InChIKey=PLEJDAZDTNDENF-UHFFFAOYSA-N	100.61	Pred	-61.51	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	126.647	127.188	155.076	184.267	214.246	244.712	275.462	306.352	337.304	368.253	399.158	429.994	460.743	491.397
ClC(C)C1=CC1	4164	102.561	C5H7Cl	1-(1-chloroethyl)cycloprop-1-ene	13	6	InChI=1S/C5H7Cl/c1-4(6)5-2-3-5/h2,4H,3H2,1H3	InChIKey=RNNURGBTFAFFEN-UHFFFAOYSA-N	97	Pred	-66.85	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	221.561	222.068	248.07	275.184	302.973	331.182	359.626	388.189	416.786	445.37	473.896	502.35	530.707	558.964
ClCCC1=CC1	4165	102.561	C5H7Cl	1-(2-chloroethyl)cycloprop-1-ene	13	6	InChI=1S/C5H7Cl/c6-4-3-5-1-2-5/h1H,2-4H2	InChIKey=PSLSKTCAOINYEC-UHFFFAOYSA-N	124.13	Pred	-51.42	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	230.521	230.993	255.569	281.333	307.831	334.781	361.979	389.317	416.707	444.079	471.402	498.652	525.819	552.883
CC(C1)=C1CCl	4166	102.561	C5H7Cl	1-(chloromethyl)-2-methylcycloprop-1-ene	13	6	InChI=1S/C5H7Cl/c1-4-2-5(4)3-6/h2-3H2,1H3	InChIKey=WVYKKVBJDAHNGE-UHFFFAOYSA-N	122.15	Pred	-45.75	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	214.138	214.613	239.267	265.04	291.507	318.405	345.547	372.819	400.132	427.439	454.685	481.867	508.95	535.941
ClCC1=CC1C	4167	102.561	C5H7Cl	1-(chloromethyl)-3-methylcycloprop-1-ene	13	6	InChI=1S/C5H7Cl/c1-4-2-5(4)3-6/h2,4H,3H2,1H3	InChIKey=QDXVCYWHNKSVIT-UHFFFAOYSA-N	117.4	Pred	-55.51	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	228.271	228.765	254.284	280.93	308.272	336.048	364.061	392.201	420.383	448.553	476.665	504.703	532.65	560.497
ClCC1=CCC1	4168	102.561	C5H7Cl	1-(chloromethyl)cyclobut-1-ene	13	6	InChI=1S/C5H7Cl/c6-4-5-2-1-3-5/h2H,1,3-4H2	InChIKey=KODVKVCKJFXBIK-UHFFFAOYSA-N	126.25	Pred	-52.57	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	160.969	161.496	188.778	217.341	246.691	276.519	306.617	336.856	367.147	397.435	427.674	457.84	487.919	517.896
ClC1(C=C)CC1	4169	102.561	C5H7Cl	1-chloro-1-vinylcyclopropane	13	6	InChI=1S/C5H7Cl/c1-2-5(6)3-4-5/h2H,1,3-4H2	InChIKey=OGRIMNJXXDGROB-UHFFFAOYSA-N	75.44	Pred	-63.33	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	158.134	158.666	186.062	214.616	243.878	273.577	303.52	333.592	363.705	393.806	423.856	453.833	483.713	513.5
ClC(C1C)=C1C	4170	102.561	C5H7Cl	1-chloro-2,3-dimethylcycloprop-1-ene	13	6	InChI=1S/C5H7Cl/c1-3-4(2)5(3)6/h3H,1-2H3	InChIKey=ZEUOKIORDUSZSF-UHFFFAOYSA-N	87.13	Pred	-58.09	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	233.377	233.865	259.022	285.238	312.121	339.425	366.962	394.632	422.338	450.035	477.674	505.235	532.711	560.083
ClC(C1)=C1CC	4171	102.561	C5H7Cl	1-chloro-2-ethylcycloprop-1-ene	13	6	InChI=1S/C5H7Cl/c1-2-4-3-5(4)6/h2-3H2,1H3	InChIKey=OQNOGPOEWSCKIJ-UHFFFAOYSA-N	94.2	Pred	-53.9	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	244.776	245.275	271.064	298.003	325.659	353.763	382.13	410.632	439.188	467.738	496.236	524.658	553.001	581.253
CC=C1CC1Cl	4172	102.561	C5H7Cl	1-chloro-2-ethylidenecyclopropane	13	6	InChI=1S/C5H7Cl/c1-2-4-3-5(4)6/h2,5H,3H2,1H3	InChIKey=LWUYQKMKXIRANR-UHFFFAOYSA-N	106.62	Pred	-60.12	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	163.238	163.727	188.911	215.243	242.277	269.744	297.461	325.306	353.197	381.073	408.899	436.648	464.309	491.871
ClC=C(C=C)C	4173	102.561	C5H7Cl	1-chloro-2-methylbuta-1,3-diene	13	6	InChI=1S/C5H7Cl/c1-3-5(2)4-6/h3-4H,1H2,2H3	InChIKey=ITQIRXSIZVCCPM-UHFFFAOYSA-N	82.97	Pred	-91.57	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	124.697	125.206	151.427	178.751	206.769	235.227	263.938	292.782	321.678	350.574	379.41	408.185	436.866	465.459
ClC(CC1)=C1C	4174	102.561	C5H7Cl	1-chloro-2-methylcyclobut-1-ene	13	6	InChI=1S/C5H7Cl/c1-4-2-3-5(4)6/h2-3H2,1H3	InChIKey=OIGJROXACQQGOA-UHFFFAOYSA-N	96.42	Pred	-55.02	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	153.81	154.336	181.503	209.891	239.02	268.615	298.468	328.463	358.508	388.548	418.536	448.456	478.283	508.015
C=C1CCC1Cl	4175	102.561	C5H7Cl	1-chloro-2-methylenecyclobutane	13	6	InChI=1S/C5H7Cl/c1-4-2-3-5(4)6/h5H,1-3H2	InChIKey=JEVGQMFBYJGRJF-UHFFFAOYSA-N	99.66	Pred	-62.25	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	127.321	127.865	156.021	185.449	215.639	246.302	277.229	308.295	339.416	370.526	401.584	432.58	463.479	494.292
ClC1C(C=C)C1	4176	102.561	C5H7Cl	1-chloro-2-vinylcyclopropane	13	6	InChI=1S/C5H7Cl/c1-2-4-3-5(4)6/h2,4-5H,1,3H2	InChIKey=JSXCPVLFJYEILA-UHFFFAOYSA-N	94.66	Pred	-71.79	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	168.042	168.576	196.105	224.839	254.314	284.248	314.43	344.755	375.122	405.486	435.799	466.039	496.193	526.251
ClC1=CC1(C)C	4177	102.561	C5H7Cl	1-chloro-3,3-dimethylcycloprop-1-ene	13	6	InChI=1S/C5H7Cl/c1-5(2)3-4(5)6/h3H,1-2H3	InChIKey=XDEMBFVACUSZAE-UHFFFAOYSA-N	76.22	Pred	-55.58	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	239.777	240.258	264.931	290.635	316.977	343.716	370.671	397.733	424.827	451.899	478.905	505.839	532.677	559.414
ClC1=CC1CC	4178	102.561	C5H7Cl	1-chloro-3-ethylcycloprop-1-ene	13	6	InChI=1S/C5H7Cl/c1-2-4-3-5(4)6/h3-4H,2H2,1H3	InChIKey=KISRANLNAMWJKD-UHFFFAOYSA-N	89.23	Pred	-63.73	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	258.561	259.067	285.097	312.276	340.168	368.501	397.083	425.799	454.563	483.318	512.02	540.653	569.194	597.644
CC(C#CCl)C	4179	102.561	C5H7Cl	1-chloro-3-methylbut-1-yne	13	6	InChI=1S/C5H7Cl/c1-5(2)3-4-6/h5H,1-2H3	InChIKey=RAMYDLMWLUHCHP-UHFFFAOYSA-N	86.93	Pred	-34.47	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	207.509	207.997	233.044	259.133	285.889	313.068	340.49	368.05	395.658	423.266	450.822	478.314	505.723	533.035
C=C(C=CCl)C	4180	102.561	C5H7Cl	1-chloro-3-methylbuta-1,3-diene	13	6	InChI=1S/C5H7Cl/c1-5(2)3-4-6/h3-4H,1H2,2H3	InChIKey=RHCFCHADDXGWJE-UHFFFAOYSA-N	82.97	Pred	-91.57	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	121.957	122.456	148.187	175.029	202.565	230.542	258.771	287.133	315.552	343.964	372.325	400.612	428.82	456.93
CC1CC(Cl)=C1	4181	102.561	C5H7Cl	1-chloro-3-methylcyclobut-1-ene	13	6	InChI=1S/C5H7Cl/c1-4-2-5(6)3-4/h2,4H,3H2,1H3	InChIKey=BSQJSHGJSYMPSJ-UHFFFAOYSA-N	91.47	Pred	-64.84	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	171.383	171.917	199.441	228.182	257.671	287.615	317.818	348.158	378.546	408.925	439.249	469.503	499.667	529.734
C=C1CC(Cl)C1	4182	102.561	C5H7Cl	1-chloro-3-methylenecyclobutane	13	6	InChI=1S/C5H7Cl/c1-4-2-5(6)3-4/h5H,1-3H2	InChIKey=XKUAYUFACLXWBX-UHFFFAOYSA-N	99.66	Pred	-62.25	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	126.608	127.155	155.43	184.975	215.283	246.053	277.092	308.267	339.488	370.706	401.877	432.969	463.975	494.888
CC1CC=C1Cl	4183	102.561	C5H7Cl	1-chloro-4-methylcyclobut-1-ene	13	6	InChI=1S/C5H7Cl/c1-4-2-3-5(4)6/h3-4H,2H2,1H3	InChIKey=JXHQQMFUCZTNLR-UHFFFAOYSA-N	91.47	Pred	-64.84	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	169.3	169.833	197.472	226.334	255.949	286.02	316.352	346.819	377.337	407.846	438.306	468.687	498.985	529.185
ClC12CC1CC2	4184	102.561	C5H7Cl	1-chlorobicyclo[2.1.0]pentane	13	6	InChI=1S/C5H7Cl/c6-5-2-1-4(5)3-5/h4H,1-3H2	InChIKey=SEJWDVQJEBPCIB-UHFFFAOYSA-N	79.25	Pred	-50.61	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	197.801	198.368	227.553	258.069	289.384	321.172	353.23	385.418	417.66	449.889	482.065	514.167	546.178	578.096
ClC1=CCCC1	4185	102.561	C5H7Cl	1-chlorocyclopent-1-ene	13	6	InChI=1S/C5H7Cl/c6-5-3-1-2-4-5/h3H,1-2,4H2	InChIKey=UJUIJZWQFDQKHO-UHFFFAOYSA-N	100.69	Pred	-61.79	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	80.011	80.559	108.974	138.781	169.452	200.66	232.178	263.872	295.64	327.42	359.165	390.844	422.448	453.957
CCCC#CCl	4186	102.561	C5H7Cl	1-chloropent-1-yne	13	6	InChI=1S/C5H7Cl/c1-2-3-4-5-6/h2-3H2,1H3	InChIKey=UYDVMSBEKRHISS-UHFFFAOYSA-N	101.54	Pred	-22.7	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	208.192	208.673	233.63	259.694	286.472	313.699	341.194	368.834	396.541	424.251	451.915	479.517	507.045	534.478
ClCC#CCC	4187	102.561	C5H7Cl	1-chloropent-2-yne	13	6	InChI=1S/C5H7Cl/c1-2-3-4-5-6/h2,5H2,1H3	InChIKey=JBKXDMAPOZZDCE-UHFFFAOYSA-N	129.17	Pred	-14.64	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	173.294	173.772	198.638	224.628	251.323	278.462	305.873	333.422	361.037	388.647	416.216	443.721	471.152	498.482
CC=CC=CCl	4188	102.561	C5H7Cl	1-chloropenta-1,3-diene	13	6	InChI=1S/C5H7Cl/c1-2-3-4-5-6/h2-5H,1H3	InChIKey=PEUWKAAVXXUTRM-UHFFFAOYSA-N	98.94	Pred	-81.59	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	115.25	115.727	140.29	165.995	192.427	219.327	246.494	273.812	301.193	328.575	355.908	383.184	410.372	437.471
C=CCC=CCl	4189	102.561	C5H7Cl	1-chloropenta-1,4-diene	13	6	InChI=1S/C5H7Cl/c1-2-3-4-5-6/h2,4-5H,1,3H2	InChIKey=KJRJSONXSOLFCU-UHFFFAOYSA-N	89.67	Pred	-82.64	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	135.64	136.137	161.744	188.521	216.024	243.995	272.237	300.623	329.069	357.521	385.923	414.257	442.516	470.681
ClC1C2(C1)CC2	4190	102.561	C5H7Cl	1-chlorospiro[2.2]pentane	13	6	InChI=1S/C5H7Cl/c6-4-3-5(4)1-2-5/h4H,1-3H2	InChIKey=VWBXFHIXJNSBGM-UHFFFAOYSA-N	92.6	Pred	-46.71	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	201.919	202.465	230.693	260.171	290.404	321.093	352.038	383.11	414.231	445.334	476.384	507.359	538.243	569.032
C=C(C=C)CCl	4191	102.561	C5H7Cl	2-(chloromethyl)buta-1,3-diene	13	6	InChI=1S/C5H7Cl/c1-3-5(2)4-6/h3H,1-2,4H2	InChIKey=WOZCYBXTBXAJSA-UHFFFAOYSA-N	102.31	Pred	-84.27	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	129.12	129.63	155.695	182.888	210.783	239.125	267.713	296.444	325.222	354.002	382.72	411.378	439.943	468.419
C=C(C(Cl)=C)C	4192	102.561	C5H7Cl	2-chloro-3-methylbuta-1,3-diene	13	6	InChI=1S/C5H7Cl/c1-4(2)5(3)6/h1,3H2,2H3	InChIKey=PKVRTDNAPQGMGP-UHFFFAOYSA-N	66.61	Pred	-101.67	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	115.716	116.216	141.935	168.712	196.144	223.985	252.056	280.255	308.491	336.711	364.882	392.971	420.976	448.879
ClC1CC2CC21	4193	102.561	C5H7Cl	2-chlorobicyclo[2.1.0]pentane	13	6	InChI=1S/C5H7Cl/c6-5-2-3-1-4(3)5/h3-5H,1-2H2	InChIKey=FTAYSDNRDCABAI-UHFFFAOYSA-N	98.36	Pred	-59.1	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	313.253	313.796	341.772	370.912	400.73	430.949	461.371	491.888	522.412	552.907	583.322	613.641	643.861	673.963
CC=CC(Cl)=C	4194	102.561	C5H7Cl	2-chloropenta-1,3-diene	13	6	InChI=1S/C5H7Cl/c1-3-4-5(2)6/h3-4H,2H2,1H3	InChIKey=GEZFAYOYZLUQKV-UHFFFAOYSA-N	82.97	Pred	-91.57	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	111.972	112.489	138.955	166.524	194.786	223.489	252.444	281.542	310.687	339.83	368.922	397.942	426.883	455.725
C=CCC(Cl)=C	4195	102.561	C5H7Cl	2-chloropenta-1,4-diene	13	6	InChI=1S/C5H7Cl/c1-3-4-5(2)6/h3H,1-2,4H2	InChIKey=ALAQLTXXGQAQOL-UHFFFAOYSA-N	73.47	Pred	-92.69	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	123.979	124.474	150.094	176.839	204.29	232.177	260.316	288.6	316.93	345.253	373.529	401.732	429.857	457.885
ClC(C)C1C=C1	4196	102.561	C5H7Cl	3-(1-chloroethyl)cycloprop-1-ene	13	6	InChI=1S/C5H7Cl/c1-4(6)5-2-3-5/h2-5H,1H3	InChIKey=ZWFFJUGHCPHQJV-UHFFFAOYSA-N	92.06	Pred	-76.67	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	222.844	223.344	249.212	276.184	303.825	331.887	360.171	388.567	417.002	445.414	473.764	502.037	530.217	558.296
ClCCC1C=C1	4197	102.561	C5H7Cl	3-(2-chloroethyl)cycloprop-1-ene	13	6	InChI=1S/C5H7Cl/c6-4-3-5-1-2-5/h1-2,5H,3-4H2	InChIKey=CEMKPOPKCBGZFG-UHFFFAOYSA-N	119.4	Pred	-61.19	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	239.02	239.518	265.132	291.935	319.458	347.422	375.636	403.979	432.369	460.747	489.063	517.311	545.471	573.526
CC1=CC1CCl	4198	102.561	C5H7Cl	3-(chloromethyl)-1-methylcycloprop-1-ene	13	6	InChI=1S/C5H7Cl/c1-4-2-5(4)3-6/h2,5H,3H2,1H3	InChIKey=KEHCXBOCPCPLLU-UHFFFAOYSA-N	117.4	Pred	-55.51	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	219.575	220.07	245.379	271.809	298.933	326.47	354.249	382.151	410.09	438.016	465.878	493.668	521.372	548.969
CC1(CCl)C=C1	4199	102.561	C5H7Cl	3-(chloromethyl)-3-methylcycloprop-1-ene	13	6	InChI=1S/C5H7Cl/c1-5(4-6)2-3-5/h2-3H,4H2,1H3	InChIKey=LOMWUJURNFUDGX-UHFFFAOYSA-N	106.99	Pred	-52.86	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	226.652	227.137	252.12	278.18	304.897	332.006	359.337	386.771	414.23	441.668	469.04	496.327	523.526	550.616
ClCC1CC=C1	4200	102.561	C5H7Cl	3-(chloromethyl)cyclobut-1-ene	13	6	InChI=1S/C5H7Cl/c6-4-5-2-1-3-5/h1-2,5H,3-4H2	InChIKey=GUXBJABOBOBSST-UHFFFAOYSA-N	121.53	Pred	-62.32	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	172.862	173.393	201.035	229.975	259.697	289.9	320.366	350.979	381.647	412.307	442.911	473.445	503.892	534.247
CC(C1Cl)=C1C	4201	102.561	C5H7Cl	3-chloro-1,2-dimethylcycloprop-1-ene	13	6	InChI=1S/C5H7Cl/c1-3-4(2)5(3)6/h5H,1-2H3	InChIKey=IADAGQDXSXZRKI-UHFFFAOYSA-N	102.46	Pred	-53.61	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	197.328	197.815	222.919	249.067	275.87	303.078	330.515	358.067	385.658	413.224	440.739	468.174	495.516	522.752
CC1=CC1(C)Cl	4202	102.561	C5H7Cl	3-chloro-1,3-dimethylcycloprop-1-ene	13	6	InChI=1S/C5H7Cl/c1-4-3-5(4,2)6/h3H,1-2H3	InChIKey=MVUQANWNSQKUPP-UHFFFAOYSA-N	78.43	Pred	-54.94	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	202.589	203.097	229.139	256.189	283.864	311.929	340.204	368.585	396.989	425.373	453.688	481.927	510.069	538.107
CCC1=CC1Cl	4203	102.561	C5H7Cl	3-chloro-1-ethylcycloprop-1-ene	13	6	InChI=1S/C5H7Cl/c1-2-4-3-5(4)6/h3,5H,2H2,1H3	InChIKey=IEVOKXHMZAFUKO-UHFFFAOYSA-N	104.51	Pred	-59.27	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	219.961	220.454	245.996	272.653	300.001	327.771	355.778	383.912	412.078	440.234	468.329	496.352	524.283	552.115
ClC(C1)C=C1C	4204	102.561	C5H7Cl	3-chloro-1-methylcyclobut-1-ene	13	6	InChI=1S/C5H7Cl/c1-4-2-5(6)3-4/h2,5H,3H2,1H3	InChIKey=DUMYRMZLUWKULZ-UHFFFAOYSA-N	106.7	Pred	-60.4	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	152.776	153.306	180.674	209.251	238.561	268.319	298.327	328.47	358.652	388.822	418.937	448.982	478.931	508.779
ClC1(CC)C=C1	4205	102.561	C5H7Cl	3-chloro-3-ethylcycloprop-1-ene	13	6	InChI=1S/C5H7Cl/c1-2-5(6)3-4-5/h3-4H,2H2,1H3	InChIKey=XYXLHDAAONMUPG-UHFFFAOYSA-N	80.55	Pred	-60.58	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	220.958	221.446	246.599	272.836	299.738	327.047	354.582	382.227	409.901	437.563	465.161	492.679	520.102	547.428
ClC(C)(C#C)C	4206	102.561	C5H7Cl	3-chloro-3-methylbut-1-yne	13	6	InChI=1S/C5H7Cl/c1-4-5(2,3)6/h1H,2-3H3	InChIKey=QSILYWCNPOLKPN-UHFFFAOYSA-N	76	Exp	-61	Exp	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	166.986	167.485	193.145	219.746	246.929	274.476	302.217	330.063	357.936	385.784	413.571	441.28	468.898	496.41
ClC1(CC=C1)C	4207	102.561	C5H7Cl	3-chloro-3-methylcyclobut-1-ene	13	6	InChI=1S/C5H7Cl/c1-5(6)3-2-4-5/h2-3H,4H2,1H3	InChIKey=JEBOWBMKEBMCDJ-UHFFFAOYSA-N	82.82	Pred	-61.68	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	156.984	157.528	185.455	214.549	244.351	274.584	305.052	335.645	366.268	396.875	427.421	457.891	488.267	518.546
CC1C(Cl)C=C1	4208	102.561	C5H7Cl	3-chloro-4-methylcyclobut-1-ene	13	6	InChI=1S/C5H7Cl/c1-4-2-3-5(4)6/h2-5H,1H3	InChIKey=JXJZWZVJZVUYSI-UHFFFAOYSA-N	101.83	Pred	-70.2	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	168.051	168.587	196.202	225.038	254.613	284.64	314.914	345.321	375.775	406.217	436.6	466.904	497.126	527.248
ClC1CCC=C1	4209	102.561	C5H7Cl	3-chlorocyclopent-1-ene	13	6	InChI=1S/C5H7Cl/c6-5-3-1-2-4-5/h1,3,5H,2,4H2	InChIKey=LPSWJRSLXCPGBK-UHFFFAOYSA-N	27	Exp	-67.19	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	77.001	77.549	106.036	135.928	166.682	197.967	229.554	261.317	293.147	324.992	356.79	388.533	420.194	451.76
CCC(C#C)Cl	4210	102.561	C5H7Cl	3-chloropent-1-yne	13	6	InChI=1S/C5H7Cl/c1-3-5(6)4-2/h1,5H,4H2,2H3	InChIKey=OFMZMTGQSMVBDK-UHFFFAOYSA-N	93.27	Pred	-62.18	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	183.295	183.798	209.574	236.427	263.949	291.886	320.07	348.376	376.726	405.071	433.369	461.591	489.728	517.776
CC=C(C=C)Cl	4211	102.561	C5H7Cl	3-chloropenta-1,3-diene	13	6	InChI=1S/C5H7Cl/c1-3-5(6)4-2/h3-4H,1H2,2H3	InChIKey=TVCSNURGFFKSMT-UHFFFAOYSA-N	82.97	Pred	-91.57	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	115.518	116.026	142.2	169.489	197.485	225.931	254.632	283.475	312.373	341.267	370.113	398.892	427.591	456.191
ClC(C=C)C=C	4212	102.561	C5H7Cl	3-chloropenta-1,4-diene	13	6	InChI=1S/C5H7Cl/c1-3-5(6)4-2/h3-5H,1-2H2	InChIKey=CHAOZBNIUHFDQF-UHFFFAOYSA-N	81	Pred	-91.01	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	132.649	133.152	159.259	186.469	214.378	242.725	271.328	300.067	328.859	357.641	386.378	415.047	443.625	472.115
CC1=CCC1Cl	4213	102.561	C5H7Cl	4-chloro-1-methylcyclobut-1-ene	13	6	InChI=1S/C5H7Cl/c1-4-2-3-5(4)6/h2,5H,3H2,1H3	InChIKey=DHYKRKFATXNNHR-UHFFFAOYSA-N	106.7	Pred	-60.4	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	151.301	151.826	178.931	207.24	236.279	265.768	295.506	325.379	355.29	385.188	415.03	444.803	474.48	504.056
CC(C#C)CCl	4214	102.561	C5H7Cl	4-chloro-3-methylbut-1-yne	13	6	InChI=1S/C5H7Cl/c1-3-5(2)4-6/h1,5H,4H2,2H3	InChIKey=UTRVPGKFJHDJKE-UHFFFAOYSA-N	106.38	Pred	-58.35	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	189.148	189.649	215.291	242.011	269.403	297.212	325.261	353.432	381.651	409.859	438.016	466.101	494.098	521.995
ClC1CC=CC1	4215	102.561	C5H7Cl	4-chlorocyclopent-1-ene	13	6	InChI=1S/C5H7Cl/c6-5-3-1-2-4-5/h1-2,5H,3-4H2	InChIKey=OPIYNVKEBTXQEP-UHFFFAOYSA-N	110.9	Pred	-67.19	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	77.571	78.124	106.885	137.047	168.067	199.621	231.474	263.504	295.596	327.704	359.768	391.772	423.697	455.523
ClC(CC#C)C	4216	102.561	C5H7Cl	4-chloropent-1-yne	13	6	InChI=1S/C5H7Cl/c1-3-4-5(2)6/h1,5H,4H2,2H3	InChIKey=YAMYMLLSOFQGPB-UHFFFAOYSA-N	93.27	Pred	-62.18	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	176.089	176.588	202.195	228.873	256.217	283.971	311.964	340.08	368.238	396.392	424.489	452.514	480.45	508.298
CC#CC(C)Cl	4217	102.561	C5H7Cl	4-chloropent-2-yne	13	6	InChI=1S/C5H7Cl/c1-3-4-5(2)6/h5H,1-2H3	InChIKey=MTWCOKUQKPONQR-UHFFFAOYSA-N	102.26	Pred	-29.99	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	156.72	157.208	182.208	208.227	234.893	261.961	289.272	316.702	344.181	371.651	399.066	426.41	453.671	480.84
ClC(C)=CC=C	4218	102.561	C5H7Cl	4-chloropenta-1,3-diene	13	6	InChI=1S/C5H7Cl/c1-3-4-5(2)6/h3-4H,1H2,2H3	InChIKey=BHNCRODUWMJEOF-UHFFFAOYSA-N	82.97	Pred	-91.57	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	114.439	114.956	141.56	169.284	197.717	226.594	255.736	285.016	314.355	343.69	372.979	402.202	431.346	460.388
ClC1C2C1CC2	4219	102.561	C5H7Cl	5-chlorobicyclo[2.1.0]pentane	13	6	InChI=1S/C5H7Cl/c6-5-3-1-2-4(3)5/h3-5H,1-2H2	InChIKey=NSEUCIJZOHHTIZ-UHFFFAOYSA-N	98.36	Pred	-59.1	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	200.982	201.548	230.713	261.242	292.576	324.401	356.496	388.725	421.007	453.279	485.494	517.646	549.699	581.657
ClCCCC#C	4220	102.561	C5H7Cl	5-chloropent-1-yne	13	6	InChI=1S/C5H7Cl/c1-2-3-4-5-6/h1H,3-5H2	InChIKey=UXFIKVWAAMKFQE-UHFFFAOYSA-N	120.56	Pred	-46.71	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	191.076	191.577	217.378	244.33	272.009	300.13	328.515	357.039	385.626	414.206	442.736	471.207	499.591	527.883
CC#CCCCl	4221	102.561	C5H7Cl	5-chloropent-2-yne	13	6	InChI=1S/C5H7Cl/c1-2-3-4-5-6/h4-5H2,1H3	InChIKey=DQDZOBZASPNPDA-UHFFFAOYSA-N	129.17	Pred	-14.64	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	168.999	169.488	194.575	220.761	247.638	274.955	302.528	330.246	358.013	385.785	413.508	441.162	468.737	496.218
ClCC=CC=C	4222	102.561	C5H7Cl	5-chloropenta-1,3-diene	13	6	InChI=1S/C5H7Cl/c1-2-3-4-5-6/h2-4H,1,5H2	InChIKey=GGYGDEKYYVHFHA-UHFFFAOYSA-N	117.82	Pred	-74.42	Pred	N		5	7	0	0	0	1	0	0	0	0	0	0	0	0	0	127.263	127.765	153.709	180.814	208.651	236.951	265.518	294.242	323.017	351.802	380.534	409.208	437.803	466.299
C(Cl)(Cl)(F)	4225	102.917	CHCl2F	dichlorofluoromethane	5	4	InChI=1S/CHCl2F/c2-1(3)4/h1H	InChIKey=UMNKXPULIDJLSU-UHFFFAOYSA-N	8.9	Exp	-135	Exp	N		1	1	0	0	0	2	1	0	0	0	0	0	0	0	0	-253.249	-253.049	-242.712	-232.187	-221.557	-210.884	-200.188	-189.5	-178.821	-168.17	-157.542	-146.945	-136.374	-125.825
O=S(C)CC#N	4226	103.139	C3H5NOS	2-(methylsulfinyl)acetonitrile	11	6	InChI=1S/C3H5NOS/c1-6(5)3-2-4/h3H2,1H3	InChIKey=PDYQATNUIZPQSW-UHFFFAOYSA-N	232.18	Pred	18.65	Pred	N		3	5	0	0	0	0	0	0	0	1	1	0	1	0	0	48.944	49.384	72.146	96.337	121.258	146.586	172.153	198.923	230.622	262.208	293.664	324.975	356.155	387.185
S=C(C(C)=O)N	4227	103.139	C3H5NOS	2-oxopropanethioamide	11	6	InChI=1S/C3H5NOS/c1-2(5)3(4)6/h1H3,(H2,4,6)	InChIKey=CUDPUYMADCMXBY-UHFFFAOYSA-N	185.39	Pred	28.46	Pred	N		3	5	0	0	0	0	0	0	0	1	1	0	1	0	0	-23.806	-23.353	-0.044	24.792	50.429	76.542	102.927	130.554	163.126	195.608	227.966	260.197	292.293	324.258
S=C=NCOC	4228	103.139	C3H5NOS	isothiocyanato(methoxy)methane	11	6	InChI=1S/C3H5NOS/c1-5-2-4-3-6/h2H2,1H3	InChIKey=SWHVODLGSMJMND-UHFFFAOYSA-N	138.41	Pred	-32.55	Pred	N		3	5	0	0	0	0	0	0	0	1	1	0	1	0	0	36.368	36.807	59.449	83.682	108.763	134.344	160.224	187.348	219.431	251.425	283.306	315.057	346.673	378.165
S=C1OCCN1	4229	103.139	C3H5NOS	oxazolidine-2-thione	11	6	InChI=1S/C3H5NOS/c6-3-4-1-2-5-3/h1-2H2,(H,4,6)	InChIKey=UMURLIQHQSKULR-UHFFFAOYSA-N	240.26	Pred	44.22	Pred	Y	(DNP 2017)	3	5	0	0	0	0	0	0	0	1	1	0	1	0	0	-2.927	-2.443	22.624	49.509	77.366	105.79	134.545	164.57	199.572	234.492	269.298	303.99	338.558	372.989
O=C1SCCN1	4230	103.139	C3H5NOS	thiazolidin-2-one	11	6	InChI=1S/C3H5NOS/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)	InChIKey=SLYRGJDSFOCAAI-UHFFFAOYSA-N	266.95	Pred	76.35	Pred	N		3	5	0	0	0	0	0	0	0	1	1	0	1	0	0	-76.026	-75.52	-49.5	-21.704	7.034	36.332	65.96	96.862	132.74	168.543	204.236	239.815	275.264	310.587
S=C1NCNN1	4232	103.143	C2H5N3S	1,2,4-triazolidine-3-thione	11	6	InChI=1S/C2H5N3S/c6-2-3-1-4-5-2/h4H,1H2,(H2,3,5,6)	InChIKey=TVGORZIXNONOIQ-UHFFFAOYSA-N	329.98	Pred	114.54	Pred	N		2	5	0	0	0	0	0	0	0	3	0	0	1	0	0	300.859	301.518	335.353	371.122	407.9	445.242	482.881	521.753	565.553	609.223	652.737	696.08	739.25	782.249
S=C(N)NN=C	4233	103.143	C2H5N3S	2-methylenehydrazine-1-carbothioamide	11	6	InChI=1S/C2H5N3S/c1-4-5-2(3)6/h1H2,(H3,3,5,6)	InChIKey=WRMIJRQJYVDWRZ-UHFFFAOYSA-N	240.7	Pred	43.23	Pred	N		2	5	0	0	0	0	0	0	0	3	0	0	1	0	0	292.891	293.513	325.53	359.159	393.611	428.511	463.642	499.955	541.17	582.239	623.128	663.84	704.375	744.728
SC(C#N)=S	4234	103.157	C2HNS2	carbonocyanidodithioic acid	6	5	InChI=1S/C2HNS2/c3-1-2(4)5/h(H,4,5)	InChIKey=LIFQNDHZCABWSO-UHFFFAOYSA-N	222.34	Pred	17.74	Pred	N		2	1	0	0	0	0	0	0	0	1	0	0	2	0	0	229.316	229.172	222.263	216.958	212.426	208.392	204.725	203.499	212.265	220.987	229.666	238.306	246.918	255.503
S1CNCCC1	4235	103.183	C4H9NS	1,3-thiazinane	15	6	InChI=1S/C4H9NS/c1-2-5-4-6-3-1/h5H,1-4H2	InChIKey=HOQOADCYROWGQA-UHFFFAOYSA-N	166.85	Pred	19.77	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	1	0	0	91.009	91.821	134.123	179.07	225.497	272.81	320.632	369.825	424.031	478.148	532.133	585.951	639.587	693.026
S=C(C(C)C)N	4236	103.183	C4H9NS	2-methylpropanethioamide	15	6	InChI=1S/C4H9NS/c1-3(2)4(5)6/h3H,1-2H3,(H2,5,6)	InChIKey=NPCLRBQYESMUPD-UHFFFAOYSA-N	152.3	Pred	-8.03	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	1	0	0	76.353	77.095	115.415	156.015	197.886	240.516	283.576	327.96	377.324	426.579	475.677	524.601	573.333	621.867
CC1SCCN1	4237	103.183	C4H9NS	2-methylthiazolidine	15	6	InChI=1S/C4H9NS/c1-4-5-2-3-6-4/h4-5H,2-3H2,1H3	InChIKey=DQMLFUMEBNHPPB-UHFFFAOYSA-N	158.63	Pred	17.01	Pred	Y	(DNP 2017)	4	9	0	0	0	0	0	0	0	1	0	0	1	0	0	80.925	81.713	122.64	166.115	211.007	256.742	302.959	350.53	403.099	455.581	507.913	560.073	612.042	663.819
NC1(C)CSC1	4238	103.183	C4H9NS	3-methylthietan-3-amine	15	6	InChI=1S/C4H9NS/c1-4(5)2-6-3-4/h2-3,5H2,1H3	InChIKey=RBHLHYVXPUQTPN-UHFFFAOYSA-N	145.87	Pred	16.11	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	1	0	0	111.447	112.233	152.838	195.801	240.05	285.052	330.476	377.214	428.919	480.51	531.938	583.188	634.238	685.091
S=C(CCC)N	4239	103.183	C4H9NS	butanethioamide	15	6	InChI=1S/C4H9NS/c1-2-3-4(5)6/h2-3H2,1H3,(H2,5,6)	InChIKey=WPLXTOVHRYJKSG-UHFFFAOYSA-N	165.38	Pred	3.29	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	1	0	0	77.538	78.274	116.388	156.859	198.655	241.236	284.276	328.646	378.005	427.269	476.379	525.316	574.072	622.627
S=C(C)N(C)C	4240	103.183	C4H9NS	N,N-dimethylethanethioamide	15	6	InChI=1S/C4H9NS/c1-4(6)5(2)3/h1-3H3	InChIKey=LKNQXZAHNDFIQY-UHFFFAOYSA-N	128.12	Pred	-32.99	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	1	0	0	120.129	120.87	159.312	200.059	242.109	284.923	328.18	372.763	422.319	471.764	521.05	570.162	619.075	667.784
NC1CSCC1	4241	103.183	C4H9NS	tetrahydrothiophen-3-amine	15	6	InChI=1S/C4H9NS/c5-4-1-2-6-3-4/h4H,1-3,5H2	InChIKey=GBNRIMMKLMTDLW-UHFFFAOYSA-N	159.47	Pred	6.37	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	1	0	0	80.436	81.226	122.091	165.479	210.274	255.906	302.014	349.47	401.924	454.288	506.508	558.554	610.417	662.084
NCC1CSC1	4242	103.183	C4H9NS	thietan-3-ylmethanamine	15	6	InChI=1S/C4H9NS/c5-1-4-2-6-3-4/h4H,1-3,5H2	InChIKey=RIJUAJZTROUSRH-UHFFFAOYSA-N	157.48	Pred	7.55	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	1	0	0	128.55	129.314	168.927	211.038	254.538	298.863	343.663	389.809	440.944	491.993	542.885	593.611	644.147	694.498
C1CSCCN1	4243	103.183	C4H9NS	thiomorpholine	15	6	InChI=1S/C4H9NS/c1-3-6-4-2-5-1/h5H,1-4H2	InChIKey=BRNULMACUQOKMR-UHFFFAOYSA-N	175	Exp	19.77	Pred	N		4	9	0	0	0	0	0	0	0	1	0	0	1	0	0	110.363	111.174	153.245	197.953	244.129	291.178	338.739	387.662	441.598	495.445	549.15	602.688	656.049	709.205
ClC12C(N2)CC1	4246	103.549	C4H6ClN	1-chloro-5-azabicyclo[2.1.0]pentane	12	6	InChI=1S/C4H6ClN/c5-4-2-1-3(4)6-4/h3,6H,1-2H2	InChIKey=SMHJWEDKNFGBME-UHFFFAOYSA-N	118.06	Pred	7.6	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	279.102	279.721	311.681	344.828	378.652	412.859	447.249	481.716	516.179	550.585	584.91	619.131	653.244	687.231
NC(CC#C)Cl	4247	103.549	C4H6ClN	1-chlorobut-3-yn-1-amine	12	6	InChI=1S/C4H6ClN/c1-2-3-4(5)6/h1,4H,3,6H2	InChIKey=DJAAYNGKKIOBOG-UHFFFAOYSA-N	132.13	Pred	-14.84	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	205.308	205.863	234.247	263.513	293.287	323.364	353.596	383.886	414.172	444.405	474.559	504.618	534.567	564.402
NC(C#C)CCl	4248	103.549	C4H6ClN	1-chlorobut-3-yn-2-amine	12	6	InChI=1S/C4H6ClN/c1-2-4(6)3-5/h1,4H,3,6H2	InChIKey=RNXZUNRAJISHOV-UHFFFAOYSA-N	144.43	Pred	-11.25	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	237.689	238.244	266.623	295.93	325.784	355.966	386.305	416.722	447.129	477.499	507.784	537.981	568.07	598.047
NC1(CC=C1)Cl	4249	103.549	C4H6ClN	1-chlorocyclobut-2-en-1-amine	12	6	InChI=1S/C4H6ClN/c5-4(6)2-1-3-4/h1-2H,3,6H2	InChIKey=ZJSOWPRBIMDEOA-UHFFFAOYSA-N	122.32	Pred	-14.15	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	187.366	187.96	218.573	250.161	282.319	314.79	347.423	380.103	412.774	445.391	477.911	510.336	542.646	574.838
CNC(C#C)Cl	4250	103.549	C4H6ClN	1-chloro-N-methylprop-2-yn-1-amine	12	6	InChI=1S/C4H6ClN/c1-3-4(5)6-2/h1,4,6H,2H3	InChIKey=WKGPRWHQQVNRNK-UHFFFAOYSA-N	114.03	Pred	-35.42	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	244.141	244.684	272.423	301.067	330.253	359.745	389.4	419.115	448.827	478.492	508.072	537.554	566.933	596.191
ClC(C)C1=CN1	4251	103.549	C4H6ClN	2-(1-chloroethyl)-1H-azirine	12	6	InChI=1S/C4H6ClN/c1-3(5)4-2-6-4/h2-3,6H,1H3	InChIKey=KOYQIXQFRDMEPP-UHFFFAOYSA-N	134.76	Pred	-8.94	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	311.339	311.904	340.839	370.738	401.205	431.999	462.949	493.954	524.951	555.895	586.744	617.493	648.129	678.641
ClC(C1CN1)=C	4252	103.549	C4H6ClN	2-(1-chlorovinyl)aziridine	12	6	InChI=1S/C4H6ClN/c1-3(5)4-2-6-4/h4,6H,1-2H2	InChIKey=DDWIGKDNPHDJIN-UHFFFAOYSA-N	118.36	Pred	-22.85	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	219.244	219.822	249.573	280.393	311.834	343.64	375.626	407.686	439.752	471.772	503.703	535.546	567.275	598.888
ClCCC1=CN1	4253	103.549	C4H6ClN	2-(2-chloroethyl)-1H-azirine	12	6	InChI=1S/C4H6ClN/c5-2-1-4-3-6-4/h3,6H,1-2H2	InChIKey=YGNZHIMFLWMVTH-UHFFFAOYSA-N	160.21	Pred	5.99	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	325.815	326.373	355.053	384.776	415.115	445.805	476.671	507.613	538.547	569.441	600.242	630.947	661.539	692.018
ClC=CC1CN1	4254	103.549	C4H6ClN	2-(2-chlorovinyl)aziridine	12	6	InChI=1S/C4H6ClN/c5-2-1-4-3-6-4/h1-2,4,6H,3H2	InChIKey=ACOLGZQPCXVUAS-UHFFFAOYSA-N	133.45	Pred	-13.12	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	231.763	232.345	262.16	293.085	324.667	356.636	388.805	421.058	453.326	485.547	517.691	549.75	581.698	613.528
CC(N1)=C1CCl	4255	103.549	C4H6ClN	2-(chloromethyl)-3-methyl-1H-azirine	12	6	InChI=1S/C4H6ClN/c1-3-4(2-5)6-3/h6H,2H2,1H3	InChIKey=WZFBZTFEYRCIEZ-UHFFFAOYSA-N	158.35	Pred	11.7	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	302.116	302.664	330.716	359.74	389.341	419.276	449.377	479.54	509.706	539.809	569.831	599.751	629.555	659.245
ClC1C2(CC2)N1	4256	103.549	C4H6ClN	2-chloro-1-azaspiro[2.2]pentane	12	6	InChI=1S/C4H6ClN/c5-3-4(6-3)1-2-4/h3,6H,1-2H2	InChIKey=YIDBFOAYUSUFAA-UHFFFAOYSA-N	130.62	Pred	11.27	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	271.539	272.14	303.177	335.329	368.12	401.264	434.589	467.984	501.367	534.699	567.939	601.09	634.114	667.028
ClC1(C=C)CN1	4257	103.549	C4H6ClN	2-chloro-2-vinylaziridine	12	6	InChI=1S/C4H6ClN/c1-2-4(5)3-6-4/h2,6H,1,3H2	InChIKey=RQGIEUSIFAABDI-UHFFFAOYSA-N	114.47	Pred	-5.06	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	226.983	227.571	257.836	289.122	321.003	353.226	385.619	418.072	450.525	482.929	515.237	547.452	579.554	611.539
ClC(N1)=C1CC	4258	103.549	C4H6ClN	2-chloro-3-ethyl-1H-azirine	12	6	InChI=1S/C4H6ClN/c1-2-3-4(5)6-3/h6H,2H2,1H3	InChIKey=JZEJYTNCWAKGKU-UHFFFAOYSA-N	132.12	Pred	4.05	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	339.908	340.465	368.926	398.384	428.441	458.847	489.432	520.093	550.753	581.371	611.901	642.339	672.667	702.881
ClC1C(C=C)N1	4259	103.549	C4H6ClN	2-chloro-3-vinylaziridine	12	6	InChI=1S/C4H6ClN/c1-2-3-4(5)6-3/h2-4,6H,1H2	InChIKey=XXRVSVXHVOUXRM-UHFFFAOYSA-N	132.55	Pred	-13.85	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	229.56	230.157	260.623	292.162	324.33	356.86	389.572	422.356	455.14	487.88	520.534	553.09	585.545	617.874
ClC1CC2C1N2	4260	103.549	C4H6ClN	2-chloro-5-azabicyclo[2.1.0]pentane	12	6	InChI=1S/C4H6ClN/c5-2-1-3-4(2)6-3/h2-4,6H,1H2	InChIKey=SBDZVVYPAMAVIZ-UHFFFAOYSA-N	136.03	Pred	-1.22	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	277.032	277.654	309.646	342.867	376.786	411.089	445.586	480.162	514.735	549.255	583.695	618.027	652.258	686.358
NCC(C#C)Cl	4261	103.549	C4H6ClN	2-chlorobut-3-yn-1-amine	12	6	InChI=1S/C4H6ClN/c1-2-4(5)3-6/h1,4H,3,6H2	InChIKey=DUZZBLUUHAOYMF-UHFFFAOYSA-N	132.13	Pred	-14.84	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	231.562	232.123	260.856	290.513	320.72	351.256	381.953	412.723	443.499	474.231	504.888	535.445	565.905	596.254
NC(C)(C#C)Cl	4262	103.549	C4H6ClN	2-chlorobut-3-yn-2-amine	12	6	InChI=1S/C4H6ClN/c1-3-4(2,5)6/h1H,6H2,2H3	InChIKey=MUPFVYSGSADDDZ-UHFFFAOYSA-N	110.3	Pred	-12.5	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	199.094	199.656	228.192	257.493	287.238	317.241	347.362	377.52	407.657	437.736	467.722	497.605	527.377	557.029
NC1CC=C1Cl	4263	103.549	C4H6ClN	2-chlorocyclobut-2-en-1-amine	12	6	InChI=1S/C4H6ClN/c5-3-1-2-4(3)6/h1,4H,2,6H2	InChIKey=FXRYRAKQAXOFSU-UHFFFAOYSA-N	130.44	Pred	-17.47	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	210.96	211.551	242.003	273.51	305.633	338.111	370.774	403.516	436.256	468.955	501.569	534.089	566.501	598.795
NC1CC(Cl)=C1	4264	103.549	C4H6ClN	3-chlorocyclobut-2-en-1-amine	12	6	InChI=1S/C4H6ClN/c5-3-1-4(6)2-3/h1,4H,2,6H2	InChIKey=OPWHIPVSTGAFOI-UHFFFAOYSA-N	130.44	Pred	-17.47	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	214.451	215.044	245.421	276.841	308.88	341.273	373.844	406.492	439.139	471.745	504.265	536.69	569.008	601.213
CNCC#CCl	4265	103.549	C4H6ClN	3-chloro-N-methylprop-2-yn-1-amine	12	6	InChI=1S/C4H6ClN/c1-6-4-2-3-5/h6H,4H2,1H3	InChIKey=OGKPCVYUCPIJML-UHFFFAOYSA-N	122.04	Pred	3.98	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	283.411	283.94	311.241	339.526	368.417	397.674	427.134	456.685	486.253	515.795	545.259	574.64	603.924	633.095
ClC1C2(C1)CN2	4266	103.549	C4H6ClN	4-chloro-1-azaspiro[2.2]pentane	12	6	InChI=1S/C4H6ClN/c5-3-1-4(3)2-6-4/h3,6H,1-2H2	InChIKey=VHNDLJFUHPFISB-UHFFFAOYSA-N	130.62	Pred	11.27	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	278.879	279.486	310.509	342.671	375.481	408.659	442.024	475.462	508.897	542.283	575.581	608.778	641.869	674.837
NCCC#CCl	4267	103.549	C4H6ClN	4-chlorobut-3-yn-1-amine	12	6	InChI=1S/C4H6ClN/c5-3-1-2-4-6/h2,4,6H2	InChIKey=RFSGFIMVZBIZGR-UHFFFAOYSA-N	139.89	Pred	24.49	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	259.975	260.517	288.084	316.607	345.714	375.178	404.836	434.585	464.347	494.075	523.74	553.316	582.794	612.165
NC(C#CCl)C	4268	103.549	C4H6ClN	4-chlorobut-3-yn-2-amine	12	6	InChI=1S/C4H6ClN/c1-4(6)2-3-5/h4H,6H2,1H3	InChIKey=WBMRKPCEVVRVCQ-UHFFFAOYSA-N	126.18	Pred	12.99	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	256.065	256.616	284.645	313.567	343.034	372.824	402.79	432.826	462.877	492.882	522.818	552.658	582.401	612.033
NC1C(Cl)C=C1	4269	103.549	C4H6ClN	4-chlorocyclobut-2-en-1-amine	12	6	InChI=1S/C4H6ClN/c5-3-1-2-4(3)6/h1-4H,6H2	InChIKey=QOZHAXSCICKHBQ-UHFFFAOYSA-N	140.16	Pred	-23.01	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	212.93	213.524	243.962	275.439	307.522	339.952	372.553	405.225	437.893	470.512	503.044	535.483	567.812	600.016
ClCNCC#C	4270	103.549	C4H6ClN	N-(chloromethyl)prop-2-yn-1-amine	12	6	InChI=1S/C4H6ClN/c1-2-3-6-4-5/h1,6H,3-4H2	InChIKey=KVZKYSSLGITNJP-UHFFFAOYSA-N	140.42	Pred	-20.22	Pred	N		4	6	0	0	0	1	0	0	0	1	0	0	0	0	0	235.367	235.915	263.925	292.911	322.477	352.39	382.484	412.65	442.827	472.959	503.005	532.969	562.825	592.57
O=PC(F)C#C	4284	104.02	C3H2FOP	(1-fluoroprop-2-yn-1-yl)(oxo)phosphane	8	6	InChI=1S/C3H2FOP/c1-2-3(4)6-5/h1,3H	InChIKey=RYXWLRXIROAIMP-UHFFFAOYSA-N	104.94	Pred	-51.52	Pred	N		3	2	0	0	0	0	1	0	0	0	1	1	0	0	0	-221.976	-221.873	-216.629	-211.304	-206.102	-201.116	-196.386	-191.947	-187.81	-183.976	-179.374	-170.93	-162.552	-154.653
O=PCC#CF	4285	104.02	C3H2FOP	(3-fluoroprop-2-yn-1-yl)(oxo)phosphane	8	6	InChI=1S/C3H2FOP/c4-2-1-3-6-5/h3H2	InChIKey=QBMXRGMWJDMVDL-UHFFFAOYSA-N	127.78	Pred	-7.79	Pred	N		3	2	0	0	0	0	1	0	0	0	1	1	0	0	0	-185.304	-185.208	-180.073	-174.858	-169.759	-164.848	-160.187	-155.802	-151.709	-147.909	-143.337	-134.919	-126.562	-118.684
O=P1(O)C=CC1	4286	104.045	C3H5O2P	1-hydroxy-2H-phosphete 1-oxide	11	6	InChI=1S/C3H5O2P/c4-6(5)2-1-3-6/h1-2H,3H2,(H,4,5)	InChIKey=VVTMNULLGWWHMB-UHFFFAOYSA-N	213.62	Pred	-10.57	Pred	N		3	5	0	0	0	0	0	0	0	0	2	1	0	0	0	-300.653	-300.126	-272.945	-244.799	-216.135	-187.17	-158.052	-128.879	-99.698	-70.551	-40.392	-6.164	28.209	62.285
O=POCC=C	4287	104.045	C3H5O2P	allyl phosphenite	11	6	InChI=1S/C3H5O2P/c1-2-3-5-6-4/h2H,1,3H2	InChIKey=DDJCVIFQUUQTFR-UHFFFAOYSA-N	131.03	Pred	-49.95	Pred	N		3	5	0	0	0	0	0	0	0	0	2	1	0	0	0	-396.118	-395.664	-372.399	-348.444	-324.273	-300.138	-276.188	-252.527	-229.193	-206.221	-182.552	-155.132	-127.86	-101.164
O=P(O)(C)C#C	4288	104.045	C3H5O2P	ethynyl(methyl)phosphinic acid	11	6	InChI=1S/C3H5O2P/c1-3-6(2,4)5/h1H,2H3,(H,4,5)	InChIKey=LQQKOCUHXWIZMG-UHFFFAOYSA-N	208.96	Pred	0.09	Pred	N		3	5	0	0	0	0	0	0	0	0	2	1	0	0	0	-292.629	-292.157	-267.886	-242.913	-217.574	-192.028	-166.382	-140.711	-115.058	-89.446	-62.832	-32.162	-1.349	29.173
O=P(C#C)OC	4289	104.045	C3H5O2P	methyl ethynylphosphinate	11	6	InChI=1S/C3H5O2P/c1-3-6(4)5-2/h1,6H,2H3	InChIKey=FUZQETGQIZMMAL-UHFFFAOYSA-N	138.58	Pred	-31.57	Pred	N		3	5	0	0	0	0	0	0	0	0	2	1	0	0	0	-220.34	-219.866	-195.453	-170.187	-144.45	-118.443	-92.289	-66.086	-39.883	-13.709	13.475	44.718	76.112	107.211
C#CP(O)OC	4290	104.045	C3H5O2P	methyl hydrogen ethynylphosphonite	11	6	InChI=1S/C3H5O2P/c1-3-6(4)5-2/h1,4H,2H3	InChIKey=FAVFECAABRJSLY-UHFFFAOYSA-N	176.97	Pred	-8.13	Pred	N		3	5	0	0	0	0	0	0	0	0	2	1	0	0	0	-224.645	-224.198	-201.109	-177.324	-153.164	-128.8	-104.329	-79.835	-55.349	-30.919	-5.473	24.021	53.665	83.012
O=P(CC#C)O	4291	104.045	C3H5O2P	prop-2-yn-1-ylphosphinic acid	11	6	InChI=1S/C3H5O2P/c1-2-3-6(4)5/h1,6H,3H2,(H,4,5)	InChIKey=CGDXBIVUIGTTSZ-UHFFFAOYSA-N	210.76	Pred	8.8	Pred	N		3	5	0	0	0	0	0	0	0	0	2	1	0	0	0	-282.498	-282.04	-258.213	-233.546	-208.416	-183.025	-157.507	-131.936	-106.371	-80.844	-54.302	-23.702	7.04	37.49
O=P(C=C=C)O	4293	104.045	C3H5O2P	propa-1,2-dien-1-ylphosphinic acid	11	6	InChI=1S/C3H5O2P/c1-2-3-6(4)5/h3,6H,1H2,(H,4,5)	InChIKey=GQAWTEDCVKWLJB-UHFFFAOYSA-N	203.98	Pred	-14.29	Pred	N		3	5	0	0	0	0	0	0	0	0	2	1	0	0	0	-345.424	-344.947	-320.308	-294.835	-268.916	-242.743	-216.441	-190.09	-163.738	-137.433	-110.109	-78.734	-47.215	-15.988
CPC(F)C#C	4294	104.064	C4H6FP	(1-fluoroprop-2-yn-1-yl)(methyl)phosphane	12	6	InChI=1S/C4H6FP/c1-3-4(5)6-2/h1,4,6H,2H3	InChIKey=VTRRHQANDBWFNI-UHFFFAOYSA-N	59.39	Pred	-84.87	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	43.227	43.623	64.214	85.814	108.022	130.595	153.388	176.297	199.252	222.208	246.202	274.287	302.53	330.499
C=CPC(F)=C	4295	104.064	C4H6FP	(1-fluorovinyl)(vinyl)phosphane	12	6	InChI=1S/C4H6FP/c1-3-6-4(2)5/h3,6H,1-2H2	InChIKey=SYZNHBWVDXNMTH-UHFFFAOYSA-N	55.03	Pred	-110.87	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-48.333	-47.92	-26.313	-3.664	19.62	43.3	67.214	91.262	115.364	139.474	164.633	193.881	223.291	252.435
C=CPC=CF	4296	104.064	C4H6FP	(2-fluorovinyl)(vinyl)phosphane	12	6	InChI=1S/C4H6FP/c1-2-6-4-3-5/h2-4,6H,1H2	InChIKey=BSCSHFKFCPZXRF-UHFFFAOYSA-N	71.66	Pred	-100.7	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-32.722	-32.309	-10.731	11.962	35.328	59.123	83.17	107.366	131.628	155.909	181.235	210.665	240.257	269.584
CPCC#CF	4297	104.064	C4H6FP	(3-fluoroprop-2-yn-1-yl)(methyl)phosphane	12	6	InChI=1S/C4H6FP/c1-6-4-2-3-5/h6H,4H2,1H3	InChIKey=CUMMWBORSDPFNO-UHFFFAOYSA-N	83.86	Pred	-40.66	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	82.525	82.912	103.076	124.266	146.07	168.269	190.696	213.248	235.865	258.488	282.156	309.916	337.845	365.504
CP(C)C#CF	4298	104.064	C4H6FP	(fluoroethynyl)dimethylphosphane	12	6	InChI=1S/C4H6FP/c1-6(2)4-3-5/h1-2H3	InChIKey=HPVODVRFVVCMOJ-UHFFFAOYSA-N	84.84	Pred	-41.06	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	56.154	56.519	75.517	95.416	115.869	136.676	157.687	178.813	199.993	221.174	243.407	269.719	296.208	322.418
FCPCC#C	4299	104.064	C4H6FP	(fluoromethyl)(prop-2-yn-1-yl)phosphane	12	6	InChI=1S/C4H6FP/c1-2-3-6-4-5/h1,6H,3-4H2	InChIKey=WUWBUIYYRMHFTA-UHFFFAOYSA-N	74.6	Pred	-72.93	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	49.828	50.242	71.839	94.532	117.884	141.637	165.64	189.773	213.964	238.171	263.42	292.758	322.265	351.506
FC(P1CC1)=C	4300	104.064	C4H6FP	1-(1-fluorovinyl)phosphirane	12	6	InChI=1S/C4H6FP/c1-4(5)6-2-3-6/h1-3H2	InChIKey=OOSRRZUZUOQDBH-UHFFFAOYSA-N	67.32	Pred	-94.24	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	9.335	9.782	33.035	57.408	82.45	107.9	133.6	159.424	185.315	211.216	238.163	269.198	300.408	331.348
FC=CP1CC1	4301	104.064	C4H6FP	1-(2-fluorovinyl)phosphirane	12	6	InChI=1S/C4H6FP/c5-1-2-6-3-4-6/h1-2H,3-4H2	InChIKey=LRQFLTUUIWTFNH-UHFFFAOYSA-N	83.66	Pred	-84.15	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	30.698	31.143	54.29	78.623	103.665	129.143	154.885	180.777	206.74	232.713	259.746	290.877	322.172	353.206
FCP1C=CC1	4302	104.064	C4H6FP	1-(fluoromethyl)-1,2-dihydrophosphete	12	6	InChI=1S/C4H6FP/c5-4-6-2-1-3-6/h1-2H,3-4H2	InChIKey=YUFZXDWOZOJALQ-UHFFFAOYSA-N	81.57	Pred	-83.6	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	34.236	34.695	58.483	83.52	109.293	135.522	162.021	188.669	215.393	242.134	269.932	301.822	333.886	365.678
CP1C=CC1F	4303	104.064	C4H6FP	2-fluoro-1-methyl-1,2-dihydrophosphete	12	6	InChI=1S/C4H6FP/c1-6-3-2-4(6)5/h2-4H,1H3	InChIKey=DRCASECYQMXHKC-UHFFFAOYSA-N	74.37	Pred	-87.82	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	13.475	13.92	37.193	61.619	86.731	112.263	138.046	163.954	189.936	215.917	242.952	274.076	305.363	336.385
FC1CP1C=C	4304	104.064	C4H6FP	2-fluoro-1-vinylphosphirane	12	6	InChI=1S/C4H6FP/c1-2-6-3-4(6)5/h2,4H,1,3H2	InChIKey=JURWYQHABRXKPJ-UHFFFAOYSA-N	66.89	Pred	-89.5	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	41.714	42.152	64.964	88.912	113.543	138.592	163.899	189.34	214.848	240.37	266.939	297.603	328.433	359
FC1CC=CP1	4305	104.064	C4H6FP	2-fluoro-2,3-dihydro-1H-phosphole	12	6	InChI=1S/C4H6FP/c5-4-2-1-3-6-4/h1,3-4,6H,2H2	InChIKey=SOHGREUSQQCCLE-UHFFFAOYSA-N	75.65	Pred	-88.52	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-90.606	-90.126	-65.157	-38.826	-11.686	15.945	43.878	71.972	100.151	128.349	157.612	190.964	224.488	257.748
CP1C=C(F)C1	4306	104.064	C4H6FP	3-fluoro-1-methyl-1,2-dihydrophosphete	12	6	InChI=1S/C4H6FP/c1-6-2-4(5)3-6/h2H,3H2,1H3	InChIKey=WDAHPNAQURKQFT-UHFFFAOYSA-N	79.44	Pred	-77.96	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-1.017	-0.566	22.815	47.342	72.55	98.177	124.05	150.06	176.132	202.209	229.341	260.563	291.949	323.064
FC1C=CPC1	4307	104.064	C4H6FP	3-fluoro-2,3-dihydro-1H-phosphole	12	6	InChI=1S/C4H6FP/c5-4-1-2-6-3-4/h1-2,4,6H,3H2	InChIKey=CMHOLAWSHUIZQT-UHFFFAOYSA-N	75.65	Pred	-88.52	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-75.908	-75.435	-50.836	-24.874	1.891	29.146	56.696	84.404	112.192	140.003	168.871	201.834	234.958	267.822
CP1C(F)=CC1	4308	104.064	C4H6FP	4-fluoro-1-methyl-1,2-dihydrophosphete	12	6	InChI=1S/C4H6FP/c1-6-3-2-4(6)5/h2H,3H2,1H3	InChIKey=CCVJGXJEMHKMNU-UHFFFAOYSA-N	79.44	Pred	-77.96	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-0.844	-0.4	22.84	47.23	72.302	97.806	123.555	149.446	175.402	201.367	228.392	259.501	290.785	321.797
FC1=CPCC1	4309	104.064	C4H6FP	4-fluoro-2,3-dihydro-1H-phosphole	12	6	InChI=1S/C4H6FP/c5-4-1-2-6-3-4/h3,6H,1-2H2	InChIKey=ZTIOAONECORNFV-UHFFFAOYSA-N	80.72	Pred	-78.66	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-94.84	-94.366	-69.686	-43.655	-16.824	10.499	38.122	65.905	93.775	121.664	150.615	183.663	216.88	249.828
FC1=CCCP1	4310	104.064	C4H6FP	5-fluoro-2,3-dihydro-1H-phosphole	12	6	InChI=1S/C4H6FP/c5-4-2-1-3-6-4/h2,6H,1,3H2	InChIKey=GUJJXYDFKPZGNW-UHFFFAOYSA-N	80.72	Pred	-78.66	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	-91.396	-90.93	-66.485	-40.707	-14.133	12.934	40.293	67.82	95.433	123.071	151.765	184.559	217.527	250.223
CCPC#CF	4311	104.064	C4H6FP	ethyl(fluoroethynyl)phosphane	12	6	InChI=1S/C4H6FP/c1-2-6-4-3-5/h6H,2H2,1H3	InChIKey=VXCNBRCLCSFJCF-UHFFFAOYSA-N	83.86	Pred	-40.66	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	71.778	72.173	92.705	114.283	136.5	159.124	181.993	205	228.08	251.17	275.317	303.556	331.967	360.112
FC(PC#C)C	4312	104.064	C4H6FP	ethynyl(1-fluoroethyl)phosphane	12	6	InChI=1S/C4H6FP/c1-3-6-4(2)5/h1,4,6H,2H3	InChIKey=UXTGJYIHMBWZBP-UHFFFAOYSA-N	59.39	Pred	-84.87	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	20.298	20.712	42.229	64.766	87.913	111.446	135.206	159.09	183.023	206.967	231.948	261.029	290.268	319.241
FCCPC#C	4313	104.064	C4H6FP	ethynyl(2-fluoroethyl)phosphane	12	6	InChI=1S/C4H6FP/c1-2-6-4-3-5/h1,6H,3-4H2	InChIKey=SHNKBYAXLPIFTJ-UHFFFAOYSA-N	74.6	Pred	-72.93	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	34.667	35.079	56.757	79.554	103.025	126.915	151.052	175.33	199.674	224.028	249.437	278.94	308.608	338.007
CP(CF)C#C	4314	104.064	C4H6FP	ethynyl(fluoromethyl)(methyl)phosphane	12	6	InChI=1S/C4H6FP/c1-3-6(2)4-5/h1H,4H2,2H3	InChIKey=KFODLOPLQWUDLR-UHFFFAOYSA-N	75.6	Pred	-73.32	Pred	N		4	6	0	0	0	0	1	0	0	0	0	1	0	0	0	37.095	37.501	58.623	80.707	103.37	126.388	149.625	172.97	196.372	219.774	244.224	272.762	301.458	329.893
F[Si](F)(F)F	4315	104.079	F4Si	perfluorosilane	5	5	InChI=1S/F4Si/c1-5(2,3)4	InChIKey=ABTOQLMXBSRXSM-UHFFFAOYSA-N	-84.01	Pred	-167.95	Pred	N		0	0	0	0	0	0	4	0	0	0	0	0	0	0	1	-1572.609	-1572.327	-1558.107	-1543.839	-1529.571	-1515.323	-1501.111	-1486.926	-1472.77	-1458.64	-1444.532	-1430.442	-1416.366	-1402.299
C1CCPOC1	4316	104.089	C4H9OP	1,2-oxaphosphinane	15	6	InChI=1S/C4H9OP/c1-2-4-6-5-3-1/h6H,1-4H2	InChIKey=IRTWXRWGKPXWAV-UHFFFAOYSA-N	110.19	Pred	-65.47	Pred	N		4	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-137.497	-136.645	-92.645	-46.653	0.498	48.337	96.548	144.938	193.386	241.804	291.21	344.635	398.136	451.292
C1COCCP1	4317	104.089	C4H9OP	1,4-oxaphosphinane	15	6	InChI=1S/C4H9OP/c1-3-6-4-2-5-1/h6H,1-4H2	InChIKey=GITFJCIAAOFOPR-UHFFFAOYSA-N	110.19	Pred	-65.47	Pred	N		4	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-69.112	-68.271	-24.518	21.215	68.099	115.659	163.588	211.692	259.843	307.96	357.062	410.176	463.378	516.217
O=P1(CC)CC1	4318	104.089	C4H9OP	1-ethylphosphirane 1-oxide	15	6	InChI=1S/C4H9OP/c1-2-6(5)3-4-6/h2-4H2,1H3	InChIKey=SMGLDGPMJSCHAA-UHFFFAOYSA-N	136.01	Pred	-56.62	Pred	N		4	9	0	0	0	0	0	0	0	0	1	1	0	0	0	9.963	10.692	48.333	87.528	127.637	168.29	209.239	250.317	291.424	332.485	374.52	420.561	466.691	512.459
COP1CCC1	4319	104.089	C4H9OP	1-methoxyphosphetane	15	6	InChI=1S/C4H9OP/c1-5-6-3-2-4-6/h2-4H2,1H3	InChIKey=JGWQLCOPWOCVSB-UHFFFAOYSA-N	101.28	Pred	-67.4	Pred	N		4	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-60.544	-59.76	-19.089	23.353	66.827	110.888	155.274	199.81	244.374	288.898	334.392	383.901	433.492	482.729
O=P1(C)CCC1	4320	104.089	C4H9OP	1-methylphosphetane 1-oxide	15	6	InChI=1S/C4H9OP/c1-6(5)3-2-4-6/h2-4H2,1H3	InChIKey=MMPLSBOAEGSOCN-UHFFFAOYSA-N	138.08	Pred	-57.77	Pred	N		4	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-137.475	-136.637	-93.412	-48.407	-2.371	44.259	91.212	138.315	185.445	232.537	280.6	332.677	384.837	436.634
C=CCPOC	4322	104.089	C4H9OP	allyl(methoxy)phosphane	15	6	InChI=1S/C4H9OP/c1-3-4-6-5-2/h3,6H,1,4H2,2H3	InChIKey=OSMTZTHGBOZQIC-UHFFFAOYSA-N	87.35	Pred	-82.76	Pred	N		4	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-70.295	-69.579	-32.458	6.292	45.996	86.254	126.809	167.491	208.187	248.836	290.449	336.069	381.763	427.091
O=P(C)CC=C	4323	104.089	C4H9OP	allyl(methyl)phosphine oxide	15	6	InChI=1S/C4H9OP/c1-3-4-6(2)5/h3,6H,1,4H2,2H3	InChIKey=FXXFAFFHGNIGSG-UHFFFAOYSA-N	128.02	Pred	-64.49	Pred	N		4	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-157.112	-156.356	-117.351	-76.647	-34.953	7.329	49.925	92.666	135.441	178.168	221.875	269.586	317.384	364.828
O=P(C=C)(C)C	4324	104.089	C4H9OP	dimethyl(vinyl)phosphine oxide	15	6	InChI=1S/C4H9OP/c1-4-6(2,3)5/h4H,1H2,2-3H3	InChIKey=UNJLMBCLDIKRCG-UHFFFAOYSA-N	125.9	Pred	-73.3	Pred	N		4	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-149.272	-148.497	-108.591	-67.161	-24.846	17.99	61.099	104.327	147.569	190.752	234.903	283.06	331.293	379.166
O=P(CC)C=C	4326	104.089	C4H9OP	ethyl(vinyl)phosphine oxide	15	6	InChI=1S/C4H9OP/c1-3-6(5)4-2/h3,6H,1,4H2,2H3	InChIKey=QIAFDZIRSQQBCX-UHFFFAOYSA-N	128.02	Pred	-64.49	Pred	N		4	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-133.16	-132.387	-92.494	-50.901	-8.311	34.87	78.375	122.03	165.716	209.364	253.991	302.631	351.351	399.716
CC(C)CP=O	4327	104.089	C4H9OP	isobutyl(oxo)phosphane	15	6	InChI=1S/C4H9OP/c1-4(2)3-6-5/h4H,3H2,1-2H3	InChIKey=FUHYHJZZGKFGMD-UHFFFAOYSA-N	117.94	Pred	-65.87	Pred	N		4	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-263.365	-262.616	-224.039	-184.028	-143.322	-102.367	-61.442	-20.714	19.71	59.751	100.454	144.861	189.056	232.606
CP(C=C)OC	4328	104.089	C4H9OP	methoxy(methyl)(vinyl)phosphane	15	6	InChI=1S/C4H9OP/c1-4-6(3)5-2/h4H,1H2,2-3H3	InChIKey=ZXSISWVREDRDAC-UHFFFAOYSA-N	88.33	Pred	-83.15	Pred	N		4	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-73.169	-72.445	-35.21	3.526	43.141	83.266	123.66	164.17	204.693	245.15	286.576	332.005	377.513	422.647
O=P1CCCC1	4330	104.089	C4H9OP	phospholane 1-oxide	15	6	InChI=1S/C4H9OP/c5-6-3-1-2-4-6/h6H,1-4H2	InChIKey=LHPAUSNAHIWPIC-UHFFFAOYSA-N	142.22	Pred	-50.14	Pred	N		4	9	0	0	0	0	0	0	0	0	1	1	0	0	0	-192.547	-191.709	-148.225	-102.734	-56.071	-8.711	39.029	86.968	134.962	182.934	231.9	284.889	337.971	390.69
O=S1(CC=C1)=O	4331	104.123	C3H4O2S	2H-thiete 1,1-dioxide	10	6	InChI=1S/C3H4O2S/c4-6(5)2-1-3-6/h1-2H,3H2	InChIKey=SYHFISYHXDUGDV-UHFFFAOYSA-N	178.89	Pred	7.07	Pred	N		3	4	0	0	0	0	0	0	0	0	2	0	1	0	0	-60.967	-60.541	-38.545	-15.053	9.2	33.9	58.859	85.059	116.221	147.308	178.298	209.189	239.969	270.655
CC(CP)CC	4332	104.133	C5H13P	(2-methylbutyl)phosphane	19	6	InChI=1S/C5H13P/c1-3-5(2)4-6/h5H,3-4,6H2,1-2H3	InChIKey=GTEKEEJCXLPFOE-UHFFFAOYSA-N	94.47	Pred	-84.59	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	5.004	6.042	59.71	115.84	173.442	231.92	290.87	350.049	409.277	468.445	528.546	592.6	656.674	720.315
CC(C(P)C)C	4333	104.133	C5H13P	(3-methylbutan-2-yl)phosphane	19	6	InChI=1S/C5H13P/c1-4(2)5(3)6/h4-5H,6H2,1-3H3	InChIKey=RNBIOVUVWBXXSQ-UHFFFAOYSA-N	79.7	Pred	-96.4	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	17.464	18.52	73.098	130.058	188.439	247.659	307.333	367.212	427.131	486.976	547.753	612.475	677.212	741.516
CPCCCC	4334	104.133	C5H13P	butyl(methyl)phosphane	19	6	InChI=1S/C5H13P/c1-3-4-5-6-2/h6H,3-5H2,1-2H3	InChIKey=CGCDZBJYFKZTOK-UHFFFAOYSA-N	88.22	Pred	-87.1	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	-2.868	-1.859	50.402	105.111	161.28	218.322	275.835	333.571	391.368	449.092	507.762	570.385	633.029	695.247
CP(CC)CC	4335	104.133	C5H13P	diethyl(methyl)phosphane	19	6	InChI=1S/C5H13P/c1-4-6(3)5-2/h4-5H2,1-3H3	InChIKey=HZHUAESPXGNNFV-UHFFFAOYSA-N	89.2	Pred	-87.5	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	15.014	16.04	69.1	124.468	181.217	238.784	296.795	355.01	413.265	471.457	530.573	593.648	656.741	719.399
CP(CCC)C	4336	104.133	C5H13P	dimethyl(propyl)phosphane	19	6	InChI=1S/C5H13P/c1-4-5-6(2)3/h4-5H2,1-3H3	InChIKey=QVTPAZHGNYBKHE-UHFFFAOYSA-N	89.2	Pred	-87.5	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	0.715	1.731	54.222	109.02	165.192	222.179	279.607	337.235	394.903	452.498	511.029	573.508	636.008	698.067
CCPC(C)C	4337	104.133	C5H13P	ethyl(isopropyl)phosphane	19	6	InChI=1S/C5H13P/c1-4-6-5(2)3/h5-6H,4H2,1-3H3	InChIKey=PKSTZFIOJBHFBG-UHFFFAOYSA-N	73.31	Pred	-98.95	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	20.186	21.223	74.692	130.533	187.796	245.895	304.447	363.213	422.019	480.757	540.428	604.049	667.69	730.899
CCPCCC	4338	104.133	C5H13P	ethyl(propyl)phosphane	19	6	InChI=1S/C5H13P/c1-3-5-6-4-2/h6H,3-5H2,1-2H3	InChIKey=XRGVARIXAZJNBF-UHFFFAOYSA-N	88.22	Pred	-87.1	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	8.257	9.271	61.743	116.667	173.057	230.318	288.058	346.022	404.044	462.003	520.902	583.76	646.633	709.083
CC(CPC)C	4339	104.133	C5H13P	isobutyl(methyl)phosphane	19	6	InChI=1S/C5H13P/c1-5(2)4-6-3/h5-6H,4H2,1-3H3	InChIKey=MVHMOITUWIHVKU-UHFFFAOYSA-N	73.31	Pred	-98.95	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	-3.914	-2.89	50.117	105.494	162.289	219.911	277.991	336.274	394.598	452.855	512.042	575.177	638.325	701.041
CC(CCP)C	4340	104.133	C5H13P	isopentylphosphane	19	6	InChI=1S/C5H13P/c1-5(2)3-4-6/h5H,3-4,6H2,1-2H3	InChIKey=PHUQBBUNZUCQRK-UHFFFAOYSA-N	94.47	Pred	-84.59	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	5.339	6.371	59.747	115.577	172.881	231.053	289.704	348.577	407.502	466.367	526.169	589.92	653.691	717.029
CP(C(C)C)C	4341	104.133	C5H13P	isopropyldimethylphosphane	19	6	InChI=1S/C5H13P/c1-5(2)6(3)4/h5H,1-4H3	InChIKey=DDTJHNQEGUTUIJ-UHFFFAOYSA-N	74.31	Pred	-99.35	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	12.661	13.689	66.851	122.249	178.976	236.484	294.416	352.535	410.682	468.751	527.746	590.689	653.64	716.163
CC(C)(CP)C	4342	104.133	C5H13P	neopentylphosphane	19	6	InChI=1S/C5H13P/c1-5(2,3)4-6/h4,6H2,1-3H3	InChIKey=HJPQKYUERLEXPG-UHFFFAOYSA-N	84.79	Pred	-78.71	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	2.118	3.176	58.048	115.262	173.856	233.27	293.113	353.151	413.221	473.213	534.124	598.978	663.847	728.273
CC(P)CCC	4343	104.133	C5H13P	pentan-2-ylphosphane	19	6	InChI=1S/C5H13P/c1-3-4-5(2)6/h5H,3-4,6H2,1-2H3	InChIKey=QJVNPOHYEQDGJB-UHFFFAOYSA-N	94.47	Pred	-84.59	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	16.164	17.221	71.843	128.919	187.47	246.888	306.791	366.917	427.098	487.212	548.265	613.271	678.298	742.889
CCC(P)CC	4344	104.133	C5H13P	pentan-3-ylphosphane	19	6	InChI=1S/C5H13P/c1-3-5(6)4-2/h5H,3-4,6H2,1-2H3	InChIKey=ITLYXTVUKSXJOR-UHFFFAOYSA-N	94.47	Pred	-84.59	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	14.286	15.341	69.903	126.927	185.424	244.796	304.648	364.719	424.844	484.91	545.91	610.864	675.839	740.381
CCCCCP	4345	104.133	C5H13P	pentylphosphane	19	6	InChI=1S/C5H13P/c1-2-3-4-5-6/h2-6H2,1H3	InChIKey=WEYHWRWGAACKIL-UHFFFAOYSA-N	108.91	Pred	-72.87	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	2.829	3.829	55.773	110.243	166.24	223.143	280.547	338.192	395.898	453.555	512.154	574.71	637.289	699.446
CPC(CC)C	4346	104.133	C5H13P	sec-butyl(methyl)phosphane	19	6	InChI=1S/C5H13P/c1-4-5(2)6-3/h5-6H,4H2,1-3H3	InChIKey=UVXWUIULOPKNHM-UHFFFAOYSA-N	73.31	Pred	-98.95	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	12.874	13.91	67.516	123.5	180.904	239.141	297.836	356.738	415.686	474.56	534.365	598.124	661.897	725.237
CPC(C)(C)C	4347	104.133	C5H13P	tert-butyl(methyl)phosphane	19	6	InChI=1S/C5H13P/c1-5(2,3)6-4/h6H,1-4H3	InChIKey=ZDQSBZHWCMBILH-UHFFFAOYSA-N	63.33	Pred	-93.16	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	12.609	13.661	67.929	124.443	182.279	240.893	299.918	359.118	418.341	477.478	537.537	601.531	665.538	729.105
CC(CC)(P)C	4348	104.133	C5H13P	tert-pentylphosphane	19	6	InChI=1S/C5H13P/c1-4-5(2,3)6/h4,6H2,1-3H3	InChIKey=FVVJVPOBXNQTGR-UHFFFAOYSA-N	84.79	Pred	-78.71	Pred	N		5	13	0	0	0	0	0	0	0	0	0	1	0	0	0	29.116	30.184	85.118	142.347	200.934	260.317	320.122	380.111	440.122	500.05	560.893	625.677	690.475	754.83
CSC(F)(C#C)	4349	104.142	C4H5FS	(1-fluoroprop-2-yn-1-yl)(methyl)sulfane	11	6	InChI=1S/C4H5FS/c1-3-4(5)6-2/h1,4H,2H3	InChIKey=BKAVZJDLXBHOLP-UHFFFAOYSA-N	89.16	Pred	-66.48	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	69.08	69.342	83.13	98.325	114.286	130.726	147.469	165.499	188.522	211.503	234.422	257.258	280.012	302.678
C=CSC(F)=C	4350	104.142	C4H5FS	(1-fluorovinyl)(vinyl)sulfane	11	6	InChI=1S/C4H5FS/c1-3-6-4(2)5/h3H,1-2H2	InChIKey=WJJHSBOYPMEPIA-UHFFFAOYSA-N	84.98	Pred	-92.42	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-15.942	-15.669	-1.254	14.66	31.398	48.654	66.248	85.148	109.061	132.943	156.771	180.521	204.201	227.798
C=CSC=C(F)	4351	104.142	C4H5FS	(2-fluorovinyl)(vinyl)sulfane	11	6	InChI=1S/C4H5FS/c1-2-6-4-3-5/h2-4H,1H2	InChIKey=JLHMZXIGANOOKD-UHFFFAOYSA-N	100.91	Pred	-82.46	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-10.813	-10.538	3.95	19.956	36.812	54.202	71.943	90.984	115.058	139.1	163.082	186.998	210.84	234.597
C(F)C#CSC	4352	104.142	C4H5FS	(3-fluoroprop-1-yn-1-yl)(methyl)sulfane	11	6	InChI=1S/C4H5FS/c1-6-4-2-3-5/h3H2,1H3	InChIKey=CQDXBRYXMICHLF-UHFFFAOYSA-N	112.58	Pred	-22.58	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	47.273	47.521	60.661	75.281	90.719	106.68	122.978	140.581	163.204	185.795	208.329	230.791	253.183	275.488
CSC(C#CF)	4353	104.142	C4H5FS	(3-fluoroprop-2-yn-1-yl)(methyl)sulfane	11	6	InChI=1S/C4H5FS/c1-6-4-2-3-5/h4H2,1H3	InChIKey=UJQALONMPOWBRP-UHFFFAOYSA-N	112.58	Pred	-22.58	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	94.43	94.671	107.435	121.604	136.544	151.969	167.71	184.737	206.778	228.78	250.718	272.583	294.372	316.076
CC#CSC(F)	4354	104.142	C4H5FS	(fluoromethyl)(prop-1-yn-1-yl)sulfane	11	6	InChI=1S/C4H5FS/c1-2-3-6-4-5/h4H2,1H3	InChIKey=GRPMOBRRMPCFIH-UHFFFAOYSA-N	112.58	Pred	-22.58	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	45.934	46.185	59.327	73.939	89.375	105.338	121.646	139.258	161.898	184.501	207.051	229.531	251.943	274.269
C(F)SC(C#C)	4355	104.142	C4H5FS	(fluoromethyl)(prop-2-yn-1-yl)sulfane	11	6	InChI=1S/C4H5FS/c1-2-3-6-4-5/h1H,3-4H2	InChIKey=KEUPASIVYCTELY-UHFFFAOYSA-N	103.73	Pred	-54.73	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	72.301	72.565	86.342	101.607	117.68	134.256	151.165	169.361	192.572	215.745	238.853	261.891	284.846	307.722
FC12C(S2)CC1	4356	104.142	C4H5FS	1-fluoro-5-thiabicyclo[2.1.0]pentane	11	6	InChI=1S/C4H5FS/c5-4-2-1-3(4)6-4/h3H,1-2H2	InChIKey=WZJDOYZGXOGCNW-UHFFFAOYSA-N	85.83	Pred	-30.26	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	42.665	42.999	60.628	80.02	100.375	121.328	142.644	165.289	192.957	220.601	248.189	275.703	303.148	330.506
SC(F)(CC#C)	4357	104.142	C4H5FS	1-fluorobut-3-yne-1-thiol	11	6	InChI=1S/C4H5FS/c1-2-3-4(5)6/h1,4,6H,3H2	InChIKey=HZEFLCOTSKKZME-UHFFFAOYSA-N	103.66	Pred	-61.22	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	54.561	54.834	69.1	84.837	101.376	118.418	135.775	154.423	178.083	201.7	225.248	248.727	272.126	295.438
SC(CF)(C#C)	4358	104.142	C4H5FS	1-fluorobut-3-yne-2-thiol	11	6	InChI=1S/C4H5FS/c1-2-4(6)3-5/h1,4,6H,3H2	InChIKey=GWSLAUANFWCOQL-UHFFFAOYSA-N	103.66	Pred	-61.22	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	57.433	57.7	71.866	87.508	103.96	120.919	138.211	156.79	180.383	203.935	227.429	250.849	274.189	297.443
SC(F)(C1)(C=C1)	4359	104.142	C4H5FS	1-fluorocyclobut-2-ene-1-thiol	11	6	InChI=1S/C4H5FS/c5-4(6)2-1-3-4/h1-2,6H,3H2	InChIKey=OQCPBMWDBCAGOJ-UHFFFAOYSA-N	106.45	Pred	-56.85	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	20.73	21.041	37.453	55.442	74.279	93.635	113.322	134.293	160.269	186.196	212.061	237.835	263.534	289.14
FC(C)C1=CS1	4360	104.142	C4H5FS	2-(1-fluoroethyl)thiirene	11	6	InChI=1S/C4H5FS/c1-3(5)4-2-6-4/h2-3H,1H3	InChIKey=JQHHNMDKIZIOAR-UHFFFAOYSA-N	90.27	Pred	-50.39	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	62.484	62.742	76.417	91.648	107.739	124.367	141.348	159.635	182.939	206.218	229.433	252.577	275.65	298.633
FC(C1CS1)=C	4361	104.142	C4H5FS	2-(1-fluorovinyl)thiirane	11	6	InChI=1S/C4H5FS/c1-3(5)4-2-6-4/h4H,1-2H2	InChIKey=LAXQRYRIZAJAJT-UHFFFAOYSA-N	88.32	Pred	-60.08	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	-2.372	-2.097	12.43	28.588	45.644	63.256	81.23	100.512	124.82	149.101	173.321	197.477	221.554	245.551
FCCC1=CS1	4362	104.142	C4H5FS	2-(2-fluoroethyl)thiirene	11	6	InChI=1S/C4H5FS/c5-2-1-4-3-6-4/h3H,1-2H2	InChIKey=RMXVGFJPRFRVIS-UHFFFAOYSA-N	104.81	Pred	-38.64	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	74.845	75.125	89.808	106.128	123.358	141.163	159.337	178.831	203.36	227.868	252.318	276.705	301.015	325.248
FC=CC1CS1	4363	104.142	C4H5FS	2-(2-fluorovinyl)thiirane	11	6	InChI=1S/C4H5FS/c5-2-1-4-3-6-4/h1-2,4H,3H2	InChIKey=WSDWPRKDEUBUKE-UHFFFAOYSA-N	104.16	Pred	-50.13	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	10.506	10.805	26.462	43.781	62.017	80.841	100.037	120.552	146.104	171.636	197.111	222.524	247.861	273.118
CC(S1)=C1CF	4364	104.142	C4H5FS	2-(fluoromethyl)-3-methylthiirene	11	6	InChI=1S/C4H5FS/c1-3-4(2-5)6-3/h2H2,1H3	InChIKey=JUOKVMWEUAMDNZ-UHFFFAOYSA-N	102.76	Pred	-32.98	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	53.494	53.755	67.429	82.669	98.795	115.476	132.523	150.89	174.287	197.659	220.972	244.218	267.393	290.49
FC(S1)=C1CC	4365	104.142	C4H5FS	2-ethyl-3-fluorothiirene	11	6	InChI=1S/C4H5FS/c1-2-3-4(5)6-3/h2H2,1H3	InChIKey=WDTVOYCJDSDYGD-UHFFFAOYSA-N	102.76	Pred	-32.98	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	85.666	85.935	99.985	115.598	132.088	149.146	166.568	185.313	209.09	232.846	256.554	280.193	303.77	327.258
FC1C2(CC2)S1	4366	104.142	C4H5FS	2-fluoro-1-thiaspiro[2.2]pentane	11	6	InChI=1S/C4H5FS/c5-3-4(6-3)1-2-4/h3H,1-2H2	InChIKey=IQZCUNCJOOHEBD-UHFFFAOYSA-N	85.83	Pred	-30.26	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	55.524	55.839	72.524	90.895	110.2	130.076	150.321	171.88	198.469	225.026	251.523	277.952	304.307	330.581
FC1(C=C)CS1	4367	104.142	C4H5FS	2-fluoro-2-vinylthiirane	11	6	InChI=1S/C4H5FS/c1-2-4(5)3-6-4/h2H,1,3H2	InChIKey=UHCAMKVGACKFOX-UHFFFAOYSA-N	82.05	Pred	-42.98	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	13.884	14.184	29.88	47.168	65.335	84.05	103.114	123.487	148.882	174.244	199.549	224.782	249.938	275.012
FC1C(C=C)S1	4368	104.142	C4H5FS	2-fluoro-3-vinylthiirane	11	6	InChI=1S/C4H5FS/c1-2-3-4(5)6-3/h2-4H,1H2	InChIKey=GFEYJDFFVCUCJQ-UHFFFAOYSA-N	87.9	Pred	-55.34	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	19.499	19.772	34.235	50.343	67.358	84.947	102.908	122.19	146.509	170.798	195.034	219.207	243.303	267.324
FC1CC2C1S2	4369	104.142	C4H5FS	2-fluoro-5-thiabicyclo[2.1.0]pentane	11	6	InChI=1S/C4H5FS/c5-2-1-3-4(2)6-3/h2-4H,1H2	InChIKey=JQZRRIOJOMTFML-UHFFFAOYSA-N	91.64	Pred	-42.64	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	44.113	44.446	62.116	81.587	102.045	123.104	144.541	167.308	195.099	222.867	250.579	278.221	305.785	333.264
SC(C(F)C#C)	4370	104.142	C4H5FS	2-fluorobut-3-yne-1-thiol	11	6	InChI=1S/C4H5FS/c1-2-4(5)3-6/h1,4,6H,3H2	InChIKey=YFNPREXNRFBIQD-UHFFFAOYSA-N	103.66	Pred	-61.22	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	64.496	64.771	79.277	95.252	112.034	129.314	146.913	165.801	189.7	213.555	237.345	261.062	284.693	308.242
SC(F)(C)(C#C)	4371	104.142	C4H5FS	2-fluorobut-3-yne-2-thiol	11	6	InChI=1S/C4H5FS/c1-3-4(2,5)6/h1,6H,2H3	InChIKey=LYYDSMDZJFKQSQ-UHFFFAOYSA-N	94.12	Pred	-55.29	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	36.632	36.908	51.172	66.784	83.121	99.909	116.983	135.322	158.663	181.949	205.159	228.287	251.339	274.291
SC(C1)(C(F)=C1)	4372	104.142	C4H5FS	2-fluorocyclobut-2-ene-1-thiol	11	6	InChI=1S/C4H5FS/c5-3-1-2-4(3)6/h1,4,6H,2H2	InChIKey=YTOOAKBSZSPHDZ-UHFFFAOYSA-N	116.87	Pred	-59.5	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	31.368	31.671	47.703	65.336	83.839	102.875	122.255	142.928	168.612	194.263	219.843	245.351	270.775	296.108
SC(C1)(C=C1F)	4373	104.142	C4H5FS	3-fluorocyclobut-2-ene-1-thiol	11	6	InChI=1S/C4H5FS/c5-3-1-4(6)2-3/h1,4,6H,2H2	InChIKey=KORVSJWUHNBKIM-UHFFFAOYSA-N	116.87	Pred	-59.5	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	28.987	29.291	45.361	63.034	81.571	100.649	120.063	140.772	166.491	192.178	217.792	243.335	268.788	294.16
FC1C2(C1)CS2	4374	104.142	C4H5FS	4-fluoro-1-thiaspiro[2.2]pentane	11	6	InChI=1S/C4H5FS/c5-3-1-4(3)2-6-4/h3H,1-2H2	InChIKey=DIXXIIVXLUBVPX-UHFFFAOYSA-N	85.83	Pred	-30.26	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	57.114	57.434	74.097	92.451	111.722	131.573	151.779	173.293	199.835	226.345	252.799	279.18	305.477	331.697
SC(CC#CF)	4375	104.142	C4H5FS	4-fluorobut-3-yne-1-thiol	11	6	InChI=1S/C4H5FS/c5-3-1-2-4-6/h6H,2,4H2	InChIKey=RVGQHTLUOPBFBM-UHFFFAOYSA-N	126.54	Pred	-17.47	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	92.183	92.453	106.618	122.263	138.733	155.723	173.048	191.677	215.329	238.949	262.51	286.005	309.423	332.761
SC(C)(C#CF)	4376	104.142	C4H5FS	4-fluorobut-3-yne-2-thiol	11	6	InChI=1S/C4H5FS/c1-4(6)2-3-5/h4,6H,1H3	InChIKey=WJOORZKZCHQFME-UHFFFAOYSA-N	112.51	Pred	-29.07	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	81.151	81.412	95.092	110.168	126.017	142.35	159.004	176.943	199.898	222.818	245.675	268.455	291.165	313.786
SC(C1F)(C=C1)	4377	104.142	C4H5FS	4-fluorocyclobut-2-ene-1-thiol	11	6	InChI=1S/C4H5FS/c5-3-1-2-4(3)6/h1-4,6H	InChIKey=QLZVFJRDXQQFDZ-UHFFFAOYSA-N	112.08	Pred	-69.27	Pred	N		4	5	0	0	0	0	1	0	0	0	0	0	1	0	0	30.644	30.953	47.186	65.044	83.773	103.039	122.645	143.547	169.456	195.328	221.123	246.849	272.487	298.038
F[Si]1(O)CC=C1	4378	104.155	C3H5FOSi	1-fluoro-1,2-dihydrosilet-1-ol	11	6	InChI=1S/C3H5FOSi/c4-6(5)2-1-3-6/h1-2,5H,3H2	InChIKey=HJFDYRXYXBWCMP-UHFFFAOYSA-N	94.79	Pred	-17.35	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	1	-557.238	-556.765	-532.709	-507.926	-482.745	-457.35	-431.852	-406.326	-380.81	-355.342	-329.943	-304.612	-279.353	-254.182
F[Si](C#C)(O)C	4379	104.155	C3H5FOSi	ethynylfluoro(methyl)silanol	11	6	InChI=1S/C3H5FOSi/c1-3-6(2,4)5/h1,5H,2H3	InChIKey=HABDZFONCOZGBE-UHFFFAOYSA-N	103.05	Pred	-43.42	Pred	N		3	5	0	0	0	0	1	0	0	0	1	0	0	0	1	-541.788	-541.368	-520.019	-498.228	-476.214	-454.079	-431.904	-409.74	-387.616	-365.55	-343.562	-321.648	-299.821	-278.08
O=C(C)CSC	4380	104.167	C4H8OS	1-(methylthio)propan-2-one	14	6	InChI=1S/C4H8OS/c1-4(5)3-6-2/h3H2,1-2H3	InChIKey=UKFADLGENFFWHR-UHFFFAOYSA-N	138.64	Pred	-43.35	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-119.491	-118.868	-86.609	-52.356	-17.013	18.974	55.331	92.969	135.574	178.069	220.418	262.609	304.623	346.453
C1COCSC1	4381	104.167	C4H8OS	1,3-oxathiane	14	6	InChI=1S/C4H8OS/c1-2-5-4-6-3-1/h1-4H2	InChIKey=QVFHFKPGBODJJB-UHFFFAOYSA-N	137.35	Pred	-28.07	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-61.075	-60.366	-23.621	15.512	55.969	97.208	138.914	181.964	230.024	278.003	325.858	373.577	421.121	468.503
O1CCSCC1	4382	104.167	C4H8OS	1,4-oxathiane	14	6	InChI=1S/C4H8OS/c1-3-6-4-2-5-1/h1-4H2	InChIKey=JBYHSSAVUBIJMK-UHFFFAOYSA-N	147	Exp	-28.07	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-70.875	-70.165	-33.419	5.71	46.168	87.406	129.108	172.15	220.199	268.174	316.021	363.726	411.272	458.64
CSCC1OC1	4383	104.167	C4H8OS	2-((methylthio)methyl)oxirane	14	6	InChI=1S/C4H8OS/c1-6-3-4-2-5-4/h4H,2-3H2,1H3	InChIKey=OSIXFNQHNPOVIA-UHFFFAOYSA-N	126.96	Pred	-49.47	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	36.86	37.505	70.777	106.181	142.744	179.994	217.638	256.581	300.496	344.31	387.981	431.49	474.833	517.99
CCSCC=O	4384	104.167	C4H8OS	2-(ethylthio)acetaldehyde	14	6	InChI=1S/C4H8OS/c1-2-6-4-3-5/h3H,2,4H2,1H3	InChIKey=HFBNUVNBTPEIRY-UHFFFAOYSA-N	151.59	Pred	-43.53	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-73.074	-72.476	-41.539	-8.518	25.651	60.504	95.76	132.325	173.871	215.318	256.629	297.789	338.775	379.588
OCCSC=C	4385	104.167	C4H8OS	2-(vinylthio)ethan-1-ol	14	6	InChI=1S/C4H8OS/c1-2-6-4-3-5/h2,5H,1,3-4H2	InChIKey=CJDXLHTYSXHWDC-UHFFFAOYSA-N	175.98	Pred	-27.88	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-25.934	-25.311	7.088	41.509	77.043	113.239	149.825	187.701	230.555	273.309	315.932	358.391	400.687	442.807
CSC1COC1	4386	104.167	C4H8OS	3-(methylthio)oxetane	14	6	InChI=1S/C4H8OS/c1-6-4-2-5-3-4/h4H,2-3H2,1H3	InChIKey=DSBLNGNIKQEOSV-UHFFFAOYSA-N	129.06	Pred	-50.62	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	14.103	14.764	48.942	85.331	122.924	161.226	199.933	239.942	284.931	329.828	374.579	419.172	463.596	507.845
O=CCCSC	4387	104.167	C4H8OS	3-(methylthio)propanal	14	6	InChI=1S/C4H8OS/c1-6-4-2-3-5/h3H,2,4H2,1H3	InChIKey=CLUWOWRTHNNBBU-UHFFFAOYSA-N	166	Exp	-43.53	Pred	Y	(Fox and Wallace. 1997)	4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-68.224	-67.609	-35.675	-1.663	33.495	69.331	105.562	143.096	185.6	228.016	270.286	312.397	354.345	396.108
SC(C(C)=O)C	4388	104.167	C4H8OS	3-mercaptobutan-2-one	14	6	InChI=1S/C4H8OS/c1-3(5)4(2)6/h4,6H,1-2H3	InChIKey=XLMPYCGSRHSSSX-UHFFFAOYSA-N	138.57	Pred	-49.84	Pred	Y	(The Good Scents Company)	4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-131.285	-130.655	-98.237	-63.825	-28.321	7.834	44.366	82.176	124.962	167.64	210.167	252.535	294.732	336.751
COC1CSC1	4389	104.167	C4H8OS	3-methoxythietane	14	6	InChI=1S/C4H8OS/c1-5-4-2-6-3-4/h4H,2-3H2,1H3	InChIKey=RTZXOYWQMBKWJN-UHFFFAOYSA-N	121.22	Pred	-33.55	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-23.94	-23.276	11.102	47.734	85.605	124.201	163.228	203.571	248.9	294.142	339.251	384.203	428.991	473.607
OC(CCC)=S	4390	104.167	C4H8OS	butanethioic O-acid	14	6	InChI=1S/C4H8OS/c1-2-3-4(5)6/h2-3H2,1H3,(H,5,6)	InChIKey=DGAODIKUWGRDBO-UHFFFAOYSA-N	171.83	Pred	-6.05	Pred	Y	(Boustie et al. 2005)	4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-66.029	-65.385	-32.154	3.237	39.831	77.141	114.873	153.917	197.958	241.914	285.737	329.412	372.921	416.262
S=C(C)OCC	4391	104.167	C4H8OS	O-ethyl ethanethioate	14	6	InChI=1S/C4H8OS/c1-3-5-4(2)6/h3H2,1-2H3	InChIKey=IEPFHYMMMGMRNF-UHFFFAOYSA-N	116.4	Exp	-37.66	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-39.948	-39.317	-6.633	28.174	64.16	100.845	137.946	176.355	219.744	263.048	306.21	349.223	392.069	434.742
CC(SCC)=O	4392	104.167	C4H8OS	S-ethyl ethanethioate	14	6	InChI=1S/C4H8OS/c1-3-6-4(2)5/h3H2,1-2H3	InChIKey=APTGPWJUOYMUCE-UHFFFAOYSA-N	116.4	Exp	-43.35	Pred	Y	(Swiegers and Pretorius 2005)	4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-138.822	-138.222	-107.254	-74.276	-40.186	-5.434	29.703	66.141	107.555	148.864	190.035	231.048	271.892	312.565
O=C(SC)CC	4393	104.167	C4H8OS	S-methyl propanethioate	14	6	InChI=1S/C4H8OS/c1-3-4(5)6-2/h3H2,1-2H3	InChIKey=AIILTVHCLAEMDA-UHFFFAOYSA-N	138.64	Pred	-43.35	Pred	Y	(Romoli et al. 2014)	4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-128.269	-127.655	-96.026	-62.4	-27.671	7.718	43.483	80.542	122.575	164.51	206.295	247.925	289.386	330.669
[H][C@]1(O)CSCC1	4394	104.167	C4H8OS	tetrahydrothiophen-3-ol	14	6	InChI=1S/C4H8OS/c5-4-1-2-6-3-4/h4-5H,1-3H2	InChIKey=BJYXNFYVCZIXQC-UHFFFAOYSA-N	175.89	Pred	-0.05	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-123.043	-122.368	-87.299	-49.956	-11.363	27.969	67.734	108.824	154.906	200.903	246.765	292.475	338.03	383.411
O=S1CCCC1	4395	104.167	C4H8OS	tetrahydrothiophene 1-oxide	14	6	InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2	InChIKey=ISXOBTBCNRIIQO-UHFFFAOYSA-N	184.18	Pred	-12.89	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-59.414	-58.715	-22.54	15.982	55.81	96.409	137.463	179.853	227.247	274.565	321.753	368.801	415.683	462.406
OCC1CSC1	4396	104.167	C4H8OS	thietan-3-ylmethanol	14	6	InChI=1S/C4H8OS/c5-1-4-2-6-3-4/h4-5H,1-3H2	InChIKey=WTRVLKQKYDECIP-UHFFFAOYSA-N	180.73	Pred	3.12	Pred	N		4	8	0	0	0	0	0	0	0	0	1	0	1	0	0	-56.927	-56.295	-23.574	11.373	47.539	84.428	121.733	160.354	203.961	247.479	290.865	334.089	377.156	420.048
NC(N(C)C)=S	4397	104.171	C3H8N2S	1,1-dimethylthiourea	14	6	InChI=1S/C3H8N2S/c1-5(2)3(4)6/h1-2H3,(H2,4,6)	InChIKey=ZQGWBPQBZHMUFG-UHFFFAOYSA-N	223	Pred	64	Exp	Y	(de Lacy Costello et al. 2014)	3	8	0	0	0	0	0	0	0	2	0	0	1	0	0	145.756	146.532	186.398	228.348	271.428	315.156	359.236	404.56	454.818	504.919	554.836	604.55	654.04	703.319
CNC(NC)=S	4398	104.171	C3H8N2S	1,3-dimethylthiourea	14	6	InChI=1S/C3H8N2S/c1-4-3(6)5-2/h1-2H3,(H2,4,5,6)	InChIKey=VLCDUOXHFNUCKK-UHFFFAOYSA-N	225.17	Pred	28.64	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	1	0	0	149.883	150.631	189.175	229.855	271.699	314.221	357.122	401.285	450.388	499.356	548.133	596.72	645.094	693.252
NC(NCC)=S	4399	104.171	C3H8N2S	1-ethylthiourea	14	6	InChI=1S/C3H8N2S/c1-2-5-3(4)6/h2H2,1H3,(H3,4,5,6)	InChIKey=GMEHFXXZSWDEDB-UHFFFAOYSA-N	239.54	Pred	112	Exp	N		3	8	0	0	0	0	0	0	0	2	0	0	1	0	0	106.239	107.003	146.278	187.633	230.11	273.236	316.719	361.451	411.117	460.638	509.965	559.101	608.018	656.724
CSC=C(N)N	4400	104.171	C3H8N2S	2-(methylthio)ethene-1,1-diamine	14	6	InChI=1S/C3H8N2S/c1-6-2-3(4)5/h2H,4-5H2,1H3	InChIKey=QUBUDYQOJUNCQA-UHFFFAOYSA-N	189.79	Pred	14.72	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	1	0	0	128.804	129.589	169.968	212.269	255.593	299.489	343.69	389.104	439.432	489.593	539.553	589.311	638.843	688.153
S=C(C(C)N)N	4401	104.171	C3H8N2S	2-aminopropanethioamide	14	6	InChI=1S/C3H8N2S/c1-2(4)3(5)6/h2H,4H2,1H3,(H2,5,6)	InChIKey=DFOUVXZLAJTTNU-UHFFFAOYSA-N	187.35	Pred	16.96	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	1	0	0	129.84	130.614	170.353	212.257	255.322	299.054	343.153	388.514	438.81	488.964	538.939	588.708	638.272	687.622
S=C(CCN)N	4402	104.171	C3H8N2S	3-aminopropanethioamide	14	6	InChI=1S/C3H8N2S/c4-2-1-3(5)6/h1-2,4H2,(H2,5,6)	InChIKey=GJOIQSQHPIBZCD-UHFFFAOYSA-N	199.53	Pred	26.05	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	1	0	0	144.819	145.594	185.395	227.373	270.528	314.371	358.59	404.08	454.508	504.805	554.922	604.844	654.56	704.055
CCSC(N)=N	4403	104.171	C3H8N2S	ethyl carbamimidothioate	14	6	InChI=1S/C3H8N2S/c1-2-6-3(4)5/h2H2,1H3,(H3,4,5)	InChIKey=VFIZBHJTOHUOEK-UHFFFAOYSA-N	196.21	Pred	18.88	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	1	0	0	131.41	132.185	171.833	213.51	256.27	299.64	343.333	388.256	438.09	487.773	537.254	586.53	635.582	684.412
CSC(NC)=N	4404	104.171	C3H8N2S	methyl methylcarbamimidothioate	14	6	InChI=1S/C3H8N2S/c1-5-3(4)6-2/h1-2H3,(H2,4,5)	InChIKey=MVEAMNWCFZZFCL-UHFFFAOYSA-N	180.23	Pred	-1.09	Pred	N		3	8	0	0	0	0	0	0	0	2	0	0	1	0	0	159.755	160.534	200.48	242.487	285.597	329.322	373.376	418.666	468.864	518.903	568.744	618.379	667.782	716.968
O[Si]1(OC)CC1	4406	104.18	C3H8O2Si	1-methoxysiliran-1-ol	14	6	InChI=1S/C3H8O2Si/c1-5-6(4)2-3-6/h4H,2-3H2,1H3	InChIKey=AFEGKPLXZHOSEU-UHFFFAOYSA-N	111.95	Pred	-0.14	Pred	N		3	8	0	0	0	0	0	0	0	0	2	0	0	0	1	-463.947	-463.151	-422.324	-380.326	-337.681	-294.703	-251.581	-208.441	-165.36	-122.396	-79.57	-36.915	5.583	47.903
C1SC=CS1	4407	104.185	C3H4S2	1,3-dithiole	9	5	InChI=1S/C3H4S2/c1-2-5-3-4-1/h1-2H,3H2	InChIKey=IVJFXSLMUSQZMC-UHFFFAOYSA-N	149.11	Pred	-2.69	Pred	Y	(Gu et al. 2013)	3	4	0	0	0	0	0	0	0	0	0	0	2	0	0	111.756	111.837	116.779	123.974	132.348	141.464	151.08	163.223	185.38	207.5	229.567	251.567	273.506	295.378
C1C=CSS1	4408	104.185	C3H4S2	3H-1,2-dithiole	9	5	InChI=1S/C3H4S2/c1-2-4-5-3-1/h1-2H,3H2	InChIKey=PCGDBWLKAYKBTN-UHFFFAOYSA-N	149.11	Pred	-2.69	Pred	N		3	4	0	0	0	0	0	0	0	0	0	0	2	0	0	103.995	104.067	108.577	115.415	123.493	132.356	141.756	153.706	175.699	197.67	219.597	241.473	263.292	285.048
S=CCC=S	4409	104.185	C3H4S2	propanedithial	9	5	InChI=1S/C3H4S2/c4-2-1-3-5/h2-3H,1H2	InChIKey=XSHAYXMCCUFYNF-UHFFFAOYSA-N	5.83	Pred	-116.09	Pred	Y	(Fox and Wallace. 1997)	3	4	0	0	0	0	0	0	0	0	0	0	2	0	0	223.778	223.806	226.128	230.758	236.608	243.232	250.387	260.082	279.804	299.502	319.149	338.735	358.26	377.72
C[Si]1(CC1)CF	4410	104.199	C4H9FSi	1-(fluoromethyl)-1-methylsilirane	15	6	InChI=1S/C4H9FSi/c1-6(4-5)2-3-6/h2-4H2,1H3	InChIKey=RZFXNAXOGNIETA-UHFFFAOYSA-N	15.8	Pred	-63.81	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	0	0	1	-196.444	-195.73	-158.99	-120.85	-81.893	-42.467	-2.809	36.944	76.693	116.371	155.939	195.377	234.669	273.803
F[Si]1(CC)CC1	4411	104.199	C4H9FSi	1-ethyl-1-fluorosilirane	15	6	InChI=1S/C4H9FSi/c1-2-6(5)3-4-6/h2-4H2,1H3	InChIKey=PCKSOLBOYQSNJU-UHFFFAOYSA-N	15.8	Pred	-63.81	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	0	0	1	-376.183	-375.471	-338.749	-300.537	-261.44	-221.831	-181.951	-141.953	-101.94	-61.98	-22.123	17.612	57.212	96.669
F[Si]1(CCC1)C	4412	104.199	C4H9FSi	1-fluoro-1-methylsiletane	15	6	InChI=1S/C4H9FSi/c1-6(5)3-2-4-6/h2-4H2,1H3	InChIKey=BPUKMOHRFXDEEA-UHFFFAOYSA-N	18.27	Pred	-64.85	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	0	0	1	-394.381	-393.639	-355.476	-315.805	-275.256	-234.202	-192.894	-151.48	-110.064	-68.706	-27.458	13.665	54.648	95.481
C[Si]1(CC1F)C	4413	104.199	C4H9FSi	2-fluoro-1,1-dimethylsilirane	15	6	InChI=1S/C4H9FSi/c1-6(2)3-4(6)5/h4H,3H2,1-2H3	InChIKey=VYGOQNASIHPHQP-UHFFFAOYSA-N	7.94	Pred	-68.22	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	0	0	1	-211.653	-210.948	-174.795	-137.315	-99.061	-60.371	-21.461	17.523	56.501	95.394	134.176	172.822	211.318	249.664
F[Si](C)(C=C)C	4414	104.199	C4H9FSi	fluorodimethyl(vinyl)silane	15	6	InChI=1S/C4H9FSi/c1-4-6(2,3)5/h4H,1H2,2-3H3	InChIKey=GYWIDSZAIGIHMH-UHFFFAOYSA-N	19.58	Pred	-116.93	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	0	0	1	-395.397	-394.707	-359.461	-322.985	-285.79	-248.179	-210.365	-172.473	-134.591	-96.793	-59.107	-21.553	15.856	53.107
SCC(C)(C)C	4415	104.211	C5H12S	2,2-dimethylpropane-1-thiol	18	6	InChI=1S/C5H12S/c1-5(2,3)4-6/h6H,4H2,1-3H3	InChIKey=LSUXMVNABVPWMF-UHFFFAOYSA-N	107.34	Pred	-69.58	Pred	N		5	12	0	0	0	0	0	0	0	0	0	0	1	0	0	7.384	8.302	55.526	105.444	156.881	209.214	262.062	316.258	375.439	434.491	493.357	552	610.413	668.575
SCC(CC)C	4416	104.211	C5H12S	2-methylbutane-1-thiol	18	6	InChI=1S/C5H12S/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3	InChIKey=WGQKBCSACFQGQY-UHFFFAOYSA-N	116.5	Exp	-75.56	Pred	Y	(Considine and Kulik 2008)	5	12	0	0	0	0	0	0	0	0	0	0	1	0	0	13.927	14.792	59.619	107.264	156.517	206.73	257.497	309.651	366.806	423.848	480.713	537.376	593.809	649.999
SC(C)(CC)C	4417	104.211	C5H12S	2-methylbutane-2-thiol	18	6	InChI=1S/C5H12S/c1-4-5(2,3)6/h6H,4H2,1-3H3	InChIKey=IQIBYAHJXQVQGB-UHFFFAOYSA-N	99.1	Exp	-69.58	Pred	N		5	12	0	0	0	0	0	0	0	0	0	0	1	0	0	8.84	9.754	56.838	106.613	157.922	210.138	262.878	316.973	376.055	435.012	493.788	552.345	610.673	668.749
SCCC(C)C	4418	104.211	C5H12S	3-methylbutane-1-thiol	18	6	InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3	InChIKey=GIJGXNFNUUFEGH-UHFFFAOYSA-N	120	Exp	-75.56	Pred	Y	(Kjaer 1977, Irwin et al. 2012)	5	12	0	0	0	0	0	0	0	0	0	0	1	0	0	16.856	17.736	63.503	112.086	162.277	213.436	265.149	318.241	376.339	434.331	492.138	549.747	607.125	664.263
SC(C(C)C)C	4419	104.211	C5H12S	3-methylbutane-2-thiol	18	6	InChI=1S/C5H12S/c1-4(2)5(3)6/h4-6H,1-3H3	InChIKey=BFLXFRNPNMTTAA-UHFFFAOYSA-N	102.42	Pred	-87.22	Pred	Y	(Gu et al. 2013)	5	12	0	0	0	0	0	0	0	0	0	0	1	0	0	12.379	13.278	59.628	108.725	159.381	210.976	263.099	316.592	375.08	433.445	491.642	549.616	607.361	664.864
CSCCCC	4420	104.211	C5H12S	butyl(methyl)sulfane	18	6	InChI=1S/C5H12S/c1-3-4-5-6-2/h3-5H2,1-2H3	InChIKey=WCXXISMIJBRDQK-UHFFFAOYSA-N	123.5	Exp	-97.8	Exp	Y	(de Lacy Costello et al. 2014)	5	12	0	0	0	0	0	0	0	0	0	0	1	0	0	26.494	27.354	72.053	119.588	168.747	218.876	269.57	321.654	378.743	435.729	492.543	549.154	605.542	661.679
CCSC(C)C	4421	104.211	C5H12S	ethyl(isopropyl)sulfane	18	6	InChI=1S/C5H12S/c1-4-6-5(2)3/h5H,4H2,1-3H3	InChIKey=NZUQQADVSXWVNW-UHFFFAOYSA-N	107.5	Exp	-122.2	Exp	Y	(Irwin et al. 2012)	5	12	0	0	0	0	0	0	0	0	0	0	1	0	0	13.974	14.855	60.429	108.776	158.711	209.594	261.023	313.834	371.642	429.345	486.866	544.186	601.274	658.118
CCSCCC	4422	104.211	C5H12S	ethyl(propyl)sulfane	18	6	InChI=1S/C5H12S/c1-3-5-6-4-2/h3-5H2,1-2H3	InChIKey=ZDDDFDQTSXYYSE-UHFFFAOYSA-N	116.75	Pred	-69.07	Pred	Y	(Gu et al. 2013)	5	12	0	0	0	0	0	0	0	0	0	0	1	0	0	23.38	24.242	68.806	116.21	165.245	215.253	265.83	317.8	374.777	431.652	488.358	544.858	601.136	657.174
CSCC(C)C	4423	104.211	C5H12S	isobutyl(methyl)sulfane	18	6	InChI=1S/C5H12S/c1-5(2)4-6-3/h5H,4H2,1-3H3	InChIKey=UYVGFIKOUAFDOZ-UHFFFAOYSA-N	112.5	Exp	-80.73	Pred	Y	(Gu et al. 2013)	5	12	0	0	0	0	0	0	0	0	0	0	1	0	0	27.286	28.167	73.732	122.055	171.94	222.757	274.113	326.839	384.557	442.158	499.574	556.786	613.767	670.498
SCCCCC	4424	104.211	C5H12S	pentane-1-thiol	18	6	InChI=1S/C5H12S/c1-2-3-4-5-6/h6H,2-5H2,1H3	InChIKey=ZRKMQKLGEQPLNS-UHFFFAOYSA-N	126.6	Exp	-75.7	Exp	Y	(The Good Scents Company , Gu et al. 2013)	5	12	0	0	0	0	0	0	0	0	0	0	1	0	0	17.046	17.902	62.291	109.595	158.575	208.556	259.126	311.097	368.084	424.974	481.7	538.225	594.525	650.586
SC(CCC)C	4425	104.211	C5H12S	pentane-2-thiol	18	6	InChI=1S/C5H12S/c1-3-4-5(2)6/h5-6H,3-4H2,1-2H3	InChIKey=QUSTYFNPKBDELJ-UHFFFAOYSA-N	112.9	Exp	-169	Exp	Y	(DNP 2017)	5	12	0	0	0	0	0	0	0	0	0	0	1	0	0	9.949	10.822	56.076	104.149	153.832	204.483	255.694	308.292	365.898	423.387	480.709	537.825	594.71	651.358
SC(CC)CC	4426	104.211	C5H12S	pentane-3-thiol	18	6	InChI=1S/C5H12S/c1-3-5(6)4-2/h5-6H,3-4H2,1-2H3	InChIKey=WICKAMSPKJXSGN-UHFFFAOYSA-N	105	Exp	-110.8	Exp	Y	(de Lacy Costello et al. 2014)	5	12	0	0	0	0	0	0	0	0	0	0	1	0	0	9.648	10.515	55.368	103.044	152.337	202.596	253.415	305.617	362.83	419.932	476.86	533.583	590.074	646.332
CSC(CC)C	4427	104.211	C5H12S	sec-butyl(methyl)sulfane	18	6	InChI=1S/C5H12S/c1-4-5(2)6-3/h5H,4H2,1-3H3	InChIKey=IJRCRFQMYAJPPO-UHFFFAOYSA-N	102.49	Pred	-80.73	Pred	N		5	12	0	0	0	0	0	0	0	0	0	0	1	0	0	25.386	26.267	71.842	120.182	170.1	220.962	272.368	325.146	382.921	440.58	498.068	555.341	612.389	669.193
CSC(C)(C)C	4428	104.211	C5H12S	tert-butyl(methyl)sulfane	18	6	InChI=1S/C5H12S/c1-5(2,3)6-4/h1-4H3	InChIKey=CJFVCTVYZFTORU-UHFFFAOYSA-N	92.94	Pred	-74.81	Pred	N		5	12	0	0	0	0	0	0	0	0	0	0	1	0	0	20.302	21.242	69.658	120.713	173.255	226.684	280.615	335.888	396.137	456.264	516.201	575.914	635.398	694.626
C[Si](CC)(O)C	4429	104.224	C4H12OSi	ethyldimethylsilanol	18	6	InChI=1S/C4H12OSi/c1-4-6(2,3)5/h5H,4H2,1-3H3	InChIKey=AXCGWVYNDXPANP-UHFFFAOYSA-N	120	Exp	-57.76	Pred	N		4	12	0	0	0	0	0	0	0	0	1	0	0	0	1	-346.489	-345.469	-293.317	-239.52	-184.785	-129.542	-74.079	-18.575	36.861	92.144	147.218	202.068	256.673	311.028
C[Si](C)(OC)C	4430	104.224	C4H12OSi	methoxytrimethylsilane	18	6	InChI=1S/C4H12OSi/c1-5-6(2,3)4/h1-4H3	InChIKey=POPACFLNWGUDSR-UHFFFAOYSA-N	46.42	Pred	-97.39	Pred	N		4	12	0	0	0	0	0	0	0	0	1	0	0	0	1	-294.137	-293.109	-240.54	-186.31	-131.133	-75.432	-19.506	36.47	92.382	148.139	203.694	259.019	314.107	368.943
C(Cl)(F)(F)(F)	4432	104.456	CClF3	chlorotrifluoromethane	5	5	InChI=1S/CClF3/c2-1(3,4)5	InChIKey=AFYPFACVUDMOHA-UHFFFAOYSA-N	-81.4	Exp	-181	Exp	N		1	0	0	0	0	1	3	0	0	0	0	0	0	0	0	-665.869	-665.599	-651.99	-638.348	-624.698	-611.064	-597.449	-583.865	-570.308	-556.782	-543.292	-529.826	-516.387	-502.971
OC(=O)C#C(Cl)	4433	104.489	C3HClO2	3-chloropropiolic acid	7	6	InChI=1S/C3HClO2/c4-2-1-3(5)6/h(H,5,6)	InChIKey=FAHNQEQHVOLRSI-UHFFFAOYSA-N	192.3	Pred	35.73	Pred	N		3	1	0	0	0	1	0	0	0	0	2	0	0	0	0	-75.532	-75.388	-68.099	-60.855	-53.642	-46.447	-39.262	-32.087	-24.926	-17.777	-10.644	-3.525	3.582	10.675
C(Cl)(F)=C(C#C)	4434	104.508	C4H2ClF	1-chloro-1-fluorobut-1-en-3-yne	8	6	InChI=1S/C4H2ClF/c1-2-3-4(5)6/h1,3H	InChIKey=XLCGUJARDGPVGN-UHFFFAOYSA-N	71.12	Pred	-76.01	Pred	N		4	2	0	0	0	1	1	0	0	0	0	0	0	0	0	80.921	81.011	85.654	90.47	95.416	100.479	105.623	110.832	116.085	121.378	126.69	132.021	137.363	142.71
C(Cl)=C(F)(C#C)	4435	104.508	C4H2ClF	1-chloro-2-fluorobut-1-en-3-yne	8	6	InChI=1S/C4H2ClF/c1-2-4(6)3-5/h1,3H	InChIKey=QFIKNLSMAIENSV-UHFFFAOYSA-N	71.12	Pred	-76.01	Pred	N		4	2	0	0	0	1	1	0	0	0	0	0	0	0	0	93.524	93.611	98.153	102.87	107.724	112.687	117.731	122.842	127.991	133.184	138.39	143.612	148.846	154.093
C(Cl)=C(C#CF)	4436	104.508	C4H2ClF	1-chloro-4-fluorobut-1-en-3-yne	8	6	InChI=1S/C4H2ClF/c5-3-1-2-4-6/h1,3H	InChIKey=NKFKNZKPOJIYIJ-UHFFFAOYSA-N	87.14	Pred	-34.78	Pred	N		4	2	0	0	0	1	1	0	0	0	0	0	0	0	0	134.61	134.693	138.885	143.247	147.762	152.398	157.132	161.934	166.794	171.702	176.63	181.583	186.55	191.524
C(F)=C(Cl)(C#C)	4437	104.508	C4H2ClF	2-chloro-1-fluorobut-1-en-3-yne	8	6	InChI=1S/C4H2ClF/c1-2-4(5)3-6/h1,3H	InChIKey=WZZHSGILLWMYLU-UHFFFAOYSA-N	71.12	Pred	-76.01	Pred	N		4	2	0	0	0	1	1	0	0	0	0	0	0	0	0	93.961	94.05	98.711	103.543	108.511	113.592	118.755	123.984	129.261	134.573	139.904	145.251	150.61	155.974
C=C(Cl)(C#CF)	4438	104.508	C4H2ClF	2-chloro-4-fluorobut-1-en-3-yne	8	6	InChI=1S/C4H2ClF/c1-4(5)2-3-6/h1H2	InChIKey=WKFMNMOGUACZOX-UHFFFAOYSA-N	70.88	Pred	-44.85	Pred	N		4	2	0	0	0	1	1	0	0	0	0	0	0	0	0	129.057	129.141	133.467	137.934	142.516	147.209	151.979	156.82	161.709	166.637	171.584	176.552	181.531	186.52
C(F)=C(C#CCl)	4439	104.508	C4H2ClF	4-chloro-1-fluorobut-1-en-3-yne	8	6	InChI=1S/C4H2ClF/c5-3-1-2-4-6/h2,4H	InChIKey=IYNCWQJYCUYAPV-UHFFFAOYSA-N	87.14	Pred	-34.78	Pred	N		4	2	0	0	0	1	1	0	0	0	0	0	0	0	0	115.104	115.191	119.709	124.441	129.345	134.395	139.554	144.797	150.1	155.452	160.829	166.233	171.647	177.081
C=C(F)(C#CCl)	4440	104.508	C4H2ClF	4-chloro-2-fluorobut-1-en-3-yne	8	6	InChI=1S/C4H2ClF/c1-4(6)2-3-5/h1H2	InChIKey=DQGFNOFSCRLDNK-UHFFFAOYSA-N	70.88	Pred	-44.85	Pred	N		4	2	0	0	0	1	1	0	0	0	0	0	0	0	0	114.236	114.325	118.738	123.34	128.085	132.953	137.923	142.959	148.049	153.179	158.336	163.51	168.701	173.904
CC#COCCl	4441	104.533	C4H5ClO	1-(chloromethoxy)prop-1-yne	11	6	InChI=1S/C4H5ClO/c1-2-3-6-4-5/h4H2,1H3	InChIKey=ZJBNWNZBAPIWHS-UHFFFAOYSA-N	130.06	Pred	-8.9	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	103.946	104.363	125.623	147.532	169.83	192.36	215.007	237.709	260.402	283.06	305.651	328.171	350.609	372.956
C=COC(Cl)=C	4442	104.533	C4H5ClO	1-chloro-1-(vinyloxy)ethene	11	6	InChI=1S/C4H5ClO/c1-3-6-4(2)5/h3H,1-2H2	InChIKey=VOEBFMRIVUBEHA-UHFFFAOYSA-N	74.44	Pred	-86.92	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	5.797	6.246	29.001	52.464	76.347	100.474	124.727	149.03	173.339	197.604	221.809	245.934	269.986	293.938
C=COC=CCl	4443	104.533	C4H5ClO	1-chloro-2-(vinyloxy)ethene	11	6	InChI=1S/C4H5ClO/c1-2-6-4-3-5/h2-4H,1H2	InChIKey=HYNLDBTZZXMSIR-UHFFFAOYSA-N	90.61	Pred	-76.88	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	10.532	10.973	33.51	56.798	80.535	104.542	128.7	152.914	177.142	201.337	225.475	249.542	273.525	297.428
COCC#CCl	4444	104.533	C4H5ClO	1-chloro-3-methoxyprop-1-yne	11	6	InChI=1S/C4H5ClO/c1-6-4-2-3-5/h4H2,1H3	InChIKey=JSJPEDYUHDYVCT-UHFFFAOYSA-N	102.47	Pred	-16.95	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	114.068	114.481	135.708	157.671	180.096	202.796	225.648	248.582	271.526	294.447	317.316	340.124	362.849	385.498
ClC12C(O2)CC1	4445	104.533	C4H5ClO	1-chloro-5-oxabicyclo[2.1.0]pentane	11	6	InChI=1S/C4H5ClO/c5-4-2-1-3(4)6-4/h3H,1-2H2	InChIKey=KKVJDZJZSAUEPI-UHFFFAOYSA-N	85.91	Pred	-41.02	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	85.865	86.36	111.91	138.41	165.457	192.807	220.318	247.887	275.464	303.008	330.485	357.883	385.201	412.43
C=CC(CCl)=O	4446	104.533	C4H5ClO	1-chlorobut-3-en-2-one	11	6	InChI=1S/C4H5ClO/c1-2-4(6)3-5/h2H,1,3H2	InChIKey=SEVIEHFDUHCSCV-UHFFFAOYSA-N	132.69	Pred	-48.21	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-70.333	-69.889	-47.076	-23.464	0.634	25.018	49.563	74.174	98.799	123.396	147.934	172.405	196.798	221.103
OC(CC#C)Cl	4447	104.533	C4H5ClO	1-chlorobut-3-yn-1-ol	11	6	InChI=1S/C4H5ClO/c1-2-3-4(5)6/h1,4,6H,3H2	InChIKey=TXVDQIYJUHDWIL-UHFFFAOYSA-N	149.41	Pred	-21.02	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	14.886	15.321	37.59	60.508	83.808	107.327	130.955	154.621	178.287	201.904	225.463	248.941	272.336	295.647
OC(CCl)(C#C)	4448	104.533	C4H5ClO	1-chlorobut-3-yn-2-ol	11	6	InChI=1S/C4H5ClO/c1-2-4(6)3-5/h1,4,6H,3H2	InChIKey=YNCWYPLDEDXKAG-UHFFFAOYSA-N	161.33	Pred	-17.54	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	48.366	48.802	71.089	94.031	117.364	140.915	164.579	188.285	211.983	235.642	259.235	282.75	306.184	329.533
OC1(CC=C1)Cl	4449	104.533	C4H5ClO	1-chlorocyclobut-2-en-1-ol	11	6	InChI=1S/C4H5ClO/c5-4(6)2-1-3-4/h1-2,6H,3H2	InChIKey=GWGCSQWUQGCZAA-UHFFFAOYSA-N	129.3	Pred	-23.33	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-0.798	-0.319	24.232	49.539	75.277	101.249	127.341	153.472	179.586	205.651	231.646	257.561	283.389	309.121
O=CC1(CC1)Cl	4450	104.533	C4H5ClO	1-chlorocyclopropane-1-carbaldehyde	11	6	InChI=1S/C4H5ClO/c5-4(3-6)1-2-4/h3H,1-2H2	InChIKey=GDKHHRYYSJSVHZ-UHFFFAOYSA-N	114.4	Pred	-35.71	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-30.026	-29.555	-5.552	19.279	44.589	70.182	95.924	121.724	147.528	173.294	199.002	224.636	250.184	275.64
ClC(C)C1=CO1	4451	104.533	C4H5ClO	2-(1-chloroethyl)oxirene	11	6	InChI=1S/C4H5ClO/c1-3(5)4-2-6-4/h2-3H,1H3	InChIKey=NQJWQQDGRRMUAV-UHFFFAOYSA-N	103.49	Pred	-57.3	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	148.423	148.851	170.784	193.381	216.363	239.568	262.877	286.229	309.558	332.846	356.06	379.201	402.244	425.191
ClC(C1CO1)=C	4452	104.533	C4H5ClO	2-(1-chlorovinyl)oxirane	11	6	InChI=1S/C4H5ClO/c1-3(5)4-2-6-4/h4H,1-2H2	InChIKey=JUFJKQAEILBFHO-UHFFFAOYSA-N	86.22	Pred	-71.46	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	33.127	33.585	56.938	81.121	105.791	130.744	155.845	181.013	206.185	231.328	256.403	281.408	306.335	331.166
ClCCC1=CO1	4453	104.533	C4H5ClO	2-(2-chloroethyl)oxirene	11	6	InChI=1S/C4H5ClO/c5-2-1-4-3-6-4/h3H,1-2H2	InChIKey=KMNXFYNTIDUONU-UHFFFAOYSA-N	130.34	Pred	-41.96	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	159.377	159.81	182.072	205.08	228.525	252.218	276.042	299.915	323.784	347.613	371.377	395.06	418.665	442.171
ClC=CC1CO1	4454	104.533	C4H5ClO	2-(2-chlorovinyl)oxirane	11	6	InChI=1S/C4H5ClO/c5-2-1-4-3-6-4/h1-2,4H,3H2	InChIKey=DBCILFBCLWASPY-UHFFFAOYSA-N	102.12	Pred	-61.5	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	41.295	41.75	65.223	89.563	114.419	139.584	164.908	190.307	215.725	241.113	266.441	291.698	316.88	341.979
CC(O1)=C1CCl	4455	104.533	C4H5ClO	2-(chloromethyl)-3-methyloxirene	11	6	InChI=1S/C4H5ClO/c1-3-4(2-5)6-3/h2H2,1H3	InChIKey=HWQAVMYLHRYTOE-UHFFFAOYSA-N	128.37	Pred	-36.28	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	135.099	135.515	156.615	178.394	200.567	222.979	245.506	268.077	290.647	313.164	335.617	357.995	380.284	402.478
O=CC(CCl)=C	4456	104.533	C4H5ClO	2-(chloromethyl)acrylaldehyde	11	6	InChI=1S/C4H5ClO/c1-4(2-5)3-6/h3H,1-2H2	InChIKey=GBSRRVJYFSVPHM-UHFFFAOYSA-N	139.68	Pred	-57.11	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-70.531	-70.117	-48.935	-26.969	-4.535	18.183	41.053	63.998	86.944	109.863	132.723	155.515	178.222	200.844
ClC1C2(CC2)O1	4457	104.533	C4H5ClO	2-chloro-1-oxaspiro[2.2]pentane	11	6	InChI=1S/C4H5ClO/c5-3-4(6-3)1-2-4/h3H,1-2H2	InChIKey=KZHVOZWOQFXDIM-UHFFFAOYSA-N	99.13	Pred	-37.15	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	94.333	94.814	119.416	144.887	170.859	197.119	223.521	249.981	276.446	302.873	329.236	355.521	381.719	407.835
ClC1(C=C)CO1	4458	104.533	C4H5ClO	2-chloro-2-vinyloxirane	11	6	InChI=1S/C4H5ClO/c1-2-4(5)3-6-4/h2H,1,3H2	InChIKey=LUNAZOQJFVKQHF-UHFFFAOYSA-N	82.14	Pred	-53.73	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	39.488	39.951	63.727	88.291	113.317	138.616	164.053	189.552	215.053	240.521	265.923	291.253	316.499	341.655
ClC(O1)=C1CC	4459	104.533	C4H5ClO	2-chloro-3-ethyloxirene	11	6	InChI=1S/C4H5ClO/c1-2-3-4(5)6-3/h2H2,1H3	InChIKey=YNCNEHWVEYBTKY-UHFFFAOYSA-N	100.71	Pred	-44.35	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	119.909	120.321	141.435	163.222	185.401	207.812	230.327	252.882	275.414	297.899	320.313	342.638	364.871	387.013
ClC1C(C=C)O1	4460	104.533	C4H5ClO	2-chloro-3-vinyloxirane	11	6	InChI=1S/C4H5ClO/c1-2-3-4(5)6-3/h2-4H,1H2	InChIKey=RUWGZCQTGZJNPN-UHFFFAOYSA-N	101.17	Pred	-62.24	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	43.769	44.235	67.968	92.527	117.571	142.896	168.372	193.91	219.453	244.967	270.414	295.794	321.086	346.292
ClC1CC2C1O2	4461	104.533	C4H5ClO	2-chloro-5-oxabicyclo[2.1.0]pentane	11	6	InChI=1S/C4H5ClO/c5-2-1-3-4(2)6-3/h2-4H,1H2	InChIKey=XBIBVDLPUVMHHO-UHFFFAOYSA-N	104.83	Pred	-49.56	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	79.317	79.815	105.366	131.898	158.986	186.387	213.943	241.566	269.193	296.786	324.311	351.765	379.129	406.404
O=CC(Cl)=CC	4462	104.533	C4H5ClO	2-chlorobut-2-enal	11	6	InChI=1S/C4H5ClO/c1-2-4(5)3-6/h2-3H,1H3	InChIKey=GMUIHGWBQIUCST-UHFFFAOYSA-N	147.5	Exp	-64.08	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-84.173	-83.727	-60.939	-37.388	-13.368	10.933	35.393	59.918	84.455	108.964	133.411	157.791	182.095	206.312
O=CC(C=C)Cl	4463	104.533	C4H5ClO	2-chlorobut-3-enal	11	6	InChI=1S/C4H5ClO/c1-2-4(5)3-6/h2-4H,1H2	InChIKey=YMUIHVQUCJRUGP-UHFFFAOYSA-N	119.64	Pred	-63.48	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-60.421	-59.988	-37.81	-14.863	8.555	32.258	56.106	80.025	103.956	127.857	151.697	175.471	199.166	222.775
OCC(C#C)Cl	4464	104.533	C4H5ClO	2-chlorobut-3-yn-1-ol	11	6	InChI=1S/C4H5ClO/c1-2-4(5)3-6/h1,4,6H,3H2	InChIKey=OPTLNBSVMNOVIX-UHFFFAOYSA-N	156.5	Pred	-18.95	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	34.38	34.811	56.867	79.583	102.691	126.026	149.481	172.978	196.475	219.934	243.32	266.641	289.883	313.032
OC(C)(C#C)Cl	4465	104.533	C4H5ClO	2-chlorobut-3-yn-2-ol	11	6	InChI=1S/C4H5ClO/c1-3-4(2,5)6/h1,6H,2H3	InChIKey=TWADKKWAUKUVDD-UHFFFAOYSA-N	117.42	Pred	-21.65	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	6.618	7.064	29.664	52.813	76.274	99.909	123.629	147.366	171.087	194.757	218.352	241.866	265.298	288.633
OC1CC=C1Cl	4466	104.533	C4H5ClO	2-chlorocyclobut-2-en-1-ol	11	6	InChI=1S/C4H5ClO/c5-3-1-2-4(3)6/h1,4,6H,2H2	InChIKey=CJFXPOMLEVUULR-UHFFFAOYSA-N	147.77	Pred	-23.63	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	23.139	23.589	46.838	70.882	95.386	120.151	145.048	170	194.946	219.854	244.693	269.46	294.14	318.731
O=CC1CC1Cl	4467	104.533	C4H5ClO	2-chlorocyclopropane-1-carbaldehyde	11	6	InChI=1S/C4H5ClO/c5-4-1-3(4)2-6/h2-4H,1H2	InChIKey=CGNVICSFGKNCKE-UHFFFAOYSA-N	132.49	Pred	-44.5	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-30.485	-30.044	-7.567	15.784	39.651	63.823	88.152	112.551	136.962	161.342	185.661	209.913	234.079	258.163
ClCOCC#C	4468	104.533	C4H5ClO	3-(chloromethoxy)prop-1-yne	11	6	InChI=1S/C4H5ClO/c1-2-3-6-4-5/h1H,3-4H2	InChIKey=IKNSPFJKPUSYSX-UHFFFAOYSA-N	121.46	Pred	-40.97	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	99.46	99.882	121.511	143.893	166.726	189.822	213.061	236.362	259.666	282.94	306.154	329.297	352.366	375.338
ClCC#COC	4469	104.533	C4H5ClO	3-chloro-1-methoxyprop-1-yne	11	6	InChI=1S/C4H5ClO/c1-6-4-2-3-5/h3H2,1H3	InChIKey=HYZBSTXZGRLXOD-UHFFFAOYSA-N	130.06	Pred	-8.9	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	94.616	95.031	116.292	138.249	160.625	183.254	206.023	228.852	251.685	274.49	297.238	319.914	342.518	365.031
O=CC(C)=CCl	4470	104.533	C4H5ClO	3-chloro-2-methylacrylaldehyde	11	6	InChI=1S/C4H5ClO/c1-4(2-5)3-6/h2-3H,1H3	InChIKey=DQCVTIKTVFPYDS-UHFFFAOYSA-N	121.5	Pred	-64.08	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-71.637	-71.198	-48.709	-25.471	-1.778	22.195	46.308	70.491	94.684	118.843	142.942	166.973	190.917	214.78
COC(C#C)Cl	4471	104.533	C4H5ClO	3-chloro-3-methoxyprop-1-yne	11	6	InChI=1S/C4H5ClO/c1-3-4(5)6-2/h1,4H,2H3	InChIKey=XQLYZQWYKMXNPG-UHFFFAOYSA-N	94.21	Pred	-56.43	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	79.831	80.241	101.264	122.959	145.054	167.39	189.843	212.346	234.843	257.304	279.703	302.025	324.26	346.41
O=CC=C(C)Cl	4472	104.533	C4H5ClO	3-chlorobut-2-enal	11	6	InChI=1S/C4H5ClO/c1-4(5)2-3-6/h2-3H,1H3	InChIKey=JWNQGFDMJRAGNA-UHFFFAOYSA-N	121.5	Pred	-64.08	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-86.619	-86.19	-64.114	-41.275	-17.96	5.641	29.398	53.227	77.068	100.884	124.641	148.333	171.936	195.466
C=C(C(C)=O)Cl	4473	104.533	C4H5ClO	3-chlorobut-3-en-2-one	11	6	InChI=1S/C4H5ClO/c1-3(5)4(2)6/h1H2,2H3	InChIKey=AUITUKWCKGNHMQ-UHFFFAOYSA-N	98.7	Pred	-65.11	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-93.265	-92.818	-69.969	-46.398	-22.386	1.884	26.292	50.756	75.224	99.66	124.03	148.325	172.545	196.665
O=CCC(Cl)=C	4474	104.533	C4H5ClO	3-chlorobut-3-enal	11	6	InChI=1S/C4H5ClO/c1-4(5)2-3-6/h3H,1-2H2	InChIKey=IKOPGURSFYAORU-UHFFFAOYSA-N	112.55	Pred	-65.03	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-79.822	-79.374	-56.625	-33.113	-9.136	15.12	39.519	63.981	88.455	112.896	137.276	161.588	185.818	209.959
OC1CC(Cl)=C1	4475	104.533	C4H5ClO	3-chlorocyclobut-2-en-1-ol	11	6	InChI=1S/C4H5ClO/c5-3-1-4(6)2-3/h1,4,6H,2H2	InChIKey=WGLGJAVSZOTRBK-UHFFFAOYSA-N	147.77	Pred	-23.63	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	23.68	24.142	47.809	72.264	97.174	122.345	147.649	172.997	198.344	223.655	248.896	274.056	299.136	324.119
ClC1C2(C1)CO2	4476	104.533	C4H5ClO	4-chloro-1-oxaspiro[2.2]pentane	11	6	InChI=1S/C4H5ClO/c5-3-1-4(3)2-6-4/h3H,1-2H2	InChIKey=USEKIRYGGAAWLN-UHFFFAOYSA-N	99.13	Pred	-37.15	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	102.394	102.874	127.431	152.878	178.834	205.084	231.485	257.945	284.411	310.844	337.213	363.502	389.709	415.83
O=CC=CCCl	4477	104.533	C4H5ClO	4-chlorobut-2-enal	11	6	InChI=1S/C4H5ClO/c5-3-1-2-4-6/h1-2,4H,3H2	InChIKey=BYEGVAXXFJVWAQ-UHFFFAOYSA-N	154.23	Pred	-47.54	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-63.278	-62.839	-40.268	-16.866	7.042	31.265	55.665	80.138	104.642	129.121	153.548	177.907	202.191	226.401
ClC=CC(C)=O	4478	104.533	C4H5ClO	4-chlorobut-3-en-2-one	11	6	InChI=1S/C4H5ClO/c1-4(6)2-3-5/h2-3H,1H3	InChIKey=HTPABEPAZTWGPP-UHFFFAOYSA-N	114.29	Pred	-55.24	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-92.256	-91.81	-68.869	-45.167	-20.99	3.464	28.074	52.747	77.439	102.094	126.698	151.226	175.68	200.047
O=CCC=CCl	4479	104.533	C4H5ClO	4-chlorobut-3-enal	11	6	InChI=1S/C4H5ClO/c5-3-1-2-4-6/h1,3-4H,2H2	InChIKey=PKXPNKXRDIPOIR-UHFFFAOYSA-N	127.8	Pred	-55.26	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	-65.581	-65.16	-43.438	-20.908	2.121	25.451	48.946	72.52	96.112	119.676	143.188	166.629	189.998	213.282
OC(CC#CCl)	4480	104.533	C4H5ClO	4-chlorobut-3-yn-1-ol	11	6	InChI=1S/C4H5ClO/c5-3-1-2-4-6/h6H,2,4H2	InChIKey=XLUBCXUNKUAHMI-UHFFFAOYSA-N	163.93	Pred	20.29	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	62.459	62.858	83.408	104.637	126.284	148.189	170.23	192.336	214.451	236.532	258.563	280.525	302.402	324.206
OC(C#CCl)C	4481	104.533	C4H5ClO	4-chlorobut-3-yn-2-ol	11	6	InChI=1S/C4H5ClO/c1-4(6)2-3-5/h4,6H,1H3	InChIKey=JRGVPNRWUPXVLX-UHFFFAOYSA-N	143.64	Pred	6.86	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	60.198	60.608	81.68	103.373	125.444	147.743	170.163	192.632	215.097	237.532	259.906	282.205	304.422	326.558
OC1C(Cl)C=C1	4482	104.533	C4H5ClO	4-chlorocyclobut-2-en-1-ol	11	6	InChI=1S/C4H5ClO/c5-3-1-2-4(3)6/h1-4,6H	InChIKey=CQROIWHBYDLAPV-UHFFFAOYSA-N	157.19	Pred	-29.26	Pred	N		4	5	0	0	0	1	0	0	0	0	1	0	0	0	0	19.85	20.321	44.497	69.469	94.894	120.579	146.388	172.244	198.091	223.889	249.626	275.277	300.849	326.326
NNC(C#C)Cl	4483	104.537	C3H5ClN2	(1-chloroprop-2-yn-1-yl)hydrazine	11	6	InChI=1S/C3H5ClN2/c1-2-3(4)6-5/h1,3,6H,5H2	InChIKey=CKQAVOZIQPTDET-UHFFFAOYSA-N	151.6	Pred	11.54	Pred	N		3	5	0	0	0	1	0	0	0	2	0	0	0	0	0	284.195	284.771	314.102	344.209	374.758	405.541	436.429	467.331	498.19	528.973	559.653	590.215	620.657	650.963
NNC(C#CCl)	4484	104.537	C3H5ClN2	(3-chloroprop-2-yn-1-yl)hydrazine	11	6	InChI=1S/C3H5ClN2/c4-2-1-3-6-5/h6H,3,5H2	InChIKey=KJSQFFRAWNFDMU-UHFFFAOYSA-N	159.09	Pred	15.01	Pred	N		3	5	0	0	0	1	0	0	0	2	0	0	0	0	0	327.23	327.822	357.944	388.928	420.431	452.228	484.169	516.158	548.137	580.052	611.878	643.599	675.211	706.694
ClC(C)C1CC1	4485	104.577	C5H9Cl	(1-chloroethyl)cyclopropane	15	6	InChI=1S/C5H9Cl/c1-4(6)5-2-3-5/h4-5H,2-3H2,1H3	InChIKey=OLLKVCSBIYCEAV-UHFFFAOYSA-N	88.86	Pred	-77.98	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	75.968	76.722	115.449	155.787	197.092	238.978	281.172	323.511	365.888	408.221	450.458	492.573	534.549	576.366
ClCCC1CC1	4486	104.577	C5H9Cl	(2-chloroethyl)cyclopropane	15	6	InChI=1S/C5H9Cl/c6-4-3-5-1-2-5/h5H,1-4H2	InChIKey=FHEOPAAMRFEMFM-UHFFFAOYSA-N	116.34	Pred	-62.46	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	93.286	94.043	132.947	173.545	215.16	257.381	299.933	342.65	385.415	428.139	470.772	513.284	555.668	597.894
ClCC1CCC1	4487	104.577	C5H9Cl	(chloromethyl)cyclobutane	15	6	InChI=1S/C5H9Cl/c6-4-5-2-1-3-5/h5H,1-4H2	InChIKey=QTVRMTUUKBEVAO-UHFFFAOYSA-N	118.48	Pred	-63.6	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	71.305	72.08	112.101	153.899	196.774	240.287	284.147	328.183	372.277	416.334	460.306	504.162	547.89	591.461
CC1(CC1)CCl	4488	104.577	C5H9Cl	1-(chloromethyl)-1-methylcyclopropane	15	6	InChI=1S/C5H9Cl/c1-5(4-6)2-3-5/h2-4H2,1H3	InChIKey=MWWLGISFTGYHRH-UHFFFAOYSA-N	103.86	Pred	-54.15	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	83.679	84.431	123.119	163.381	204.585	246.348	288.409	330.604	372.827	415.002	457.071	499.016	540.822	582.472
CC1CC1CCl	4489	104.577	C5H9Cl	1-(chloromethyl)-2-methylcyclopropane	15	6	InChI=1S/C5H9Cl/c1-4-2-5(4)3-6/h4-5H,2-3H2,1H3	InChIKey=QSOLBSRMEMQEGA-UHFFFAOYSA-N	109.52	Pred	-66.57	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	81.626	82.349	119.703	158.678	198.632	239.172	280.031	321.036	362.079	403.084	443.995	484.779	525.426	565.919
CC1CC1(C)Cl	4490	104.577	C5H9Cl	1-chloro-1,2-dimethylcyclopropane	15	6	InChI=1S/C5H9Cl/c1-4-3-5(4,2)6/h4H,3H2,1-2H3	InChIKey=NQSPFSGBBYNCDE-UHFFFAOYSA-N	70.05	Pred	-66.14	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	79.872	80.641	120.127	161.12	203.028	245.477	288.21	331.08	373.967	416.806	459.545	502.153	544.611	586.915
ClC1(CC)CC1	4491	104.577	C5H9Cl	1-chloro-1-ethylcyclopropane	15	6	InChI=1S/C5H9Cl/c1-2-5(6)3-4-5/h2-4H2,1H3	InChIKey=NJDWYCSJECRAFZ-UHFFFAOYSA-N	77.3	Pred	-61.91	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	80.816	81.57	120.363	160.739	202.058	243.948	286.134	328.466	370.825	413.142	455.359	497.449	539.399	581.193
ClC1(CCC1)C	4492	104.577	C5H9Cl	1-chloro-1-methylcyclobutane	15	6	InChI=1S/C5H9Cl/c1-5(6)3-2-4-5/h2-4H2,1H3	InChIKey=QLBCNTFBOXQXLQ-UHFFFAOYSA-N	79.57	Pred	-63	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	59.269	60.053	100.287	142.158	185.014	228.443	272.185	316.074	359.992	403.87	447.648	491.299	534.808	578.167
ClC1C(C)C1C	4493	104.577	C5H9Cl	1-chloro-2,3-dimethylcyclopropane	15	6	InChI=1S/C5H9Cl/c1-3-4(2)5(3)6/h3-5H,1-2H3	InChIKey=YXHSATNSCPQKFK-UHFFFAOYSA-N	89.43	Pred	-74.56	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	87.514	88.282	127.697	168.673	210.596	253.084	295.873	338.812	381.776	424.696	467.521	510.22	552.778	595.182
ClC1C(CC)C1	4494	104.577	C5H9Cl	1-chloro-2-ethylcyclopropane	15	6	InChI=1S/C5H9Cl/c1-2-4-3-5(4)6/h4-5H,2-3H2,1H3	InChIKey=WWEAGJNNVGBMOF-UHFFFAOYSA-N	96.47	Pred	-70.38	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	93.362	94.119	133.175	173.856	215.516	257.759	300.321	343.036	385.787	428.504	471.118	513.611	555.967	598.169
ClC=C(CC)C	4495	104.577	C5H9Cl	1-chloro-2-methylbut-1-ene	15	6	InChI=1S/C5H9Cl/c1-3-5(2)4-6/h4H,3H2,1-2H3	InChIKey=KRGLOJFYIVYYDI-UHFFFAOYSA-N	96.5	Exp	-90.16	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	50.218	50.926	87.237	125.059	163.813	203.126	242.746	282.521	322.329	362.098	401.775	441.324	480.739	520.003
CC=C(CCl)C	4496	104.577	C5H9Cl	1-chloro-2-methylbut-2-ene	15	6	InChI=1S/C5H9Cl/c1-3-5(2)4-6/h3H,4H2,1-2H3	InChIKey=ZAJKEDQTROWDDD-UHFFFAOYSA-N	110	Exp	-81.88	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	50.218	50.925	87.224	125.017	163.727	202.99	242.555	282.265	322.003	361.704	401.304	440.781	480.119	519.303
CC1CCC1Cl	4497	104.577	C5H9Cl	1-chloro-2-methylcyclobutane	15	6	InChI=1S/C5H9Cl/c1-4-2-3-5(4)6/h4-5H,2-3H2,1H3	InChIKey=JAVJHANYVPVKQE-UHFFFAOYSA-N	98.68	Pred	-71.5	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	61.539	62.32	102.564	144.51	187.479	231.05	274.959	319.025	363.134	407.204	451.183	495.044	538.763	582.33
CC(C=CCl)C	4498	104.577	C5H9Cl	1-chloro-3-methylbut-1-ene	15	6	InChI=1S/C5H9Cl/c1-5(2)3-4-6/h3-5H,1-2H3	InChIKey=MXVSJNLRVLKAOG-UHFFFAOYSA-N	87	Exp	-93.06	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	56.329	57.044	93.882	132.214	171.463	211.269	251.386	291.647	331.941	372.192	412.351	452.39	492.293	532.042
ClCC=C(C)C	4499	104.577	C5H9Cl	1-chloro-3-methylbut-2-ene	15	6	InChI=1S/C5H9Cl/c1-5(2)3-4-6/h3H,4H2,1-2H3	InChIKey=JKXQKGNGJVZKFA-UHFFFAOYSA-N	109	Exp	-81.88	Pred	Y	(Gribble 2009)	5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	50.218	50.925	87.223	125.009	163.709	202.959	242.509	282.202	321.928	361.607	401.194	440.649	479.973	519.138
CC1CC(Cl)C1	4500	104.577	C5H9Cl	1-chloro-3-methylcyclobutane	15	6	InChI=1S/C5H9Cl/c1-4-2-5(6)3-4/h4-5H,2-3H2,1H3	InChIKey=MZPDAMRBESJYSM-UHFFFAOYSA-N	98.68	Pred	-71.5	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	61.843	62.62	102.684	144.448	187.226	230.614	274.324	318.198	362.112	405.987	449.762	493.426	536.947	580.315
CCCC=CCl	4501	104.577	C5H9Cl	1-chloropent-1-ene	15	6	InChI=1S/C5H9Cl/c1-2-3-4-5-6/h4-5H,2-3H2,1H3	InChIKey=NKNYZKFBNQUWTM-UHFFFAOYSA-N	91.49	Pred	-81.23	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	58.772	59.466	95.403	132.9	171.365	210.414	249.789	289.331	328.914	368.464	407.929	447.272	486.483	525.548
ClCC=CCC	4502	104.577	C5H9Cl	1-chloropent-2-ene	15	6	InChI=1S/C5H9Cl/c1-2-3-4-5-6/h3-4H,2,5H2,1H3	InChIKey=UPJCRKZUCADENN-UHFFFAOYSA-N	119.56	Pred	-73.03	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	58.772	59.468	95.408	132.916	171.396	210.461	249.855	289.408	329.006	368.57	408.043	447.403	486.631	525.7
C=C(CC)CCl	4503	104.577	C5H9Cl	2-(chloromethyl)but-1-ene	15	6	InChI=1S/C5H9Cl/c1-3-5(2)4-6/h2-4H2,1H3	InChIKey=LTVNYBFQRYQEJU-UHFFFAOYSA-N	104.1	Pred	-82.86	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	57.841	58.544	94.684	132.347	170.948	210.106	249.57	289.185	328.832	368.438	407.944	447.334	486.581	525.674
CC1(CC1Cl)C	4504	104.577	C5H9Cl	2-chloro-1,1-dimethylcyclopropane	15	6	InChI=1S/C5H9Cl/c1-5(2)3-4(5)6/h4H,3H2,1-2H3	InChIKey=VKHSRYYWICBVOW-UHFFFAOYSA-N	83.59	Pred	-62.19	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	85.259	86.022	125.146	165.778	207.313	249.38	291.734	334.208	376.714	419.158	461.494	503.705	545.769	587.678
CC(C(Cl)=C)C	4506	104.577	C5H9Cl	2-chloro-3-methylbut-1-ene	15	6	InChI=1S/C5H9Cl/c1-4(2)5(3)6/h4H,3H2,1-2H3	InChIKey=RBSYGFLXVMWYGD-UHFFFAOYSA-N	60.14	Pred	-103.2	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	55.398	56.118	93.164	131.674	171.085	211.034	251.275	291.649	332.057	372.41	412.677	452.811	492.81	532.651
ClC(C)=C(C)C	4507	104.577	C5H9Cl	2-chloro-3-methylbut-2-ene	15	6	InChI=1S/C5H9Cl/c1-4(2)5(3)6/h1-3H3	InChIKey=WIIKEBDPJPYJHF-UHFFFAOYSA-N	96	Exp	-99.1	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	41.668	42.383	79.046	117.128	156.081	195.563	235.33	275.229	315.152	355.027	394.797	434.447	473.945	513.291
CCCC(Cl)=C	4508	104.577	C5H9Cl	2-chloropent-1-ene	15	6	InChI=1S/C5H9Cl/c1-3-4-5(2)6/h2-4H2,1H3	InChIKey=RYAVTKZLXAVVAQ-UHFFFAOYSA-N	75.33	Pred	-91.26	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	57.841	58.542	94.671	132.32	170.9	210.045	249.499	289.105	328.745	368.342	407.849	447.237	486.49	525.582
ClC(C)=CCC	4509	104.577	C5H9Cl	2-chloropent-2-ene	15	6	InChI=1S/C5H9Cl/c1-3-4-5(2)6/h4H,3H2,1-2H3	InChIKey=KQLXLZMCYSIZHH-UHFFFAOYSA-N	84.81	Pred	-90.16	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	50.218	50.923	87.223	125.011	163.719	202.986	242.561	282.289	322.049	361.77	401.395	440.901	480.266	519.479
C=C(C(C)Cl)C	4510	104.577	C5H9Cl	3-chloro-2-methylbut-1-ene	15	6	InChI=1S/C5H9Cl/c1-4(2)5(3)6/h5H,1H2,2-3H3	InChIKey=UCUDJURUNUQAHQ-UHFFFAOYSA-N	94	Exp	-98.54	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	55.398	56.12	93.149	131.62	170.979	210.86	251.031	291.331	331.651	371.922	412.096	452.142	492.045	531.792
ClC(C)(C=C)C	4511	104.577	C5H9Cl	3-chloro-3-methylbut-1-ene	15	6	InChI=1S/C5H9Cl/c1-4-5(2,3)6/h4H,1H2,2-3H3	InChIKey=KECJPTAJLDCQHM-UHFFFAOYSA-N	59.25	Pred	-87.77	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	69.225	69.997	109.515	150.428	192.191	234.464	277.009	319.681	362.363	404.999	447.525	489.927	532.176	574.277
CCC(C=C)Cl	4512	104.577	C5H9Cl	3-chloropent-1-ene	15	6	InChI=1S/C5H9Cl/c1-3-5(6)4-2/h3,5H,1,4H2,2H3	InChIKey=GEVKGFRTXNJNKK-UHFFFAOYSA-N	82.85	Pred	-89.59	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	63.948	64.664	101.329	139.52	178.649	218.34	258.349	298.506	338.698	378.85	418.912	458.852	498.662	538.31
CC=C(CC)Cl	4513	104.577	C5H9Cl	3-chloropent-2-ene	15	6	InChI=1S/C5H9Cl/c1-3-5(6)4-2/h3H,4H2,1-2H3	InChIKey=VSQKJRIDGSFPSI-UHFFFAOYSA-N	84.81	Pred	-90.16	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	50.218	50.923	87.219	124.994	163.696	202.948	242.512	282.221	321.965	361.665	401.277	440.764	480.11	519.309
C=C(CCCl)C	4514	104.577	C5H9Cl	4-chloro-2-methylbut-1-ene	15	6	InChI=1S/C5H9Cl/c1-5(2)3-4-6/h1,3-4H2,2H3	InChIKey=LGMPVUDVTHHFDR-UHFFFAOYSA-N	104.1	Pred	-82.86	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	57.841	58.54	94.684	132.361	170.979	210.156	249.646	289.279	328.954	368.58	408.117	447.533	486.803	525.925
CC(C=C)CCl	4515	104.577	C5H9Cl	4-chloro-3-methylbut-1-ene	15	6	InChI=1S/C5H9Cl/c1-3-5(2)4-6/h3,5H,1,4H2,2H3	InChIKey=ZFXHRKNMXMGZNU-UHFFFAOYSA-N	96.18	Pred	-85.7	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	63.948	64.662	101.338	139.549	178.697	218.41	258.432	298.602	338.807	378.972	419.042	458.99	498.798	538.458
ClC(CC=C)C	4516	104.577	C5H9Cl	4-chloropent-1-ene	15	6	InChI=1S/C5H9Cl/c1-3-4-5(2)6/h3,5H,1,4H2,2H3	InChIKey=BIGJOILKRSNJMQ-UHFFFAOYSA-N	82.85	Pred	-89.59	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	63.948	64.661	101.326	139.52	178.645	218.334	258.329	298.479	338.661	378.803	418.849	458.78	498.561	538.201
CC=CC(C)Cl	4517	104.577	C5H9Cl	4-chloropent-2-ene	15	6	InChI=1S/C5H9Cl/c1-3-4-5(2)6/h3-5H,1-2H3	InChIKey=FKKCIOTUMHPTSB-UHFFFAOYSA-N	92.22	Pred	-88.51	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	56.329	57.043	93.871	132.177	171.399	211.177	251.256	291.485	331.745	371.959	412.083	452.082	491.944	531.653
ClCCCC=C	4518	104.577	C5H9Cl	5-chloropent-1-ene	15	6	InChI=1S/C5H9Cl/c1-2-3-4-5-6/h2H,1,3-5H2	InChIKey=UPOBJNRMUDPATE-UHFFFAOYSA-N	105	Exp	-73.99	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	66.392	67.084	102.859	140.245	178.616	217.583	256.887	296.353	335.867	375.351	414.747	454.032	493.177	532.175
CC=CCCCl	4519	104.577	C5H9Cl	5-chloropent-2-ene	15	6	InChI=1S/C5H9Cl/c1-2-3-4-5-6/h2-3H,4-5H2,1H3	InChIKey=QTRJVMJEBVLXOK-UHFFFAOYSA-N	119.56	Pred	-73.03	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	58.772	59.472	95.405	132.91	171.375	210.43	249.81	289.351	328.93	368.484	407.94	447.287	486.491	525.548
ClC1CCCC1	4520	104.577	C5H9Cl	chlorocyclopentane	15	6	InChI=1S/C5H9Cl/c6-5-3-1-2-4-5/h5H,1-4H2	InChIKey=NDTCXABJQNJPCF-UHFFFAOYSA-N	114	Exp	-68.47	Pred	N		5	9	0	0	0	1	0	0	0	0	0	0	0	0	0	14.181	14.95	54.719	96.344	139.093	182.523	226.331	270.341	314.413	358.471	402.447	446.318	490.059	533.651
C#CBr	4524	104.934	C2HBr	bromoethyne	4	3	InChI=1S/C2HBr/c1-2-3/h1H	InChIKey=RUEKPBLTWGFBOD-UHFFFAOYSA-N	61.25	Pred	-65.99	Pred	N		2	1	0	0	1	0	0	0	0	0	0	0	0	0	0	245.868	245.663	238.764	233.348	227.96	222.62	217.325	212.082	206.879	201.721	196.595	191.497	186.436	181.399
C(C(=N)O)P=O	4526	105.033	C2H4NO2P	2-(oxophosphaneyl)acetimidic acid	10	6	InChI=1S/C2H4NO2P/c3-2(4)1-6-5/h1H2,(H2,3,4)	InChIKey=LKNVLTNEEMGJHY-UHFFFAOYSA-N	243.28	Pred	31.75	Pred	N		2	4	0	0	0	0	0	0	0	1	2	1	0	0	0	-349.48	-348.957	-322.325	-295.239	-268.118	-241.175	-214.535	-188.26	-162.387	-136.929	-110.817	-80.987	-51.338	-22.289
N1CCCOP1	4527	105.077	C3H8NOP	1,3,2-oxazaphosphinane	14	6	InChI=1S/C3H8NOP/c1-2-4-6-5-3-1/h4,6H,1-3H2	InChIKey=JEHSQBJZMRRHSD-UHFFFAOYSA-N	147.14	Pred	-7.8	Pred	N		3	8	0	0	0	0	0	0	0	1	1	1	0	0	0	-103.125	-102.22	-55.562	-7.072	42.462	92.568	142.974	193.5	244.021	294.475	345.884	401.281	456.743	511.826
O=S1N\C=C/O1	4528	105.111	C2H3NO2S	3H-1,2,3-oxathiazole 2-oxide	9	6	InChI=1S/C2H3NO2S/c4-6-3-1-2-5-6/h1-3H	InChIKey=CHXDAHWRBGNLQZ-UHFFFAOYSA-N	223.87	Pred	41.42	Pred	N		2	3	0	0	0	0	0	0	0	1	2	0	1	0	0	-124.072	-123.605	-99.748	-74.539	-48.675	-22.462	3.952	31.545	64.059	96.461	128.738	160.898	192.926	224.838
O=S(C)(C#N)=O	4529	105.111	C2H3NO2S	methanesulfonyl cyanide	9	6	InChI=1S/C2H3NO2S/c1-6(4,5)2-3/h1H3	InChIKey=QEIOAAJCOKZGDV-UHFFFAOYSA-N	226.71	Pred	36.42	Pred	N		2	3	0	0	0	0	0	0	0	1	2	0	1	0	0	-112.982	-112.539	-89.869	-66.091	-41.801	-17.251	7.447	33.286	64.021	94.631	125.102	155.437	185.651	215.731
O=C(C)N=S=O	4530	105.111	C2H3NO2S	N-(oxo-lambda4-sulfaneylidene)acetamide	9	6	InChI=1S/C2H3NO2S/c1-2(4)3-6-5/h1H3	InChIKey=DXJGBUOYNNYNML-UHFFFAOYSA-N	231.71	Pred	43.17	Pred	N		2	3	0	0	0	0	0	0	0	1	2	0	1	0	0	-148.093	-147.679	-126.409	-103.89	-80.763	-57.294	-33.634	-8.803	20.954	50.597	80.118	109.513	138.783	167.937
NCCP(C)C	4531	105.121	C4H12NP	2-(dimethylphosphaneyl)ethan-1-amine	18	6	InChI=1S/C4H12NP/c1-6(2)4-3-5/h3-5H2,1-2H3	InChIKey=IKNKRQDYANBMHT-UHFFFAOYSA-N	128.32	Pred	-40.08	Pred	N		4	12	0	0	0	0	0	0	0	1	0	1	0	0	0	60.735	61.809	117.087	174.508	233.183	292.572	352.326	412.225	472.114	531.901	592.589	657.21	721.825	785.988
N(C)(C)CCP	4533	105.121	C4H12NP	N,N-dimethyl-2-phosphaneylethan-1-amine	18	6	InChI=1S/C4H12NP/c1-5(2)3-4-6/h3-4,6H2,1-2H3	InChIKey=LSUATVNDOGCIBI-UHFFFAOYSA-N	108.25	Pred	-62.47	Pred	N		4	12	0	0	0	0	0	0	0	1	0	1	0	0	0	97.316	98.407	154.729	213.379	273.387	334.188	395.383	456.746	518.109	579.368	641.538	707.629	773.713	839.349
O=C(N)CSC	4534	105.155	C3H7NOS	2-(methylthio)acetamide	13	6	InChI=1S/C3H7NOS/c1-6-2-3(4)5/h2H2,1H3,(H2,4,5)	InChIKey=OBENGAMZEGRSIC-UHFFFAOYSA-N	251.51	Pred	54.87	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	1	0	0	-115.055	-114.381	-79.638	-43.052	-5.492	32.615	71.025	110.655	155.21	199.622	243.864	287.921	331.789	375.46
SCC(NC)=O	4535	105.155	C3H7NOS	2-mercapto-N-methylacetamide	13	6	InChI=1S/C3H7NOS/c1-4-3(5)2-6/h6H,2H2,1H3,(H,4,5)	InChIKey=NSJNRJYQQPRCLF-UHFFFAOYSA-N	256.5	Pred	57.6	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	1	0	0	-85.384	-84.7	-49.485	-12.37	25.75	64.456	103.478	143.734	188.93	233.984	278.87	323.57	368.081	412.405
S=C(COC)N	4536	105.155	C3H7NOS	2-methoxyethanethioamide	13	6	InChI=1S/C3H7NOS/c1-5-2-3(4)6/h2H2,1H3,(H2,4,6)	InChIKey=DGESBPSZKAQEOE-UHFFFAOYSA-N	166.21	Pred	9.01	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	1	0	0	-15.78	-15.087	20.459	57.974	96.546	135.72	175.233	216	261.7	307.274	352.686	397.922	442.97	487.83
SCC(C)N=O	4537	105.155	C3H7NOS	2-nitrosopropane-1-thiol	13	6	InChI=1S/C3H7NOS/c1-3(2-6)4-5/h3,6H,2H2,1H3	InChIKey=RDKTVWKDRQZGNY-UHFFFAOYSA-N	101.74	Pred	-35.51	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	1	0	0	127.003	127.698	163.576	201.364	240.16	279.525	319.204	360.109	405.939	451.628	497.137	542.463	587.598	632.531
SCCC(N)=O	4538	105.155	C3H7NOS	3-mercaptopropanamide	13	6	InChI=1S/C3H7NOS/c4-3(5)1-2-6/h6H,1-2H2,(H2,4,5)	InChIKey=JLSJEUQOXVVCPN-UHFFFAOYSA-N	261.79	Pred	59.89	Pred	N		3	7	0	0	0	0	0	0	0	1	1	0	1	0	0	-114.992	-114.288	-78.165	-40.12	-1.054	38.597	78.567	119.781	165.927	211.942	257.785	303.455	348.934	394.227
S=C(OCC)N	4539	105.155	C3H7NOS	O-ethyl carbamothioate	13	6	InChI=1S/C3H7NOS/c1-2-5-3(4)6/h2H2,1H3,(H2,4,6)	InChIKey=PWZUZQNZVZKCBI-UHFFFAOYSA-N	166.21	Pred	41	Exp	N		3	7	0	0	0	0	0	0	0	1	1	0	1	0	0	-49.247	-48.548	-12.638	25.218	64.118	103.616	143.445	184.521	230.545	276.435	322.16	367.716	413.081	458.261
C1NCNSN1	4540	105.159	C2H7N3S	1,2,4,6-thiatriazinane	13	6	InChI=1S/C2H7N3S/c1-3-2-5-6-4-1/h3-5H,1-2H2	InChIKey=GNHCJWKJINSVRE-UHFFFAOYSA-N	231.05	Pred	76.76	Pred	N		2	7	0	0	0	0	0	0	0	3	0	0	1	0	0	334.045	334.948	381.397	430.079	479.929	530.413	581.221	633.254	690.181	746.936	803.482	859.795	915.876	971.725
S=C(N)N(C)N	4541	105.159	C2H7N3S	1-methylhydrazine-1-carbothioamide	13	6	InChI=1S/C2H7N3S/c1-5(4)2(3)6/h4H2,1H3,(H2,3,6)	InChIKey=IIGQLQZSWDUOBI-UHFFFAOYSA-N	252.88	Pred	55.96	Pred	N		2	7	0	0	0	0	0	0	0	3	0	0	1	0	0	264.525	265.381	309.152	354.914	401.72	449.093	496.749	545.608	599.352	652.915	706.262	759.385	812.272	864.924
S=C(N)NNC	4542	105.159	C2H7N3S	2-methylhydrazine-1-carbothioamide	13	6	InChI=1S/C2H7N3S/c1-4-5-2(3)6/h4H,1H3,(H3,3,5,6)	InChIKey=JQPZTRBYIRCNAP-UHFFFAOYSA-N	254.88	Pred	60.59	Pred	N		2	7	0	0	0	0	0	0	0	3	0	0	1	0	0	257.914	258.77	302.561	348.343	395.165	442.557	490.236	539.121	592.89	646.485	699.86	753.013	805.931	858.615
S=C(NC)NN	4543	105.159	C2H7N3S	N-methylhydrazinecarbothioamide	13	6	InChI=1S/C2H7N3S/c1-4-2(6)5-3/h3H2,1H3,(H2,4,5,6)	InChIKey=PTVZQOAHCSKAAS-UHFFFAOYSA-N	254.88	Pred	60.59	Pred	N		2	7	0	0	0	0	0	0	0	3	0	0	1	0	0	261.865	262.708	305.987	351.273	397.625	444.574	491.826	540.297	593.662	646.859	699.841	752.607	805.143	857.448
C\1=C\SNS/1	4544	105.173	C2H3NS2	1,3,2-dithiazole	8	5	InChI=1S/C2H3NS2/c1-2-5-3-4-1/h1-3H	InChIKey=PJDDGXBBYQKCBV-UHFFFAOYSA-N	183.58	Pred	23.89	Pred	N		2	3	0	0	0	0	0	0	0	1	0	0	2	0	0	188.111	188.234	195.209	204.308	214.464	225.266	236.498	250.192	273.859	297.452	320.962	344.38	367.711	390.961
C1\N=C/SS1	4545	105.173	C2H3NS2	3H-1,2,4-dithiazole	8	5	InChI=1S/C2H3NS2/c1-3-2-5-4-1/h1H,2H2	InChIKey=XTLFOTGRJYJFTE-UHFFFAOYSA-N	163.08	Pred	6.54	Pred	N		2	3	0	0	0	0	0	0	0	1	0	0	2	0	0	138.443	138.566	145.479	154.562	164.747	175.62	186.946	200.752	224.546	248.272	271.915	295.482	318.968	342.362
CSSC#N	4546	105.173	C2H3NS2	methyl (dithioperoxocyanate)	8	5	InChI=1S/C2H3NS2/c1-4-5-2-3/h1H3	InChIKey=YANFIJGFRYCNNI-UHFFFAOYSA-N	200.67	Pred	-11.78	Pred	N		2	3	0	0	0	0	0	0	0	1	0	0	2	0	0	129.019	129.073	132.427	137.637	143.779	150.496	157.603	167.149	186.658	206.087	225.426	244.67	263.826	282.896
C(=S)NC=S	4547	105.173	C2H3NS2	N-thioformylmethanethioamide	8	5	InChI=1S/C2H3NS2/c4-1-3-2-5/h1-2H,(H,3,4,5)	InChIKey=XXQWHPPPSQHNEG-UHFFFAOYSA-N	29.26	Pred	-88.56	Pred	N		2	3	0	0	0	0	0	0	0	1	0	0	2	0	0	209.891	210.007	216.478	225.114	234.867	245.315	256.222	269.617	293.004	316.331	339.58	362.752	385.842	408.847
NC(C)CSC	4548	105.199	C4H11NS	1-(methylthio)propan-2-amine	17	6	InChI=1S/C4H11NS/c1-4(5)3-6-2/h4H,3,5H2,1-2H3	InChIKey=ZXGNLASDUYGVFG-UHFFFAOYSA-N	140.78	Pred	-33.56	Pred	N		4	11	0	0	0	0	0	0	0	1	0	0	1	0	0	70.068	71.007	119.46	170.485	222.929	276.202	329.924	384.95	444.92	504.732	564.337	623.704	682.823	741.682
SCCN(C)C	4549	105.199	C4H11NS	2-(dimethylamino)ethane-1-thiol	17	6	InChI=1S/C4H11NS/c1-5(2)3-4-6/h6H,3-4H2,1-2H3	InChIKey=DENMGZODXQRYAR-UHFFFAOYSA-N	129.98	Pred	-53.58	Pred	N		4	11	0	0	0	0	0	0	0	1	0	0	1	0	0	99.477	100.439	150.038	202.319	256.103	310.758	365.891	422.348	483.758	545.022	606.068	666.889	727.455	787.756
NCCSCC	4550	105.199	C4H11NS	2-(ethylthio)ethan-1-amine	17	6	InChI=1S/C4H11NS/c1-2-6-4-3-5/h2-5H2,1H3	InChIKey=HJCTVUWPHAZTLI-UHFFFAOYSA-N	154.15	Pred	-22.16	Pred	N		4	11	0	0	0	0	0	0	0	1	0	0	1	0	0	73.504	74.427	122.176	172.608	224.539	277.347	330.65	385.285	444.885	504.346	563.613	622.647	681.44	739.977
NCC(C)SC	4551	105.199	C4H11NS	2-(methylthio)propan-1-amine	17	6	InChI=1S/C4H11NS/c1-4(3-5)6-2/h4H,3,5H2,1-2H3	InChIKey=PJHRMQPEENZCPK-UHFFFAOYSA-N	140.78	Pred	-33.56	Pred	N		4	11	0	0	0	0	0	0	0	1	0	0	1	0	0	73.166	74.108	122.713	173.92	226.566	280.063	334.022	389.299	449.526	509.603	569.472	629.108	688.5	747.626
SCC(CC)N	4552	105.199	C4H11NS	2-aminobutane-1-thiol	17	6	InChI=1S/C4H11NS/c1-2-4(5)3-6/h4,6H,2-3,5H2,1H3	InChIKey=SBFLJHLQNAYTIS-UHFFFAOYSA-N	154.08	Pred	-28.65	Pred	N		4	11	0	0	0	0	0	0	0	1	0	0	1	0	0	62.79	63.76	113.679	166.254	220.313	275.227	330.627	387.344	449.024	510.555	571.879	632.976	693.826	754.416
NCCCSC	4553	105.199	C4H11NS	3-(methylthio)propan-1-amine	17	6	InChI=1S/C4H11NS/c1-6-4-2-3-5/h2-5H2,1H3	InChIKey=KKYSBGWCYXYOHA-UHFFFAOYSA-N	154.15	Pred	-22.16	Pred	Y	(DNP 2017)	4	11	0	0	0	0	0	0	0	1	0	0	1	0	0	73.634	74.55	121.804	171.729	223.143	275.431	328.209	382.31	441.374	500.299	559.017	617.513	675.756	733.751
CN(C)CSC	4554	105.199	C4H11NS	N,N-dimethyl-1-(methylthio)methanamine	17	6	InChI=1S/C4H11NS/c1-5(2)4-6-3/h4H2,1-3H3	InChIKey=MWNLDNCXYVZDHX-UHFFFAOYSA-N	116.1	Pred	-58.66	Pred	N		4	11	0	0	0	0	0	0	0	1	0	0	1	0	0	94.514	95.438	143.122	193.437	245.202	297.811	350.883	405.259	464.581	523.747	582.699	641.41	699.873	758.067
CNCCSC	4555	105.199	C4H11NS	N-methyl-2-(methylthio)ethan-1-amine	17	6	InChI=1S/C4H11NS/c1-5-3-4-6-2/h5H,3-4H2,1-2H3	InChIKey=RBEQDVAYBZLKRS-UHFFFAOYSA-N	136.75	Pred	-42.54	Pred	N		4	11	0	0	0	0	0	0	0	1	0	0	1	0	0	92.238	93.173	141.211	191.945	244.19	297.314	350.93	405.871	465.777	525.537	585.099	644.433	703.513	762.339
ClC1N(O)C=C1	4564	105.521	C3H4ClNO	2-chloroazet-1(2H)-ol	10	6	InChI=1S/C3H4ClNO/c4-3-1-2-5(3)6/h1-3,6H	InChIKey=KRLWDVBRMHWTTR-UHFFFAOYSA-N	245.89	Pred	34.2	Pred	N		3	4	0	0	0	1	0	0	0	1	1	0	0	0	0	190.199	190.731	217.754	245.432	273.452	301.633	329.864	358.08	386.238	414.315	442.293	470.163	497.923	525.579
ClC1NOC=C1	4565	105.521	C3H4ClNO	3-chloro-2,3-dihydroisoxazole	10	6	InChI=1S/C3H4ClNO/c4-3-1-2-6-5-3/h1-3,5H	InChIKey=YKYLRSQFBIMBJS-UHFFFAOYSA-N	153.76	Pred	-0.15	Pred	N		3	4	0	0	0	1	0	0	0	1	1	0	0	0	0	83.644	84.187	112.057	140.785	169.983	199.429	228.985	258.569	288.124	317.621	347.035	376.351	405.576	434.689
ClC1=CCON1	4566	105.521	C3H4ClNO	3-chloro-2,5-dihydroisoxazole	10	6	InChI=1S/C3H4ClNO/c4-3-1-2-6-5-3/h1,5H,2H2	InChIKey=JNYJWLBMCPIFAI-UHFFFAOYSA-N	144.28	Pred	5.47	Pred	N		3	4	0	0	0	1	0	0	0	1	1	0	0	0	0	101.59	102.13	129.719	158.15	187.047	216.196	245.454	274.743	303.999	333.202	362.324	391.355	420.279	449.109
ClC1=CN(O)C1	4567	105.521	C3H4ClNO	3-chloroazet-1(2H)-ol	10	6	InChI=1S/C3H4ClNO/c4-3-1-5(6)2-3/h1,6H,2H2	InChIKey=KVGFTYYRVBTSNV-UHFFFAOYSA-N	238.22	Pred	40.34	Pred	N		3	4	0	0	0	1	0	0	0	1	1	0	0	0	0	189.696	190.22	216.866	244.182	271.847	299.68	327.58	355.472	383.31	411.075	438.738	466.303	493.762	521.108
ClC1CNC1=O	4568	105.521	C3H4ClNO	3-chloroazetidin-2-one	10	6	InChI=1S/C3H4ClNO/c4-2-1-5-3(2)6/h2H,1H2,(H,5,6)	InChIKey=ICEFJOWCFMBLIA-UHFFFAOYSA-N	249.8	Pred	56.78	Pred	N		3	4	0	0	0	1	0	0	0	1	1	0	0	0	0	-36.703	-36.17	-8.99	18.937	47.271	75.808	104.437	133.073	161.673	190.207	218.645	246.997	275.24	303.38
ClC1=CONC1	4569	105.521	C3H4ClNO	4-chloro-2,3-dihydroisoxazole	10	6	InChI=1S/C3H4ClNO/c4-3-1-5-6-2-3/h2,5H,1H2	InChIKey=UBFXFKHGKDOEKE-UHFFFAOYSA-N	144.28	Pred	5.47	Pred	N		3	4	0	0	0	1	0	0	0	1	1	0	0	0	0	96.508	97.052	124.74	153.305	182.366	211.697	241.154	270.651	300.131	329.558	358.908	388.168	417.336	446.402
ClC1=CNOC1	4570	105.521	C3H4ClNO	4-chloro-2,5-dihydroisoxazole	10	6	InChI=1S/C3H4ClNO/c4-3-1-5-6-2-3/h1,5H,2H2	InChIKey=HGUPHEJERVWZJI-UHFFFAOYSA-N	144.28	Pred	5.47	Pred	N		3	4	0	0	0	1	0	0	0	1	1	0	0	0	0	96.202	96.74	124.225	152.552	181.354	210.406	239.576	268.777	297.956	327.076	356.113	385.056	413.904	442.648
ClC1=CCN1O	4571	105.521	C3H4ClNO	4-chloroazet-1(2H)-ol	10	6	InChI=1S/C3H4ClNO/c4-3-1-2-5(3)6/h1,6H,2H2	InChIKey=SNXFSKQFSICKPJ-UHFFFAOYSA-N	238.22	Pred	40.34	Pred	N		3	4	0	0	0	1	0	0	0	1	1	0	0	0	0	192.331	192.857	219.794	247.401	275.359	303.491	331.686	359.87	388.006	416.061	444.024	471.883	499.636	527.277
O=C1CC(Cl)N1	4572	105.521	C3H4ClNO	4-chloroazetidin-2-one	10	6	InChI=1S/C3H4ClNO/c4-2-1-3(6)5-2/h2H,1H2,(H,5,6)	InChIKey=JCOLXNINLBTMIS-UHFFFAOYSA-N	249.8	Pred	56.78	Pred	N		3	4	0	0	0	1	0	0	0	1	1	0	0	0	0	-59.226	-58.691	-31.359	-3.293	25.166	53.815	82.547	111.281	139.976	168.598	197.133	225.559	253.889	282.109
ClC1=CCNO1	4573	105.521	C3H4ClNO	5-chloro-2,3-dihydroisoxazole	10	6	InChI=1S/C3H4ClNO/c4-3-1-2-5-6-3/h1,5H,2H2	InChIKey=LSFGUHWTZKMGTF-UHFFFAOYSA-N	144.28	Pred	5.47	Pred	N		3	4	0	0	0	1	0	0	0	1	1	0	0	0	0	106.038	106.577	134.261	162.812	191.848	221.154	250.582	280.046	309.498	338.892	368.204	397.435	426.569	455.602
ClC1C=CNO1	4574	105.521	C3H4ClNO	5-chloro-2,5-dihydroisoxazole	10	6	InChI=1S/C3H4ClNO/c4-3-1-2-5-6-3/h1-3,5H	InChIKey=YIQDKIZMDXKWJX-UHFFFAOYSA-N	153.76	Pred	-0.15	Pred	N		3	4	0	0	0	1	0	0	0	1	1	0	0	0	0	75.994	76.541	104.454	133.207	162.424	191.879	221.438	251.018	280.57	310.063	339.46	368.77	397.982	427.082
ClC(C#C)NO	4575	105.521	C3H4ClNO	N-(1-chloroprop-2-yn-1-yl)hydroxylamine	10	6	InChI=1S/C3H4ClNO/c1-2-3(4)5-6/h1,3,5-6H	InChIKey=NOLNFHSFWAGEOT-UHFFFAOYSA-N	190.32	Pred	11.62	Pred	N		3	4	0	0	0	1	0	0	0	1	1	0	0	0	0	178.46	178.952	203.796	229.166	254.821	280.617	306.459	332.293	358.078	383.793	409.412	434.939	460.366	485.691
NOC(C#C)Cl	4580	105.521	C3H4ClNO	O-(1-chloroprop-2-yn-1-yl)hydroxylamine	10	6	InChI=1S/C3H4ClNO/c1-2-3(4)6-5/h1,3H,5H2	InChIKey=BLDPLDOQADSAMX-UHFFFAOYSA-N	133.01	Pred	-9.1	Pred	N		3	4	0	0	0	1	0	0	0	1	1	0	0	0	0	196.237	196.728	221.747	247.302	273.158	299.163	325.226	351.282	377.3	403.249	429.105	454.872	480.535	506.098
NOCC#CCl	4581	105.521	C3H4ClNO	O-(3-chloroprop-2-yn-1-yl)hydroxylamine	10	6	InChI=1S/C3H4ClNO/c4-2-1-3-6-5/h3,5H2	InChIKey=MCCCCUGYSKBCRY-UHFFFAOYSA-N	140.77	Pred	-0.62	Pred	N		3	4	0	0	0	1	0	0	0	1	1	0	0	0	0	239.305	239.789	264.438	289.666	315.233	340.985	366.82	392.672	418.502	444.276	469.965	495.568	521.079	546.491
NCC1(CC1)Cl	4584	105.565	C4H8ClN	(1-chlorocyclopropyl)methanamine	14	6	InChI=1S/C4H8ClN/c5-4(3-6)1-2-4/h1-3,6H2	InChIKey=SENZQCBEZCOINC-UHFFFAOYSA-N	117.13	Pred	-14.28	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	128.748	129.548	170.762	213.4	256.864	300.805	344.969	389.228	433.463	477.624	521.659	565.547	609.274	652.827
NCC1CC1Cl	4585	105.565	C4H8ClN	(2-chlorocyclopropyl)methanamine	14	6	InChI=1S/C4H8ClN/c5-4-1-3(4)2-6/h3-4H,1-2,6H2	InChIKey=FSYCLLVNDVLXPJ-UHFFFAOYSA-N	135.13	Pred	-23.1	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	140.577	141.358	181.415	222.938	265.314	308.177	351.285	394.489	437.686	480.806	523.803	566.661	609.357	651.881
NC1(CC1)CCl	4586	105.565	C4H8ClN	1-(chloromethyl)cyclopropan-1-amine	14	6	InChI=1S/C4H8ClN/c5-3-4(6)1-2-4/h1-3,6H2	InChIKey=GDBLAXWHFITBHL-UHFFFAOYSA-N	142.07	Pred	-7	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	124.98	125.798	167.862	211.336	255.616	300.35	345.302	390.331	435.336	480.26	525.05	569.687	614.165	658.465
NC(CC=C)Cl	4587	105.565	C4H8ClN	1-chlorobut-3-en-1-amine	14	6	InChI=1S/C4H8ClN/c1-2-3-4(5)6/h2,4H,1,3,6H2	InChIKey=LQQWXINYPOYCCH-UHFFFAOYSA-N	122.35	Pred	-42.06	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	69.513	70.308	110.98	152.997	195.804	239.071	282.564	326.141	369.709	413.196	456.56	499.782	542.842	585.735
NC(C=C)CCl	4588	105.565	C4H8ClN	1-chlorobut-3-en-2-amine	14	6	InChI=1S/C4H8ClN/c1-2-4(6)3-5/h2,4H,1,3,6H2	InChIKey=AEUYOHQFGGZDBL-UHFFFAOYSA-N	134.86	Pred	-38.41	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	105.098	105.889	146.324	188.123	230.73	273.808	317.113	360.511	403.894	447.209	490.395	533.44	576.325	619.044
NC1(CCC1)Cl	4589	105.565	C4H8ClN	1-chlorocyclobutan-1-amine	14	6	InChI=1S/C4H8ClN/c5-4(6)2-1-3-4/h1-3,6H2	InChIKey=TYXDYGUQLZZOAH-UHFFFAOYSA-N	119.27	Pred	-15.42	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	58.568	59.406	102.444	146.934	192.255	238.054	284.073	330.175	376.267	422.272	468.146	513.869	559.44	604.829
CNC1(CC1)Cl	4590	105.565	C4H8ClN	1-chloro-N-methylcyclopropan-1-amine	14	6	InChI=1S/C4H8ClN/c1-6-4(5)2-3-4/h6H,2-3H2,1H3	InChIKey=XCVQJROZLUWXMS-UHFFFAOYSA-N	98.58	Pred	-35	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	128.48	129.307	171.621	215.344	259.881	304.873	350.089	395.387	440.657	485.843	530.9	575.803	620.543	665.109
CNC(C=C)Cl	4591	105.565	C4H8ClN	1-chloro-N-methylprop-2-en-1-amine	14	6	InChI=1S/C4H8ClN/c1-3-4(5)6-2/h3-4,6H,1H2,2H3	InChIKey=OMNDRUCTINYMLV-UHFFFAOYSA-N	103.95	Pred	-62.73	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	95.603	96.408	137.612	180.172	223.539	267.37	311.435	355.586	399.724	443.788	487.725	531.515	575.146	618.613
ClC(C)C1CN1	4592	105.565	C4H8ClN	2-(1-chloroethyl)aziridine	14	6	InChI=1S/C4H8ClN/c1-3(5)4-2-6-4/h3-4,6H,2H2,1H3	InChIKey=UEWQEKREENSWND-UHFFFAOYSA-N	127.1	Pred	-19.94	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	144.9	145.72	187.659	231.089	275.387	320.177	365.205	410.332	455.446	500.477	545.383	590.141	634.74	679.161
ClCCC1CN1	4593	105.565	C4H8ClN	2-(2-chloroethyl)aziridine	14	6	InChI=1S/C4H8ClN/c5-2-1-4-3-6-4/h4,6H,1-3H2	InChIKey=OZCAMKXPFKEZAS-UHFFFAOYSA-N	152.91	Pred	-4.9	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	157.845	158.656	200.401	243.718	287.955	332.714	377.732	422.861	467.983	513.036	557.965	602.751	647.384	691.84
CC1(CCl)CN1	4594	105.565	C4H8ClN	2-(chloromethyl)-2-methylaziridine	14	6	InChI=1S/C4H8ClN/c1-4(2-5)3-6-4/h6H,2-3H2,1H3	InChIKey=JYAUBMOVHGLLKM-UHFFFAOYSA-N	141.2	Pred	3.63	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	146.283	147.098	188.869	232.087	276.147	320.68	365.439	410.279	455.099	499.83	544.428	588.878	633.16	677.266
CC1C(CCl)N1	4595	105.565	C4H8ClN	2-(chloromethyl)-3-methylaziridine	14	6	InChI=1S/C4H8ClN/c1-3-4(2-5)6-3/h3-4,6H,2H2,1H3	InChIKey=LRECGHWTMCXOEZ-UHFFFAOYSA-N	146.51	Pred	-8.89	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	145.899	146.697	187.7	230.202	273.581	317.46	361.582	405.799	450.006	494.132	538.13	581.989	625.679	669.203
ClCC1NCC1	4596	105.565	C4H8ClN	2-(chloromethyl)azetidine	14	6	InChI=1S/C4H8ClN/c5-3-4-1-2-6-4/h4,6H,1-3H2	InChIKey=QRHKLKRNAVSAJX-UHFFFAOYSA-N	154.91	Pred	-6.08	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	117.657	118.493	161.452	206.07	251.651	297.785	344.199	390.719	437.252	483.716	530.055	576.257	622.309	668.182
NC1(CC1Cl)C	4597	105.565	C4H8ClN	2-chloro-1-methylcyclopropan-1-amine	14	6	InChI=1S/C4H8ClN/c1-4(6)2-3(4)5/h3H,2,6H2,1H3	InChIKey=VNELFSRICSWCLA-UHFFFAOYSA-N	123.05	Pred	-14.68	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	127.946	128.771	170.919	214.394	258.627	303.284	348.143	393.063	437.954	482.747	527.405	571.918	616.258	660.423
CC1C(Cl)(C)N1	4598	105.565	C4H8ClN	2-chloro-2,3-dimethylaziridine	14	6	InChI=1S/C4H8ClN/c1-3-4(2,5)6-3/h3,6H,1-2H3	InChIKey=QDISAKCKUXKXBZ-UHFFFAOYSA-N	109.4	Pred	-7.78	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	139.032	139.847	181.613	224.744	268.668	313.035	357.607	402.259	446.873	491.394	535.783	580.02	624.085	667.973
ClC1(CC)CN1	4599	105.565	C4H8ClN	2-chloro-2-ethylaziridine	14	6	InChI=1S/C4H8ClN/c1-2-4(5)3-6-4/h6H,2-3H2,1H3	InChIKey=AITBNIUDYXKLGS-UHFFFAOYSA-N	116.22	Pred	-3.66	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	142.953	143.77	185.519	228.708	272.738	317.237	361.966	406.774	451.565	496.27	540.838	585.265	629.525	673.604
ClC1(C)NCC1	4600	105.565	C4H8ClN	2-chloro-2-methylazetidine	14	6	InChI=1S/C4H8ClN/c1-4(5)2-3-6-4/h6H,2-3H2,1H3	InChIKey=ZXHRTUQKUJOPJE-UHFFFAOYSA-N	118.36	Pred	-4.8	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	89.793	90.637	133.945	178.731	224.37	270.486	316.837	363.265	409.677	456.001	502.193	548.233	594.116	639.812
ClC1C(CC)N1	4601	105.565	C4H8ClN	2-chloro-3-ethylaziridine	14	6	InChI=1S/C4H8ClN/c1-2-3-4(5)6-3/h3-4,6H,2H2,1H3	InChIKey=ULIZPVWCVWWTQM-UHFFFAOYSA-N	134.25	Pred	-12.47	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	150.788	151.606	193.656	237.195	281.601	326.499	371.636	416.87	462.085	507.224	552.234	597.093	641.793	686.325
ClC1NCC1C	4602	105.565	C4H8ClN	2-chloro-3-methylazetidine	14	6	InChI=1S/C4H8ClN/c1-3-2-6-4(3)5/h3-4,6H,2H2,1H3	InChIKey=GCTXBUIQGWJRKA-UHFFFAOYSA-N	136.33	Pred	-13.62	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	104.548	105.388	148.494	193.139	238.683	284.728	331.024	377.414	423.792	470.097	516.274	562.302	608.172	653.864
ClC1CC(C)N1	4603	105.565	C4H8ClN	2-chloro-4-methylazetidine	14	6	InChI=1S/C4H8ClN/c1-3-2-4(5)6-3/h3-4,6H,2H2,1H3	InChIKey=DRBJXJLUINFOJL-UHFFFAOYSA-N	136.33	Pred	-13.62	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	102.49	103.327	146.312	190.821	236.209	282.089	328.213	374.423	420.619	466.735	512.724	558.565	604.241	649.738
NCC(C=C)Cl	4604	105.565	C4H8ClN	2-chlorobut-3-en-1-amine	14	6	InChI=1S/C4H8ClN/c1-2-4(5)3-6/h2,4H,1,3,6H2	InChIKey=MRNWMBKXUYKUAR-UHFFFAOYSA-N	122.35	Pred	-42.06	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	99.098	99.899	140.85	183.173	226.318	269.933	313.788	357.737	401.678	445.544	489.293	532.903	576.35	619.637
NC(C)(C=C)Cl	4605	105.565	C4H8ClN	2-chlorobut-3-en-2-amine	14	6	InChI=1S/C4H8ClN/c1-3-4(2,5)6/h3H,1,6H2,2H3	InChIKey=AIUUIAJDQSPEQN-UHFFFAOYSA-N	100.16	Pred	-39.83	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	63.858	64.669	106.02	148.58	191.854	235.525	279.386	323.306	367.198	410.998	454.663	498.176	541.525	584.695
NC1CCC1Cl	4606	105.565	C4H8ClN	2-chlorocyclobutan-1-amine	14	6	InChI=1S/C4H8ClN/c5-3-1-2-4(3)6/h3-4H,1-2,6H2	InChIKey=CEILXTFCPCQWLD-UHFFFAOYSA-N	137.21	Pred	-24.25	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	89.499	90.337	133.371	177.933	223.383	269.331	315.537	361.839	408.134	454.361	500.455	546.412	592.212	637.845
CNC1CC1Cl	4607	105.565	C4H8ClN	2-chloro-N-methylcyclopropan-1-amine	14	6	InChI=1S/C4H8ClN/c1-6-4-2-3(4)5/h3-4,6H,2H2,1H3	InChIKey=YJYQXVCBYLEUPW-UHFFFAOYSA-N	117.13	Pred	-43.65	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	155.331	156.133	197.493	240.317	284.001	328.17	372.576	417.075	461.559	505.97	550.244	594.378	638.346	682.139
CNCC(Cl)=C	4608	105.565	C4H8ClN	2-chloro-N-methylprop-2-en-1-amine	14	6	InChI=1S/C4H8ClN/c1-4(5)3-6-2/h6H,1,3H2,2H3	InChIKey=MUDBBWMXLXNKTQ-UHFFFAOYSA-N	96.68	Pred	-64.34	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	114.042	114.817	154.41	195.392	237.197	279.486	322.012	364.631	407.248	449.785	492.197	534.47	576.582	618.523
ClC1NCCC1	4609	105.565	C4H8ClN	2-chloropyrrolidine	14	6	InChI=1S/C4H8ClN/c5-4-2-1-3-6-4/h4,6H,1-3H2	InChIKey=XSFVWLQKSOLMQF-UHFFFAOYSA-N	144.89	Pred	-10.76	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	31.861	32.708	76.259	121.491	167.706	214.49	261.569	308.768	355.987	403.141	450.178	497.08	543.831	590.416
ClCC1CNC1	4610	105.565	C4H8ClN	3-(chloromethyl)azetidine	14	6	InChI=1S/C4H8ClN/c5-1-4-2-6-3-4/h4,6H,1-3H2	InChIKey=ZSVSHVVHSCJJHE-UHFFFAOYSA-N	154.91	Pred	-6.08	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	126.552	127.387	170.211	214.686	260.126	306.116	352.387	398.775	445.167	491.496	537.704	583.773	629.682	675.422
ClC1C(C)(C)N1	4611	105.565	C4H8ClN	3-chloro-2,2-dimethylaziridine	14	6	InChI=1S/C4H8ClN/c1-4(2)3(5)6-4/h3,6H,1-2H3	InChIKey=XFBAPYXENNTJGN-UHFFFAOYSA-N	122.15	Pred	-4.06	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	141.586	142.408	184.448	227.851	272.038	316.659	361.49	406.382	451.239	496.002	540.624	585.095	629.392	673.509
CC1NCC1Cl	4612	105.565	C4H8ClN	3-chloro-2-methylazetidine	14	6	InChI=1S/C4H8ClN/c1-3-4(5)2-6-3/h3-4,6H,2H2,1H3	InChIKey=LCYBVTRYCXFOQA-UHFFFAOYSA-N	136.33	Pred	-13.62	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	115.181	116.016	158.955	203.459	248.876	294.81	341	387.291	433.576	479.79	525.876	571.816	617.599	663.201
ClC1(C)CNC1	4613	105.565	C4H8ClN	3-chloro-3-methylazetidine	14	6	InChI=1S/C4H8ClN/c1-4(5)2-6-3-4/h6H,2-3H2,1H3	InChIKey=RLSWLNQMCZSNTG-UHFFFAOYSA-N	118.36	Pred	-4.8	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	105.233	106.075	149.396	194.239	239.96	286.184	332.657	379.217	425.77	472.239	518.583	564.781	610.81	656.676
NCCC(Cl)=C	4614	105.565	C4H8ClN	3-chlorobut-3-en-1-amine	14	6	InChI=1S/C4H8ClN/c1-4(5)2-3-6/h1-3,6H2	InChIKey=QWZABTGKWQCMGM-UHFFFAOYSA-N	115.28	Pred	-43.6	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	93.016	93.798	133.813	175.186	217.367	260.015	302.904	345.875	388.843	431.739	474.504	517.134	559.608	601.907
NC(C(Cl)=C)C	4615	105.565	C4H8ClN	3-chlorobut-3-en-2-amine	14	6	InChI=1S/C4H8ClN/c1-3(5)4(2)6/h4H,1,6H2,2H3	InChIKey=UBVYIFPDJLBVNJ-UHFFFAOYSA-N	100.99	Pred	-55.28	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	85.219	86.017	126.859	168.994	211.889	255.215	298.758	342.369	385.965	429.477	472.859	516.097	559.169	602.071
NC1CC(Cl)C1	4616	105.565	C4H8ClN	3-chlorocyclobutan-1-amine	14	6	InChI=1S/C4H8ClN/c5-3-1-4(6)2-3/h3-4H,1-2,6H2	InChIKey=PDZYRHPVCWHKOD-UHFFFAOYSA-N	137.21	Pred	-24.25	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	88.616	89.458	132.615	177.306	222.878	268.956	315.283	361.706	408.128	454.47	500.689	546.764	592.682	638.432
CNCC=CCl	4617	105.565	C4H8ClN	3-chloro-N-methylprop-2-en-1-amine	14	6	InChI=1S/C4H8ClN/c1-6-4-2-3-5/h2-3,6H,4H2,1H3	InChIKey=YZICGISILCYTHR-UHFFFAOYSA-N	112.32	Pred	-54.45	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	126.958	127.718	166.684	207.077	248.325	290.078	332.089	374.202	416.311	458.357	500.277	542.069	583.692	625.154
ClC1CCNC1	4618	105.565	C4H8ClN	3-chloropyrrolidine	14	6	InChI=1S/C4H8ClN/c5-4-1-2-6-3-4/h4,6H,1-3H2	InChIKey=SIMYCJOGGRXQIY-UHFFFAOYSA-N	144.89	Pred	-10.76	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	50.988	51.828	95.06	140.014	185.985	232.537	279.398	326.395	373.409	420.364	467.211	513.919	560.478	606.879
NCCC=CCl	4619	105.565	C4H8ClN	4-chlorobut-3-en-1-amine	14	6	InChI=1S/C4H8ClN/c5-3-1-2-4-6/h1,3H,2,4,6H2	InChIKey=QPXYSYQMXDSCMS-UHFFFAOYSA-N	130.46	Pred	-33.85	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	106.002	106.77	146.183	187.002	228.664	270.823	313.233	355.747	398.262	440.709	483.039	525.235	567.275	609.144
NC(C=CCl)C	4620	105.565	C4H8ClN	4-chlorobut-3-en-2-amine	14	6	InChI=1S/C4H8ClN/c1-4(6)2-3-5/h2-4H,6H2,1H3	InChIKey=CTVKIEYKOVOJKA-UHFFFAOYSA-N	116.52	Pred	-45.42	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	100.191	100.979	141.238	182.831	225.212	268.045	311.109	354.259	397.394	440.453	483.39	526.181	568.816	611.284
NC(C1CC1)Cl	4621	105.565	C4H8ClN	chloro(cyclopropyl)methanamine	14	6	InChI=1S/C4H8ClN/c5-4(6)3-1-2-3/h3-4H,1-2,6H2	InChIKey=QEGUUHICQJDGPE-UHFFFAOYSA-N	127.99	Pred	-30.56	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	96.377	97.175	138.218	180.683	223.973	267.725	311.715	355.787	399.837	443.814	487.665	531.366	574.906	618.278
ClCNC1CC1	4622	105.565	C4H8ClN	N-(chloromethyl)cyclopropanamine	14	6	InChI=1S/C4H8ClN/c5-3-6-4-1-2-4/h4,6H,1-3H2	InChIKey=ZZORBJCBQZDJOO-UHFFFAOYSA-N	136.35	Pred	-35.92	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	125.976	126.762	167.336	209.396	252.323	295.745	339.406	383.161	426.901	470.564	514.102	557.497	600.736	643.789
ClCNCC=C	4623	105.565	C4H8ClN	N-(chloromethyl)prop-2-en-1-amine	14	6	InChI=1S/C4H8ClN/c1-2-3-6-4-5/h2,6H,1,3-4H2	InChIKey=SRNTVBAGSZIESP-UHFFFAOYSA-N	130.78	Pred	-47.4	Pred	N		4	8	0	0	0	1	0	0	0	1	0	0	0	0	0	103.341	104.117	143.964	185.242	227.365	269.986	312.846	355.813	398.772	441.662	484.431	527.055	569.524	611.825
BrC#N	4624	105.922	CBrN	cyanic bromide	3	3	InChI=1S/CBrN/c2-1-3	InChIKey=ATDGTVJJHBUTRL-UHFFFAOYSA-N	61.5	Exp	52	Exp	Y	(Vanelslander et al. 2012)	1	0	0	0	1	0	0	0	0	1	0	0	0	0	0	162.287	162.147	158.194	155.628	153.009	150.361	147.702	145.037	142.374	139.719	137.072	134.426	131.794	129.171
O=P(O)(C#C)O	4631	106.017	C2H3O3P	ethynylphosphonic acid	9	6	InChI=1S/C2H3O3P/c1-2-6(3,4)5/h1H,(H2,3,4,5)	InChIKey=GGABWRGYJHJXJO-UHFFFAOYSA-N	271.35	Pred	43.08	Pred	N		2	3	0	0	0	0	0	0	0	0	3	1	0	0	0	-544.111	-543.709	-523.259	-502.47	-481.551	-460.589	-439.619	-418.695	-397.818	-377.007	-355.194	-329.316	-303.288	-277.549
O=PC(F)C=C	4632	106.036	C3H4FOP	(1-fluoroallyl)(oxo)phosphane	10	6	InChI=1S/C3H4FOP/c1-2-3(4)6-5/h2-3H,1H2	InChIKey=HCKNUGYENQWVLV-UHFFFAOYSA-N	94.71	Pred	-78.88	Pred	N		3	4	0	0	0	0	1	0	0	0	1	1	0	0	0	-392.303	-391.96	-374.353	-356.219	-337.95	-319.746	-301.734	-283.988	-266.553	-249.455	-231.632	-210.021	-188.525	-167.567
O=PCC(F)=C	4634	106.036	C3H4FOP	(2-fluoroallyl)(oxo)phosphane	10	6	InChI=1S/C3H4FOP/c1-3(4)2-6-5/h1-2H2	InChIKey=QJZZLTDAJFQBAH-UHFFFAOYSA-N	102.65	Pred	-76.04	Pred	N		3	4	0	0	0	0	1	0	0	0	1	1	0	0	0	-406.84	-406.511	-389.542	-372.042	-354.403	-336.83	-319.456	-302.346	-285.548	-269.095	-251.91	-230.937	-210.086	-189.774
O=PCC=CF	4635	106.036	C3H4FOP	(3-fluoroallyl)(oxo)phosphane	10	6	InChI=1S/C3H4FOP/c4-2-1-3-6-5/h1-2H,3H2	InChIKey=DWIUYNOBUSWQSP-UHFFFAOYSA-N	118.14	Pred	-66.19	Pred	N		3	4	0	0	0	0	1	0	0	0	1	1	0	0	0	-392.331	-392.004	-374.947	-357.317	-339.511	-321.749	-304.165	-286.839	-269.817	-253.121	-235.697	-214.485	-193.382	-172.823
FC#CPOC	4638	106.036	C3H4FOP	(fluoroethynyl)(methoxy)phosphane	10	6	InChI=1S/C3H4FOP/c1-5-6-3-2-4/h6H,1H3	InChIKey=SBMFZYOLWUXLRM-UHFFFAOYSA-N	84.81	Pred	-34.91	Pred	N		3	4	0	0	0	0	1	0	0	0	1	1	0	0	0	-91.137	-90.802	-73.461	-55.465	-37.09	-18.488	0.241	19.035	37.843	56.648	76.489	100.424	124.531	148.385
O=P(C)C#CF	4639	106.036	C3H4FOP	(fluoroethynyl)(methyl)phosphine oxide	10	6	InChI=1S/C3H4FOP/c1-6(5)3-2-4/h6H,1H3	InChIKey=WBAOCRIFCUBYMO-UHFFFAOYSA-N	125.65	Pred	-16.6	Pred	N		3	4	0	0	0	0	1	0	0	0	1	1	0	0	0	-181.345	-181.005	-163.228	-144.75	-125.861	-106.722	-87.439	-68.08	-48.692	-29.306	-8.872	15.662	40.375	64.835
O=P1C=CC1F	4640	106.036	C3H4FOP	2-fluoro-2H-phosphete 1-oxide	10	6	InChI=1S/C3H4FOP/c4-3-1-2-6(3)5/h1-3,6H	InChIKey=OHBKTEWUBGEKQD-UHFFFAOYSA-N	115.83	Pred	-63.17	Pred	N		3	4	0	0	0	0	1	0	0	0	1	1	0	0	0	-240.681	-240.274	-218.994	-196.768	-173.997	-150.904	-127.629	-104.26	-80.85	-57.436	-32.969	-4.409	24.332	52.817
O=P1C=C(F)C1	4642	106.036	C3H4FOP	3-fluoro-2H-phosphete 1-oxide	10	6	InChI=1S/C3H4FOP/c4-3-1-6(5)2-3/h1,6H,2H2	InChIKey=WJPJJUISRSIHFF-UHFFFAOYSA-N	120.59	Pred	-53.4	Pred	N		3	4	0	0	0	0	1	0	0	0	1	1	0	0	0	-253.673	-253.261	-231.928	-209.664	-186.87	-163.77	-140.482	-117.108	-93.693	-70.275	-45.808	-17.246	11.501	39.992
O=P1C(F)=CC1	4644	106.036	C3H4FOP	4-fluoro-2H-phosphete 1-oxide	10	6	InChI=1S/C3H4FOP/c4-3-1-2-6(3)5/h1,6H,2H2	InChIKey=NHQWEACLVYXSPL-UHFFFAOYSA-N	120.59	Pred	-53.4	Pred	N		3	4	0	0	0	0	1	0	0	0	1	1	0	0	0	-251.579	-251.171	-230.007	-207.908	-185.278	-162.325	-139.188	-115.954	-92.68	-69.399	-45.067	-16.634	11.981	40.337
O=P(CF)C#C	4647	106.036	C3H4FOP	ethynyl(fluoromethyl)phosphine oxide	10	6	InChI=1S/C3H4FOP/c1-2-6(5)3-4/h1,6H,3H2	InChIKey=PSCQWRQJJAICGM-UHFFFAOYSA-N	116.99	Pred	-48.69	Pred	N		3	4	0	0	0	0	1	0	0	0	1	1	0	0	0	-209.927	-209.573	-191.143	-171.947	-152.317	-132.421	-112.372	-92.245	-72.093	-51.936	-30.734	-5.435	20.048	45.269
O=P1(O)CCC1	4648	106.061	C3H7O2P	1-hydroxyphosphetane 1-oxide	13	6	InChI=1S/C3H7O2P/c4-6(5)2-1-3-6/h1-3H2,(H,4,5)	InChIKey=GXFXXRGXUCTBEU-UHFFFAOYSA-N	211.08	Pred	-11.69	Pred	N		3	7	0	0	0	0	0	0	0	0	2	1	0	0	0	-381.524	-380.752	-340.995	-299.837	-257.911	-215.56	-172.997	-130.355	-87.725	-45.164	-1.629	45.916	93.546	140.838
O=P1(OC)CC1	4649	106.061	C3H7O2P	1-methoxyphosphirane 1-oxide	13	6	InChI=1S/C3H7O2P/c1-5-6(4)2-3-6/h2-3H2,1H3	InChIKey=VJBLREWGULADKY-UHFFFAOYSA-N	136.89	Pred	-50.88	Pred	N		3	7	0	0	0	0	0	0	0	0	2	1	0	0	0	-286.045	-285.393	-251.835	-217.133	-181.767	-146.022	-110.078	-74.067	-38.063	-2.12	34.797	75.732	116.755	157.443
O=P(CC=C)O	4650	106.061	C3H7O2P	allylphosphinic acid	13	6	InChI=1S/C3H7O2P/c1-2-3-6(4)5/h2,6H,1,3H2,(H,4,5)	InChIKey=ZFTYTEXTMQFIEK-UHFFFAOYSA-N	202.41	Pred	-18	Pred	N		3	7	0	0	0	0	0	0	0	0	2	1	0	0	0	-401.357	-400.661	-364.851	-327.736	-289.893	-251.64	-213.18	-174.656	-136.138	-97.691	-58.272	-14.842	28.679	71.851
CC(C)OP=O	4652	106.061	C3H7O2P	isopropyl phosphenite	13	6	InChI=1S/C3H7O2P/c1-3(2)5-6-4/h3H,1-2H3	InChIKey=BZUATXRJYQEIML-UHFFFAOYSA-N	118.85	Pred	-60.13	Pred	N		3	7	0	0	0	0	0	0	0	0	2	1	0	0	0	-482.888	-482.211	-447.493	-411.773	-375.663	-339.497	-303.495	-267.774	-232.418	-197.467	-161.87	-122.579	-83.496	-45.047
C=CP(O)OC	4653	106.061	C3H7O2P	methyl hydrogen vinylphosphonite	13	6	InChI=1S/C3H7O2P/c1-3-6(4)5-2/h3-4H,1H2,2H3	InChIKey=KXKJQRVVYYOXAP-UHFFFAOYSA-N	167.98	Pred	-35.12	Pred	N		3	7	0	0	0	0	0	0	0	0	2	1	0	0	0	-333.684	-333.009	-298.461	-262.745	-226.39	-189.679	-152.798	-115.869	-78.954	-42.129	-4.335	37.467	79.354	120.885
O=P(C=C)OC	4654	106.061	C3H7O2P	methyl vinylphosphinate	13	6	InChI=1S/C3H7O2P/c1-3-6(4)5-2/h3,6H,1H2,2H3	InChIKey=JBVDSGOAAVNQJC-UHFFFAOYSA-N	128.91	Pred	-58.75	Pred	N		3	7	0	0	0	0	0	0	0	0	2	1	0	0	0	-335.658	-334.952	-298.576	-260.89	-222.467	-183.624	-144.578	-105.453	-66.338	-27.292	12.726	56.755	100.873	144.645
CPC(F)C=C	4656	106.08	C4H8FP	(1-fluoroallyl)(methyl)phosphane	14	6	InChI=1S/C4H8FP/c1-3-4(5)6-2/h3-4,6H,1H2,2H3	InChIKey=DINTVOCZCBOEIS-UHFFFAOYSA-N	48.45	Pred	-112.43	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-120.691	-120.05	-87.05	-52.583	-17.251	18.596	54.732	91	127.311	163.584	200.861	242.175	283.587	324.681
FC(PC=C)C	4657	106.08	C4H8FP	(1-fluoroethyl)(vinyl)phosphane	14	6	InChI=1S/C4H8FP/c1-3-6-4(2)5/h3-4,6H,1H2,2H3	InChIKey=ZGMBSOUBZGMGEF-UHFFFAOYSA-N	48.45	Pred	-112.43	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-116.827	-116.185	-82.899	-48.146	-12.52	23.631	60.073	96.655	133.286	169.887	207.485	249.123	290.868	332.288
CP(C)C(F)=C	4658	106.08	C4H8FP	(1-fluorovinyl)dimethylphosphane	14	6	InChI=1S/C4H8FP/c1-4(5)6(2)3/h1H2,2-3H3	InChIKey=RPDSWCFSZIDPBW-UHFFFAOYSA-N	57.97	Pred	-109.82	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-153.212	-152.614	-121.628	-89.309	-56.206	-22.633	11.197	45.142	79.124	113.061	147.992	186.955	226.028	264.77
CPCC(F)=C	4659	106.08	C4H8FP	(2-fluoroallyl)(methyl)phosphane	14	6	InChI=1S/C4H8FP/c1-4(5)3-6-2/h6H,1,3H2,2H3	InChIKey=KJQBOFCTQNJRQH-UHFFFAOYSA-N	56.94	Pred	-109.43	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-142.385	-141.757	-109.041	-74.852	-39.798	-4.23	31.622	67.609	103.632	139.623	176.617	217.635	258.768	299.569
FCCPC=C	4660	106.08	C4H8FP	(2-fluoroethyl)(vinyl)phosphane	14	6	InChI=1S/C4H8FP/c1-2-6-4-3-5/h2,6H,1,3-4H2	InChIKey=DPIWVRXMAIRJFV-UHFFFAOYSA-N	63.89	Pred	-100.42	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-87.354	-86.703	-52.983	-17.695	18.537	55.333	92.455	129.733	167.066	204.386	242.715	285.082	327.568	369.725
CP(C)C=CF	4661	106.08	C4H8FP	(2-fluorovinyl)dimethylphosphane	14	6	InChI=1S/C4H8FP/c1-6(2)4-3-5/h3-4H,1-2H3	InChIKey=KSYZCRSQMVHABA-UHFFFAOYSA-N	74.53	Pred	-99.66	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-126.459	-125.825	-92.978	-58.748	-23.698	11.851	47.674	83.626	119.619	155.574	192.535	233.526	274.634	315.407
CPCC=CF	4662	106.08	C4H8FP	(3-fluoroallyl)(methyl)phosphane	14	6	InChI=1S/C4H8FP/c1-6-4-2-3-5/h2-3,6H,4H2,1H3	InChIKey=PDENDHFNRMHJMD-UHFFFAOYSA-N	73.53	Pred	-99.27	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-120.382	-119.744	-86.636	-52.01	-16.48	19.595	55.975	92.505	129.085	165.637	203.195	244.786	286.495	327.877
CP(CF)C=C	4663	106.08	C4H8FP	(fluoromethyl)(methyl)(vinyl)phosphane	14	6	InChI=1S/C4H8FP/c1-3-6(2)4-5/h3H,1,4H2,2H3	InChIKey=LISATDUEXVMHNE-UHFFFAOYSA-N	64.91	Pred	-100.81	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-103.585	-102.967	-70.781	-37.186	-2.751	32.189	67.408	102.765	138.162	173.523	209.893	250.302	290.819	331.008
FC(P1CC1)C	4664	106.08	C4H8FP	1-(1-fluoroethyl)phosphirane	14	6	InChI=1S/C4H8FP/c1-4(5)6-2-3-6/h4H,2-3H2,1H3	InChIKey=XKLYEPSJUYGOAN-UHFFFAOYSA-N	60.85	Pred	-95.77	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-59.685	-59.023	-24.745	11.086	47.83	85.114	122.707	160.442	198.223	235.983	274.748	317.55	360.469	403.059
FCCP1CC1	4665	106.08	C4H8FP	1-(2-fluoroethyl)phosphirane	14	6	InChI=1S/C4H8FP/c5-1-2-6-3-4-6/h1-4H2	InChIKey=YVDLSUCHDIDVQA-UHFFFAOYSA-N	76.03	Pred	-83.83	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-25.342	-24.674	10.01	46.322	83.594	121.437	159.61	197.933	236.319	274.683	314.057	357.481	401.009	444.222
FCP1CCC1	4666	106.08	C4H8FP	1-(fluoromethyl)phosphetane	14	6	InChI=1S/C4H8FP/c5-4-6-2-1-3-6/h1-4H2	InChIKey=JSPNOTVMZZXAEI-UHFFFAOYSA-N	78.31	Pred	-84.93	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-73.832	-73.136	-36.929	0.967	39.848	79.328	119.145	159.12	199.168	239.2	280.243	325.337	370.538	415.426
FC1CP1CC	4667	106.08	C4H8FP	1-ethyl-2-fluorophosphirane	14	6	InChI=1S/C4H8FP/c1-2-6-3-4(6)5/h4H,2-3H2,1H3	InChIKey=BXMWCZZFESJHAI-UHFFFAOYSA-N	68.78	Pred	-88.07	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-41.457	-40.793	-6.408	29.534	66.397	103.801	141.515	179.378	217.294	255.189	294.094	337.027	380.083	422.816
CP1C(F)CC1	4668	106.08	C4H8FP	2-fluoro-1-methylphosphetane	14	6	InChI=1S/C4H8FP/c1-6-3-2-4(6)5/h4H,2-3H2,1H3	InChIKey=OUXSHRIYUQJJDF-UHFFFAOYSA-N	71.08	Pred	-89.16	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-108.659	-107.964	-71.917	-34.247	4.365	43.54	83.033	122.681	162.381	202.061	242.742	287.476	332.311	376.83
FC1CCCP1	4669	106.08	C4H8FP	2-fluorophospholane	14	6	InChI=1S/C4H8FP/c5-4-2-1-3-6-4/h4,6H,1-3H2	InChIKey=SFMFMRSSRCFUSO-UHFFFAOYSA-N	72.37	Pred	-89.86	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-161.114	-160.403	-123.508	-84.808	-45.045	-4.643	36.122	77.074	118.099	159.121	201.156	247.239	293.438	339.319
CP1CC(F)C1	4670	106.08	C4H8FP	3-fluoro-1-methylphosphetane	14	6	InChI=1S/C4H8FP/c1-6-2-4(5)3-6/h4H,2-3H2,1H3	InChIKey=BJRZTKXUWHEJJT-UHFFFAOYSA-N	71.08	Pred	-89.16	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-103.996	-103.313	-67.908	-30.884	7.079	45.605	84.438	123.421	162.452	201.461	241.477	285.532	329.697	373.538
FC1CPCC1	4671	106.08	C4H8FP	3-fluorophospholane	14	6	InChI=1S/C4H8FP/c5-4-1-2-6-3-4/h4,6H,1-3H2	InChIKey=CTSGPNJTYFOPJW-UHFFFAOYSA-N	72.37	Pred	-89.86	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-164.922	-164.215	-127.368	-88.712	-48.986	-8.627	32.088	72.985	113.954	154.912	196.883	242.897	289.036	334.843
FCPCC=C	4672	106.08	C4H8FP	allyl(fluoromethyl)phosphane	14	6	InChI=1S/C4H8FP/c1-2-3-6-4-5/h2,6H,1,3-4H2	InChIKey=FLFUZIONKRTKLA-UHFFFAOYSA-N	63.89	Pred	-100.42	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-105.988	-105.33	-71.434	-35.983	0.396	37.331	74.576	111.978	149.428	186.861	225.3	267.78	310.376	352.643
CCPC(F)=C	4673	106.08	C4H8FP	ethyl(1-fluorovinyl)phosphane	14	6	InChI=1S/C4H8FP/c1-3-6-4(2)5/h6H,2-3H2,1H3	InChIKey=QQCCBBHSIVAHCO-UHFFFAOYSA-N	56.94	Pred	-109.43	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-131.486	-130.845	-97.578	-62.856	-27.26	8.856	45.26	81.805	118.394	154.957	192.516	234.117	275.824	317.207
CCPC=CF	4674	106.08	C4H8FP	ethyl(2-fluorovinyl)phosphane	14	6	InChI=1S/C4H8FP/c1-2-6-4-3-5/h3-4,6H,2H2,1H3	InChIKey=VSRNJNWHNAIOLA-UHFFFAOYSA-N	73.53	Pred	-99.27	Pred	N		4	8	0	0	0	0	1	0	0	0	0	1	0	0	0	-114.925	-114.284	-81.062	-46.308	-10.637	25.59	62.129	98.82	135.573	172.299	210.037	251.813	293.706	335.277
C(=O)(C(=S)O)O	4675	106.095	C2H2O3S	2-hydroxy-2-thioxoacetic acid	8	6	InChI=1S/C2H2O3S/c3-1(4)2(5)6/h(H,3,4)(H,5,6)	InChIKey=QXHPJWAXVTUDBA-UHFFFAOYSA-N	276.59	Pred	70.7	Pred	N		2	2	0	0	0	0	0	0	0	0	3	0	1	0	0	-332.444	-332.098	-314.521	-295.964	-276.968	-257.737	-238.366	-217.842	-192.409	-167.082	-141.855	-116.736	-91.722	-66.803
C(=O)(N)N=S=O	4676	106.099	CH2N2O2S	1-(oxo-lambda4-sulfaneylidene)urea	8	6	InChI=1S/CH2N2O2S/c2-1(4)3-6-5/h(H2,2,4)	InChIKey=RISUTSCZAANJJQ-UHFFFAOYSA-N	278.3	Pred	81.46	Pred	N		1	2	0	0	0	0	0	0	0	2	2	0	1	0	0	-97.116	-96.651	-72.942	-48.169	-22.927	2.551	28.137	54.84	86.413	117.842	149.112	180.242	211.219	242.066
O=S1N\N=C/O1	4677	106.099	CH2N2O2S	3H-1,2,3,4-oxathiadiazole 2-oxide	8	6	InChI=1S/CH2N2O2S/c4-6-3-2-1-5-6/h1,3H	InChIKey=WVVZEEAORNADKL-UHFFFAOYSA-N	283.95	Pred	76.71	Pred	N		1	2	0	0	0	0	0	0	0	2	2	0	1	0	0	-60.918	-60.413	-34.491	-7.345	20.339	48.285	76.345	105.525	139.579	173.476	207.212	240.799	274.239	307.538
O=S1/N=C\NO1	4678	106.099	CH2N2O2S	5H-1,2,3,5-oxathiadiazole 2-oxide	8	6	InChI=1S/CH2N2O2S/c4-6-3-1-2-5-6/h1H,(H,2,3)	InChIKey=YSVFAMDLJASIGW-UHFFFAOYSA-N	326.99	Pred	101.66	Pred	N		1	2	0	0	0	0	0	0	0	2	2	0	1	0	0	42.593	43.101	69.001	96.122	123.779	151.694	179.728	208.872	242.89	276.752	310.454	344.01	377.415	410.677
O=P(CC)CC	4680	106.105	C4H11OP	diethylphosphine oxide	17	6	InChI=1S/C4H11OP/c1-3-6(5)4-2/h6H,3-4H2,1-2H3	InChIKey=GXXPZLPHLAKYLM-UHFFFAOYSA-N	129.73	Pred	-63.11	Pred	N		4	11	0	0	0	0	0	0	0	0	1	1	0	0	0	-224.754	-223.761	-172.666	-119.469	-65.033	-9.885	45.647	101.337	157.05	212.685	269.253	329.784	390.344	450.494
CP(CC)OC	4681	106.105	C4H11OP	ethyl(methoxy)(methyl)phosphane	17	6	InChI=1S/C4H11OP/c1-4-6(3)5-2/h4H2,1-3H3	InChIKey=NPDUXQCXSJZNAV-UHFFFAOYSA-N	90.15	Pred	-81.74	Pred	N		4	11	0	0	0	0	0	0	0	0	1	1	0	0	0	-156.773	-155.827	-106.889	-56.052	-4.102	48.479	101.382	154.412	207.435	260.362	314.207	372.007	429.822	487.224
O=P(CC)(C)C	4682	106.105	C4H11OP	ethyldimethylphosphine oxide	17	6	InChI=1S/C4H11OP/c1-4-6(2,3)5/h4H2,1-3H3	InChIKey=DKPBGPGFLDMHRG-UHFFFAOYSA-N	127.61	Pred	-71.92	Pred	N		4	11	0	0	0	0	0	0	0	0	1	1	0	0	0	-236.284	-235.293	-184.325	-131.42	-77.391	-22.721	32.277	87.41	142.537	197.57	253.531	313.446	373.38	432.891
CCCPOC	4684	106.105	C4H11OP	methoxy(propyl)phosphane	17	6	InChI=1S/C4H11OP/c1-3-4-6-5-2/h6H,3-4H2,1-2H3	InChIKey=CSPYLUUKDXAITR-UHFFFAOYSA-N	89.17	Pred	-81.34	Pred	N		4	11	0	0	0	0	0	0	0	0	1	1	0	0	0	-150.23	-149.262	-99.41	-47.511	5.574	59.348	113.479	167.745	222.026	276.214	331.331	390.394	449.487	508.157
O=P(C)CCC	4685	106.105	C4H11OP	methyl(propyl)phosphine oxide	17	6	InChI=1S/C4H11OP/c1-3-4-6(2)5/h6H,3-4H2,1-2H3	InChIKey=WZXNKGZETHOXRN-UHFFFAOYSA-N	129.73	Pred	-63.11	Pred	N		4	11	0	0	0	0	0	0	0	0	1	1	0	0	0	-244.358	-243.374	-192.545	-139.617	-85.455	-30.58	24.675	80.085	135.513	190.864	247.151	307.399	367.673	427.529
O=S(C)(C=C)=O	4686	106.139	C3H6O2S	(methylsulfonyl)ethene	12	6	InChI=1S/C3H6O2S/c1-3-6(2,4)5/h3H,1H2,2H3	InChIKey=WUIJTQZXUURFQU-UHFFFAOYSA-N	164.8	Pred	-9.39	Pred	N		3	6	0	0	0	0	0	0	0	0	2	0	1	0	0	-172.791	-172.182	-140.859	-107.896	-74.093	-39.811	-5.258	30.501	71.184	111.743	152.147	192.394	232.471	272.381
O=C(O)CSC	4687	106.139	C3H6O2S	2-(methylthio)acetic acid	12	6	InChI=1S/C3H6O2S/c1-6-2-3(4)5/h2H2,1H3,(H,4,5)	InChIKey=HGTBAIVLETUVCG-UHFFFAOYSA-N	205.13	Pred	25.76	Pred	Y	(Huynh-Ba et al. 2003)	3	6	0	0	0	0	0	0	0	0	2	0	1	0	0	-271.468	-270.892	-241.255	-210.009	-177.936	-145.393	-112.599	-78.594	-39.676	-0.887	37.743	76.214	114.516	152.642
SC(C)C(O)=O	4688	106.139	C3H6O2S	2-mercaptopropanoic acid	12	6	InChI=1S/C3H6O2S/c1-2(6)3(4)5/h2,6H,1H3,(H,4,5)	InChIKey=PMNLUUOXGOOLSP-UHFFFAOYSA-N	205.08	Pred	12	Exp	N		3	6	0	0	0	0	0	0	0	0	2	0	1	0	0	-274.581	-273.984	-243.193	-210.803	-177.584	-143.897	-109.945	-74.792	-34.709	5.238	45.025	84.655	124.121	163.406
SC(C=O)CO	4689	106.139	C3H6O2S	3-hydroxy-2-mercaptopropanal	12	6	InChI=1S/C3H6O2S/c4-1-3(6)2-5/h1,3,5-6H,2H2	InChIKey=KFXMMDJTEXOROR-UHFFFAOYSA-N	208.51	Pred	-8.61	Pred	N		3	6	0	0	0	0	0	0	0	0	2	0	1	0	0	-220.794	-220.219	-190.775	-159.677	-127.717	-95.264	-62.538	-28.598	10.273	49.013	87.603	126.038	164.297	202.391
O=C(O)CCS	4690	106.139	C3H6O2S	3-mercaptopropanoic acid	12	6	InChI=1S/C3H6O2S/c4-3(5)1-2-6/h6H,1-2H2,(H,4,5)	InChIKey=DKIDEFUBRARXTE-UHFFFAOYSA-N	111	Exp	18	Exp	Y	(Kiene et al. 1990, Visscher and Kiene 1994)	3	6	0	0	0	0	0	0	0	0	2	0	1	0	0	-307.405	-306.99	-285.48	-262.293	-238.24	-213.693	-188.871	-162.84	-131.87	-101.036	-70.354	-39.831	-9.475	20.717
SCC(OC)=O	4691	106.139	C3H6O2S	methyl 2-mercaptoacetate	12	6	InChI=1S/C3H6O2S/c1-5-3(4)2-6/h6H,2H2,1H3	InChIKey=MKIJJIMOAABWGF-UHFFFAOYSA-N	148	Exp	-52.4	Pred	Y	(The Good Scents Company , Obando-Ulloa et al. 2008)	3	6	0	0	0	0	0	0	0	0	2	0	1	0	0	-242.881	-242.271	-210.96	-177.973	-144.109	-109.749	-75.103	-39.242	1.553	42.224	82.741	123.099	163.285	203.306
O=S1(CCC1)=O	4692	106.139	C3H6O2S	thietane 1,1-dioxide	12	6	InChI=1S/C3H6O2S/c4-6(5)2-1-3-6/h1-3H2	InChIKey=FCFMKFHUNDYKEG-UHFFFAOYSA-N	176.14	Pred	5.89	Pred	N		3	6	0	0	0	0	0	0	0	0	2	0	1	0	0	-198.204	-197.531	-162.839	-126.221	-88.591	-50.392	-11.867	27.909	72.633	117.247	161.72	206.04	250.205	294.209
O=S=NN(C)C	4693	106.143	C2H6N2OS	(2,2-dimethylhydrazineylidene)-lambda4-sulfanone	12	6	InChI=1S/C2H6N2OS/c1-4(2)3-6-5/h1-2H3	InChIKey=UFBUHFJBKZYCAI-UHFFFAOYSA-N	180.16	Pred	-10.24	Pred	N		2	6	0	0	0	0	0	0	0	2	1	0	1	0	0	190.144	190.887	229.018	268.964	309.843	351.227	392.863	435.68	483.379	530.906	578.23	625.346	672.253	718.941
S=C(N)NCO	4694	106.143	C2H6N2OS	1-(hydroxymethyl)thiourea	12	6	InChI=1S/C2H6N2OS/c3-2(6)4-1-5/h5H,1H2,(H3,3,4,6)	InChIKey=CALBDOUFMLLGQH-UHFFFAOYSA-N	285.62	Pred	75.28	Pred	N		2	6	0	0	0	0	0	0	0	2	1	0	1	0	0	-33.821	-33.081	4.722	44.255	84.673	125.563	166.697	209.007	256.207	303.231	350.062	396.688	443.102	489.313
O=C(S)N(N)C	4695	106.143	C2H6N2OS	1-methylhydrazine-1-carbothioic S-acid	12	6	InChI=1S/C2H6N2OS/c1-4(3)2(5)6/h3H2,1H3,(H,5,6)	InChIKey=JOBJHCXWFKOBAS-UHFFFAOYSA-N	223.4	Pred	35.6	Pred	N		2	6	0	0	0	0	0	0	0	2	1	0	1	0	0	22.345	23.087	61.153	101.041	141.88	183.24	224.876	267.706	315.439	363.013	410.393	457.575	504.548	551.319
SCC(NN)=O	4696	106.143	C2H6N2OS	2-mercaptoacetohydrazide	12	6	InChI=1S/C2H6N2OS/c3-4-2(5)1-6/h6H,1,3H2,(H,4,5)	InChIKey=VLERMNIUDRUNQO-UHFFFAOYSA-N	283.6	Pred	82.09	Pred	N		2	6	0	0	0	0	0	0	0	2	1	0	1	0	0	11.122	11.856	49.538	88.984	129.342	170.197	211.311	253.616	300.811	347.839	394.67	441.307	487.729	533.95
O=NNCCS	4697	106.143	C2H6N2OS	N-(2-mercaptoethyl)nitrous amide	12	6	InChI=1S/C2H6N2OS/c5-4-3-1-2-6/h6H,1-2H2,(H,3,5)	InChIKey=UCDUJIBOBSIFAA-UHFFFAOYSA-N	136.04	Pred	2.7	Pred	N		2	6	0	0	0	0	0	0	0	2	1	0	1	0	0	130.733	131.491	170.173	210.696	252.153	294.116	336.337	379.744	428.039	476.157	524.078	571.792	619.292	666.583
CSNC(=N)O	4698	106.143	C2H6N2OS	N-(methylthio)carbamimidic acid	12	6	InChI=1S/C2H6N2OS/c1-6-4-2(3)5/h1H3,(H3,3,4,5)	InChIKey=BRHMVXPORIZQNX-UHFFFAOYSA-N	247.11	Pred	43.21	Pred	N		2	6	0	0	0	0	0	0	0	2	1	0	1	0	0	21.882	22.585	58.664	96.311	134.714	173.504	212.466	252.554	297.494	342.229	386.744	431.039	475.112	518.957
S=C(OC)NN	4699	106.143	C2H6N2OS	O-methyl hydrazinecarbothioate	12	6	InChI=1S/C2H6N2OS/c1-5-2(6)4-3/h3H2,1H3,(H,4,6)	InChIKey=LNWHCOPMPXKPNZ-UHFFFAOYSA-N	184.47	Pred	14.54	Pred	N		2	6	0	0	0	0	0	0	0	2	1	0	1	0	0	91.418	92.161	130.044	169.719	210.338	251.469	292.877	335.482	382.983	430.331	477.486	524.445	571.205	617.747
O=NSCCN	4700	106.143	C2H6N2OS	S-(2-aminoethyl) nitrothioite	12	6	InChI=1S/C2H6N2OS/c3-1-2-6-4-5/h1-3H2	InChIKey=VNEAYYCHMUGPDK-UHFFFAOYSA-N	140.14	Pred	18.17	Pred	N		2	6	0	0	0	0	0	0	0	2	1	0	1	0	0	179.946	180.669	217.658	256.441	296.151	336.374	376.853	418.529	465.102	511.507	557.723	603.742	649.553	695.162
F[Si]1(CC=C1)F	4701	106.147	C3H4F2Si	1,1-difluoro-1,2-dihydrosilete	10	6	InChI=1S/C3H4F2Si/c4-6(5)2-1-3-6/h1-2H,3H2	InChIKey=PXMFQTGBWHVIOK-UHFFFAOYSA-N	-2.75	Pred	-75.94	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	0	0	1	-647.604	-647.256	-629.196	-610.444	-591.288	-571.888	-552.359	-532.763	-513.137	-493.513	-473.921	-454.355	-434.823	-415.332
F[Si](C)(C#C)F	4702	106.147	C3H4F2Si	ethynyldifluoro(methyl)silane	10	6	InChI=1S/C3H4F2Si/c1-3-6(2,4)5/h1H,2H3	InChIKey=HWGQANPATOVLNJ-UHFFFAOYSA-N	6.67	Pred	-101.67	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	0	0	1	-633.09	-632.784	-617.14	-601.092	-584.805	-568.376	-551.875	-535.346	-518.811	-502.3	-485.818	-469.379	-452.982	-436.624
S=C(NN)NN	4703	106.147	CH6N4S	hydrazinecarbothiohydrazide	12	6	InChI=1S/CH6N4S/c2-4-1(6)5-3/h2-3H2,(H2,4,5,6)	InChIKey=LJTFFORYSFGNCT-UHFFFAOYSA-N	282.12	Pred	170	Exp	N		1	6	0	0	0	0	0	0	0	4	0	0	1	0	0	393.263	394.158	439.838	487.408	535.952	585.004	634.297	684.748	740.06	795.162	850.032	904.66	959.029	1013.16
O\1SS/C=C/1	4704	106.157	C2H2OS2	1,2,3-oxadithiole	7	5	InChI=1S/C2H2OS2/c1-2-4-5-3-1/h1-2H	InChIKey=JBPWRHDFVVEDTJ-UHFFFAOYSA-N	155.05	Pred	6.69	Pred	N		2	2	0	0	0	0	0	0	0	0	1	0	2	0	0	18.537	18.575	21	25.354	30.676	36.609	42.967	51.802	70.631	89.419	108.145	126.822	145.451	164.03
O=C1SSC1	4705	106.157	C2H2OS2	1,2-dithietan-3-one	7	5	InChI=1S/C2H2OS2/c3-2-1-4-5-2/h1H2	InChIKey=JPRNFSLGCXMKTG-UHFFFAOYSA-N	183.27	Pred	15.24	Pred	N		2	2	0	0	0	0	0	0	0	0	1	0	2	0	0	-41.31	-41.274	-38.99	-34.799	-29.649	-23.895	-17.722	-9.074	9.569	28.164	46.705	65.198	83.629	102.018
CSC(F)(C=C)	4706	106.158	C4H7FS	(1-fluoroallyl)(methyl)sulfane	13	6	InChI=1S/C4H7FS/c1-3-4(5)6-2/h3-4H,1H2,2H3	InChIKey=SJPAEYHTBFLITO-UHFFFAOYSA-N	78.68	Pred	-93.9	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-79.876	-79.385	-53.805	-26.364	2.102	31.197	60.663	91.434	127.195	162.885	198.459	233.907	269.221	304.395
CSC(F)(C1)(C1)	4707	106.158	C4H7FS	(1-fluorocyclopropyl)(methyl)sulfane	13	6	InChI=1S/C4H7FS/c1-6-4(5)2-3-4/h2-3H2,1H3	InChIKey=IVIQIGQLDMXUNJ-UHFFFAOYSA-N	86.58	Pred	-62.3	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-61.406	-60.885	-33.752	-4.699	25.394	56.113	87.203	119.584	156.956	194.246	231.42	268.464	305.368	342.128
SCC(F)(C1)(C1)	4708	106.158	C4H7FS	(1-fluorocyclopropyl)methanethiol	13	6	InChI=1S/C4H7FS/c5-4(3-6)1-2-4/h6H,1-3H2	InChIKey=IDPAEKRQVMGNDF-UHFFFAOYSA-N	101.13	Pred	-57.02	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-70.009	-69.473	-41.626	-11.813	19.081	50.613	82.523	115.74	153.946	192.075	230.087	267.972	305.718	343.315
C(F)(C)SC=C	4709	106.158	C4H7FS	(1-fluoroethyl)(vinyl)sulfane	13	6	InChI=1S/C4H7FS/c1-3-6-4(2)5/h3-4H,1H2,2H3	InChIKey=HRROJPWCFNTOGH-UHFFFAOYSA-N	78.68	Pred	-93.9	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-92.435	-91.931	-65.901	-37.993	-9.044	20.534	50.495	81.766	118.029	154.228	190.311	226.273	262.104	297.784
CSC(F)=C(C)	4710	106.158	C4H7FS	(1-fluoroprop-1-en-1-yl)(methyl)sulfane	13	6	InChI=1S/C4H7FS/c1-3-4(5)6-2/h3H,1-2H3	InChIKey=LQZXQSNEJNZYST-UHFFFAOYSA-N	96.14	Pred	-89.95	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-114.412	-113.925	-88.548	-61.331	-33.087	-4.22	25.019	55.567	91.111	126.579	161.933	197.17	232.269	267.229
CSC(C)=C(F)	4711	106.158	C4H7FS	(1-fluoroprop-1-en-2-yl)(methyl)sulfane	13	6	InChI=1S/C4H7FS/c1-4(3-5)6-2/h3H,1-2H3	InChIKey=VTFXTPAPKBJMAM-UHFFFAOYSA-N	96.14	Pred	-89.95	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-109.893	-109.406	-83.999	-56.766	-28.524	0.338	29.57	60.101	95.622	131.066	166.396	201.605	236.678	271.6
CSC(C(F)=C)	4712	106.158	C4H7FS	(2-fluoroallyl)(methyl)sulfane	13	6	InChI=1S/C4H7FS/c1-4(5)3-6-2/h1,3H2,2H3	InChIKey=HOLQOJYSGBQAIT-UHFFFAOYSA-N	86.82	Pred	-91.01	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-103.597	-103.114	-77.94	-50.91	-22.855	5.815	34.857	65.192	100.52	135.771	170.903	205.917	240.786	275.513
CSC(C1)(C1F)	4713	106.158	C4H7FS	(2-fluorocyclopropyl)(methyl)sulfane	13	6	InChI=1S/C4H7FS/c1-6-4-2-3(4)5/h3-4H,2H2,1H3	InChIKey=KSEKATDPVGAVPS-UHFFFAOYSA-N	92.38	Pred	-74.67	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-46.651	-46.131	-19.221	9.652	39.595	70.186	101.156	133.426	170.696	207.884	244.966	281.912	318.729	355.395
SCC(C1)(C1F)	4714	106.158	C4H7FS	(2-fluorocyclopropyl)methanethiol	13	6	InChI=1S/C4H7FS/c5-4-1-3(4)2-6/h3-4,6H,1-2H2	InChIKey=SIJTYNJKJVVZMQ-UHFFFAOYSA-N	106.81	Pred	-69.43	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-56.558	-56.02	-28.204	1.633	32.575	64.18	96.186	129.499	167.815	206.063	244.198	282.208	320.076	357.81
C(CF)SC=C	4715	106.158	C4H7FS	(2-fluoroethyl)(vinyl)sulfane	13	6	InChI=1S/C4H7FS/c1-2-6-4-3-5/h2H,1,3-4H2	InChIKey=HMHUHGQSSRCAIW-UHFFFAOYSA-N	93.48	Pred	-82.09	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-72.383	-71.873	-45.342	-16.834	12.789	43.088	73.797	105.837	142.885	179.878	216.765	253.531	290.17	326.675
CSC=C(F)(C)	4716	106.158	C4H7FS	(2-fluoroprop-1-en-1-yl)(methyl)sulfane	13	6	InChI=1S/C4H7FS/c1-4(5)3-6-2/h3H,1-2H3	InChIKey=GIOAWXSICCRRAE-UHFFFAOYSA-N	96.14	Pred	-89.95	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-127.685	-127.203	-102.177	-75.314	-47.427	-18.92	9.959	40.137	75.307	110.405	145.386	180.242	214.968	249.543
CSC(C=CF)	4717	106.158	C4H7FS	(3-fluoroallyl)(methyl)sulfane	13	6	InChI=1S/C4H7FS/c1-6-4-2-3-5/h2-3H,4H2,1H3	InChIKey=QNNRFKRCNSPXJS-UHFFFAOYSA-N	102.7	Pred	-81.05	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-89.472	-88.978	-63.585	-36.301	-7.959	21.015	50.381	81.059	116.73	152.335	187.835	223.204	258.448	293.542
CSC=C(CF)	4718	106.158	C4H7FS	(3-fluoroprop-1-en-1-yl)(methyl)sulfane	13	6	InChI=1S/C4H7FS/c1-6-4-2-3-5/h2,4H,3H2,1H3	InChIKey=HUCFPPRXLOXXED-UHFFFAOYSA-N	102.7	Pred	-81.05	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-89.293	-88.804	-63.325	-35.918	-7.43	21.715	51.256	82.118	117.986	153.785	189.483	225.056	260.497	295.803
CSC(CF)=C	4719	106.158	C4H7FS	(3-fluoroprop-1-en-2-yl)(methyl)sulfane	13	6	InChI=1S/C4H7FS/c1-4(3-5)6-2/h1,3H2,2H3	InChIKey=XYNUXTRVKBMTSS-UHFFFAOYSA-N	86.82	Pred	-91.01	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-82.749	-82.243	-55.967	-27.801	1.418	31.27	61.511	93.055	129.601	166.077	202.441	238.673	274.78	310.742
C(F)SC=C(C)	4720	106.158	C4H7FS	(fluoromethyl)(prop-1-en-1-yl)sulfane	13	6	InChI=1S/C4H7FS/c1-2-3-6-4-5/h2-3H,4H2,1H3	InChIKey=VSJZZPQWCXVSJA-UHFFFAOYSA-N	102.7	Pred	-81.05	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-86.552	-86.053	-60.138	-32.309	-3.408	26.152	56.106	87.38	123.661	159.871	195.977	231.967	267.818	303.537
C(F)SC(C)=C	4721	106.158	C4H7FS	(fluoromethyl)(prop-1-en-2-yl)sulfane	13	6	InChI=1S/C4H7FS/c1-4(2)6-3-5/h1,3H2,2H3	InChIKey=SZFUYZKIEKWAST-UHFFFAOYSA-N	86.82	Pred	-91.01	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-86.212	-85.721	-60.321	-33.045	-4.73	24.22	53.55	84.186	119.821	155.381	190.833	226.163	261.349	296.401
SC(CF)(C1)(C1)	4722	106.158	C4H7FS	1-(fluoromethyl)cyclopropane-1-thiol	13	6	InChI=1S/C4H7FS/c5-3-4(6)1-2-4/h6H,1-3H2	InChIKey=UMNZDWLFCWJDMT-UHFFFAOYSA-N	101.13	Pred	-57.02	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-63.359	-62.833	-35.504	-6.184	24.225	55.298	86.761	119.529	157.293	194.984	232.567	270.021	307.335	344.509
SC(F)(CC=C)	4723	106.158	C4H7FS	1-fluorobut-3-ene-1-thiol	13	6	InChI=1S/C4H7FS/c1-2-3-4(5)6/h2,4,6H,1,3H2	InChIKey=NFGPJFCIXQDBQE-UHFFFAOYSA-N	93.41	Pred	-88.58	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-84.934	-84.392	-56.325	-26.311	4.786	36.539	68.69	102.158	140.633	179.04	217.337	255.516	293.562	331.467
SC(CF)(C=C)	4724	106.158	C4H7FS	1-fluorobut-3-ene-2-thiol	13	6	InChI=1S/C4H7FS/c1-2-4(6)3-5/h2,4,6H,1,3H2	InChIKey=HWEGWXIJZDAYEC-UHFFFAOYSA-N	93.41	Pred	-88.58	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-86.317	-85.813	-59.596	-31.449	-2.216	27.672	57.957	89.554	126.166	162.7	199.128	235.441	271.612	307.649
SC(F)(C1)(CC1)	4725	106.158	C4H7FS	1-fluorocyclobutane-1-thiol	13	6	InChI=1S/C4H7FS/c5-4(6)2-1-3-4/h6H,1-3H2	InChIKey=POJVCFRKIGXTBF-UHFFFAOYSA-N	103.32	Pred	-58.14	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-118.678	-118.123	-89.266	-58.358	-26.318	6.394	39.506	73.937	113.367	152.722	191.973	231.1	270.091	308.937
FC(C)C1CS1	4726	106.158	C4H7FS	2-(1-fluoroethyl)thiirane	13	6	InChI=1S/C4H7FS/c1-3(5)4-2-6-4/h3-4H,2H2,1H3	InChIKey=ZEEZKVUURHDXKF-UHFFFAOYSA-N	82.04	Pred	-61.55	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-77.867	-77.343	-50.047	-20.706	9.773	40.936	72.519	105.431	143.351	181.207	218.962	256.598	294.1	331.466
FCCC1CS1	4727	106.158	C4H7FS	2-(2-fluoroethyl)thiirane	13	6	InChI=1S/C4H7FS/c5-2-1-4-3-6-4/h4H,1-3H2	InChIKey=HZPOPCXQVFRODR-UHFFFAOYSA-N	96.77	Pred	-49.75	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-59.59	-59.064	-31.552	-1.914	28.918	60.475	92.47	125.811	164.172	202.479	240.692	278.788	316.762	354.597
CC1(CF)CS1	4728	106.158	C4H7FS	2-(fluoromethyl)-2-methylthiirane	13	6	InChI=1S/C4H7FS/c1-4(2-5)3-6-4/h2-3H2,1H3	InChIKey=VYUZVUKNLKAVPQ-UHFFFAOYSA-N	83.9	Pred	-41.56	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-69.418	-68.893	-41.573	-12.24	18.213	49.35	80.893	113.76	151.636	189.444	227.153	264.733	302.187	339.505
CC1C(CF)S1	4729	106.158	C4H7FS	2-(fluoromethyl)-3-methylthiirane	13	6	InChI=1S/C4H7FS/c1-3-4(2-5)6-3/h3-4H,2H2,1H3	InChIKey=SHRBLGSDWCGZMW-UHFFFAOYSA-N	89.73	Pred	-53.92	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-66.776	-66.253	-39.024	-9.729	20.727	51.891	83.482	116.409	154.356	192.247	230.04	267.713	305.256	342.67
FCC1SCC1	4730	106.158	C4H7FS	2-(fluoromethyl)thietane	13	6	InChI=1S/C4H7FS/c5-3-4-1-2-6-4/h4H,1-3H2	InChIKey=OPSOESOVIRIQTF-UHFFFAOYSA-N	98.97	Pred	-50.87	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-104.181	-103.632	-75.06	-44.293	-12.293	20.456	53.653	88.204	127.784	167.314	206.75	246.074	285.272	324.337
FC1(CC)CS1	4731	106.158	C4H7FS	2-ethyl-2-fluorothiirane	13	6	InChI=1S/C4H7FS/c1-2-4(5)3-6-4/h2-3H2,1H3	InChIKey=PAGSVBGBTZWKNF-UHFFFAOYSA-N	83.9	Pred	-41.56	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-84.137	-83.613	-56.334	-27.044	3.364	34.45	65.943	98.764	136.586	174.346	212.009	249.547	286.951	324.217
FC1C(CC)S1	4732	106.158	C4H7FS	2-ethyl-3-fluorothiirane	13	6	InChI=1S/C4H7FS/c1-2-3-4(5)6-3/h3-4H,2H2,1H3	InChIKey=HERVDHVIYMVJTP-UHFFFAOYSA-N	89.73	Pred	-53.92	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-65.708	-65.184	-37.872	-8.508	22.009	53.222	84.861	117.837	155.83	193.765	231.598	269.315	306.908	344.362
SC(C)(C1)(C1F)	4733	106.158	C4H7FS	2-fluoro-1-methylcyclopropane-1-thiol	13	6	InChI=1S/C4H7FS/c1-4(6)2-3(4)5/h3,6H,2H2,1H3	InChIKey=VGYDTBYYHLZISD-UHFFFAOYSA-N	94.14	Pred	-61.18	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-68.301	-67.773	-40.387	-11.095	19.241	50.201	81.534	114.163	151.78	189.311	226.733	264.018	301.167	338.169
CC1C(F)(C)S1	4734	106.158	C4H7FS	2-fluoro-2,3-dimethylthiirane	13	6	InChI=1S/C4H7FS/c1-3-4(2,5)6-3/h3H,1-2H3	InChIKey=BDUCGAARMXOBGL-UHFFFAOYSA-N	76.72	Pred	-45.77	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-97.216	-96.692	-69.529	-40.42	-10.23	20.616	51.859	84.419	121.979	159.471	196.855	234.114	271.246	308.229
FC1(C)SCC1	4735	106.158	C4H7FS	2-fluoro-2-methylthietane	13	6	InChI=1S/C4H7FS/c1-4(5)2-3-6-4/h2-3H2,1H3	InChIKey=GMIXAWGKQQCRHR-UHFFFAOYSA-N	86.15	Pred	-42.66	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-141.542	-140.99	-112.426	-81.806	-50.036	-17.58	15.288	49.48	88.689	127.824	166.865	205.781	244.562	283.211
FC1SCC1C	4736	106.158	C4H7FS	2-fluoro-3-methylthietane	13	6	InChI=1S/C4H7FS/c1-3-2-6-4(3)5/h3-4H,2H2,1H3	InChIKey=WISMITPZOXDLCL-UHFFFAOYSA-N	91.96	Pred	-55.03	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-116.032	-115.481	-86.924	-56.252	-24.412	8.14	41.118	75.438	114.771	154.044	193.214	232.267	271.198	309.983
FC1CC(C)S1	4737	106.158	C4H7FS	2-fluoro-4-methylthietane	13	6	InChI=1S/C4H7FS/c1-3-2-4(5)6-3/h3-4H,2H2,1H3	InChIKey=PQXWITNELAZOQR-UHFFFAOYSA-N	91.96	Pred	-55.03	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-122.059	-121.511	-93.054	-62.479	-30.718	1.762	34.672	68.927	108.2	147.416	186.535	225.542	264.418	303.162
SC(C(F)C=C)	4738	106.158	C4H7FS	2-fluorobut-3-ene-1-thiol	13	6	InChI=1S/C4H7FS/c1-2-4(5)3-6/h2,4,6H,1,3H2	InChIKey=LZDXCCISGDENME-UHFFFAOYSA-N	93.41	Pred	-88.58	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-84.781	-84.273	-57.882	-29.563	-0.187	29.838	60.255	91.979	128.698	165.354	201.897	238.313	274.594	310.735
SC(F)(C)(C=C)	4739	106.158	C4H7FS	2-fluorobut-3-ene-2-thiol	13	6	InChI=1S/C4H7FS/c1-3-4(2,5)6/h3,6H,1H2,2H3	InChIKey=PWCHTTPVCKOONP-UHFFFAOYSA-N	83.71	Pred	-82.7	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-116.196	-115.682	-89.147	-60.819	-31.499	-1.587	28.686	60.246	96.783	133.242	169.589	205.799	241.869	277.8
SC(C1)(C(F)C1)	4740	106.158	C4H7FS	2-fluorocyclobutane-1-thiol	13	6	InChI=1S/C4H7FS/c5-3-1-2-4(3)6/h3-4,6H,1-2H2	InChIKey=IVALNYLBYUVKHG-UHFFFAOYSA-N	108.98	Pred	-70.56	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-97.736	-97.181	-68.419	-37.558	-5.537	27.177	60.31	94.764	134.228	173.623	212.915	252.082	291.118	330.012
C(C1)SC(F)(C1)	4741	106.158	C4H7FS	2-fluorotetrahydrothiophene	13	6	InChI=1S/C4H7FS/c5-4-2-1-3-6-4/h4H,1-3H2	InChIKey=UKRANWFKOJSLIE-UHFFFAOYSA-N	101.18	Pred	-51.98	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-151.036	-150.492	-122.113	-91.509	-59.656	-27.043	6.027	40.46	79.927	119.342	158.672	197.887	236.977	275.936
FCC1CSC1	4742	106.158	C4H7FS	3-(fluoromethyl)thietane	13	6	InChI=1S/C4H7FS/c5-1-4-2-6-3-4/h4H,1-3H2	InChIKey=QLWVISOLBXJSEJ-UHFFFAOYSA-N	98.97	Pred	-50.87	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-94.476	-93.925	-65.073	-34.028	-1.754	31.263	64.726	99.545	139.388	179.177	218.874	258.452	297.906	337.222
FC1C(C)(C)S1	4743	106.158	C4H7FS	3-fluoro-2,2-dimethylthiirane	13	6	InChI=1S/C4H7FS/c1-4(2)3(5)6-4/h3H,1-2H3	InChIKey=JQOYKOGSFADJQT-UHFFFAOYSA-N	76.72	Pred	-45.77	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-80.456	-79.922	-52.266	-22.672	8.013	39.342	71.074	104.117	142.162	180.138	218.009	255.754	293.362	330.835
CC1SCC1F	4744	106.158	C4H7FS	3-fluoro-2-methylthietane	13	6	InChI=1S/C4H7FS/c1-3-4(5)2-6-3/h3-4H,2H2,1H3	InChIKey=BJUSJIROVCWNNM-UHFFFAOYSA-N	91.96	Pred	-55.03	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-124.736	-124.191	-95.905	-65.514	-33.957	-1.69	31	65.024	104.066	143.046	181.924	220.684	259.316	297.808
FC1(C)CSC1	4745	106.158	C4H7FS	3-fluoro-3-methylthietane	13	6	InChI=1S/C4H7FS/c1-4(5)2-6-3-4/h2-3H2,1H3	InChIKey=VLRXPFFOKWJCPP-UHFFFAOYSA-N	86.15	Pred	-42.66	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-138.223	-137.673	-109.063	-78.398	-46.598	-14.122	18.757	52.958	92.159	131.294	170.319	209.223	247.989	286.614
SC(CC(F)=C)	4746	106.158	C4H7FS	3-fluorobut-3-ene-1-thiol	13	6	InChI=1S/C4H7FS/c1-4(5)2-3-6/h6H,1-3H2	InChIKey=CWPVDOTVQGXQFA-UHFFFAOYSA-N	101.36	Pred	-85.73	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-110.113	-109.603	-83.117	-54.707	-25.231	4.891	35.403	67.223	104.044	140.795	177.434	213.952	250.336	286.581
SC(C)(C(F)=C)	4747	106.158	C4H7FS	3-fluorobut-3-ene-2-thiol	13	6	InChI=1S/C4H7FS/c1-3(5)4(2)6/h4,6H,1H2,2H3	InChIKey=GSJYFNNEYCPIPI-UHFFFAOYSA-N	86.75	Pred	-97.5	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-123.924	-123.422	-97.432	-69.595	-40.739	-11.265	18.577	49.715	85.84	121.893	157.83	193.644	229.311	264.841
SC(C1)(CC1F)	4748	106.158	C4H7FS	3-fluorocyclobutane-1-thiol	13	6	InChI=1S/C4H7FS/c5-3-1-4(6)2-3/h3-4,6H,1-2H2	InChIKey=UZNCXEZARHZUCH-UHFFFAOYSA-N	108.98	Pred	-70.56	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-107.123	-106.574	-77.936	-47.195	-15.292	17.306	50.317	84.653	123.999	163.279	202.447	241.495	280.413	319.188
C(C1)SC(C1F)	4749	106.158	C4H7FS	3-fluorotetrahydrothiophene	13	6	InChI=1S/C4H7FS/c5-4-1-2-6-3-4/h4H,1-3H2	InChIKey=TUYIAYYVEMAPRT-UHFFFAOYSA-N	101.18	Pred	-51.98	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-158.122	-157.565	-128.37	-96.944	-64.278	-30.852	3.018	38.251	78.51	118.72	158.835	198.842	238.715	278.463
SC(CC=CF)	4750	106.158	C4H7FS	4-fluorobut-3-ene-1-thiol	13	6	InChI=1S/C4H7FS/c5-3-1-2-4-6/h1,3,6H,2,4H2	InChIKey=QUALDFQCNFLGJQ-UHFFFAOYSA-N	116.89	Pred	-75.88	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-94.609	-94.099	-67.789	-39.505	-10.115	19.949	50.423	82.222	119.03	155.776	192.416	228.942	265.335	301.597
SC(C)(C=CF)	4751	106.158	C4H7FS	4-fluorobut-3-ene-2-thiol	13	6	InChI=1S/C4H7FS/c1-4(6)2-3-5/h2-4,6H,1H3	InChIKey=RTWUGURIHMDHRW-UHFFFAOYSA-N	102.63	Pred	-87.54	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-106.866	-106.365	-80.243	-52.241	-23.189	6.506	36.589	67.979	104.375	140.694	176.908	212.996	248.958	284.775
C(F)SC(C=C)	4752	106.158	C4H7FS	allyl(fluoromethyl)sulfane	13	6	InChI=1S/C4H7FS/c1-2-3-6-4-5/h2H,1,3-4H2	InChIKey=YVHZFDGAGJLTJD-UHFFFAOYSA-N	93.48	Pred	-82.09	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-63.197	-62.702	-37.004	-9.357	19.378	48.776	78.574	109.685	145.808	181.867	217.818	253.648	289.349	324.909
C(F)SC(C1)(C1)	4753	106.158	C4H7FS	cyclopropyl(fluoromethyl)sulfane	13	6	InChI=1S/C4H7FS/c5-3-6-4-1-2-4/h4H,1-3H2	InChIKey=FMYHGJVEYVPRJL-UHFFFAOYSA-N	99.39	Pred	-70.51	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-36.629	-36.113	-9.212	19.725	49.785	80.514	111.651	144.108	181.571	218.965	256.248	293.41	330.447	367.335
SC(F)C(C1)(C1)	4754	106.158	C4H7FS	cyclopropylfluoromethanethiol	13	6	InChI=1S/C4H7FS/c5-4(6)3-1-2-3/h3-4,6H,1-2H2	InChIKey=KUHWHNHFURLIBG-UHFFFAOYSA-N	99.32	Pred	-77	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-62.327	-61.804	-34.543	-5.267	25.119	56.166	87.609	120.367	158.124	195.808	233.384	270.831	308.149	345.32
C(C)SC(F)=C	4755	106.158	C4H7FS	ethyl(1-fluorovinyl)sulfane	13	6	InChI=1S/C4H7FS/c1-3-6-4(2)5/h2-3H2,1H3	InChIKey=HWBFKGKEUXEXDI-UHFFFAOYSA-N	86.82	Pred	-91.01	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-102.394	-101.893	-75.867	-47.943	-18.966	10.652	40.664	71.984	108.305	144.557	180.707	216.735	252.63	288.389
C(C)SC=C(F)	4756	106.158	C4H7FS	ethyl(2-fluorovinyl)sulfane	13	6	InChI=1S/C4H7FS/c1-2-6-4-3-5/h3-4H,2H2,1H3	InChIKey=SZJWXBJJAXOCHF-UHFFFAOYSA-N	102.7	Pred	-81.05	Pred	N		4	7	0	0	0	0	1	0	0	0	0	0	1	0	0	-95.963	-95.473	-69.998	-42.609	-14.145	14.975	44.493	75.335	111.181	146.96	182.637	218.195	253.62	288.91
C1=NNSS1	4757	106.161	CH2N2S2	3H-1,2,3,4-dithiadiazole	7	5	InChI=1S/CH2N2S2/c1-2-3-5-4-1/h1,3H	InChIKey=WSYXFYIAMXEAJT-UHFFFAOYSA-N	250.11	Pred	68.09	Pred	N		1	2	0	0	0	0	0	0	0	2	0	0	2	0	0	229.297	229.463	238.407	249.356	261.276	273.772	286.641	301.923	327.143	352.256	377.254	402.149	426.934	451.624
FC[Si]1(O)CC1	4758	106.171	C3H7FOSi	1-(fluoromethyl)siliran-1-ol	13	6	InChI=1S/C3H7FOSi/c4-3-6(5)1-2-6/h5H,1-3H2	InChIKey=OCJZVUOVZBLSIZ-UHFFFAOYSA-N	89.37	Pred	-17.55	Pred	N		3	7	0	0	0	0	1	0	0	0	1	0	0	0	1	-447.12	-446.443	-411.849	-376.226	-340.027	-303.532	-266.901	-230.25	-193.644	-157.123	-120.723	-84.454	-48.323	-12.334
F[Si]1(OC)CC1	4759	106.171	C3H7FOSi	1-fluoro-1-methoxysilirane	13	6	InChI=1S/C3H7FOSi/c1-5-6(4)2-3-6/h2-3H2,1H3	InChIKey=HQEGSUCWVAGYMQ-UHFFFAOYSA-N	16.85	Pred	-58.02	Pred	N		3	7	0	0	0	0	1	0	0	0	1	0	0	0	1	-565.898	-565.215	-530.161	-493.975	-457.146	-419.964	-382.612	-345.203	-307.817	-270.504	-233.302	-196.213	-159.255	-122.431
F[Si]1(O)CCC1	4760	106.171	C3H7FOSi	1-fluorosiletan-1-ol	13	6	InChI=1S/C3H7FOSi/c4-6(5)2-1-3-6/h5H,1-3H2	InChIKey=FOELFPIZMWWFKQ-UHFFFAOYSA-N	91.61	Pred	-18.66	Pred	N		3	7	0	0	0	0	1	0	0	0	1	0	0	0	1	-619.492	-618.781	-582.477	-545.017	-506.914	-468.469	-429.87	-391.226	-352.616	-314.075	-275.656	-237.352	-199.183	-161.15
C[Si]1(O)CC1F	4761	106.171	C3H7FOSi	2-fluoro-1-methylsiliran-1-ol	13	6	InChI=1S/C3H7FOSi/c1-6(5)2-3(6)4/h3,5H,2H2,1H3	InChIKey=UTPUDVZJXXUXFJ-UHFFFAOYSA-N	82.25	Pred	-21.75	Pred	N		3	7	0	0	0	0	1	0	0	0	1	0	0	0	1	-451.711	-451.036	-416.43	-380.86	-344.773	-308.413	-271.944	-235.464	-199.035	-162.707	-126.503	-90.432	-54.498	-18.709
F[Si](C=C)(O)C	4762	106.171	C3H7FOSi	fluoro(methyl)(vinyl)silanol	13	6	InChI=1S/C3H7FOSi/c1-3-6(2,4)5/h3,5H,1H2,2H3	InChIKey=NUNYSAGXJJNAQH-UHFFFAOYSA-N	92.78	Pred	-70.78	Pred	N		3	7	0	0	0	0	1	0	0	0	1	0	0	0	1	-624.879	-624.223	-590.823	-556.559	-521.825	-486.841	-451.758	-416.67	-381.64	-346.706	-311.894	-277.215	-242.67	-208.272
COCCSC	4763	106.183	C4H10OS	(2-methoxyethyl)(methyl)sulfane	16	6	InChI=1S/C4H10OS/c1-5-3-4-6-2/h3-4H2,1-2H3	InChIKey=FIUYYKGOPZCCRI-UHFFFAOYSA-N	117.66	Pred	-63.32	Pred	N		4	10	0	0	0	0	0	0	0	0	1	0	1	0	0	-89.952	-89.156	-47.839	-4.084	41.025	86.928	133.271	180.918	233.527	285.999	338.287	390.36	442.222	493.841
O=S(CC)CC	4764	106.183	C4H10OS	(ethylsulfinyl)ethane	16	6	InChI=1S/C4H10OS/c1-3-6(5)4-2/h3-4H2,1-2H3	InChIKey=CCAFPWNGIUBUSD-UHFFFAOYSA-N	172.67	Pred	14	Exp	Y	(El-Sayed 2014)	4	10	0	0	0	0	0	0	0	0	1	0	1	0	0	-77.619	-76.761	-32.519	14.136	62.132	110.903	160.114	210.628	266.097	321.424	376.57	431.505	486.221	540.7
OC(C)CSC	4765	106.183	C4H10OS	1-(methylthio)propan-2-ol	16	6	InChI=1S/C4H10OS/c1-4(5)3-6-2/h4-5H,3H2,1-2H3	InChIKey=VHMYGROEIUZTQW-UHFFFAOYSA-N	157.79	Pred	-39.81	Pred	N		4	10	0	0	0	0	0	0	0	0	1	0	1	0	0	-138.877	-138.073	-96.576	-52.759	-7.672	38.147	84.373	131.879	184.32	236.62	288.718	340.604	392.259	443.675
SC(C)COC	4766	106.183	C4H10OS	1-methoxypropane-2-thiol	16	6	InChI=1S/C4H10OS/c1-4(6)3-5-2/h4,6H,3H2,1-2H3	InChIKey=YZTWNEPIIVEOLN-UHFFFAOYSA-N	117.59	Pred	-69.81	Pred	N		4	10	0	0	0	0	0	0	0	0	1	0	1	0	0	-100.982	-100.144	-56.877	-11.186	35.847	83.666	131.924	181.488	236.009	290.386	344.583	398.567	452.324	505.85
OCCSCC	4767	106.183	C4H10OS	2-(ethylthio)ethan-1-ol	16	6	InChI=1S/C4H10OS/c1-2-6-4-3-5/h5H,2-4H2,1H3	InChIKey=LNRIEBFNWGMXKP-UHFFFAOYSA-N	184.5	Exp	-100	Exp	N		4	10	0	0	0	0	0	0	0	0	1	0	1	0	0	-124.703	-123.874	-81.016	-35.74	10.874	58.28	106.118	155.266	209.372	263.339	317.13	370.709	424.066	477.187
SCCOCC	4768	106.183	C4H10OS	2-ethoxyethane-1-thiol	16	6	InChI=1S/C4H10OS/c1-2-5-3-4-6/h6H,2-4H2,1H3	InChIKey=ZKHZEAOYIJBZBM-UHFFFAOYSA-N	131.51	Pred	-58.25	Pred	N		4	10	0	0	0	0	0	0	0	0	1	0	1	0	0	-102.108	-101.248	-57.08	-10.395	37.687	86.597	135.963	186.656	242.31	297.838	353.19	408.333	463.25	517.941
OCCCSC	4769	106.183	C4H10OS	3-(methylthio)propan-1-ol	16	6	InChI=1S/C4H10OS/c1-6-4-2-3-5/h5H,2-4H2,1H3	InChIKey=CZUGFKJYCPYHHV-UHFFFAOYSA-N	177.54	Pred	-26.55	Pred	Y	(Gross et al. 1989, Schulz and Dickschat 2007, DNP 2017)	4	10	0	0	0	0	0	0	0	0	1	0	1	0	0	-125.532	-124.725	-82.929	-38.736	6.776	53.055	99.762	147.772	200.724	253.544	306.174	358.586	410.776	462.732
SCC(C)CO	4770	106.183	C4H10OS	3-mercapto-2-methylpropan-1-ol	16	6	InChI=1S/C4H10OS/c1-4(2-5)3-6/h4-6H,2-3H2,1H3	InChIKey=FCIVYWQHILCTLI-UHFFFAOYSA-N	177.48	Pred	-33.03	Pred	Y	(Swiegers and Pretorius 2005)	4	10	0	0	0	0	0	0	0	0	1	0	1	0	0	-134.024	-133.15	-88.255	-40.959	7.666	57.066	106.891	158.021	214.1	270.044	325.794	381.337	436.652	491.739
SC(C)CCO	4771	106.183	C4H10OS	3-mercaptobutan-1-ol	16	6	InChI=1S/C4H10OS/c1-4(6)2-3-5/h4-6H,2-3H2,1H3	InChIKey=PHRRYVOQWOVNLF-UHFFFAOYSA-N	177.48	Pred	-33.03	Pred	N		4	10	0	0	0	0	0	0	0	0	1	0	1	0	0	-144.108	-143.241	-98.687	-51.734	-3.457	45.592	95.076	145.856	201.591	257.189	312.603	367.805	422.783	477.526
SC(C)C(C)O	4772	106.183	C4H10OS	3-mercaptobutan-2-ol	16	6	InChI=1S/C4H10OS/c1-3(5)4(2)6/h3-6H,1-2H3	InChIKey=MJQWABQELVFQJL-UHFFFAOYSA-N	157.73	Pred	-46.3	Pred	N		4	10	0	0	0	0	0	0	0	0	1	0	1	0	0	-156.069	-155.193	-110.136	-62.745	-14.077	35.326	85.14	136.235	192.279	248.172	303.868	359.354	414.603	469.62
SCCCOC	4773	106.183	C4H10OS	3-methoxypropane-1-thiol	16	6	InChI=1S/C4H10OS/c1-5-3-2-4-6/h6H,2-4H2,1H3	InChIKey=SUBKXISIZSZEQQ-UHFFFAOYSA-N	131.51	Pred	-58.25	Pred	N		4	10	0	0	0	0	0	0	0	0	1	0	1	0	0	-93.125	-92.27	-48.247	-1.714	46.221	94.976	144.198	194.74	250.252	305.635	360.839	415.834	470.618	525.162
SCCCCO	4774	106.183	C4H10OS	4-mercaptobutan-1-ol	16	6	InChI=1S/C4H10OS/c5-3-1-2-4-6/h5-6H,1-4H2	InChIKey=NEJMTSWXTZREOC-UHFFFAOYSA-N	189.92	Pred	-21.9	Pred	N		4	10	0	0	0	0	0	0	0	0	1	0	1	0	0	-137.444	-136.582	-92.149	-45.235	3.054	52.152	101.703	152.567	208.4	264.099	319.617	374.931	430.025	484.89
CSCCNN	4775	106.187	C3H10N2S	(2-(methylthio)ethyl)hydrazine	16	6	InChI=1S/C3H10N2S/c1-6-3-2-5-4/h5H,2-4H2,1H3	InChIKey=YZPOSOXLGVKHCZ-UHFFFAOYSA-N	172.84	Pred	4	Pred	N		3	10	0	0	0	0	0	0	0	2	0	0	1	0	0	183.178	184.145	234.003	286.431	340.274	394.924	450.005	506.37	567.665	628.788	689.69	750.338	810.731	870.847
C(C(CN)S)N	4776	106.187	C3H10N2S	1,3-diaminopropane-2-thiol	16	6	InChI=1S/C3H10N2S/c4-1-3(6)2-5/h3,6H,1-2,4-5H2	InChIKey=RMUGAJWISYBOON-UHFFFAOYSA-N	189.01	Pred	17.55	Pred	N		3	10	0	0	0	0	0	0	0	2	0	0	1	0	0	128.519	129.558	182.821	238.627	295.823	353.806	412.209	471.884	536.476	600.903	665.092	729.034	792.712	856.116
CN(N)CCS	4777	106.187	C3H10N2S	2-(1-methylhydrazineyl)ethane-1-thiol	16	6	InChI=1S/C3H10N2S/c1-5(4)2-3-6/h6H,2-4H2,1H3	InChIKey=RQFQHEITBPYSKQ-UHFFFAOYSA-N	166.52	Pred	-6.92	Pred	N		3	10	0	0	0	0	0	0	0	2	0	0	1	0	0	187.187	188.185	239.587	293.535	348.871	404.998	461.535	519.345	582.062	644.606	706.916	768.966	830.748	892.258
SCC(N)CN	4778	106.187	C3H10N2S	2,3-diaminopropane-1-thiol	16	6	InChI=1S/C3H10N2S/c4-1-3(5)2-6/h3,6H,1-2,4-5H2	InChIKey=KFCAJDUOSGKVSB-UHFFFAOYSA-N	189.01	Pred	17.55	Pred	N		3	10	0	0	0	0	0	0	0	2	0	0	1	0	0	129.166	130.196	183.112	238.531	295.317	352.874	410.838	470.067	534.208	598.167	661.9	725.382	788.589	851.532
CC(CS)NN	4779	106.187	C3H10N2S	2-hydrazineylpropane-1-thiol	16	6	InChI=1S/C3H10N2S/c1-3(2-6)5-4/h3,5-6H,2,4H2,1H3	InChIKey=AXCHRGRIFJMMPF-UHFFFAOYSA-N	172.78	Pred	-2.49	Pred	N		3	10	0	0	0	0	0	0	0	2	0	0	1	0	0	171.126	172.144	224.586	279.578	335.964	393.149	450.752	509.63	573.431	637.059	700.458	763.603	826.482	889.091
SC(N)NCC	4780	106.187	C3H10N2S	amino(ethylamino)methanethiol	16	6	InChI=1S/C3H10N2S/c1-2-5-3(4)6/h3,5-6H,2,4H2,1H3	InChIKey=KWPAOYVGLVSERZ-UHFFFAOYSA-N	172.78	Pred	-2.49	Pred	N		3	10	0	0	0	0	0	0	0	2	0	0	1	0	0	115.636	116.648	168.481	222.721	278.267	334.546	391.202	449.106	511.912	574.527	636.902	699.015	760.86	822.43
C[Si](O)(OC)C	4781	106.196	C3H10O2Si	methoxydimethylsilanol	16	6	InChI=1S/C3H10O2Si/c1-5-6(2,3)4/h4H,1-3H3	InChIKey=FPMRWEIDCWFCHY-UHFFFAOYSA-N	117	Pred	-52.01	Pred	N		3	10	0	0	0	0	0	0	0	0	2	0	0	0	1	-547.266	-546.271	-495.695	-443.823	-391.244	-338.309	-285.257	-232.219	-179.295	-126.538	-73.998	-21.674	30.411	82.26
S1CSCC1	4782	106.201	C3H6S2	1,3-dithiolane	11	5	InChI=1S/C3H6S2/c1-2-5-3-4-1/h1-3H2	InChIKey=IMLSAISZLJGWPP-UHFFFAOYSA-N	175	Exp	-50	Exp	N		3	6	0	0	0	0	0	0	0	0	0	0	2	0	0	72.601	72.901	89.05	107.868	128.086	149.161	170.788	194.945	229.103	263.184	297.161	331.02	364.756	398.369
C[Si](C)(CF)C	4783	106.215	C4H11FSi	(fluoromethyl)trimethylsilane	17	6	InChI=1S/C4H11FSi/c1-6(2,3)4-5/h4H2,1-3H3	InChIKey=JFYOSQHKLFCHSF-UHFFFAOYSA-N	21.58	Pred	-115.46	Pred	N		4	11	0	0	0	0	1	0	0	0	0	0	0	0	1	-288.224	-287.332	-241.785	-194.691	-146.699	-98.208	-49.488	-0.704	48.034	96.648	145.089	193.332	241.373	289.19
F[Si](C)(CC)C	4784	106.215	C4H11FSi	ethylfluorodimethylsilane	17	6	InChI=1S/C4H11FSi/c1-4-6(2,3)5/h4H2,1-3H3	InChIKey=FEVSKBNHAFDREP-UHFFFAOYSA-N	21.58	Pred	-115.46	Pred	N		4	11	0	0	0	0	1	0	0	0	0	0	0	0	1	-455.671	-454.753	-407.793	-359.192	-309.639	-259.55	-209.204	-158.77	-108.37	-58.076	-7.95	41.996	91.737	141.271
O=PC#CCl	4787	106.445	C2ClOP	(chloroethynyl)(oxo)phosphane	5	5	InChI=1S/C2ClOP/c3-1-2-5-4	InChIKey=YEEAAUALBLLIFR-UHFFFAOYSA-N	136.93	Pred	3.91	Pred	N		2	0	0	0	0	1	0	0	0	0	1	1	0	0	0	-40.145	-40.252	-45.474	-50.986	-56.83	-63.005	-69.49	-76.283	-83.369	-90.728	-97.282	-99.958	-102.655	-105.788
ClC(P)C#C	4788	106.489	C3H4ClP	(1-chloroprop-2-yn-1-yl)phosphane	9	5	InChI=1S/C3H4ClP/c1-2-3(4)5/h1,3H,5H2	InChIKey=KJBGAQIRRNYEHM-UHFFFAOYSA-N	106.08	Pred	-54.03	Pred	N		3	4	0	0	0	1	0	0	0	0	0	1	0	0	0	228.4	228.612	239.695	251.438	263.578	275.962	288.505	301.132	313.812	326.509	340.276	358.165	376.256	394.112
PCC#CCl	4789	106.489	C3H4ClP	(3-chloroprop-2-yn-1-yl)phosphane	9	5	InChI=1S/C3H4ClP/c4-2-1-3-5/h3,5H2	InChIKey=OTMONWATGVIWLH-UHFFFAOYSA-N	114.19	Pred	-14.59	Pred	N		3	4	0	0	0	1	0	0	0	0	0	1	0	0	0	224.89	225.09	235.654	246.943	258.667	270.671	282.862	295.162	307.524	319.916	333.386	350.987	368.794	386.374
CPC#CCl	4790	106.489	C3H4ClP	(chloroethynyl)(methyl)phosphane	9	5	InChI=1S/C3H4ClP/c1-5-3-2-4/h5H,1H3	InChIKey=ZDZFQSBYJQLCCU-UHFFFAOYSA-N	93.68	Pred	-28.77	Pred	N		3	4	0	0	0	1	0	0	0	0	0	1	0	0	0	195.433	195.632	206.03	217.074	228.513	240.211	252.068	264.032	276.049	288.095	301.222	318.47	335.931	353.169
ClCPC#C	4791	106.489	C3H4ClP	(chloromethyl)(ethynyl)phosphane	9	5	InChI=1S/C3H4ClP/c1-2-5-3-4/h1,5H,3H2	InChIKey=KXNBHEMUKGXNJB-UHFFFAOYSA-N	112.93	Pred	-52.71	Pred	N		3	4	0	0	0	1	0	0	0	0	0	1	0	0	0	226.365	226.572	237.37	248.83	260.672	272.763	285.004	297.341	309.729	322.133	335.619	353.221	371.032	388.616
ClC1C=CP1	4792	106.489	C3H4ClP	2-chloro-1,2-dihydrophosphete	9	5	InChI=1S/C3H4ClP/c4-3-1-2-5-3/h1-3,5H	InChIKey=CFETWQXUSJVCMJ-UHFFFAOYSA-N	98.76	Pred	-70.98	Pred	N		3	4	0	0	0	1	0	0	0	0	0	1	0	0	0	202.658	202.912	216.245	230.45	245.162	260.183	275.4	290.726	306.119	321.541	338.043	358.668	379.503	400.11
ClC1=CPC1	4793	106.489	C3H4ClP	3-chloro-1,2-dihydrophosphete	9	5	InChI=1S/C3H4ClP/c4-3-1-5-2-3/h1,5H,2H2	InChIKey=XJTMKTVMDCJCHN-UHFFFAOYSA-N	88.35	Pred	-65.64	Pred	N		3	4	0	0	0	1	0	0	0	0	0	1	0	0	0	167.879	168.131	181.399	195.529	210.159	225.097	240.228	255.47	270.776	286.112	302.525	323.066	343.81	364.326
ClC1=CCP1	4794	106.489	C3H4ClP	4-chloro-1,2-dihydrophosphete	9	5	InChI=1S/C3H4ClP/c4-3-1-2-5-3/h1,5H,2H2	InChIKey=FWASQYQJQNQNCB-UHFFFAOYSA-N	88.35	Pred	-65.64	Pred	N		3	4	0	0	0	1	0	0	0	0	0	1	0	0	0	190.898	191.147	204.458	218.638	233.325	248.323	263.523	278.835	294.219	309.627	326.121	346.741	367.565	388.169
OC(=O)C(Cl)=C	4795	106.505	C3H3ClO2	2-chloroacrylic acid	9	6	InChI=1S/C3H3ClO2/c1-2(4)3(5)6/h1H2,(H,5,6)	InChIKey=SZTBMYHIYNGYIA-UHFFFAOYSA-N	170.07	Pred	66	Exp	Y	(Woolard et al. 1979)	3	3	0	0	0	1	0	0	0	0	2	0	0	0	0	-284.754	-284.362	-264.493	-244.289	-223.909	-203.451	-182.973	-162.509	-142.084	-121.728	-101.437	-81.227	-61.091	-41.034
OC(=O)C=C(Cl)	4796	106.505	C3H3ClO2	3-chloroacrylic acid	9	6	InChI=1S/C3H3ClO2/c4-2-1-3(5)6/h1-2H,(H,5,6)	InChIKey=MHMUCYJKZUZMNJ-UHFFFAOYSA-N	183.79	Pred	82	Exp	Y	(Kladi et al. 2004)	3	3	0	0	0	1	0	0	0	0	2	0	0	0	0	-284.741	-284.339	-264.103	-243.486	-222.664	-201.739	-180.771	-159.815	-138.894	-118.02	-97.218	-76.486	-55.828	-35.239
C(Cl)(F)=C(C1)(C1)	4797	106.524	C4H4ClF	(chlorofluoromethylene)cyclopropane	10	6	InChI=1S/C4H4ClF/c5-4(6)3-1-2-3/h1-2H2	InChIKey=KIPGUOJRIFNXHN-UHFFFAOYSA-N	69.48	Pred	-81.16	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-12.057	-11.711	5.886	24.143	42.802	61.709	80.769	99.904	119.074	138.238	157.38	176.478	195.535	214.541
ClC(F)C1=CC1	4798	106.524	C4H4ClF	1-(chlorofluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4ClF/c5-4(6)3-1-2-3/h1,4H,2H2	InChIKey=ZNSSMSPIHAZNHA-UHFFFAOYSA-N	74.86	Pred	-78.65	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	64.196	64.528	81.499	99.116	117.125	135.373	153.755	172.209	190.677	209.147	227.574	245.969	264.311	282.597
FC(C1)=C1CCl	4799	106.524	C4H4ClF	1-(chloromethyl)-2-fluorocycloprop-1-ene	10	6	InChI=1S/C4H4ClF/c5-2-3-1-4(3)6/h1-2H2	InChIKey=SPWOWMXKSCTXBW-UHFFFAOYSA-N	100.87	Pred	-57.3	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	92.497	92.817	109.2	126.217	143.628	161.286	179.084	196.961	214.865	232.768	250.636	268.472	286.26	303.988
ClCC1=CC1F	4800	106.524	C4H4ClF	1-(chloromethyl)-3-fluorocycloprop-1-ene	10	6	InChI=1S/C4H4ClF/c5-2-3-1-4(3)6/h1,4H,2H2	InChIKey=LYCLJJGWUVOFQT-UHFFFAOYSA-N	95.96	Pred	-67.11	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	61.611	61.939	78.638	95.995	113.75	131.752	149.888	168.092	186.323	204.544	222.731	240.874	258.975	277.013
C(Cl)=C(C1)(C1F)	4801	106.524	C4H4ClF	1-(chloromethylene)-2-fluorocyclopropane	10	6	InChI=1S/C4H4ClF/c5-2-3-1-4(3)6/h2,4H,1H2	InChIKey=KFIKRQNYLVSSJG-UHFFFAOYSA-N	69.06	Pred	-76.43	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	5.295	5.638	23.191	41.425	60.071	78.969	98.015	117.133	136.284	155.432	174.549	193.624	212.655	231.635
C=C(C1)(C1(Cl)F)	4802	106.524	C4H4ClF	1-chloro-1-fluoro-2-methylenecyclopropane	10	6	InChI=1S/C4H4ClF/c1-3-2-4(3,5)6/h1-2H2	InChIKey=YCWRNTUBYXRLOZ-UHFFFAOYSA-N	48.08	Pred	-68.94	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	0.725	1.077	19.093	37.721	56.728	75.957	95.32	114.745	134.191	153.633	173.035	192.397	211.71	230.966
C(C)#C(C(Cl)F)	4803	106.524	C4H4ClF	1-chloro-1-fluorobut-2-yne	10	6	InChI=1S/C4H4ClF/c1-2-3-4(5)6/h4H,1H3	InChIKey=TXMXLXAWKPBSBZ-UHFFFAOYSA-N	80.3	Pred	-41.74	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-14.164	-13.851	2.041	18.487	35.289	52.321	69.491	86.731	104.001	121.27	138.514	155.727	172.886	190
C=C(C=C(Cl)F)	4804	106.524	C4H4ClF	1-chloro-1-fluorobuta-1,3-diene	10	6	InChI=1S/C4H4ClF/c1-2-3-4(5)6/h2-3H,1H2	InChIKey=DAQMKRJGLRYHQD-UHFFFAOYSA-N	60.36	Pred	-103.51	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-66.496	-66.152	-48.598	-30.412	-11.809	7.057	26.081	45.198	64.347	83.512	102.652	121.758	140.83	159.849
ClC(C1)=C1CF	4805	106.524	C4H4ClF	1-chloro-2-(fluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4ClF/c5-4-1-3(4)2-6/h1-2H2	InChIKey=KQSIEXLMSVJFIH-UHFFFAOYSA-N	71.96	Pred	-65.74	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	94.087	94.388	109.825	125.933	142.458	159.253	176.203	193.235	210.3	227.372	244.409	261.417	278.378	295.29
C(F)=C(C1)(C1Cl)	4806	106.524	C4H4ClF	1-chloro-2-(fluoromethylene)cyclopropane	10	6	InChI=1S/C4H4ClF/c5-4-1-3(4)2-6/h2,4H,1H2	InChIKey=QMMHPIUPFOBYPA-UHFFFAOYSA-N	84.8	Pred	-71.83	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	3.162	3.506	21.175	39.524	58.287	77.312	96.482	115.731	135.012	154.293	173.546	192.759	211.928	231.038
ClC(C1C)=C1F	4807	106.524	C4H4ClF	1-chloro-2-fluoro-3-methylcycloprop-1-ene	10	6	InChI=1S/C4H4ClF/c1-2-3(5)4(2)6/h2H,1H3	InChIKey=BGNZHSDHQNJKBT-UHFFFAOYSA-N	64.66	Pred	-69.99	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	114.706	115.028	131.415	148.391	165.739	183.321	201.048	218.844	236.669	254.492	272.286	290.039	307.746	325.397
C=C(C1Cl)(C1F)	4808	106.524	C4H4ClF	1-chloro-2-fluoro-3-methylenecyclopropane	10	6	InChI=1S/C4H4ClF/c1-2-3(5)4(2)6/h3-4H,1H2	InChIKey=HZTVECQEDZCQAL-UHFFFAOYSA-N	68.06	Pred	-77.18	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	17.202	17.545	35.24	53.591	72.348	91.348	110.494	129.712	148.951	168.189	187.398	206.562	225.681	244.743
C=C(C(F)=CCl)	4809	106.524	C4H4ClF	1-chloro-2-fluorobuta-1,3-diene	10	6	InChI=1S/C4H4ClF/c1-2-4(6)3-5/h2-3H,1H2	InChIKey=MOGCPCFNQVXENK-UHFFFAOYSA-N	60.36	Pred	-103.51	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-61.617	-61.275	-43.65	-25.385	-6.709	12.225	31.317	50.49	69.71	88.931	108.129	127.289	146.408	165.482
C(C1)(C(Cl)=C1F)	4810	106.524	C4H4ClF	1-chloro-2-fluorocyclobut-1-ene	10	6	InChI=1S/C4H4ClF/c5-3-1-2-4(3)6/h1-2H2	InChIKey=FQXXHYGLWIBBOA-UHFFFAOYSA-N	74.25	Pred	-66.83	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-4.6	-4.242	14.093	33.163	52.685	72.481	92.443	112.491	132.57	152.654	172.717	192.737	212.711	232.642
ClC1=CC1CF	4811	106.524	C4H4ClF	1-chloro-3-(fluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4ClF/c5-4-1-3(4)2-6/h1,3H,2H2	InChIKey=JZKLSONHQFLVAD-UHFFFAOYSA-N	66.83	Pred	-75.62	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	102.7	103.025	119.79	137.239	155.104	173.231	191.503	209.86	228.251	246.636	264.995	283.318	301.589	319.803
ClC(C1F)=C1C	4812	106.524	C4H4ClF	1-chloro-3-fluoro-2-methylcycloprop-1-ene	10	6	InChI=1S/C4H4ClF/c1-2-3(5)4(2)6/h4H,1H3	InChIKey=WYBRERFMCWVLBF-UHFFFAOYSA-N	64.66	Pred	-69.99	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	67.645	67.966	84.445	101.522	118.971	136.661	154.485	172.381	190.298	208.216	226.093	243.934	261.729	279.467
ClC1=CC1(C)F	4813	106.524	C4H4ClF	1-chloro-3-fluoro-3-methylcycloprop-1-ene	10	6	InChI=1S/C4H4ClF/c1-4(6)2-3(4)5/h2H,1H3	InChIKey=NJBZGTVLPXWIMR-UHFFFAOYSA-N	53.38	Pred	-67.59	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	70.573	70.905	87.954	105.572	123.54	141.725	160.03	178.388	196.767	215.133	233.463	251.747	269.969	288.146
C(C(F)C#CCl)	4814	106.524	C4H4ClF	1-chloro-3-fluorobut-1-yne	10	6	InChI=1S/C4H4ClF/c1-4(6)2-3-5/h4H,1H3	InChIKey=XSJOSCARAULSGA-UHFFFAOYSA-N	64.45	Pred	-46.37	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	40.35	40.664	56.747	73.409	90.438	107.712	125.125	142.623	160.151	177.689	195.194	212.672	230.104	247.493
C=C(F)(C=CCl)	4815	106.524	C4H4ClF	1-chloro-3-fluorobuta-1,3-diene	10	6	InChI=1S/C4H4ClF/c1-4(6)2-3-5/h2-3H,1H2	InChIKey=ISZBWOFTQZOQGW-UHFFFAOYSA-N	60.36	Pred	-103.51	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-68.794	-68.455	-50.992	-32.889	-14.384	4.38	23.3	42.306	61.343	80.393	99.413	118.395	137.339	156.234
C(C1F)(C(Cl)=C1)	4816	106.524	C4H4ClF	1-chloro-3-fluorocyclobut-1-ene	10	6	InChI=1S/C4H4ClF/c5-3-1-4(6)2-3/h1,4H,2H2	InChIKey=MSNSUVDKZXJHDL-UHFFFAOYSA-N	69.14	Pred	-76.7	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-3.732	-3.373	15.051	34.219	53.84	73.735	93.79	113.926	134.097	154.262	174.401	194.497	214.553	234.548
C(F)(CC#CCl)	4817	106.524	C4H4ClF	1-chloro-4-fluorobut-1-yne	10	6	InChI=1S/C4H4ClF/c5-3-1-2-4-6/h2,4H2	InChIKey=LQEUPXNKKMSOKB-UHFFFAOYSA-N	79.55	Pred	-34.46	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	49.786	50.112	66.739	84.029	101.741	119.734	137.897	156.159	174.469	192.793	211.101	229.382	247.623	265.82
C(CCl)#C(CF)	4818	106.524	C4H4ClF	1-chloro-4-fluorobut-2-yne	10	6	InChI=1S/C4H4ClF/c5-3-1-2-4-6/h3-4H2	InChIKey=GQXNYLRVPRHOHQ-UHFFFAOYSA-N	108.14	Pred	-26.11	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	21.615	21.928	37.93	54.574	71.632	88.958	106.439	124.014	141.628	159.248	176.85	194.418	211.953	229.435
C(Cl)=C(C=CF)	4819	106.524	C4H4ClF	1-chloro-4-fluorobuta-1,3-diene	10	6	InChI=1S/C4H4ClF/c5-3-1-2-4-6/h1-4H	InChIKey=WNNYBYQLKNIEKF-UHFFFAOYSA-N	76.87	Pred	-93.37	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-59.39	-59.055	-41.789	-23.852	-5.48	13.168	31.991	50.912	69.874	88.854	107.809	126.738	145.63	164.465
C(C1F)(C=C1Cl)	4820	106.524	C4H4ClF	1-chloro-4-fluorocyclobut-1-ene	10	6	InChI=1S/C4H4ClF/c5-3-1-2-4(3)6/h1,4H,2H2	InChIKey=DUYJFDUPGXQQDL-UHFFFAOYSA-N	69.14	Pred	-76.7	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-4.301	-3.943	14.439	33.573	53.164	73.032	93.06	113.168	133.314	153.459	173.57	193.644	213.672	233.646
C=C(C(Cl)=CF)	4821	106.524	C4H4ClF	2-chloro-1-fluorobuta-1,3-diene	10	6	InChI=1S/C4H4ClF/c1-2-4(5)3-6/h2-3H,1H2	InChIKey=RKCWUCXMQOATRJ-UHFFFAOYSA-N	60.36	Pred	-103.51	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-58.111	-57.766	-39.981	-21.569	-2.755	16.323	35.561	54.88	74.235	93.598	112.943	132.246	151.508	170.725
C=C(Cl)(C(F)=C)	4822	106.524	C4H4ClF	2-chloro-3-fluorobuta-1,3-diene	10	6	InChI=1S/C4H4ClF/c1-3(5)4(2)6/h1-2H2	InChIKey=KWCVHOMYGLFVFJ-UHFFFAOYSA-N	43.46	Pred	-113.77	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-72.801	-72.463	-55.201	-37.342	-19.111	-0.649	17.955	36.629	55.332	74.029	92.7	111.333	129.917	148.453
ClC(F)C1C=C1	4823	106.524	C4H4ClF	3-(chlorofluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4ClF/c5-4(6)3-1-2-3/h1-4H	InChIKey=QXVVZFMUJVYKTF-UHFFFAOYSA-N	69.75	Pred	-88.52	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	58.724	59.051	75.95	93.488	111.4	129.543	147.815	166.142	184.492	202.832	221.132	239.392	257.596	275.745
FC1=CC1CCl	4824	106.524	C4H4ClF	3-(chloromethyl)-1-fluorocycloprop-1-ene	10	6	InChI=1S/C4H4ClF/c5-2-3-1-4(3)6/h1,3H,2H2	InChIKey=ACNKXIKXQGGJSD-UHFFFAOYSA-N	95.96	Pred	-67.11	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	97.932	98.248	114.409	131.21	148.399	165.826	183.391	201.025	218.681	236.333	253.949	271.53	289.061	306.536
FC1(CCl)C=C1	4825	106.524	C4H4ClF	3-(chloromethyl)-3-fluorocycloprop-1-ene	10	6	InChI=1S/C4H4ClF/c5-3-4(6)1-2-4/h1-2H,3H2	InChIKey=UZNMLEUHNGPXQH-UHFFFAOYSA-N	85.19	Pred	-64.57	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	57.07	57.393	74.098	91.427	109.119	127.037	145.067	163.16	181.262	199.35	217.398	235.403	253.347	271.243
FCC1=CC1Cl	4826	106.524	C4H4ClF	3-chloro-1-(fluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4ClF/c5-4-1-3(4)2-6/h1,4H,2H2	InChIKey=CUKKWULUAOTTJG-UHFFFAOYSA-N	82.63	Pred	-71	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	72.359	72.689	89.526	107.029	124.928	143.081	161.377	179.741	198.129	216.512	234.867	253.171	271.431	289.635
FC(C1Cl)=C1C	4827	106.524	C4H4ClF	3-chloro-1-fluoro-2-methylcycloprop-1-ene	10	6	InChI=1S/C4H4ClF/c1-2-3(5)4(2)6/h3H,1H3	InChIKey=NYKMPXBCNSTHBO-UHFFFAOYSA-N	80.5	Pred	-65.36	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	77.642	77.963	94.562	111.723	129.236	146.973	164.832	182.756	200.706	218.642	236.544	254.405	272.214	289.976
FC1=CC1(C)Cl	4828	106.524	C4H4ClF	3-chloro-1-fluoro-3-methylcycloprop-1-ene	10	6	InChI=1S/C4H4ClF/c1-4(5)2-3(4)6/h2H,1H3	InChIKey=GNZXYRAEHIJPBF-UHFFFAOYSA-N	55.66	Pred	-66.93	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	81.755	82.085	99.012	116.472	134.253	152.235	170.329	188.477	206.636	224.782	242.891	260.953	278.958	296.915
C(C(Cl)C#CF)	4829	106.524	C4H4ClF	3-chloro-1-fluorobut-1-yne	10	6	InChI=1S/C4H4ClF/c1-4(5)2-3-6/h4H,1H3	InChIKey=DQDSQDHTXRLVAB-UHFFFAOYSA-N	80.3	Pred	-41.74	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	44.006	44.325	60.413	77.025	93.973	111.144	128.447	145.82	163.223	180.63	198.004	215.345	232.646	249.893
C=C(Cl)(C=CF)	4830	106.524	C4H4ClF	3-chloro-1-fluorobuta-1,3-diene	10	6	InChI=1S/C4H4ClF/c1-4(5)2-3-6/h2-3H,1H2	InChIKey=QMUZKVDADJMXLT-UHFFFAOYSA-N	60.36	Pred	-103.51	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-69.264	-68.922	-51.463	-33.377	-14.89	3.855	22.756	41.741	60.764	79.79	98.79	117.753	136.678	155.558
C(C1Cl)(C(F)=C1)	4831	106.524	C4H4ClF	3-chloro-1-fluorocyclobut-1-ene	10	6	InChI=1S/C4H4ClF/c5-3-1-4(6)2-3/h1,3H,2H2	InChIKey=SUQYVIMXYSJGQB-UHFFFAOYSA-N	84.88	Pred	-72.1	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-9.562	-9.205	9.226	28.387	47.986	67.849	87.866	107.961	128.086	148.205	168.296	188.354	208.362	228.31
ClC1(CF)C=C1	4832	106.524	C4H4ClF	3-chloro-3-(fluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4ClF/c5-4(3-6)1-2-4/h1-2H,3H2	InChIKey=NBBWZRUFNDLAIS-UHFFFAOYSA-N	57.86	Pred	-72.54	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	73.369	73.71	91.02	108.945	127.238	145.757	164.398	183.102	201.813	220.522	239.186	257.805	276.378	294.885
CC1=CC1(F)Cl	4833	106.524	C4H4ClF	3-chloro-3-fluoro-1-methylcycloprop-1-ene	10	6	InChI=1S/C4H4ClF/c1-3-2-4(3,5)6/h2H,1H3	InChIKey=NWSHPUNENUDPOM-UHFFFAOYSA-N	55.66	Pred	-66.93	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	39.164	39.493	56.512	74.084	91.998	110.121	128.356	146.654	164.962	183.259	201.518	219.73	237.89	255.995
C(C(Cl)(F)C#C)	4834	106.524	C4H4ClF	3-chloro-3-fluorobut-1-yne	10	6	InChI=1S/C4H4ClF/c1-3-4(2,5)6/h1H,2H3	InChIKey=HWEYYYZYLQNZLX-UHFFFAOYSA-N	46.99	Pred	-72.32	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-14.784	-14.452	2.41	19.748	37.379	55.193	73.109	91.08	109.058	127.021	144.95	162.842	180.672	198.451
C(C1(Cl)F)(C=C1)	4835	106.524	C4H4ClF	3-chloro-3-fluorocyclobut-1-ene	10	6	InChI=1S/C4H4ClF/c5-4(6)2-1-3-4/h1-2H,3H2	InChIKey=KTIUPPXTDSKSHF-UHFFFAOYSA-N	60.2	Pred	-73.62	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-27.219	-26.853	-8.1	11.353	31.226	51.343	71.599	91.925	112.276	132.614	152.92	173.178	193.39	213.545
C(F)(C(Cl)C#C)	4836	106.524	C4H4ClF	3-chloro-4-fluorobut-1-yne	10	6	InChI=1S/C4H4ClF/c1-2-4(5)3-6/h1,4H,3H2	InChIKey=GKDJLCGAHRQGAU-UHFFFAOYSA-N	71	Pred	-74.02	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	26.838	27.167	44.006	61.453	79.28	97.354	115.562	133.849	152.17	170.486	188.778	207.035	225.242	243.404
C(Cl)(C1F)(C=C1)	4837	106.524	C4H4ClF	3-chloro-4-fluorocyclobut-1-ene	10	6	InChI=1S/C4H4ClF/c5-3-1-2-4(3)6/h1-4H	InChIKey=NCELYBKYTSMWPE-UHFFFAOYSA-N	79.85	Pred	-81.95	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-5.093	-4.733	13.777	33.033	52.736	72.704	92.823	113.017	133.246	153.466	173.654	193.796	213.89	233.931
C(Cl)(CC#CF)	4838	106.524	C4H4ClF	4-chloro-1-fluorobut-1-yne	10	6	InChI=1S/C4H4ClF/c5-3-1-2-4-6/h1,3H2	InChIKey=LXXBMAPCALCUSN-UHFFFAOYSA-N	108.14	Pred	-26.11	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	55.502	55.82	71.984	88.743	105.886	123.281	140.821	158.446	176.105	193.779	211.42	229.037	246.612	264.141
C(C1Cl)(C=C1F)	4839	106.524	C4H4ClF	4-chloro-1-fluorocyclobut-1-ene	10	6	InChI=1S/C4H4ClF/c5-3-1-2-4(3)6/h2-3H,1H2	InChIKey=YSHPNZFVSAXJFS-UHFFFAOYSA-N	84.88	Pred	-72.1	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	-6.512	-6.15	12.269	31.417	51.009	70.87	90.88	110.967	131.087	151.205	171.296	191.34	211.344	231.288
C(Cl)(C(F)C#C)	4840	106.524	C4H4ClF	4-chloro-3-fluorobut-1-yne	10	6	InChI=1S/C4H4ClF/c1-2-4(6)3-5/h1,4H,3H2	InChIKey=JRGYILDHSQRWIJ-UHFFFAOYSA-N	84.56	Pred	-70.06	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	24.488	24.814	41.63	59.054	76.855	94.887	113.058	131.302	149.572	167.837	186.078	204.282	222.439	240.535
C(Cl)(F)(CC#C)	4841	106.524	C4H4ClF	4-chloro-4-fluorobut-1-yne	10	6	InChI=1S/C4H4ClF/c1-2-3-4(5)6/h1,4H,3H2	InChIKey=FCYACLOAHNZXNR-UHFFFAOYSA-N	71	Pred	-74.02	Pred	N		4	4	0	0	0	1	1	0	0	0	0	0	0	0	0	3.821	4.146	20.84	38.128	55.787	73.675	91.697	109.789	127.911	146.031	164.122	182.171	200.173	218.129
OCC1(CC1)Cl	4842	106.549	C4H7ClO	(1-chlorocyclopropyl)methanol	13	6	InChI=1S/C4H7ClO/c5-4(3-6)1-2-4/h6H,1-3H2	InChIKey=SNYFNEFRNAQBAW-UHFFFAOYSA-N	142.14	Pred	-18.2	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-85.116	-84.415	-48.464	-11.345	26.447	64.613	102.961	141.368	179.755	218.065	256.266	294.339	332.268	370.057
ClC(OC=C)C	4843	106.549	C4H7ClO	(1-chloroethoxy)ethene	13	6	InChI=1S/C4H7ClO/c1-3-6-4(2)5/h3-4H,1H2,2H3	InChIKey=MCHFODQOWYDZEB-UHFFFAOYSA-N	83.81	Pred	-83.83	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-103.4	-102.716	-67.623	-31.426	5.419	42.629	80.019	117.473	154.906	192.267	229.517	266.642	303.625	340.468
OCC1CC1Cl	4844	106.549	C4H7ClO	(2-chlorocyclopropyl)methanol	13	6	InChI=1S/C4H7ClO/c5-4-1-3(4)2-6/h3-4,6H,1-2H2	InChIKey=FXUQPSPDDULYHZ-UHFFFAOYSA-N	159.37	Pred	-27.24	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-72.644	-71.974	-37.631	-2.092	34.139	70.755	107.565	144.441	181.298	218.086	254.764	291.32	327.731	364.006
ClCCOC=C	4845	106.549	C4H7ClO	(2-chloroethoxy)ethene	13	6	InChI=1S/C4H7ClO/c1-2-6-4-3-5/h2H,1,3-4H2	InChIKey=DNJRKFKAFWSXSE-UHFFFAOYSA-N	108	Exp	-70	Exp	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-71.059	-70.397	-36.296	-0.992	35.024	71.451	108.091	144.817	181.533	218.191	254.752	291.186	327.495	363.655
ClCOC1CC1	4846	106.549	C4H7ClO	(chloromethoxy)cyclopropane	13	6	InChI=1S/C4H7ClO/c5-3-6-4-1-2-4/h4H,1-3H2	InChIKey=UFUHEYUYIXPLGT-UHFFFAOYSA-N	117.25	Pred	-56.72	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-46.68	-45.974	-9.762	27.723	65.937	104.57	143.399	182.31	221.206	260.031	298.749	337.35	375.808	414.118
ClCOC=CC	4847	106.549	C4H7ClO	1-(chloromethoxy)prop-1-ene	13	6	InChI=1S/C4H7ClO/c1-2-3-6-4-5/h2-3H,4H2,1H3	InChIKey=KJGLFNKSXCSQLE-UHFFFAOYSA-N	120.46	Pred	-67.29	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-70.601	-69.924	-35.281	0.518	36.994	73.872	110.95	148.103	185.242	222.324	259.302	296.153	332.87	369.447
OC1(CC1)CCl	4848	106.549	C4H7ClO	1-(chloromethyl)cyclopropan-1-ol	13	6	InChI=1S/C4H7ClO/c5-3-4(6)1-2-4/h6H,1-3H2	InChIKey=JWJIFDCXPHSJDR-UHFFFAOYSA-N	148.81	Pred	-16.25	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-87.263	-86.592	-52.311	-16.878	19.206	55.653	92.267	128.938	165.579	202.143	238.591	274.908	311.083	347.11
CCOC(Cl)=C	4849	106.549	C4H7ClO	1-chloro-1-ethoxyethene	13	6	InChI=1S/C4H7ClO/c1-3-6-4(2)5/h2-3H2,1H3	InChIKey=HAZSOXTUZRFCEW-UHFFFAOYSA-N	76.3	Pred	-85.5	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-90.875	-90.207	-55.842	-20.37	15.752	52.253	88.932	125.68	162.411	199.078	235.63	272.061	308.351	344.504
COC1(CC1)Cl	4850	106.549	C4H7ClO	1-chloro-1-methoxycyclopropane	13	6	InChI=1S/C4H7ClO/c1-6-4(5)2-3-4/h2-3H2,1H3	InChIKey=PIPRAAWBIXMGOB-UHFFFAOYSA-N	78.26	Pred	-56.15	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-46.435	-45.732	-9.823	27.251	64.996	103.12	141.426	179.787	218.13	256.398	294.55	332.573	370.459	408.192
COC(Cl)=CC	4851	106.549	C4H7ClO	1-chloro-1-methoxyprop-1-ene	13	6	InChI=1S/C4H7ClO/c1-3-4(5)6-2/h3H,1-2H3	InChIKey=SNOAEAMNGPRKFA-UHFFFAOYSA-N	85.77	Pred	-84.4	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-93.977	-93.302	-58.865	-23.339	12.839	49.39	86.123	122.93	159.718	196.44	233.053	269.544	305.898	342.101
CCOC=CCl	4852	106.549	C4H7ClO	1-chloro-2-ethoxyethene	13	6	InChI=1S/C4H7ClO/c1-2-6-4-3-5/h3-4H,2H2,1H3	InChIKey=OFCHIOZFUUTWEM-UHFFFAOYSA-N	92.43	Pred	-75.47	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-80.355	-79.704	-46.317	-11.772	23.46	59.096	94.931	130.848	166.759	202.605	238.348	273.968	309.46	344.802
COC1CC1Cl	4853	106.549	C4H7ClO	1-chloro-2-methoxycyclopropane	13	6	InChI=1S/C4H7ClO/c1-6-4-2-3(4)5/h3-4H,2H2,1H3	InChIKey=NIMQSCUELZBSQN-UHFFFAOYSA-N	97.4	Pred	-64.63	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-32.717	-32.033	3.006	39.26	76.221	113.578	151.123	188.744	226.349	263.877	301.302	338.599	375.756	412.762
COC(C)=CCl	4854	106.549	C4H7ClO	1-chloro-2-methoxyprop-1-ene	13	6	InChI=1S/C4H7ClO/c1-4(3-5)6-2/h3H,1-2H3	InChIKey=AHLTYTZNLLPVFE-UHFFFAOYSA-N	85.77	Pred	-84.4	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-91.325	-90.664	-56.835	-21.904	13.674	49.629	85.769	121.98	158.169	194.289	230.297	266.188	301.935	337.539
COCC=CCl	4855	106.549	C4H7ClO	1-chloro-3-methoxyprop-1-ene	13	6	InChI=1S/C4H7ClO/c1-6-4-2-3-5/h2-3H,4H2,1H3	InChIKey=ZHMIXMWZAHYZTP-UHFFFAOYSA-N	92.43	Pred	-75.47	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-64.728	-64.07	-30.577	4.074	39.42	75.166	111.113	147.143	183.163	219.126	254.981	290.719	326.32	361.775
OC(CC=C)Cl	4856	106.549	C4H7ClO	1-chlorobut-3-en-1-ol	13	6	InChI=1S/C4H7ClO/c1-2-3-4(5)6/h2,4,6H,1,3H2	InChIKey=AMCJZZPDSVCIEM-UHFFFAOYSA-N	139.92	Pred	-48.15	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-115.288	-114.613	-80.129	-44.547	-8.326	28.258	65.024	101.852	138.66	175.397	212.026	248.523	284.894	321.111
OC(C=C)CCl	4857	106.549	C4H7ClO	1-chlorobut-3-en-2-ol	13	6	InChI=1S/C4H7ClO/c1-2-4(6)3-5/h2,4,6H,1,3H2	InChIKey=PIPLRXXGXUVQRX-UHFFFAOYSA-N	145.5	Exp	-44.61	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-115.04	-114.383	-80.782	-46.087	-10.745	24.96	60.845	96.792	132.718	168.574	204.32	239.935	275.418	310.759
ClCC(CC)=O	4858	106.549	C4H7ClO	1-chlorobutan-2-one	13	6	InChI=1S/C4H7ClO/c1-2-4(6)3-5/h2-3H2,1H3	InChIKey=AALRHBLMAVGWRR-UHFFFAOYSA-N	137.5	Exp	-46.83	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-175.414	-174.745	-140.41	-104.901	-68.689	-32.078	4.743	41.64	78.527	115.35	152.073	188.664	225.136	261.452
OC1(CCC1)Cl	4859	106.549	C4H7ClO	1-chlorocyclobutan-1-ol	13	6	InChI=1S/C4H7ClO/c5-4(6)2-1-3-4/h6H,1-3H2	InChIKey=HMOJTHXMNBHQIF-UHFFFAOYSA-N	126.29	Pred	-24.59	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-140.244	-139.542	-103.669	-66.59	-28.823	9.324	47.652	86.044	124.415	162.709	200.896	238.952	276.862	314.631
ClC(C)C1CO1	4860	106.549	C4H7ClO	2-(1-chloroethyl)oxirane	13	6	InChI=1S/C4H7ClO/c1-3(5)4-2-6-4/h3-4H,2H2,1H3	InChIKey=MOBNLCPBAMKACS-UHFFFAOYSA-N	95.43	Pred	-68.42	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-58.498	-57.816	-22.723	13.61	50.668	88.134	125.811	163.568	201.313	238.991	276.566	314.016	351.335	388.507
ClCCC1CO1	4861	106.549	C4H7ClO	2-(2-chloroethyl)oxirane	13	6	InChI=1S/C4H7ClO/c5-2-1-4-3-6-4/h4H,1-3H2	InChIKey=NKWKILGNDJEIOC-UHFFFAOYSA-N	122.63	Pred	-52.98	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-48.53	-47.875	-14.139	20.919	56.747	93.017	129.514	166.101	202.688	239.222	275.648	311.955	348.129	384.164
ClCOC(C)=C	4862	106.549	C4H7ClO	2-(chloromethoxy)prop-1-ene	13	6	InChI=1S/C4H7ClO/c1-4(2)6-3-5/h1,3H2,2H3	InChIKey=YOZCXLVADHZJET-UHFFFAOYSA-N	105.03	Pred	-77.11	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-77.006	-76.344	-42.447	-7.422	28.263	64.323	100.568	136.875	173.166	209.387	245.499	281.483	317.333	353.035
CC1(CCl)CO1	4863	106.549	C4H7ClO	2-(chloromethyl)-2-methyloxirane	13	6	InChI=1S/C4H7ClO/c1-4(2-5)3-6-4/h2-3H2,1H3	InChIKey=VVHFXJOCUKBZFS-UHFFFAOYSA-N	122	Exp	-44.63	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-57.898	-57.213	-22.138	14.145	51.126	88.505	126.077	163.721	201.345	238.898	276.345	313.662	350.839	387.87
CC1C(CCl)O1	4864	106.549	C4H7ClO	2-(chloromethyl)-3-methyloxirane	13	6	InChI=1S/C4H7ClO/c1-3-4(2-5)6-3/h3-4H,2H2,1H3	InChIKey=MMTOSBCMFDNOIY-UHFFFAOYSA-N	115.88	Pred	-57.07	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-57.792	-57.114	-22.312	13.743	50.529	87.731	125.145	162.638	200.122	237.541	274.861	312.048	349.104	386.017
ClCC1OCC1	4865	106.549	C4H7ClO	2-(chloromethyl)oxetane	13	6	InChI=1S/C4H7ClO/c5-3-4-1-2-6-4/h4H,1-3H2	InChIKey=MTJUELTVQKBEPR-UHFFFAOYSA-N	124.74	Pred	-54.12	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-75.692	-74.986	-38.564	-0.76	37.854	76.922	116.222	155.623	195.017	234.359	273.598	312.724	351.711	390.559
COC=C(C)Cl	4866	106.549	C4H7ClO	2-chloro-1-methoxyprop-1-ene	13	6	InChI=1S/C4H7ClO/c1-4(5)3-6-2/h3H,1-2H3	InChIKey=FQAJTJNTUWZGAF-UHFFFAOYSA-N	85.77	Pred	-84.4	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-99.1	-98.452	-65.366	-31.191	3.64	38.85	74.249	109.718	145.177	180.568	215.847	251.011	286.034	320.916
OC1(CC1Cl)C	4867	106.549	C4H7ClO	2-chloro-1-methylcyclopropan-1-ol	13	6	InChI=1S/C4H7ClO/c1-4(6)2-3(4)5/h3,6H,2H2,1H3	InChIKey=MDWBKZCQPLZRSO-UHFFFAOYSA-N	130.02	Pred	-23.86	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-86.621	-85.923	-50.305	-13.616	23.69	61.335	99.137	136.981	174.788	212.506	250.116	287.587	324.915	362.094
CC1C(Cl)(C)O1	4868	106.549	C4H7ClO	2-chloro-2,3-dimethyloxirane	13	6	InChI=1S/C4H7ClO/c1-3-4(2,5)6-3/h3H,1-2H3	InChIKey=KJASSBMXJPLAGV-UHFFFAOYSA-N	76.8	Pred	-56.52	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-70.648	-69.954	-34.424	2.228	39.54	77.22	115.08	152.996	190.895	228.718	266.426	304.004	341.439	378.732
ClC1(CC)CO1	4869	106.549	C4H7ClO	2-chloro-2-ethyloxirane	13	6	InChI=1S/C4H7ClO/c1-2-4(5)3-6-4/h2-3H2,1H3	InChIKey=CORCXTJAJAVUSM-UHFFFAOYSA-N	83.98	Pred	-52.31	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-55.617	-54.924	-19.429	17.276	54.678	92.486	130.491	168.57	206.632	244.631	282.519	320.289	357.917	395.397
ClC1(C)OCC1	4870	106.549	C4H7ClO	2-chloro-2-methyloxetane	13	6	InChI=1S/C4H7ClO/c1-4(5)2-3-6-4/h2-3H2,1H3	InChIKey=IHCVYMNJUATTBU-UHFFFAOYSA-N	86.23	Pred	-53.41	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-106.734	-106.016	-69.103	-30.938	7.95	47.244	86.739	126.303	165.851	205.336	244.702	283.947	323.052	362.011
O=CC(C)(C)Cl	4871	106.549	C4H7ClO	2-chloro-2-methylpropanal	13	6	InChI=1S/C4H7ClO/c1-4(2,5)3-6/h3H,1-2H3	InChIKey=UJZCIPIWDBMTLY-UHFFFAOYSA-N	90	Exp	-59.87	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-173.252	-172.574	-137.944	-102.262	-65.96	-29.31	7.512	44.387	81.241	118.012	154.674	191.202	227.592	263.833
ClC1C(CC)O1	4872	106.549	C4H7ClO	2-chloro-3-ethyloxirane	13	6	InChI=1S/C4H7ClO/c1-2-3-4(5)6-3/h3-4H,2H2,1H3	InChIKey=ITMIRWIISVVMAK-UHFFFAOYSA-N	102.96	Pred	-60.84	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-45.368	-44.676	-9.101	27.716	65.262	103.224	141.393	179.639	217.884	256.06	294.133	332.078	369.898	407.564
COCC(Cl)=C	4873	106.549	C4H7ClO	2-chloro-3-methoxyprop-1-ene	13	6	InChI=1S/C4H7ClO/c1-4(5)3-6-2/h1,3H2,2H3	InChIKey=JQBNHOGKJOYYJD-UHFFFAOYSA-N	76.3	Pred	-85.5	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-72.497	-71.834	-37.865	-2.762	33.015	69.18	105.546	141.977	178.4	214.753	251.007	287.132	323.122	358.968
ClC1OCC1C	4874	106.549	C4H7ClO	2-chloro-3-methyloxetane	13	6	InChI=1S/C4H7ClO/c1-3-2-6-4(3)5/h3-4H,2H2,1H3	InChIKey=QEUGUYOLXZEBOU-UHFFFAOYSA-N	105.14	Pred	-61.96	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-84.451	-83.737	-46.929	-8.814	30.056	69.354	108.867	148.462	188.054	227.577	266.997	306.298	345.457	384.467
ClC1CC(C)O1	4875	106.549	C4H7ClO	2-chloro-4-methyloxetane	13	6	InChI=1S/C4H7ClO/c1-3-2-4(5)6-3/h3-4H,2H2,1H3	InChIKey=RAXNPBNRZQQJOE-UHFFFAOYSA-N	105.14	Pred	-61.96	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-95.786	-95.077	-58.555	-20.737	17.828	56.811	96.008	135.281	174.545	213.744	252.833	291.796	330.631	369.316
OCC(C=C)Cl	4876	106.549	C4H7ClO	2-chlorobut-3-en-1-ol	13	6	InChI=1S/C4H7ClO/c1-2-4(5)3-6/h2,4,6H,1,3H2	InChIKey=FNBIWDGYHRVZFA-UHFFFAOYSA-N	67	Exp	-46.04	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-121.009	-120.332	-85.773	-50.095	-13.758	22.956	59.856	96.827	133.786	170.678	207.458	244.124	280.646	317.024
OC(C)(C=C)Cl	4877	106.549	C4H7ClO	2-chlorobut-3-en-2-ol	13	6	InChI=1S/C4H7ClO/c1-3-4(2,5)6/h3,6H,1H2,2H3	InChIKey=PBPCFEVZIXMEOX-UHFFFAOYSA-N	107.39	Pred	-48.94	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-152.942	-152.252	-117.129	-81.025	-44.356	-7.374	29.759	66.929	104.062	141.112	178.048	214.846	251.505	288.017
O=CC(CC)Cl	4878	106.549	C4H7ClO	2-chlorobutanal	13	6	InChI=1S/C4H7ClO/c1-2-4(5)3-6/h3-4H,2H2,1H3	InChIKey=PZGXJYSPQYRCBB-UHFFFAOYSA-N	121.38	Pred	-62.09	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-155.503	-154.835	-120.537	-85.053	-48.868	-12.27	24.532	61.419	98.298	135.121	171.839	208.436	244.9	281.213
OC1CCC1Cl	4879	106.549	C4H7ClO	2-chlorocyclobutan-1-ol	13	6	InChI=1S/C4H7ClO/c5-3-1-2-4(3)6/h3-4,6H,1-2H2	InChIKey=ZDMMVPAFDSRDAS-UHFFFAOYSA-N	154.33	Pred	-30.48	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-131.424	-130.745	-95.83	-59.648	-22.738	14.578	52.094	89.686	127.26	164.769	202.168	239.443	276.585	313.575
ClC1OCCC1	4880	106.549	C4H7ClO	2-chlorotetrahydrofuran	13	6	InChI=1S/C4H7ClO/c5-4-2-1-3-6-4/h4H,1-3H2	InChIKey=ZVAKZVDJIUFFFP-UHFFFAOYSA-N	114.17	Pred	-58.96	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-173.621	-172.894	-135.499	-96.649	-56.942	-16.744	23.707	64.27	104.85	145.38	185.815	226.134	266.332	306.378
ClCOCC=C	4881	106.549	C4H7ClO	3-(chloromethoxy)prop-1-ene	13	6	InChI=1S/C4H7ClO/c1-2-3-6-4-5/h2H,1,3-4H2	InChIKey=AZAVREKVLRUVRF-UHFFFAOYSA-N	111.5	Pred	-68.24	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-81.36	-80.685	-46.011	-10.142	26.439	63.425	100.612	137.883	175.149	212.353	249.449	286.424	323.266	359.962
ClCC1COC1	4882	106.549	C4H7ClO	3-(chloromethyl)oxetane	13	6	InChI=1S/C4H7ClO/c5-1-4-2-6-3-4/h4H,1-3H2	InChIKey=LIPUPFCIDWQWAP-UHFFFAOYSA-N	124.74	Pred	-54.12	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-66.803	-66.092	-29.639	8.209	46.869	85.991	125.354	164.813	204.28	243.689	282.998	322.19	361.249	400.158
COC=CCCl	4883	106.549	C4H7ClO	3-chloro-1-methoxyprop-1-ene	13	6	InChI=1S/C4H7ClO/c1-6-4-2-3-5/h2,4H,3H2,1H3	InChIKey=JDKKBMPFXNGAEQ-UHFFFAOYSA-N	120.46	Pred	-67.29	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-89.536	-88.883	-55.452	-20.855	14.433	50.126	86.024	122.002	157.976	193.886	229.693	265.38	300.936	336.346
ClC1C(C)(C)O1	4884	106.549	C4H7ClO	3-chloro-2,2-dimethyloxirane	13	6	InChI=1S/C4H7ClO/c1-4(2)3(5)6-4/h3H,1-2H3	InChIKey=VESMKBNAXXQTQE-UHFFFAOYSA-N	90.21	Pred	-52.61	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-65.255	-64.563	-29.196	7.29	44.434	81.942	119.622	157.363	195.074	232.71	270.23	307.614	344.862	381.963
COC(CCl)=C	4885	106.549	C4H7ClO	3-chloro-2-methoxyprop-1-ene	13	6	InChI=1S/C4H7ClO/c1-4(3-5)6-2/h1,3H2,2H3	InChIKey=YHGBBOXHHMFPBY-UHFFFAOYSA-N	105.03	Pred	-77.11	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-86.887	-86.233	-52.759	-18.158	17.109	52.751	88.584	124.476	160.353	196.166	231.865	267.436	302.87	338.158
CC1OCC1Cl	4886	106.549	C4H7ClO	3-chloro-2-methyloxetane	13	6	InChI=1S/C4H7ClO/c1-3-4(5)2-6-3/h3-4H,2H2,1H3	InChIKey=UBRHBIKHOKZILW-UHFFFAOYSA-N	105.14	Pred	-61.96	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-82.173	-81.462	-45.071	-7.375	31.077	69.952	109.045	148.216	187.379	226.475	265.466	304.332	343.071	381.654
O=CC(CCl)C	4887	106.549	C4H7ClO	3-chloro-2-methylpropanal	13	6	InChI=1S/C4H7ClO/c1-4(2-5)3-6/h3-4H,2H2,1H3	InChIKey=MIGQGYPWOONPRH-UHFFFAOYSA-N	133.91	Pred	-58.43	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-155.443	-154.764	-119.962	-83.963	-47.257	-10.135	27.186	64.595	101.995	139.332	176.57	213.681	250.664	287.495
COC(C=C)Cl	4888	106.549	C4H7ClO	3-chloro-3-methoxyprop-1-ene	13	6	InChI=1S/C4H7ClO/c1-3-4(5)6-2/h3-4H,1H2,2H3	InChIKey=XEEWLRBZPXLEMI-UHFFFAOYSA-N	83.81	Pred	-83.83	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-88.715	-88.033	-53.186	-17.229	19.389	56.38	93.558	130.807	168.036	205.198	242.249	279.178	315.97	352.615
ClC1(C)COC1	4889	106.549	C4H7ClO	3-chloro-3-methyloxetane	13	6	InChI=1S/C4H7ClO/c1-4(5)2-6-3-4/h2-3H2,1H3	InChIKey=FICDXBDKHJNWNS-UHFFFAOYSA-N	86.23	Pred	-53.41	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-84.894	-84.172	-47.275	-9.115	29.769	69.066	108.566	148.14	187.702	227.192	266.568	305.824	344.943	383.912
OCCC(Cl)=C	4890	106.549	C4H7ClO	3-chlorobut-3-en-1-ol	13	6	InChI=1S/C4H7ClO/c1-4(5)2-3-6/h6H,1-3H2	InChIKey=KXJLZGFRZZIHKT-UHFFFAOYSA-N	140.38	Pred	-47.5	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-126.605	-125.964	-93.138	-59.22	-24.661	10.266	45.373	80.542	115.693	150.776	185.746	220.596	255.309	289.877
OC(C(Cl)=C)C	4891	106.549	C4H7ClO	3-chlorobut-3-en-2-ol	13	6	InChI=1S/C4H7ClO/c1-3(5)4(2)6/h4,6H,1H2,2H3	InChIKey=KEIYIDKDAHPTNR-UHFFFAOYSA-N	119.19	Pred	-61.18	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-123.799	-123.125	-88.656	-53.158	-17.06	19.37	55.963	92.602	129.215	165.755	202.174	238.464	274.619	310.618
CC(C(C)Cl)=O	4892	106.549	C4H7ClO	3-chlorobutan-2-one	13	6	InChI=1S/C4H7ClO/c1-3(5)4(2)6/h3H,1-2H3	InChIKey=OIMRLHCSLQUXLL-UHFFFAOYSA-N	115	Exp	-62.12	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-195.786	-195.113	-160.726	-125.237	-89.09	-52.575	-15.869	20.896	57.648	94.322	130.894	167.333	203.638	239.796
O=CCC(C)Cl	4893	106.549	C4H7ClO	3-chlorobutanal	13	6	InChI=1S/C4H7ClO/c1-4(5)2-3-6/h3-4H,2H2,1H3	InChIKey=FNFGGXQSVOJINC-UHFFFAOYSA-N	121.38	Pred	-62.09	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-168.473	-167.794	-132.999	-97.017	-60.319	-23.214	14.103	51.493	88.89	126.218	163.442	200.545	237.513	274.341
OC1CC(Cl)C1	4894	106.549	C4H7ClO	3-chlorocyclobutan-1-ol	13	6	InChI=1S/C4H7ClO/c5-3-1-4(6)2-3/h3-4,6H,1-2H2	InChIKey=VCKZBLJCERMHRB-UHFFFAOYSA-N	154.33	Pred	-30.48	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-129.496	-128.779	-92.244	-54.438	-15.9	23.04	62.178	101.389	140.594	179.719	218.74	257.634	296.39	335.007
ClC1CCOC1	4895	106.549	C4H7ClO	3-chlorotetrahydrofuran	13	6	InChI=1S/C4H7ClO/c5-4-1-2-6-3-4/h4H,1-3H2	InChIKey=FPHNWFFKQCPXPI-UHFFFAOYSA-N	114.17	Pred	-58.96	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-154.461	-153.764	-117.855	-80.482	-42.251	-3.526	35.457	74.556	113.671	152.737	191.709	230.564	269.299	307.885
OCCC=CCl	4896	106.549	C4H7ClO	4-chlorobut-3-en-1-ol	13	6	InChI=1S/C4H7ClO/c5-3-1-2-4-6/h1,3,6H,2,4H2	InChIKey=DWPQDVYEICFURK-UHFFFAOYSA-N	154.91	Pred	-37.94	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-108.117	-107.464	-74.003	-39.401	-4.121	31.551	67.422	103.368	139.304	175.181	210.946	246.595	282.113	317.488
OC(C=CCl)C	4897	106.549	C4H7ClO	4-chlorobut-3-en-2-ol	13	6	InChI=1S/C4H7ClO/c1-4(6)2-3-5/h2-4,6H,1H3	InChIKey=ZMKMWARYSWXSLH-UHFFFAOYSA-N	134.27	Pred	-51.46	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-117.993	-117.322	-83.132	-47.879	-11.997	24.244	60.658	97.133	133.588	169.97	206.243	242.389	278.399	314.267
CC(CCCl)=O	4898	106.549	C4H7ClO	4-chlorobutan-2-one	13	6	InChI=1S/C4H7ClO/c1-4(6)2-3-5/h2-3H2,1H3	InChIKey=MAGOYBJJLVSJIC-UHFFFAOYSA-N	134.39	Pred	-46.83	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-194.799	-194.132	-160.019	-124.709	-88.697	-52.273	-15.651	21.055	57.757	94.391	130.925	167.328	203.611	239.739
O=CCCCCl	4899	106.549	C4H7ClO	4-chlorobutanal	13	6	InChI=1S/C4H7ClO/c5-3-1-2-4-6/h4H,1-3H2	InChIKey=DOQLCJMCQWQQHK-UHFFFAOYSA-N	147.44	Pred	-46.99	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-153.573	-152.893	-118.048	-81.921	-45.037	-7.708	29.844	67.496	105.149	142.751	180.251	217.636	254.892	292.004
OC(C1CC1)Cl	4900	106.549	C4H7ClO	chloro(cyclopropyl)methanol	13	6	InChI=1S/C4H7ClO/c5-4(6)3-1-2-3/h3-4,6H,1-2H2	InChIKey=JLPJFODEFACQPR-UHFFFAOYSA-N	145.4	Pred	-36.7	Pred	N		4	7	0	0	0	1	0	0	0	0	1	0	0	0	0	-107.285	-106.594	-71.184	-34.584	2.699	40.362	78.22	116.137	154.035	191.863	229.581	267.17	304.627	341.936
NNC(C=C)Cl	4901	106.553	C3H7ClN2	(1-chloroallyl)hydrazine	13	6	InChI=1S/C3H7ClN2/c1-2-3(4)6-5/h2-3,6H,1,5H2	InChIKey=BBWKPCLNJQHESF-UHFFFAOYSA-N	142.15	Pred	-15.58	Pred	N		3	7	0	0	0	1	0	0	0	2	0	0	0	0	0	165.64	166.474	209.074	252.893	297.412	342.312	387.383	432.485	477.532	522.474	567.261	611.888	656.335	700.596
NNC1(CC1)Cl	4902	106.553	C3H7ClN2	(1-chlorocyclopropyl)hydrazine	13	6	InChI=1S/C3H7ClN2/c4-3(6-5)1-2-3/h6H,1-2,5H2	InChIKey=SPKBDNCYAIXUCZ-UHFFFAOYSA-N	137.11	Pred	12.24	Pred	N		3	7	0	0	0	1	0	0	0	2	0	0	0	0	0	193.034	193.914	238.895	285.15	332.124	379.469	426.976	474.508	521.976	569.332	616.526	663.554	710.395	757.046
NNCC(Cl)=C	4903	106.553	C3H7ClN2	(2-chloroallyl)hydrazine	13	6	InChI=1S/C3H7ClN2/c1-3(4)2-6-5/h6H,1-2,5H2	InChIKey=NRRHLLUAZIAKJG-UHFFFAOYSA-N	135.33	Pred	-17.06	Pred	N		3	7	0	0	0	1	0	0	0	2	0	0	0	0	0	171.034	171.876	214.837	259.065	304.028	349.396	394.945	440.547	486.102	531.555	576.868	622.018	666.993	711.788
NNC1CC1Cl	4904	106.553	C3H7ClN2	(2-chlorocyclopropyl)hydrazine	13	6	InChI=1S/C3H7ClN2/c4-2-1-3(2)6-5/h2-3,6H,1,5H2	InChIKey=MQXSRZQUJDNMSO-UHFFFAOYSA-N	154.5	Pred	3.25	Pred	N		3	7	0	0	0	1	0	0	0	2	0	0	0	0	0	212.599	213.465	257.735	303.36	349.757	396.574	443.579	490.627	537.635	584.535	631.284	677.875	724.286	770.514
NNCC=CCl	4905	106.553	C3H7ClN2	(3-chloroallyl)hydrazine	13	6	InChI=1S/C3H7ClN2/c4-2-1-3-6-5/h1-2,6H,3,5H2	InChIKey=HXJCTNREWWFDDS-UHFFFAOYSA-N	149.99	Pred	-7.46	Pred	N		3	7	0	0	0	1	0	0	0	2	0	0	0	0	0	181.705	182.545	225.473	269.713	314.724	360.165	405.806	451.512	497.18	542.755	588.191	633.471	678.575	723.502
SC(C#C)Cl	4906	106.567	C3H3ClS	1-chloroprop-2-yne-1-thiol	8	5	InChI=1S/C3H3ClS/c1-2-3(4)5/h1,3,5H	InChIKey=HMCXBZNFNNUPIJ-UHFFFAOYSA-N	127.89	Pred	-45.11	Pred	N		3	3	0	0	0	1	0	0	0	0	0	0	1	0	0	200.51	200.569	203.951	208.368	213.314	218.614	224.14	230.923	242.704	254.455	266.17	277.843	289.479	301.072
ClCC1=CS1	4907	106.567	C3H3ClS	2-(chloromethyl)thiirene	8	5	InChI=1S/C3H3ClS/c4-1-3-2-5-3/h2H,1H2	InChIKey=IPJLQUUERILTEW-UHFFFAOYSA-N	141.37	Pred	-18.94	Pred	N		3	3	0	0	0	1	0	0	0	0	0	0	1	0	0	219.951	220.02	223.952	229.079	234.848	241.021	247.479	255.214	267.971	280.718	293.428	306.114	318.762	331.368
ClC(S1)=C1C	4908	106.567	C3H3ClS	2-chloro-3-methylthiirene	8	5	InChI=1S/C3H3ClS/c1-2-3(4)5-2/h1H3	InChIKey=BMCRPPBOJSUXOA-UHFFFAOYSA-N	112.3	Pred	-21.17	Pred	N		3	3	0	0	0	1	0	0	0	0	0	0	1	0	0	224.366	224.432	228.09	232.896	238.33	244.172	250.293	257.696	270.123	282.545	294.931	307.294	319.618	331.906
SC(C#CCl)	4909	106.567	C3H3ClS	3-chloroprop-2-yne-1-thiol	8	5	InChI=1S/C3H3ClS/c4-2-1-3-5/h5H,3H2	InChIKey=HRPZVGIYTGISJL-UHFFFAOYSA-N	135.71	Pred	-5.76	Pred	N		3	3	0	0	0	1	0	0	0	0	0	0	1	0	0	222.87	222.927	226.348	230.847	235.927	241.379	247.093	254.079	266.073	278.056	290.003	301.914	313.798	325.64
CC(C)(CCl)C	4910	106.593	C5H11Cl	1-chloro-2,2-dimethylpropane	17	6	InChI=1S/C5H11Cl/c1-5(2,3)4-6/h4H2,1-3H3	InChIKey=JEKYMVBQWWZVHO-UHFFFAOYSA-N	84.3	Exp	-20	Exp	N		5	11	0	0	0	1	0	0	0	0	0	0	0	0	0	-18.644	-17.5	41.001	101.372	162.866	225.015	287.512	350.154	412.807	475.377	537.809	600.058	662.122	723.971
CC(CC)CCl	4911	106.593	C5H11Cl	1-chloro-2-methylbutane	17	6	InChI=1S/C5H11Cl/c1-3-5(2)4-6/h5H,3-4H2,1-2H3	InChIKey=IWAKWOFEHSYKSI-UHFFFAOYSA-N	97.98	Pred	-84.29	Pred	N		5	11	0	0	0	1	0	0	0	0	0	0	0	0	0	-23.916	-22.874	30.545	85.912	142.455	199.691	257.299	315.066	372.857	430.575	488.154	545.564	602.782	659.79
CC(CCCl)C	4912	106.593	C5H11Cl	1-chloro-3-methylbutane	17	6	InChI=1S/C5H11Cl/c1-5(2)3-4-6/h5H,3-4H2,1-2H3	InChIKey=CZHLPWNZCJEPJB-UHFFFAOYSA-N	98.9	Exp	-104.4	Exp	N		5	11	0	0	0	1	0	0	0	0	0	0	0	0	0	-41.611	-40.698	6.284	55.205	105.308	156.098	207.262	258.586	309.932	361.21	412.345	463.311	514.079	564.642
CCCCCCl	4913	106.593	C5H11Cl	1-chloropentane	17	6	InChI=1S/C5H11Cl/c1-2-3-4-5-6/h2-5H2,1H3	InChIKey=SQCZQTSHSZLZIQ-UHFFFAOYSA-N	107.8	Exp	-99	Exp	N		5	11	0	0	0	1	0	0	0	0	0	0	0	0	0	-38.087	-37.166	10.141	59.472	110.029	161.312	212.988	264.846	316.741	368.566	420.269	471.799	523.146	574.284
ClC(C)(CC)C	4914	106.593	C5H11Cl	2-chloro-2-methylbutane	17	6	InChI=1S/C5H11Cl/c1-4-5(2,3)6/h4H2,1-3H3	InChIKey=CRNIHJHMEQZAAS-UHFFFAOYSA-N	85.5	Exp	-73.5	Exp	N		5	11	0	0	0	1	0	0	0	0	0	0	0	0	0	-56.296	-55.314	-5.018	47.095	100.304	154.15	208.326	262.643	316.965	371.191	425.276	479.181	532.888	586.38
CC(C(C)Cl)C	4915	106.593	C5H11Cl	2-chloro-3-methylbutane	17	6	InChI=1S/C5H11Cl/c1-4(2)5(3)6/h4-5H,1-3H3	InChIKey=JMTRCXPSDMMAGM-UHFFFAOYSA-N	69.7	Pred	-100.05	Pred	N		5	11	0	0	0	1	0	0	0	0	0	0	0	0	0	-23.911	-22.81	33.431	91.544	150.784	210.688	270.941	331.342	391.755	452.088	512.272	572.289	632.104	691.711
CCCC(C)Cl	4916	106.593	C5H11Cl	2-chloropentane	17	6	InChI=1S/C5H11Cl/c1-3-4-5(2)6/h5H,3-4H2,1-2H3	InChIKey=NFRKUDYZEVQXTE-UHFFFAOYSA-N	99	Exp	-80	Exp	N		5	11	0	0	0	1	0	0	0	0	0	0	0	0	0	-23.914	-22.893	29.519	83.872	139.407	195.637	252.236	309.001	365.789	422.507	479.087	535.496	591.717	647.725
CCC(CC)Cl	4917	106.593	C5H11Cl	3-chloropentane	17	6	InChI=1S/C5H11Cl/c1-3-5(6)4-2/h5H,3-4H2,1-2H3	InChIKey=CXQSCYIVCSCSES-UHFFFAOYSA-N	97.5	Exp	-105	Exp	N		5	11	0	0	0	1	0	0	0	0	0	0	0	0	0	-46.656	-45.723	2.286	52.236	103.371	155.202	207.407	259.78	312.172	364.495	416.68	468.692	520.518	572.129
C=CBr	4920	106.95	C2H3Br	bromoethene	6	3	InChI=1S/C2H3Br/c1-2-3/h2H,1H2	InChIKey=INLLPKCGLOXCIV-UHFFFAOYSA-N	15.8	Exp	-137.8	Exp	N		2	3	0	0	1	0	0	0	0	0	0	0	0	0	0	79.895	79.912	84.177	90.472	97.14	104.059	111.15	118.356	125.64	132.968	140.33	147.702	155.081	162.461
O=S(=O)=C1NO1	4923	107.083	CHNO3S	3-sulfonyl-1,2-oxaziridine	7	6	InChI=1S/CHNO3S/c3-6(4)1-2-5-1/h2H	InChIKey=BTLSKPZHRKKBDD-UHFFFAOYSA-N	215.4	Pred	49.31	Pred	N		1	1	0	0	0	0	0	0	0	1	3	0	1	0	0	85.744	86.139	105.991	126.552	147.347	168.231	189.132	211.094	237.895	264.532	291.016	317.359	343.573	369.653
O=P(C)(C)CN	4924	107.093	C3H10NOP	(aminomethyl)dimethylphosphine oxide	16	6	InChI=1S/C3H10NOP/c1-6(2,5)3-4/h3-4H2,1-2H3	InChIKey=ICIFXJCUANDOQN-UHFFFAOYSA-N	164.31	Pred	-25.21	Pred	N		3	10	0	0	0	0	0	0	0	1	1	1	0	0	0	-167.15	-166.088	-111.507	-55.137	2.236	60.169	118.36	176.63	234.848	292.952	351.945	414.873	477.8	540.292
O=S1(NCC1)=O	4925	107.127	C2H5NO2S	1,2-thiazetidine 1,1-dioxide	11	6	InChI=1S/C2H5NO2S/c4-6(5)2-1-3-6/h3H,1-2H2	InChIKey=GNPXXOFTVXIOLF-UHFFFAOYSA-N	208.78	Pred	35.27	Pred	N		2	5	0	0	0	0	0	0	0	1	2	0	1	0	0	-144.056	-143.346	-106.776	-68.419	-29.17	10.552	50.528	91.691	137.761	183.683	229.43	275.004	320.394	365.609
OC(=O)C(N)S	4927	107.127	C2H5NO2S	2-amino-2-mercaptoacetic acid	11	6	InChI=1S/C2H5NO2S/c3-1(6)2(4)5/h1,6H,3H2,(H,4,5)	InChIKey=JZKPGTSXNSEOJH-UHFFFAOYSA-N	336.76	Pred	189.09	Pred	N		2	5	0	0	0	0	0	0	0	1	2	0	1	0	0	-221.896	-221.245	-187.932	-153.176	-117.711	-81.877	-45.853	-8.684	33.364	75.243	116.938	158.448	199.775	240.91
SCC[N+]([O-])=O	4928	107.127	C2H5NO2S	2-nitroethane-1-thiol	11	6	InChI=1S/C2H5NO2S/c4-3(5)1-2-6/h6H,1-2H2	InChIKey=JOGXYJKCOWWABM-UHFFFAOYSA-N	170.26	Pred	2.48	Pred	N		2	5	0	0	0	0	0	0	0	1	2	0	1	0	0	65.618	66.277	100.049	135.506	171.817	208.597	245.619	283.835	326.948	369.91	412.704	455.321	497.757	540.011
O=S(N)(C=C)=O	4929	107.127	C2H5NO2S	ethenesulfonamide	11	6	InChI=1S/C2H5NO2S/c1-2-6(3,4)5/h2H,1H2,(H2,3,4,5)	InChIKey=JOXWSDNHLSQKCC-UHFFFAOYSA-N	199	Pred	25.23	Pred	N		2	5	0	0	0	0	0	0	0	1	2	0	1	0	0	-147.253	-146.583	-112.419	-76.761	-40.383	-3.618	33.332	71.438	114.424	157.25	199.893	242.353	284.632	326.727
O=NSCCO	4930	107.127	C2H5NO2S	S-(2-hydroxyethyl) nitrothioite	11	6	InChI=1S/C2H5NO2S/c4-1-2-6-3-5/h4H,1-2H2	InChIKey=AVGNNQMFRRYDBY-UHFFFAOYSA-N	164.17	Pred	13.96	Pred	N		2	5	0	0	0	0	0	0	0	1	2	0	1	0	0	-17.182	-16.544	16.13	50.346	85.328	120.717	156.315	193.079	234.732	276.226	317.538	358.671	399.621	440.387
O=S(C)CCN	4931	107.171	C3H9NOS	2-(methylsulfinyl)ethan-1-amine	15	6	InChI=1S/C3H9NOS/c1-6(5)3-2-4/h2-4H2,1H3	InChIKey=PGAOVVJJOXMLCQ-UHFFFAOYSA-N	206.31	Pred	20.24	Pred	N		3	9	0	0	0	0	0	0	0	1	1	0	1	0	0	-14.134	-13.236	32.941	81.36	130.982	181.278	231.924	283.815	340.611	397.228	453.637	509.807	565.727	621.401
ONCCCS	4932	107.171	C3H9NOS	3-(hydroxyamino)propane-1-thiol	15	6	InChI=1S/C3H9NOS/c5-4-2-1-3-6/h4-6H,1-3H2	InChIKey=RAHZLXSVGQJPDX-UHFFFAOYSA-N	221.44	Pred	7.99	Pred	N		3	9	0	0	0	0	0	0	0	1	1	0	1	0	0	19.022	19.936	66.866	116.148	166.701	217.965	269.62	322.529	380.358	438.023	495.479	552.702	609.684	666.423
CN(C)S(C)=O	4933	107.171	C3H9NOS	N,N-dimethylmethanesulfinamide	15	6	InChI=1S/C3H9NOS/c1-4(2)6(3)5/h1-3H3	InChIKey=AQNQZLOSBFEYBX-UHFFFAOYSA-N	172.07	Pred	-15.15	Pred	N		3	9	0	0	0	0	0	0	0	1	1	0	1	0	0	-26.454	-25.536	21.615	70.976	121.524	172.725	224.275	277.051	334.721	392.213	449.474	506.502	563.281	619.803
N1CCSS1	4934	107.189	C2H5NS2	1,2,3-dithiazolidine	10	5	InChI=1S/C2H5NS2/c1-2-4-5-3-1/h3H,1-2H2	InChIKey=GMCZUVIOJIKTIC-UHFFFAOYSA-N	180.86	Pred	22.51	Pred	N		2	5	0	0	0	0	0	0	0	1	0	0	2	0	0	112.339	112.699	131.815	153.549	176.643	200.565	224.999	251.947	288.865	325.697	362.412	398.996	435.447	471.762
S1SCNC1	4935	107.189	C2H5NS2	1,2,4-dithiazolidine	10	5	InChI=1S/C2H5NS2/c1-3-2-5-4-1/h3H,1-2H2	InChIKey=WGKLFJKQSWDWHK-UHFFFAOYSA-N	180.86	Pred	22.51	Pred	N		2	5	0	0	0	0	0	0	0	1	0	0	2	0	0	100.197	100.561	119.752	141.547	164.698	188.675	213.175	240.177	277.163	314.053	350.832	387.477	423.989	460.372
CSC(=S)N	4936	107.189	C2H5NS2	methyl carbamodithioate	10	5	InChI=1S/C2H5NS2/c1-5-2(3)4/h1H3,(H2,3,4)	InChIKey=PLMHQXSIADFDIE-UHFFFAOYSA-N	183.6	Pred	14.54	Pred	N		2	5	0	0	0	0	0	0	0	1	0	0	2	0	0	99.3	99.608	115.919	134.492	154.206	174.609	195.445	218.722	251.939	285.031	317.986	350.794	383.456	415.971
NC(Cl)(F)(C#C)	4937	107.512	C3H3ClFN	1-chloro-1-fluoroprop-2-yn-1-amine	9	6	InChI=1S/C3H3ClFN/c1-2-3(4,5)6/h1H,6H2	InChIKey=NIBZXVXYGAXEJO-UHFFFAOYSA-N	88.61	Pred	-24.18	Pred	N		3	3	0	0	0	1	1	0	0	1	0	0	0	0	0	36.973	37.364	57.088	77.093	97.234	117.451	137.679	157.891	178.062	198.184	218.236	238.215	258.127	277.966
NC(Cl)(C#CF)	4938	107.512	C3H3ClFN	1-chloro-3-fluoroprop-2-yn-1-amine	9	6	InChI=1S/C3H3ClFN/c4-3(6)1-2-5/h3H,6H2	InChIKey=FJYWEEPRTURMRO-UHFFFAOYSA-N	119.95	Pred	5.83	Pred	N		3	3	0	0	0	1	1	0	0	1	0	0	0	0	0	84.866	85.242	104.383	123.862	143.543	163.343	183.188	203.046	222.889	242.696	262.444	282.136	301.767	321.33
ClC(F)C1=CN1	4939	107.512	C3H3ClFN	2-(chlorofluoromethyl)-1H-azirine	9	6	InChI=1S/C3H3ClFN/c4-3(5)2-1-6-2/h1,3,6H	InChIKey=WTGVMWCJZGZRRV-UHFFFAOYSA-N	113.93	Pred	-20.36	Pred	N		3	3	0	0	0	1	1	0	0	1	0	0	0	0	0	165.993	166.383	186.281	206.68	227.348	248.163	269.04	289.918	310.775	331.578	352.322	372.994	393.595	414.128
FC(N1)=C1CCl	4940	107.512	C3H3ClFN	2-(chloromethyl)-3-fluoro-1H-azirine	9	6	InChI=1S/C3H3ClFN/c4-1-2-3(5)6-2/h6H,1H2	InChIKey=DOSLGYROLXNKOA-UHFFFAOYSA-N	138.39	Pred	0.54	Pred	N		3	3	0	0	0	1	1	0	0	1	0	0	0	0	0	197.672	198.035	216.464	235.375	254.553	273.878	293.26	312.657	332.036	351.367	370.635	389.842	408.98	428.039
ClC(N1)=C1CF	4941	107.512	C3H3ClFN	2-chloro-3-(fluoromethyl)-1H-azirine	9	6	InChI=1S/C3H3ClFN/c4-3-2(1-5)6-3/h6H,1H2	InChIKey=QBWSYRSINOYDSQ-UHFFFAOYSA-N	111.2	Pred	-7.4	Pred	N		3	3	0	0	0	1	1	0	0	1	0	0	0	0	0	204.943	205.313	224.23	243.667	263.414	283.327	303.32	323.334	343.335	363.297	383.199	403.043	422.815	442.519
NC(F)(C#CCl)	4942	107.512	C3H3ClFN	3-chloro-1-fluoroprop-2-yn-1-amine	9	6	InChI=1S/C3H3ClFN/c4-2-1-3(5)6/h3H,6H2	InChIKey=XTAHUERQXLMRJC-UHFFFAOYSA-N	105.05	Pred	1.48	Pred	N		3	3	0	0	0	1	1	0	0	1	0	0	0	0	0	86.075	86.456	105.684	125.332	145.227	165.262	185.368	205.495	225.608	245.693	265.718	285.693	305.608	325.449
ClCON1CC1	4954	107.537	C3H6ClNO	1-(chloromethoxy)aziridine	12	6	InChI=1S/C3H6ClNO/c4-3-6-5-1-2-5/h1-3H2	InChIKey=GRANCMTWENTWHY-UHFFFAOYSA-N	127.87	Pred	-21.05	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	136.005	136.754	175.009	214.38	254.357	294.649	335.062	375.484	415.839	456.086	496.196	536.142	575.932	615.555
ClCN1CCO1	4955	107.537	C3H6ClNO	2-(chloromethyl)-1,2-oxazetidine	12	6	InChI=1S/C3H6ClNO/c4-3-5-1-2-6-5/h1-3H2	InChIKey=MISTXPFPEDDXHA-UHFFFAOYSA-N	135.23	Pred	-18.49	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	109.82	110.571	149.03	188.725	229.1	269.827	310.702	351.608	392.456	433.211	473.827	514.289	554.602	594.743
ClC1N(OC)C1	4956	107.537	C3H6ClNO	2-chloro-1-methoxyaziridine	12	6	InChI=1S/C3H6ClNO/c1-6-5-2-3(5)4/h3H,2H2,1H3	InChIKey=YNMCDBSFRUIDON-UHFFFAOYSA-N	108.37	Pred	-28.87	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	134.553	135.292	173.095	211.951	251.377	291.088	330.91	370.729	410.475	450.103	489.585	528.912	568.075	607.067
ClC1N(O)CC1	4957	107.537	C3H6ClNO	2-chloroazetidin-1-ol	12	6	InChI=1S/C3H6ClNO/c4-3-1-2-5(3)6/h3,6H,1-2H2	InChIKey=BHHCUOZICUZVEZ-UHFFFAOYSA-N	243.56	Pred	33.14	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	51.792	52.563	91.986	132.539	173.707	215.186	256.793	298.405	339.965	381.411	422.715	463.879	504.875	545.709
ClCC(NC)=O	4958	107.537	C3H6ClNO	2-chloro-N-methylacetamide	12	6	InChI=1S/C3H6ClNO/c1-5-3(6)2-4/h2H2,1H3,(H,5,6)	InChIKey=HOZLOOPIXHWKCI-UHFFFAOYSA-N	242.7	Pred	50.05	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	-147.148	-146.428	-109.627	-71.816	-33.428	5.266	44.091	82.934	121.721	160.411	198.967	237.376	275.633	313.728
ClC(C(N)=O)C	4959	107.537	C3H6ClNO	2-chloropropanamide	12	6	InChI=1S/C3H6ClNO/c1-2(4)3(5)6/h2H,1H3,(H2,5,6)	InChIKey=OEZPDHRXGCLGKB-UHFFFAOYSA-N	227.42	Pred	39.45	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	-185.873	-185.136	-147.631	-109.164	-70.158	-30.873	8.526	47.941	87.297	126.547	165.656	204.628	243.44	282.095
CN1C(Cl)CO1	4960	107.537	C3H6ClNO	3-chloro-2-methyl-1,2-oxazetidine	12	6	InChI=1S/C3H6ClNO/c1-5-3(4)2-6-5/h3H,2H2,1H3	InChIKey=LMUIZROBURXSGO-UHFFFAOYSA-N	115.98	Pred	-26.24	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	94.103	94.873	134.235	174.741	215.871	257.323	298.904	340.497	382.023	423.444	464.724	505.847	546.813	587.608
ClC1CN(O)C1	4961	107.537	C3H6ClNO	3-chloroazetidin-1-ol	12	6	InChI=1S/C3H6ClNO/c4-3-1-5(6)2-3/h3,6H,1-2H2	InChIKey=FFWPILKKTNHJSF-UHFFFAOYSA-N	243.56	Pred	33.14	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	50.519	51.294	90.871	131.592	172.938	214.598	256.385	298.184	339.925	381.561	423.057	464.403	505.582	546.603
ClC1NOCC1	4962	107.537	C3H6ClNO	3-chloroisoxazolidine	12	6	InChI=1S/C3H6ClNO/c4-3-1-2-6-5-3/h3,5H,1-2H2	InChIKey=KSFGQZXLGRHJDV-UHFFFAOYSA-N	150.87	Pred	-1.37	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	-2.727	-1.946	38.038	79.32	121.329	163.729	206.297	248.912	291.494	333.983	376.345	418.566	460.629	502.539
ClCCC(N)=O	4963	107.537	C3H6ClNO	3-chloropropanamide	12	6	InChI=1S/C3H6ClNO/c4-2-1-3(5)6/h1-2H2,(H2,5,6)	InChIKey=JQDXZJYAUSVHDH-UHFFFAOYSA-N	248.22	Pred	52.31	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	-178.355	-177.618	-139.929	-101.215	-61.923	-22.33	17.394	57.143	96.842	136.439	175.906	215.227	254.403	293.414
CN1CC(Cl)O1	4964	107.537	C3H6ClNO	4-chloro-2-methyl-1,2-oxazetidine	12	6	InChI=1S/C3H6ClNO/c1-5-2-3(4)6-5/h3H,2H2,1H3	InChIKey=FGMIMILTJJPYPU-UHFFFAOYSA-N	115.98	Pred	-26.24	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	96.81	97.574	136.616	176.813	217.639	258.79	300.072	341.369	382.605	423.729	464.718	505.548	546.222	586.729
ClC1CNOC1	4965	107.537	C3H6ClNO	4-chloroisoxazolidine	12	6	InChI=1S/C3H6ClNO/c4-3-1-5-6-2-3/h3,5H,1-2H2	InChIKey=CACTZFXWDCBVTP-UHFFFAOYSA-N	150.87	Pred	-1.37	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	14.118	14.882	54.142	94.729	136.062	177.797	219.718	261.69	303.637	345.492	387.226	428.822	470.268	511.555
ClC1ONCC1	4966	107.537	C3H6ClNO	5-chloroisoxazolidine	12	6	InChI=1S/C3H6ClNO/c4-3-1-2-5-6-3/h3,5H,1-2H2	InChIKey=YDCBHVGRAWHVAL-UHFFFAOYSA-N	150.87	Pred	-1.37	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	-7.919	-7.138	32.932	74.318	116.446	158.969	201.674	244.426	287.149	329.786	372.296	414.668	456.893	498.948
ClC(C=C)NO	4967	107.537	C3H6ClNO	N-(1-chloroallyl)hydroxylamine	12	6	InChI=1S/C3H6ClNO/c1-2-3(4)5-6/h2-3,5-6H,1H2	InChIKey=IYXVCHOZBDTCQE-UHFFFAOYSA-N	181.57	Pred	-15.3	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	26.538	27.264	64.218	102.136	140.598	179.344	218.208	257.079	295.893	334.607	373.19	411.624	449.899	488.019
CN(O)C(Cl)=C	4968	107.537	C3H6ClNO	N-(1-chlorovinyl)-N-methylhydroxylamine	12	6	InChI=1S/C3H6ClNO/c1-3(4)5(2)6/h6H,1H2,2H3	InChIKey=FKKXNDDKUVEJJJ-UHFFFAOYSA-N	222.45	Pred	10.14	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	40.53	41.246	77.553	114.746	152.42	190.332	228.326	266.309	304.213	342.004	379.644	417.136	454.458	491.616
ClC(NOC)=C	4969	107.537	C3H6ClNO	N-(1-chlorovinyl)-O-methylhydroxylamine	12	6	InChI=1S/C3H6ClNO/c1-3(4)5-6-2/h5H,1H2,2H3	InChIKey=AKALSEOQQFLXNC-UHFFFAOYSA-N	97.61	Pred	-58.58	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	64.194	64.924	102.075	140.177	178.807	217.705	256.703	295.708	334.64	373.457	412.14	450.67	489.039	527.234
ClC(CNO)=C	4970	107.537	C3H6ClNO	N-(2-chloroallyl)hydroxylamine	12	6	InChI=1S/C3H6ClNO/c1-3(4)2-5-6/h5-6H,1-2H2	InChIKey=ZHUPIYGPMMAAEH-UHFFFAOYSA-N	175.25	Pred	-16.62	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	26.85	27.572	64.474	102.369	140.82	179.564	218.429	257.31	296.131	334.855	373.445	411.887	450.179	488.306
ClC=CN(O)C	4971	107.537	C3H6ClNO	N-(2-chlorovinyl)-N-methylhydroxylamine	12	6	InChI=1S/C3H6ClNO/c1-5(6)3-2-4/h2-3,6H,1H3	InChIKey=AHLAQPBVSUMSAM-UHFFFAOYSA-N	234.63	Pred	19.02	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	44.399	45.124	82.038	119.88	158.244	196.868	235.599	274.326	312.985	351.536	389.94	428.204	466.302	504.233
ClC=CNOC	4972	107.537	C3H6ClNO	N-(2-chlorovinyl)-O-methylhydroxylamine	12	6	InChI=1S/C3H6ClNO/c1-6-5-3-2-4/h2-3,5H,1H3	InChIKey=XXHMTSLYMATDGP-UHFFFAOYSA-N	113.23	Pred	-48.7	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	68.705	69.436	106.603	144.772	183.505	222.539	261.699	300.868	339.978	378.987	417.857	456.586	495.153	533.557
CC(NCCl)=O	4973	107.537	C3H6ClNO	N-(chloromethyl)acetamide	12	6	InChI=1S/C3H6ClNO/c1-3(6)5-2-4/h2H2,1H3,(H,5,6)	InChIKey=OOUSUFKQKJONBC-UHFFFAOYSA-N	242.7	Pred	50.05	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	-162.527	-161.818	-125.552	-88.295	-50.47	-12.345	25.899	64.163	102.37	140.472	178.436	216.256	253.919	291.422
ClCN(O)C=C	4974	107.537	C3H6ClNO	N-(chloromethyl)-N-vinylhydroxylamine	12	6	InChI=1S/C3H6ClNO/c1-2-5(6)3-4/h2,6H,1,3H2	InChIKey=SEBOFGNWKLLHBG-UHFFFAOYSA-N	248.89	Pred	24.84	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	53.377	54.114	91.617	130.076	169.059	208.313	247.661	287.012	326.292	365.463	404.488	443.364	482.082	520.633
ClCNOC=C	4975	107.537	C3H6ClNO	N-(chloromethyl)-O-vinylhydroxylamine	12	6	InChI=1S/C3H6ClNO/c1-2-6-5-3-4/h2,5H,1,3H2	InChIKey=KYLPQOXRGXSZSQ-UHFFFAOYSA-N	131.67	Pred	-41.66	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	80.815	81.544	118.727	156.965	195.788	234.921	274.183	313.465	352.688	391.818	430.808	469.651	508.338	546.865
NOC(C=C)Cl	4976	107.537	C3H6ClNO	O-(1-chloroallyl)hydroxylamine	12	6	InChI=1S/C3H6ClNO/c1-2-3(4)6-5/h2-3H,1,5H2	InChIKey=PMLJMKFOQOCGJX-UHFFFAOYSA-N	123.25	Pred	-36.32	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	47.048	47.784	85.273	123.747	162.775	202.1	241.548	281.016	320.428	359.741	398.918	437.951	476.831	515.551
CNOC(Cl)=C	4977	107.537	C3H6ClNO	O-(1-chlorovinyl)-N-methylhydroxylamine	12	6	InChI=1S/C3H6ClNO/c1-3(4)6-5-2/h5H,1H2,2H3	InChIKey=JHQKQNICWOGTCD-UHFFFAOYSA-N	97.61	Pred	-58.58	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	64.598	65.305	101.293	138.261	175.768	213.553	251.455	289.362	327.206	364.941	402.541	439.989	477.283	514.406
NOCC(Cl)=C	4978	107.537	C3H6ClNO	O-(2-chloroallyl)hydroxylamine	12	6	InChI=1S/C3H6ClNO/c1-3(4)2-6-5/h1-2,5H2	InChIKey=BIQPBWPHTUELQA-UHFFFAOYSA-N	116.19	Pred	-37.86	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	59.812	60.557	98.349	137.149	176.524	216.196	256.003	295.827	335.597	375.264	414.802	454.189	493.431	532.506
CNOC=CCl	4979	107.537	C3H6ClNO	O-(2-chlorovinyl)-N-methylhydroxylamine	12	6	InChI=1S/C3H6ClNO/c1-5-6-3-2-4/h2-3,5H,1H3	InChIKey=BIXCZHSFCTYIEU-UHFFFAOYSA-N	113.23	Pred	-48.7	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	69.906	70.623	107.23	144.862	183.074	221.599	260.253	298.931	337.555	376.075	414.47	452.711	490.801	528.729
NOCC=CCl	4980	107.537	C3H6ClNO	O-(3-chloroallyl)hydroxylamine	12	6	InChI=1S/C3H6ClNO/c4-2-1-3-6-5/h1-2H,3,5H2	InChIKey=XGNHRRHYGMFKAQ-UHFFFAOYSA-N	131.35	Pred	-28.11	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	64.356	65.074	101.669	139.29	177.501	216.027	254.687	293.369	332.007	370.543	408.951	447.216	485.325	523.279
C=CNOCCl	4981	107.537	C3H6ClNO	O-(chloromethyl)-N-vinylhydroxylamine	12	6	InChI=1S/C3H6ClNO/c1-2-5-6-3-4/h2,5H,1,3H2	InChIKey=TYWVJJVHNIFFBJ-UHFFFAOYSA-N	131.67	Pred	-41.66	Pred	N		3	6	0	0	0	1	0	0	0	1	1	0	0	0	0	75.899	76.626	113.608	151.625	190.213	229.106	268.119	307.141	346.112	384.976	423.701	462.28	500.708	538.965
NC(C(C)C)Cl	4982	107.581	C4H10ClN	1-chloro-2-methylpropan-1-amine	16	6	InChI=1S/C4H10ClN/c1-3(2)4(5)6/h3-4H,6H2,1-2H3	InChIKey=UFAQYUCWFSXDGO-UHFFFAOYSA-N	109.99	Pred	-52.29	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	-10.526	-9.487	43.602	98.371	154.13	210.439	267.017	323.679	380.302	436.812	493.137	549.272	605.195	660.884
NC(C)(CCl)C	4983	107.581	C4H10ClN	1-chloro-2-methylpropan-2-amine	16	6	InChI=1S/C4H10ClN/c1-4(2,6)3-5/h3,6H2,1-2H3	InChIKey=VLIVAHJJXAHKFO-UHFFFAOYSA-N	127.52	Pred	-30.96	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	14.882	15.921	69.06	123.839	179.568	235.822	292.313	348.877	405.391	461.775	517.983	573.978	629.756	685.297
NC(CCC)Cl	4984	107.581	C4H10ClN	1-chlorobutan-1-amine	16	6	InChI=1S/C4H10ClN/c1-2-3-4(5)6/h4H,2-3,6H2,1H3	InChIKey=AQCUBEYTIHFGDF-UHFFFAOYSA-N	124.08	Pred	-40.68	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	-13.855	-12.839	39.25	93.096	147.985	203.459	259.221	315.089	370.927	426.657	482.224	537.591	592.756	647.69
NC(CC)CCl	4985	107.581	C4H10ClN	1-chlorobutan-2-amine	16	6	InChI=1S/C4H10ClN/c1-2-4(6)3-5/h4H,2-3,6H2,1H3	InChIKey=YCUCPTDUZDXFNU-UHFFFAOYSA-N	136.55	Pred	-37.03	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	23.803	24.829	77.528	132.003	187.531	243.656	300.07	356.59	413.082	469.472	525.691	581.714	637.534	693.12
CN(C(C)Cl)C	4986	107.581	C4H10ClN	1-chloro-N,N-dimethylethan-1-amine	16	6	InChI=1S/C4H10ClN/c1-4(5)6(2)3/h4H,1-3H3	InChIKey=GVWMHLCBIUIASU-UHFFFAOYSA-N	84	Pred	-77.77	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	42.91	43.942	96.764	151.315	206.884	263.016	319.42	375.917	432.367	488.701	544.857	600.81	656.543	712.042
CCNC(C)Cl	4987	107.581	C4H10ClN	1-chloro-N-ethylethan-1-amine	16	6	InChI=1S/C4H10ClN/c1-3-6-4(2)5/h4,6H,3H2,1-2H3	InChIKey=KADMCYKJNHOMOS-UHFFFAOYSA-N	105.73	Pred	-61.33	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	37.825	38.864	91.966	146.853	202.787	259.309	316.12	373.036	429.92	486.691	543.292	599.695	655.879	711.84
CNC(CC)Cl	4988	107.581	C4H10ClN	1-chloro-N-methylpropan-1-amine	16	6	InChI=1S/C4H10ClN/c1-3-4(5)6-2/h4,6H,3H2,1-2H3	InChIKey=MAQAHCBWMBGMBK-UHFFFAOYSA-N	105.73	Pred	-61.33	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	41.015	42.029	94.129	148.022	202.978	258.529	314.37	370.315	426.233	482.042	537.679	593.123	648.35	703.347
CNC(CCl)C	4989	107.581	C4H10ClN	1-chloro-N-methylpropan-2-amine	16	6	InChI=1S/C4H10ClN/c1-4(3-5)6-2/h4,6H,3H2,1-2H3	InChIKey=VYTMOKLIWOBZCH-UHFFFAOYSA-N	118.6	Pred	-57.58	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	44.052	45.081	97.834	152.382	207.989	264.188	320.684	377.281	433.849	490.31	546.598	602.694	658.574	714.225
NCC(C)(C)Cl	4990	107.581	C4H10ClN	2-chloro-2-methylpropan-1-amine	16	6	InChI=1S/C4H10ClN/c1-4(2,5)3-6/h3,6H2,1-2H3	InChIKey=LOUHLMICRIPPTD-UHFFFAOYSA-N	101.95	Pred	-38.43	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	6.438	7.484	60.835	115.831	171.8	228.305	285.069	341.911	398.713	455.394	511.895	568.196	624.282	680.132
NCC(CC)Cl	4991	107.581	C4H10ClN	2-chlorobutan-1-amine	16	6	InChI=1S/C4H10ClN/c1-2-4(5)3-6/h4H,2-3,6H2,1H3	InChIKey=HLAMOBDUIXITIY-UHFFFAOYSA-N	124.08	Pred	-40.68	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	22.562	23.581	75.819	129.826	184.885	240.543	296.489	352.546	408.574	464.496	520.253	575.824	631.174	686.305
NC(C)(CC)Cl	4992	107.581	C4H10ClN	2-chlorobutan-2-amine	16	6	InChI=1S/C4H10ClN/c1-3-4(2,5)6/h3,6H2,1-2H3	InChIKey=PHSBBIQCKBTNQN-UHFFFAOYSA-N	101.95	Pred	-38.43	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	-25.483	-24.439	28.953	83.962	139.912	196.388	253.112	309.906	366.657	423.279	479.72	535.959	591.975	647.766
CN(CCCl)C	4993	107.581	C4H10ClN	2-chloro-N,N-dimethylethan-1-amine	16	6	InChI=1S/C4H10ClN/c1-6(2)4-3-5/h3-4H2,1-2H3	InChIKey=WQMAANNAZKNUDL-UHFFFAOYSA-N	110	Exp	-62.19	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	65.582	66.592	118.347	171.918	226.563	281.812	337.352	392.998	448.616	504.123	559.459	614.595	669.515	724.206
CCNCCCl	4994	107.581	C4H10ClN	2-chloro-N-ethylethan-1-amine	16	6	InChI=1S/C4H10ClN/c1-2-6-4-3-5/h6H,2-4H2,1H3	InChIKey=CKMRQPQTHYMMPY-UHFFFAOYSA-N	132.49	Pred	-46.02	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	49.819	50.833	102.787	156.614	211.551	267.118	323.004	379.008	434.995	490.886	546.617	602.151	657.479	712.579
CNCC(C)Cl	4995	107.581	C4H10ClN	2-chloro-N-methylpropan-1-amine	16	6	InChI=1S/C4H10ClN/c1-4(5)3-6-2/h4,6H,3H2,1-2H3	InChIKey=WEPXZYDSHSYQMK-UHFFFAOYSA-N	105.73	Pred	-61.33	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	36.222	37.244	89.517	143.593	198.738	254.489	310.539	366.7	422.838	478.865	534.728	590.398	645.847	701.076
CNC(C)(C)Cl	4996	107.581	C4H10ClN	2-chloro-N-methylpropan-2-amine	16	6	InChI=1S/C4H10ClN/c1-4(2,5)6-3/h6H,1-3H3	InChIKey=ALYLVFHALFHDSJ-UHFFFAOYSA-N	82.94	Pred	-59.28	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	16.212	17.251	70.398	125.198	180.965	237.27	293.826	350.459	407.042	463.499	519.775	575.848	631.698	687.313
NCC(CCl)C	4997	107.581	C4H10ClN	3-chloro-2-methylpropan-1-amine	16	6	InChI=1S/C4H10ClN/c1-4(2-5)3-6/h4H,2-3,6H2,1H3	InChIKey=IHYMTVGUOZKLFK-UHFFFAOYSA-N	136.55	Pred	-37.03	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	29.261	30.294	83.11	137.718	193.379	249.64	306.199	362.866	419.508	476.041	532.408	588.58	644.544	700.279
NCCC(C)Cl	4998	107.581	C4H10ClN	3-chlorobutan-1-amine	16	6	InChI=1S/C4H10ClN/c1-4(5)2-3-6/h4H,2-3,6H2,1H3	InChIKey=FDPARAUDZWSHOH-UHFFFAOYSA-N	124.08	Pred	-40.68	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	18.116	19.142	71.704	126.053	181.456	237.457	293.756	350.162	406.545	462.82	518.93	574.845	630.553	686.033
NC(C(C)Cl)C	4999	107.581	C4H10ClN	3-chlorobutan-2-amine	16	6	InChI=1S/C4H10ClN/c1-3(5)4(2)6/h3-4H,6H2,1-2H3	InChIKey=UJXUKUWNANDRDH-UHFFFAOYSA-N	109.99	Pred	-52.29	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	6.716	7.75	60.733	115.421	171.107	227.355	283.87	340.471	397.045	453.495	509.77	565.845	621.708	677.342
CNCCCCl	5000	107.581	C4H10ClN	3-chloro-N-methylpropan-1-amine	16	6	InChI=1S/C4H10ClN/c1-6-4-2-3-5/h6H,2-4H2,1H3	InChIKey=QLHYVFSGYNVMPW-UHFFFAOYSA-N	132.49	Pred	-46.02	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	51.971	52.983	104.84	158.585	213.445	268.95	324.777	380.729	436.663	492.5	548.18	603.671	658.951	714.008
NCCCCCl	5001	107.581	C4H10ClN	4-chlorobutan-1-amine	16	6	InChI=1S/C4H10ClN/c5-3-1-2-4-6/h1-4,6H2	InChIKey=OEOOQMSPHMFXJL-UHFFFAOYSA-N	150.02	Pred	-25.6	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	32.594	33.582	84.277	136.835	190.497	244.788	299.394	354.123	408.845	463.458	517.921	572.192	626.255	680.1
NC(CCCl)C	5002	107.581	C4H10ClN	4-chlorobutan-2-amine	16	6	InChI=1S/C4H10ClN/c1-4(6)2-3-5/h4H,2-3,6H2,1H3	InChIKey=GCAMQFBODZNEGE-UHFFFAOYSA-N	136.55	Pred	-37.03	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	25.294	26.309	78.463	132.397	187.377	242.947	298.809	354.777	410.72	466.551	522.214	577.69	632.949	687.984
CN(CC)CCl	5003	107.581	C4H10ClN	N-(chloromethyl)-N-methylethanamine	16	6	InChI=1S/C4H10ClN/c1-3-6(2)4-5/h3-4H2,1-2H3	InChIKey=RBIMSIJWXIIZEV-UHFFFAOYSA-N	111.68	Pred	-62.19	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	59.889	60.898	112.796	166.473	221.207	276.529	332.142	387.86	443.54	499.109	554.508	609.706	664.688	719.437
ClCNCCC	5004	107.581	C4H10ClN	N-(chloromethyl)propan-1-amine	16	6	InChI=1S/C4H10ClN/c1-2-3-6-4-5/h6H,2-4H2,1H3	InChIKey=PARBAUNUZJLFNX-UHFFFAOYSA-N	132.49	Pred	-46.02	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	8.924	9.912	60.612	113.166	166.812	221.081	275.662	330.357	385.04	439.619	494.032	548.257	602.27	656.06
ClCNC(C)C	5005	107.581	C4H10ClN	N-(chloromethyl)propan-2-amine	16	6	InChI=1S/C4H10ClN/c1-4(2)6-3-5/h4,6H,3H2,1-2H3	InChIKey=YSRBMYNPIBUFKL-UHFFFAOYSA-N	118.6	Pred	-57.58	Pred	N		4	10	0	0	0	1	0	0	0	1	0	0	0	0	0	5.891	6.894	58.203	111.286	165.405	220.107	275.094	330.181	385.236	440.177	494.947	549.52	603.879	657.999
O=P(C#CF)O	5008	108.008	C2H2FO2P	(fluoroethynyl)phosphinic acid	8	6	InChI=1S/C2H2FO2P/c3-1-2-6(4)5/h6H,(H,4,5)	InChIKey=OCIGUPXSHGKIOR-UHFFFAOYSA-N	200.36	Pred	29.99	Pred	N		2	2	0	0	0	0	1	0	0	0	2	1	0	0	0	-427.555	-427.255	-411.92	-396.265	-380.456	-364.568	-348.644	-332.719	-316.804	-300.901	-283.967	-262.928	-241.7	-220.719
PC(C#C)(F)F	5010	108.028	C3H3F2P	(1,1-difluoroprop-2-yn-1-yl)phosphane	9	6	InChI=1S/C3H3F2P/c1-2-3(4,5)6/h1H,6H2	InChIKey=HSWBAVBZZUYTAO-UHFFFAOYSA-N	48.1	Pred	-76.61	Pred	N		3	3	0	0	0	0	2	0	0	0	0	1	0	0	0	-177.197	-176.949	-163.999	-150.554	-136.82	-122.906	-108.883	-94.802	-80.692	-66.579	-51.394	-32.1	-12.598	6.677
PC(F)C#CF	5011	108.028	C3H3F2P	(1,3-difluoroprop-2-yn-1-yl)phosphane	9	6	InChI=1S/C3H3F2P/c4-2-1-3(5)6/h3H,6H2	InChIKey=UBSWBNAQRZYXGU-UHFFFAOYSA-N	67.77	Pred	-50.02	Pred	N		3	3	0	0	0	0	2	0	0	0	0	1	0	0	0	-83.338	-83.096	-70.571	-57.487	-44.068	-30.428	-16.653	-2.801	11.099	25.015	40.01	59.121	78.445	97.547
FC(PC#C)F	5012	108.028	C3H3F2P	(difluoromethyl)(ethynyl)phosphane	9	6	InChI=1S/C3H3F2P/c1-2-6-3(4)5/h1,3,6H	InChIKey=JNIVTICRNMCOLU-UHFFFAOYSA-N	36.01	Pred	-97.04	Pred	N		3	3	0	0	0	0	2	0	0	0	0	1	0	0	0	-190.802	-190.556	-177.86	-164.627	-151.082	-137.343	-123.478	-109.542	-95.569	-81.58	-66.52	-47.342	-27.948	-8.786
FCPC#CF	5013	108.028	C3H3F2P	(fluoroethynyl)(fluoromethyl)phosphane	9	6	InChI=1S/C3H3F2P/c4-1-2-6-3-5/h6H,3H2	InChIKey=NGLLTRRQCHGRGT-UHFFFAOYSA-N	61.27	Pred	-52.6	Pred	N		3	3	0	0	0	0	2	0	0	0	0	1	0	0	0	-93.368	-93.126	-80.607	-67.527	-54.105	-40.461	-26.675	-12.801	1.124	15.067	30.094	49.245	68.614	87.754
FC1(F)C=CP1	5014	108.028	C3H3F2P	2,2-difluoro-1,2-dihydrophosphete	9	6	InChI=1S/C3H3F2P/c4-3(5)1-2-6-3/h1-2,6H	InChIKey=NZLOUYUHAVAHAN-UHFFFAOYSA-N	36.68	Pred	-91.53	Pred	N		3	3	0	0	0	0	2	0	0	0	0	1	0	0	0	-212.963	-212.675	-197.791	-182.211	-166.234	-150.009	-133.636	-117.177	-100.678	-84.154	-66.558	-44.849	-22.921	-1.226
FC1C(F)=CP1	5015	108.028	C3H3F2P	2,3-difluoro-1,2-dihydrophosphete	9	6	InChI=1S/C3H3F2P/c4-2-1-6-3(2)5/h1,3,6H	InChIKey=JEPATZYJFXWKII-UHFFFAOYSA-N	48.21	Pred	-93.85	Pred	N		3	3	0	0	0	0	2	0	0	0	0	1	0	0	0	-169.546	-169.255	-154.205	-138.415	-122.198	-105.714	-89.065	-72.322	-55.529	-38.712	-20.82	1.198	23.429	45.431
FC1C=C(F)P1	5016	108.028	C3H3F2P	2,4-difluoro-1,2-dihydrophosphete	9	6	InChI=1S/C3H3F2P/c4-2-1-3(5)6-2/h1-2,6H	InChIKey=RZIMWNIXUAXNFW-UHFFFAOYSA-N	48.21	Pred	-93.85	Pred	N		3	3	0	0	0	0	2	0	0	0	0	1	0	0	0	-173.433	-173.148	-158.236	-142.596	-126.529	-110.197	-93.697	-77.109	-60.463	-43.793	-26.047	-4.177	17.906	39.768
FC1=C(CP1)F	5017	108.028	C3H3F2P	3,4-difluoro-1,2-dihydrophosphete	9	6	InChI=1S/C3H3F2P/c4-2-1-6-3(2)5/h6H,1H2	InChIKey=DRHOAQNZKCUIPE-UHFFFAOYSA-N	53.48	Pred	-83.93	Pred	N		3	3	0	0	0	0	2	0	0	0	0	1	0	0	0	-174.074	-173.788	-158.864	-143.221	-127.157	-110.831	-94.341	-77.761	-61.122	-44.459	-26.718	-4.855	17.222	39.084
O=P(O)(C=C)O	5019	108.033	C2H5O3P	vinylphosphonic acid	11	6	InChI=1S/C2H5O3P/c1-2-6(3,4)5/h2H,1H2,(H2,3,4,5)	InChIKey=ZTWTYVWXUKTLCP-UHFFFAOYSA-N	264.3	Pred	43	Exp	N		2	5	0	0	0	0	0	0	0	0	3	1	0	0	0	-712.893	-712.233	-678.71	-644.404	-609.713	-574.84	-539.905	-504.988	-470.137	-435.388	-399.684	-359.969	-320.154	-280.685
O=PC(F)CC	5021	108.052	C3H6FOP	(1-fluoropropyl)(oxo)phosphane	12	6	InChI=1S/C3H6FOP/c1-2-3(4)6-5/h3H,2H2,1H3	InChIKey=FHRMSDPTTIKBOQ-UHFFFAOYSA-N	96.52	Pred	-77.47	Pred	N		3	6	0	0	0	0	1	0	0	0	1	1	0	0	0	-462.551	-461.966	-431.96	-401.014	-369.679	-338.284	-307.016	-276.004	-245.314	-214.994	-183.992	-149.252	-114.683	-80.711
FC(POC)=C	5023	108.052	C3H6FOP	(1-fluorovinyl)(methoxy)phosphane	12	6	InChI=1S/C3H6FOP/c1-3(4)6-5-2/h6H,1H2,2H3	InChIKey=BWJZXFDTXGKGKS-UHFFFAOYSA-N	57.94	Pred	-103.66	Pred	N		3	6	0	0	0	0	1	0	0	0	1	1	0	0	0	-306.161	-305.58	-275.522	-244.397	-212.665	-180.592	-148.343	-116.035	-83.727	-51.474	-18.229	19.056	56.446	93.522
O=P(C)C(F)=C	5024	108.052	C3H6FOP	(1-fluorovinyl)(methyl)phosphine oxide	12	6	InChI=1S/C3H6FOP/c1-3(4)6(2)5/h6H,1H2,2H3	InChIKey=BYTHEBUDCZTHLI-UHFFFAOYSA-N	100.43	Pred	-84.87	Pred	N		3	6	0	0	0	0	1	0	0	0	1	1	0	0	0	-392.505	-391.905	-361.121	-329.217	-296.678	-263.773	-230.682	-197.51	-164.333	-131.199	-97.076	-58.905	-20.619	17.355
O=PCC(F)C	5026	108.052	C3H6FOP	(2-fluoropropyl)(oxo)phosphane	12	6	InChI=1S/C3H6FOP/c1-3(4)2-6-5/h3H,2H2,1H3	InChIKey=YQIHFQPQFLOOAI-UHFFFAOYSA-N	96.52	Pred	-77.47	Pred	N		3	6	0	0	0	0	1	0	0	0	1	1	0	0	0	-469.275	-468.708	-439.465	-409.272	-378.699	-348.059	-317.557	-287.315	-257.389	-227.846	-197.612	-163.651	-129.855	-96.662
FC=CPOC	5028	108.052	C3H6FOP	(2-fluorovinyl)(methoxy)phosphane	12	6	InChI=1S/C3H6FOP/c1-5-6-3-2-4/h2-3,6H,1H3	InChIKey=WUIBMGSPZNCELX-UHFFFAOYSA-N	74.5	Pred	-93.51	Pred	N		3	6	0	0	0	0	1	0	0	0	1	1	0	0	0	-284.253	-283.665	-253.498	-222.2	-190.251	-157.927	-125.408	-92.817	-60.215	-27.66	5.886	43.472	81.18	118.571
O=P(C)C=CF	5029	108.052	C3H6FOP	(2-fluorovinyl)(methyl)phosphine oxide	12	6	InChI=1S/C3H6FOP/c1-6(5)3-2-4/h2-3,6H,1H3	InChIKey=XBQIXZLBQXLURC-UHFFFAOYSA-N	115.98	Pred	-75.01	Pred	N		3	6	0	0	0	0	1	0	0	0	1	1	0	0	0	-374.735	-374.14	-343.328	-311.34	-278.682	-245.627	-212.366	-179.018	-145.655	-112.336	-78.008	-39.647	-1.156	37.016
O=PCCCF	5031	108.052	C3H6FOP	(3-fluoropropyl)(oxo)phosphane	12	6	InChI=1S/C3H6FOP/c4-2-1-3-6-5/h1-3H2	InChIKey=TWDMOFYAAWHCMZ-UHFFFAOYSA-N	110.91	Pred	-65.76	Pred	N		3	6	0	0	0	0	1	0	0	0	1	1	0	0	0	-438.837	-438.268	-408.893	-378.474	-347.609	-316.648	-285.792	-255.175	-224.875	-194.932	-164.302	-129.938	-95.734	-62.123
O=P(CF)C=C	5033	108.052	C3H6FOP	(fluoromethyl)(vinyl)phosphine oxide	12	6	InChI=1S/C3H6FOP/c1-2-6(5)3-4/h2,6H,1,3H2	InChIKey=KRZIQIJKJPPZLG-UHFFFAOYSA-N	106.95	Pred	-75.99	Pred	N		3	6	0	0	0	0	1	0	0	0	1	1	0	0	0	-337.214	-336.62	-305.842	-273.85	-241.156	-208.055	-174.731	-141.312	-107.873	-74.469	-40.056	-1.603	36.981	75.252
O=P1(CF)CC1	5034	108.052	C3H6FOP	1-(fluoromethyl)phosphirane 1-oxide	12	6	InChI=1S/C3H6FOP/c4-3-6(5)1-2-6/h1-3H2	InChIKey=QTLILAFIZVXHCW-UHFFFAOYSA-N	115.23	Pred	-68.03	Pred	N		3	6	0	0	0	0	1	0	0	0	1	1	0	0	0	-292.005	-291.438	-262.068	-231.466	-200.167	-168.474	-136.569	-104.585	-72.585	-40.632	-7.675	29.325	66.444	103.252
FC1CP1OC	5035	108.052	C3H6FOP	2-fluoro-1-methoxyphosphirane	12	6	InChI=1S/C3H6FOP/c1-5-6-2-3(6)4/h3H,2H2,1H3	InChIKey=IDYWDKGYZZZTTN-UHFFFAOYSA-N	69.75	Pred	-82.31	Pred	N		3	6	0	0	0	0	1	0	0	0	1	1	0	0	0	-240.297	-239.71	-209.293	-177.723	-145.498	-112.904	-80.115	-47.256	-14.389	18.427	52.245	90.095	128.071	165.723
O=P1(C)C(F)C1	5036	108.052	C3H6FOP	2-fluoro-1-methylphosphirane 1-oxide	12	6	InChI=1S/C3H6FOP/c1-6(5)2-3(6)4/h3H,2H2,1H3	InChIKey=ALADESHQMURUJF-UHFFFAOYSA-N	108.39	Pred	-72.14	Pred	N		3	6	0	0	0	0	1	0	0	0	1	1	0	0	0	-214.723	-214.179	-186.067	-156.941	-127.227	-97.179	-66.958	-36.67	-6.38	23.855	55.089	90.355	125.748	160.816
O=P1C(F)CC1	5038	108.052	C3H6FOP	2-fluorophosphetane 1-oxide	12	6	InChI=1S/C3H6FOP/c4-3-1-2-6(3)5/h3,6H,1-2H2	InChIKey=CLTNJHQBHKDRPJ-UHFFFAOYSA-N	112.74	Pred	-64.45	Pred	N		3	6	0	0	0	0	1	0	0	0	1	1	0	0	0	-341.889	-341.237	-307.565	-272.5	-236.65	-200.353	-163.807	-127.153	-90.477	-53.828	-16.171	25.536	67.361	108.883
O=P1CC(F)C1	5040	108.052	C3H6FOP	3-fluorophosphetane 1-oxide	12	6	InChI=1S/C3H6FOP/c4-3-1-6(5)2-3/h3,6H,1-2H2	InChIKey=LEROSBOGVMWKCR-UHFFFAOYSA-N	112.74	Pred	-64.45	Pred	N		3	6	0	0	0	0	1	0	0	0	1	1	0	0	0	-352.174	-351.516	-317.592	-282.277	-246.18	-209.632	-172.851	-135.962	-99.048	-62.169	-24.285	17.648	59.705	101.449
PCCCP	5041	108.061	C3H10P2	1,3-bis(phosphaneyl)propane	15	5	InChI=1S/C3H10P2/c4-2-1-3-5/h1-5H2	InChIKey=PKYIOXGHYZJCRH-UHFFFAOYSA-N	121.41	Pred	-64.81	Pred	N		3	10	0	0	0	0	0	0	0	0	0	2	0	0	0	47.542	48.285	87.078	128.015	170.201	213.13	256.473	300.019	343.63	387.211	432.86	486.664	540.771	594.314
CP(C)CP	5042	108.061	C3H10P2	dimethyl(phosphaneylmethyl)phosphane	15	5	InChI=1S/C3H10P2/c1-5(2)3-4/h3-4H2,1-2H3	InChIKey=MSRKCBXOAVTDSL-UHFFFAOYSA-N	102.1	Pred	-79.32	Pred	N		3	10	0	0	0	0	0	0	0	0	0	2	0	0	0	35.212	35.952	74.592	115.148	156.799	199.098	241.746	284.559	327.413	370.217	415.079	468.079	521.38	574.117
CC(C)(P)P	5043	108.061	C3H10P2	propane-2,2-diylbis(phosphane)	15	5	InChI=1S/C3H10P2/c1-3(2,4)5/h4-5H2,1-2H3	InChIKey=PANKGCGFRQKGCF-UHFFFAOYSA-N	97.77	Pred	-70.5	Pred	N		3	10	0	0	0	0	0	0	0	0	0	2	0	0	0	92.331	93.122	134.348	177.491	221.737	266.617	311.851	357.237	402.651	448.016	495.42	550.964	606.802	662.074
O=P(C)(C)CO	5044	108.077	C3H9O2P	(hydroxymethyl)dimethylphosphine oxide	15	6	InChI=1S/C3H9O2P/c1-6(2,5)3-4/h4H,3H2,1-2H3	InChIKey=RQOKIVVUNQCMJS-UHFFFAOYSA-N	187.24	Pred	-29.74	Pred	N		3	9	0	0	0	0	0	0	0	0	2	1	0	0	0	-371.539	-370.61	-322.82	-273.511	-223.367	-172.771	-121.963	-71.113	-20.315	30.358	81.945	137.476	193.036	248.185
CP(OC)OC	5045	108.077	C3H9O2P	dimethyl methylphosphonite	15	6	InChI=1S/C3H9O2P/c1-4-6(3)5-2/h1-3H3	InChIKey=ZXMSTCRBSAVFDO-UHFFFAOYSA-N	91.1	Pred	-75.99	Pred	N		3	9	0	0	0	0	0	0	0	0	2	1	0	0	0	-361.474	-360.591	-315.063	-268.005	-220.088	-171.709	-123.12	-74.47	-25.872	22.606	71.997	125.344	178.712	231.664
CP(O)OCC	5046	108.077	C3H9O2P	ethyl hydrogen methylphosphonite	15	6	InChI=1S/C3H9O2P/c1-3-5-6(2)4/h4H,3H2,1-2H3	InChIKey=GZBQGSURWYXEQF-UHFFFAOYSA-N	169.57	Pred	-33.78	Pred	N		3	9	0	0	0	0	0	0	0	0	2	1	0	0	0	-441.431	-440.498	-392.627	-343.217	-292.959	-242.238	-191.306	-140.326	-89.389	-38.579	13.155	68.828	124.538	179.835
O=P(C)OCC	5047	108.077	C3H9O2P	ethyl methylphosphinate	15	6	InChI=1S/C3H9O2P/c1-3-5-6(2)4/h6H,3H2,1-2H3	InChIKey=DYMNYAUKLJWAIE-UHFFFAOYSA-N	130.62	Pred	-57.38	Pred	N		3	9	0	0	0	0	0	0	0	0	2	1	0	0	0	-430.569	-429.64	-381.734	-332.128	-281.565	-230.466	-179.118	-127.684	-76.288	-24.993	27.226	83.399	139.603	195.401
O=P(O)(C)CC	5048	108.077	C3H9O2P	ethyl(methyl)phosphinic acid	15	6	InChI=1S/C3H9O2P/c1-3-6(2,4)5/h3H2,1-2H3,(H,4,5)	InChIKey=NXHKQBCTZHECQF-UHFFFAOYSA-N	202.06	Pred	-25.41	Pred	N		3	9	0	0	0	0	0	0	0	0	2	1	0	0	0	-472.365	-471.428	-423.37	-373.769	-323.305	-272.376	-221.23	-170.023	-118.868	-67.824	-15.867	40.042	95.985	151.511
O=P(OC)(C)C	5050	108.077	C3H9O2P	methyl dimethylphosphinate	15	6	InChI=1S/C3H9O2P/c1-5-6(2,3)4/h1-3H3	InChIKey=HAXBLJDZJKJLHZ-UHFFFAOYSA-N	128.51	Pred	-66.18	Pred	N		3	9	0	0	0	0	0	0	0	0	2	1	0	0	0	-433.229	-432.304	-385.002	-336.148	-286.433	-236.252	-185.849	-135.39	-84.976	-34.682	16.526	71.683	126.871	181.649
O=P(CC)OC	5051	108.077	C3H9O2P	methyl ethylphosphinate	15	6	InChI=1S/C3H9O2P/c1-3-6(4)5-2/h6H,3H2,1-2H3	InChIKey=UKYDHJFIABBUJB-UHFFFAOYSA-N	130.62	Pred	-57.38	Pred	N		3	9	0	0	0	0	0	0	0	0	2	1	0	0	0	-404.743	-403.806	-355.69	-305.866	-255.073	-203.752	-152.164	-100.491	-48.85	2.684	55.15	111.57	168.021	224.067
CCP(O)OC	5052	108.077	C3H9O2P	methyl hydrogen ethylphosphonite	15	6	InChI=1S/C3H9O2P/c1-3-6(4)5-2/h4H,3H2,1-2H3	InChIKey=IOUCBORLVPPCKY-UHFFFAOYSA-N	169.57	Pred	-33.78	Pred	N		3	9	0	0	0	0	0	0	0	0	2	1	0	0	0	-398.089	-397.195	-351.434	-304.132	-255.97	-207.338	-158.486	-109.575	-60.709	-11.959	37.703	91.321	144.974	198.211
O=P(CCC)O	5053	108.077	C3H9O2P	propylphosphinic acid	15	6	InChI=1S/C3H9O2P/c1-2-3-6(4)5/h6H,2-3H2,1H3,(H,4,5)	InChIKey=DGLXNOJGOHKWTN-UHFFFAOYSA-N	203.89	Pred	-16.69	Pred	N		3	9	0	0	0	0	0	0	0	0	2	1	0	0	0	-464.771	-463.829	-415.345	-365.151	-313.986	-262.284	-210.326	-158.274	-106.25	-54.33	-1.483	55.327	112.167	168.601
CCCP(O)O	5054	108.077	C3H9O2P	propylphosphonous acid	15	6	InChI=1S/C3H9O2P/c1-2-3-6(4)5/h4-5H,2-3H2,1H3	InChIKey=MWBOOFOIEFTTHB-UHFFFAOYSA-N	237.34	Pred	5.3	Pred	N		3	9	0	0	0	0	0	0	0	0	2	1	0	0	0	-453.258	-452.378	-407.165	-360.409	-312.786	-264.699	-216.393	-168.028	-119.705	-71.5	-22.376	30.707	83.819	136.527
CP(C)C(F)C	5055	108.096	C4H10FP	(1-fluoroethyl)dimethylphosphane	16	6	InChI=1S/C4H10FP/c1-4(5)6(2)3/h4H,1-3H3	InChIKey=KUURVGZVTYDIJF-UHFFFAOYSA-N	51.42	Pred	-111.37	Pred	N		4	10	0	0	0	0	1	0	0	0	0	1	0	0	0	-211.431	-210.57	-166.135	-119.954	-72.749	-24.944	23.174	71.421	119.68	167.864	217.003	270.116	323.288	376.068
CPC(F)CC	5056	108.096	C4H10FP	(1-fluoropropyl)(methyl)phosphane	16	6	InChI=1S/C4H10FP/c1-3-4(5)6-2/h4,6H,3H2,1-2H3	InChIKey=GLTHSIHPOHAPDS-UHFFFAOYSA-N	50.38	Pred	-110.99	Pred	N		4	10	0	0	0	0	1	0	0	0	0	1	0	0	0	-210.508	-209.64	-164.801	-118.082	-70.256	-21.784	27.034	76.003	124.995	173.925	223.811	277.675	331.601	385.135
CP(C)CCF	5057	108.096	C4H10FP	(2-fluoroethyl)dimethylphosphane	16	6	InChI=1S/C4H10FP/c1-6(2)4-3-5/h3-4H2,1-2H3	InChIKey=CEZHYUWLTHLUIO-UHFFFAOYSA-N	66.8	Pred	-99.38	Pred	N		4	10	0	0	0	0	1	0	0	0	0	1	0	0	0	-183.704	-182.847	-138.716	-92.747	-45.696	1.986	50.002	98.168	146.359	194.484	243.561	296.627	349.742	402.472
CPCC(F)C	5058	108.096	C4H10FP	(2-fluoropropyl)(methyl)phosphane	16	6	InChI=1S/C4H10FP/c1-4(5)3-6-2/h4,6H,3H2,1-2H3	InChIKey=SQVFLRJDKAOUSW-UHFFFAOYSA-N	50.38	Pred	-110.99	Pred	N		4	10	0	0	0	0	1	0	0	0	0	1	0	0	0	-220.831	-219.968	-175.426	-128.978	-81.415	-33.208	15.347	64.058	112.788	161.454	211.074	264.681	318.339	371.605
CPCCCF	5059	108.096	C4H10FP	(3-fluoropropyl)(methyl)phosphane	16	6	InChI=1S/C4H10FP/c1-6-4-2-3-5/h6H,2-4H2,1H3	InChIKey=NKBQWIZGONNIIB-UHFFFAOYSA-N	65.79	Pred	-98.99	Pred	N		4	10	0	0	0	0	1	0	0	0	0	1	0	0	0	-187.353	-186.49	-141.832	-95.19	-47.375	1.122	49.992	99.035	148.113	197.13	247.111	301.085	355.116	408.758
FCPCCC	5060	108.096	C4H10FP	(fluoromethyl)(propyl)phosphane	16	6	InChI=1S/C4H10FP/c1-2-3-6-4-5/h6H,2-4H2,1H3	InChIKey=VYOYRKAFUGPTTD-UHFFFAOYSA-N	65.79	Pred	-98.99	Pred	N		4	10	0	0	0	0	1	0	0	0	0	1	0	0	0	-191.132	-190.248	-144.624	-97.04	-48.288	1.145	50.958	100.937	150.954	200.918	251.84	306.758	361.734	416.326
CCPC(F)C	5061	108.096	C4H10FP	ethyl(1-fluoroethyl)phosphane	16	6	InChI=1S/C4H10FP/c1-3-6-4(2)5/h4,6H,3H2,1-2H3	InChIKey=RIIKRQARGIEXOX-UHFFFAOYSA-N	50.38	Pred	-110.99	Pred	N		4	10	0	0	0	0	1	0	0	0	0	1	0	0	0	-203.146	-202.307	-159.067	-113.945	-67.715	-20.838	26.381	73.763	121.161	168.496	216.792	269.072	321.399	373.351
CCPCCF	5062	108.096	C4H10FP	ethyl(2-fluoroethyl)phosphane	16	6	InChI=1S/C4H10FP/c1-2-6-4-3-5/h6H,2-4H2,1H3	InChIKey=QSZQIJGHGCLBPC-UHFFFAOYSA-N	65.79	Pred	-98.99	Pred	N		4	10	0	0	0	0	1	0	0	0	0	1	0	0	0	-171.708	-170.847	-126.417	-80.01	-32.428	15.843	64.481	113.298	162.15	210.949	260.709	314.46	368.269	421.7
CP(CF)CC	5063	108.096	C4H10FP	ethyl(fluoromethyl)(methyl)phosphane	16	6	InChI=1S/C4H10FP/c1-3-6(2)4-5/h3-4H2,1-2H3	InChIKey=CYODHLJYSIJRKX-UHFFFAOYSA-N	66.8	Pred	-99.38	Pred	N		4	10	0	0	0	0	1	0	0	0	0	1	0	0	0	-180.765	-179.898	-135.229	-88.737	-41.164	7.033	55.575	104.259	152.971	201.615	251.219	304.809	358.459	411.717
SC(F)(F)(C#C)	5064	108.106	C3H2F2S	1,1-difluoroprop-2-yne-1-thiol	8	6	InChI=1S/C3H2F2S/c1-2-3(4,5)6/h1,6H	InChIKey=GNGLWMCUQNTCSQ-UHFFFAOYSA-N	71.88	Pred	-67.13	Pred	N		3	2	0	0	0	0	2	0	0	0	0	0	1	0	0	-168.399	-168.29	-162.436	-155.704	-148.53	-141.081	-133.442	-124.582	-110.742	-96.948	-83.196	-69.489	-55.822	-42.199
SC(F)(C#CF)	5065	108.106	C3H2F2S	1,3-difluoroprop-2-yne-1-thiol	8	6	InChI=1S/C3H2F2S/c4-2-1-3(5)6/h3,6H	InChIKey=YIGMHIJOYHCNDQ-UHFFFAOYSA-N	90.9	Pred	-40.72	Pred	N		3	2	0	0	0	0	2	0	0	0	0	0	1	0	0	-90.065	-89.964	-84.756	-78.616	-71.999	-65.072	-57.925	-49.542	-36.164	-22.814	-9.502	3.777	17.015	30.218
FC(F)C1=CS1	5066	108.106	C3H2F2S	2-(difluoromethyl)thiirene	8	6	InChI=1S/C3H2F2S/c4-3(5)2-1-6-2/h1,3H	InChIKey=GSOFARBINSTIPJ-UHFFFAOYSA-N	67.9	Pred	-62.26	Pred	N		3	2	0	0	0	0	2	0	0	0	0	0	1	0	0	-129.658	-129.547	-123.576	-116.504	-108.855	-100.838	-92.576	-83.051	-68.522	-54.01	-39.534	-25.097	-10.692	3.683
FC(S1)=C1CF	5067	108.106	C3H2F2S	2-fluoro-3-(fluoromethyl)thiirene	8	6	InChI=1S/C3H2F2S/c4-1-2-3(5)6-2/h1H2	InChIKey=KZKSEKSICKOEJJ-UHFFFAOYSA-N	80.81	Pred	-44.73	Pred	N		3	2	0	0	0	0	2	0	0	0	0	0	1	0	0	-76.002	-75.906	-70.743	-64.487	-57.642	-50.415	-42.922	-34.156	-20.377	-6.608	7.134	20.843	34.525	48.175
O=S1OCCO1	5068	108.111	C2H4O3S	1,3,2-dioxathiolane 2-oxide	10	6	InChI=1S/C2H4O3S/c3-6-4-1-2-5-6/h1-2H2	InChIKey=WDXYVJKNSMILOQ-UHFFFAOYSA-N	173	Exp	-11	Exp	N		2	4	0	0	0	0	0	0	0	0	3	0	1	0	0	-370.469	-369.864	-338.849	-306.228	-272.807	-238.951	-204.858	-169.568	-129.355	-89.269	-49.323	-9.525	30.128	69.629
O=C(S(=O)O)C	5069	108.111	C2H4O3S	1-oxoethane-1-sulfinic acid	10	6	InChI=1S/C2H4O3S/c1-2(3)6(4)5/h1H3,(H,4,5)	InChIKey=HDOUSZUZPWOCBL-UHFFFAOYSA-N	257.4	Pred	43.26	Pred	N		2	4	0	0	0	0	0	0	0	0	3	0	1	0	0	-367.093	-366.532	-338.106	-308.489	-278.318	-247.863	-217.272	-185.55	-148.948	-112.511	-76.239	-40.132	-4.188	31.603
O=CCS(=O)O	5070	108.111	C2H4O3S	2-oxoethane-1-sulfinic acid	10	6	InChI=1S/C2H4O3S/c3-1-2-6(4)5/h1H,2H2,(H,4,5)	InChIKey=GPIFJZBDHMKDSK-UHFFFAOYSA-N	267.2	Pred	42.16	Pred	Y	(Schomburg et al. 2002)	2	4	0	0	0	0	0	0	0	0	3	0	1	0	0	-371.674	-371.143	-344.138	-315.876	-287.032	-257.882	-228.585	-198.145	-162.832	-127.67	-92.678	-57.848	-23.177	11.332
C=CS(=O)(=O)O	5071	108.111	C2H4O3S	ethenesulfonic acid	10	6	InChI=1S/C2H4O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)	InChIKey=NLVXSWCKKBEXTG-UHFFFAOYSA-N	233.98	Pred	35.58	Pred	N		2	4	0	0	0	0	0	0	0	0	3	0	1	0	0	-373.377	-372.825	-344.655	-315.207	-285.165	-254.81	-224.295	-192.64	-156.106	-119.714	-83.489	-47.419	-11.514	24.239
O=S(OC=C)O	5072	108.111	C2H4O3S	vinyl hydrogen sulfite	10	6	InChI=1S/C2H4O3S/c1-2-5-6(3)4/h2H,1H2,(H,3,4)	InChIKey=RBBXSUBZFUWCAV-UHFFFAOYSA-N	240.03	Pred	23.46	Pred	N		2	4	0	0	0	0	0	0	0	0	3	0	1	0	0	-349.142	-348.587	-320.191	-290.589	-260.437	-230.005	-199.433	-167.733	-131.164	-94.747	-58.493	-22.409	13.512	49.277
O=S(C(N)=N)O	5073	108.115	CH4N2O2S	amino(imino)methanesulfinic acid	10	6	InChI=1S/CH4N2O2S/c2-1(3)6(4)5/h(H3,2,3)(H,4,5)	InChIKey=FYOWZTWVYZOZSI-UHFFFAOYSA-N	300.33	Pred	126	Exp	N		1	4	0	0	0	0	0	0	0	2	2	0	1	0	0	-112.557	-111.865	-76.78	-40.465	-3.621	33.462	70.624	108.86	151.905	194.737	237.35	279.74	321.923	363.9
O=S(O)\C=N\N	5074	108.115	CH4N2O2S	hydrazineylidenemethanesulfinic acid	10	6	InChI=1S/CH4N2O2S/c2-3-1-6(4)5/h1H,2H2,(H,4,5)	InChIKey=OUASGMIEWUEZBQ-UHFFFAOYSA-N	276.4	Pred	58.57	Pred	N		1	4	0	0	0	0	0	0	0	2	2	0	1	0	0	-58.767	-58.075	-22.965	13.395	50.302	87.462	124.71	163.039	206.18	249.123	291.835	334.339	376.631	418.723
F[Si](C#C)(O)F	5075	108.119	C2H2F2OSi	ethynyldifluorosilanol	8	6	InChI=1S/C2H2F2OSi/c1-2-6(3,4)5/h1,5H	InChIKey=KKSGZLHMAPJOSF-UHFFFAOYSA-N	81.11	Pred	-55.16	Pred	N		2	2	0	0	0	0	2	0	0	0	1	0	0	0	1	-896.907	-896.649	-883.621	-870.566	-857.533	-844.528	-831.561	-818.635	-805.748	-792.906	-780.101	-767.337	-754.605	-741.907
NC(NCF)=S	5076	108.134	C2H5FN2S	1-(fluoromethyl)thiourea	11	6	InChI=1S/C2H5FN2S/c3-1-5-2(4)6/h1H2,(H3,4,5,6)	InChIKey=ONCLBPZWSDUAED-UHFFFAOYSA-N	222.91	Pred	30.79	Pred	N		2	5	0	0	0	0	1	0	0	2	0	0	1	0	0	-56.209	-55.608	-24.752	7.73	41.06	74.859	108.917	144.181	184.362	224.412	264.294	304.014	343.564	382.939
NC(N(C)F)=S	5077	108.134	C2H5FN2S	1-fluoro-1-methylthiourea	11	6	InChI=1S/C2H5FN2S/c1-5(3)2(4)6/h1H3,(H2,4,6)	InChIKey=JSNVNWXYYFXKOB-UHFFFAOYSA-N	205.64	Pred	22.8	Pred	N		2	5	0	0	0	0	1	0	0	2	0	0	1	0	0	126.194	126.824	159.02	192.827	227.446	262.518	297.824	334.306	375.697	416.939	458.003	498.896	539.612	580.152
FNC(NC)=S	5078	108.134	C2H5FN2S	1-fluoro-3-methylthiourea	11	6	InChI=1S/C2H5FN2S/c1-4-2(6)5-3/h1H3,(H2,4,5,6)	InChIKey=NBIQSNUURIMILS-UHFFFAOYSA-N	207.9	Pred	18.26	Pred	N		2	5	0	0	0	0	1	0	0	2	0	0	1	0	0	149.082	149.708	182.051	216.093	251.021	286.451	322.143	359.045	400.86	442.542	484.067	525.422	566.599	607.602
CCSPC	5079	108.139	C3H9PS	(ethylthio)(methyl)phosphane	14	5	InChI=1S/C3H9PS/c1-3-5-4-2/h4H,3H2,1-2H3	InChIKey=GKSSJJONAVFGBN-UHFFFAOYSA-N	109.08	Pred	-75.08	Pred	N		3	9	0	0	0	0	0	0	0	0	0	1	1	0	0	-10.162	-9.566	21.695	55.353	90.349	126.145	162.414	200.043	242.685	285.256	328.789	376.31	423.896	471.111
S=P(C)(C)C	5080	108.139	C3H9PS	trimethylphosphine sulfide	14	5	InChI=1S/C3H9PS/c1-4(2,3)5/h1-3H3	InChIKey=KTFAZNVGJUIWJM-UHFFFAOYSA-N	97.03	Pred	-146.48	Pred	N		3	9	0	0	0	0	0	0	0	0	0	1	1	0	0	-105.49	-104.896	-73.75	-40.254	-5.45	30.14	66.2	103.616	146.044	188.403	231.725	279.031	326.417	373.43
O=S(CC)(C)=O	5081	108.155	C3H8O2S	(methylsulfonyl)ethane	14	6	InChI=1S/C3H8O2S/c1-3-6(2,4)5/h3H2,1-2H3	InChIKey=YBJCDTIWNDBNTM-UHFFFAOYSA-N	166.4	Pred	-8.04	Pred	Y	(Bingham et al. 2001)	3	8	0	0	0	0	0	0	0	0	2	0	1	0	0	-281.533	-280.679	-236.925	-191.053	-144.061	-96.442	-48.48	0.718	54.838	108.796	162.568	216.13	269.48	322.607
SCC(CO)O	5082	108.155	C3H8O2S	3-mercaptopropane-1,2-diol	14	6	InChI=1S/C3H8O2S/c4-1-3(5)2-6/h3-6H,1-2H2	InChIKey=PJUIMOJAAPLTRJ-UHFFFAOYSA-N	225.46	Pred	5.75	Pred	N		3	8	0	0	0	0	0	0	0	0	2	0	1	0	0	-280.747	-279.918	-237.331	-192.739	-147.091	-100.861	-54.325	-6.573	46.079	98.567	150.85	202.916	254.759	306.379
F[Si]1(CCC1)F	5083	108.163	C3H6F2Si	1,1-difluorosiletane	12	6	InChI=1S/C3H6F2Si/c4-6(5)2-1-3-6/h1-3H2	InChIKey=LMHRMNRFXFASEH-UHFFFAOYSA-N	-6.38	Pred	-77.39	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	0	0	1	-714.355	-713.77	-683.673	-652.462	-620.61	-588.393	-555.992	-523.513	-491.02	-458.564	-426.183	-393.884	-361.668	-329.558
F[Si]1(CC1F)C	5084	108.163	C3H6F2Si	1,2-difluoro-1-methylsilirane	12	6	InChI=1S/C3H6F2Si/c1-6(5)2-3(6)4/h3H,2H2,1H3	InChIKey=DIANMHSBLRKGMV-UHFFFAOYSA-N	-17.03	Pred	-80.86	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	0	0	1	-563.363	-562.807	-534.426	-505.117	-475.273	-445.139	-414.862	-384.536	-354.225	-323.972	-293.801	-263.723	-233.742	-203.872
F[Si]1(CC1)CF	5085	108.163	C3H6F2Si	1-fluoro-1-(fluoromethyl)silirane	12	6	InChI=1S/C3H6F2Si/c4-3-6(5)1-2-6/h1-3H2	InChIKey=FNXQMLXBGMWMKC-UHFFFAOYSA-N	-8.93	Pred	-76.37	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	0	0	1	-555.596	-555.048	-526.998	-497.935	-468.295	-438.324	-408.188	-377.988	-347.792	-317.645	-287.573	-257.592	-227.698	-197.916
F[Si](C)(C=C)F	5086	108.163	C3H6F2Si	difluoro(methyl)(vinyl)silane	12	6	InChI=1S/C3H6F2Si/c1-3-6(2,4)5/h3H,1H2,2H3	InChIKey=YWDNPUPJGIAAOW-UHFFFAOYSA-N	-5.04	Pred	-129.46	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	0	0	1	-728.418	-727.93	-702.877	-676.999	-650.647	-624.028	-597.274	-570.484	-543.706	-516.98	-490.343	-463.795	-437.347	-410.999
O=S1CSC1	5087	108.173	C2H4OS2	1,3-dithietane 1-oxide	9	5	InChI=1S/C2H4OS2/c3-5-1-4-2-5/h1-2H2	InChIKey=IWEQNMOZZAVUCY-UHFFFAOYSA-N	197.7	Pred	20.27	Pred	N		2	4	0	0	0	0	0	0	0	0	1	0	2	0	0	-0.415	-0.144	14.343	31.049	48.866	67.333	86.227	107.564	138.847	170.028	201.081	232.021	262.84	293.536
C(C(=S)S)O	5089	108.173	C2H4OS2	2-hydroxyethanedithioic acid	9	5	InChI=1S/C2H4OS2/c3-1-2(4)5/h3H,1H2,(H,4,5)	InChIKey=VAEMGHXAIBEXNI-UHFFFAOYSA-N	217.26	Pred	14.17	Pred	N		2	4	0	0	0	0	0	0	0	0	1	0	2	0	0	-42.902	-42.661	-29.943	-15.108	0.785	17.317	34.266	53.653	82.981	112.209	141.318	170.3	199.16	227.912
O=C(S)CS	5090	108.173	C2H4OS2	2-mercaptoethanethioic S-acid	9	5	InChI=1S/C2H4OS2/c3-2(5)1-4/h4H,1H2,(H,3,5)	InChIKey=PFVKCTWMDORJLX-UHFFFAOYSA-N	183.25	Pred	-22.34	Pred	N		2	4	0	0	0	0	0	0	0	0	1	0	2	0	0	-121.242	-121.014	-108.847	-94.64	-79.418	-63.59	-47.373	-28.73	-0.156	28.307	56.641	84.845	112.925	140.88
OCC1SS1	5091	108.173	C2H4OS2	dithiiran-3-ylmethanol	9	5	InChI=1S/C2H4OS2/c3-1-2-4-5-2/h2-3H,1H2	InChIKey=BXCFMSBBXCBULK-UHFFFAOYSA-N	194.35	Pred	24.15	Pred	N		2	4	0	0	0	0	0	0	0	0	1	0	2	0	0	-12.023	-11.781	1.068	16.149	32.369	49.286	66.657	86.505	116.317	146.048	175.672	205.189	234.593	263.891
CSC(=S)O	5092	108.173	C2H4OS2	S-methyl O-hydrogen carbonodithioate	9	5	InChI=1S/C2H4OS2/c1-5-2(3)4/h1H3,(H,3,4)	InChIKey=NYEBKUUITGFJAK-UHFFFAOYSA-N	219.84	Pred	13.9	Pred	N		2	4	0	0	0	0	0	0	0	0	1	0	2	0	0	-41.817	-41.592	-29.635	-15.618	-0.58	15.075	31.128	49.608	78.025	106.328	134.514	162.569	190.512	218.331
CSC(C)(CF)	5093	108.174	C4H9FS	(1-fluoropropan-2-yl)(methyl)sulfane	15	6	InChI=1S/C4H9FS/c1-4(3-5)6-2/h4H,3H2,1-2H3	InChIKey=CBVOTQOIBQVVDA-UHFFFAOYSA-N	80.53	Pred	-92.48	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-165.067	-164.336	-126.701	-86.773	-45.565	-3.595	38.817	82.547	131.255	179.862	228.311	276.587	324.665	372.55
CSC(F)(CC)	5094	108.174	C4H9FS	(1-fluoropropyl)(methyl)sulfane	15	6	InChI=1S/C4H9FS/c1-3-4(5)6-2/h4H,3H2,1-2H3	InChIKey=NOTNGCNAQYCCNS-UHFFFAOYSA-N	80.53	Pred	-92.48	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-177.599	-176.877	-139.63	-100.106	-59.307	-17.751	24.231	67.539	115.821	164	212.019	259.86	307.519	354.969
CSC(F)(C)(C)	5095	108.174	C4H9FS	(2-fluoropropan-2-yl)(methyl)sulfane	15	6	InChI=1S/C4H9FS/c1-4(2,5)6-3/h1-3H3	InChIKey=YZBIQFCXNORURP-UHFFFAOYSA-N	70.65	Pred	-86.66	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-204.308	-203.568	-165.427	-125.124	-83.63	-41.436	1.156	45.039	93.885	142.604	191.163	239.536	287.708	335.681
CSC(C(F)C)	5096	108.174	C4H9FS	(2-fluoropropyl)(methyl)sulfane	15	6	InChI=1S/C4H9FS/c1-4(5)3-6-2/h4H,3H2,1-2H3	InChIKey=PNTQYAHQJQRSPC-UHFFFAOYSA-N	80.53	Pred	-92.48	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-183.181	-182.48	-146.132	-107.506	-67.613	-26.98	14.085	56.46	103.812	151.058	198.136	245.046	291.755	338.271
CSC(CCF)	5097	108.174	C4H9FS	(3-fluoropropyl)(methyl)sulfane	15	6	InChI=1S/C4H9FS/c1-6-4-2-3-5/h2-4H2,1H3	InChIKey=LARDTLPKENKXQG-UHFFFAOYSA-N	95.29	Pred	-80.68	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-161.716	-160.998	-123.837	-84.327	-43.494	-1.881	40.187	83.58	131.963	180.245	228.38	276.333	324.106	371.677
C(F)SC(C)(C)	5098	108.174	C4H9FS	(fluoromethyl)(isopropyl)sulfane	15	6	InChI=1S/C4H9FS/c1-4(2)6-3-5/h4H,3H2,1-2H3	InChIKey=FHCPKVKIUQAQHG-UHFFFAOYSA-N	80.53	Pred	-92.48	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-163.624	-162.896	-125.387	-85.586	-44.507	-2.661	39.618	83.229	131.813	180.293	228.621	276.771	324.731	372.504
C(F)SC(CC)	5099	108.174	C4H9FS	(fluoromethyl)(propyl)sulfane	15	6	InChI=1S/C4H9FS/c1-2-3-6-4-5/h2-4H2,1H3	InChIKey=ZNUKZSBGRZZBEC-UHFFFAOYSA-N	95.29	Pred	-80.68	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-158.141	-157.434	-121.059	-82.323	-42.266	-1.418	39.891	82.529	130.163	177.694	225.078	272.297	319.324	366.157
SC(F)C(C)(C)	5100	108.174	C4H9FS	1-fluoro-2-methylpropane-1-thiol	15	6	InChI=1S/C4H9FS/c1-3(2)4(5)6/h3-4,6H,1-2H3	InChIKey=YLOWVHHPOLJWBB-UHFFFAOYSA-N	80.46	Pred	-98.97	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-186.445	-185.707	-147.677	-107.375	-65.812	-23.499	19.249	63.309	112.346	161.269	210.039	258.633	307.036	355.235
SC(C)(C)(CF)	5101	108.174	C4H9FS	1-fluoro-2-methylpropane-2-thiol	15	6	InChI=1S/C4H9FS/c1-4(2,6)3-5/h6H,3H2,1-2H3	InChIKey=XWXWCRWLONJBQS-UHFFFAOYSA-N	85.55	Pred	-81.28	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-185.193	-184.449	-146.038	-105.415	-63.56	-20.976	22.026	66.325	115.597	164.757	213.746	262.562	311.186	359.606
SC(F)(CCC)	5102	108.174	C4H9FS	1-fluorobutane-1-thiol	15	6	InChI=1S/C4H9FS/c1-2-3-4(5)6/h4,6H,2-3H2,1H3	InChIKey=OZIXLAYRMAFUHY-UHFFFAOYSA-N	95.22	Pred	-87.17	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-186.441	-185.705	-147.827	-107.61	-66.076	-23.761	19.004	63.106	112.191	161.173	210.008	258.67	307.143	355.426
SC(CF)(CC)	5103	108.174	C4H9FS	1-fluorobutane-2-thiol	15	6	InChI=1S/C4H9FS/c1-2-4(6)3-5/h4,6H,2-3H2,1H3	InChIKey=PYQZCGSRHBQWKQ-UHFFFAOYSA-N	95.22	Pred	-87.17	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-177.928	-177.189	-138.966	-98.387	-56.491	-13.806	29.335	73.804	123.263	172.622	221.83	270.866	319.715	368.363
SCC(F)(C)(C)	5104	108.174	C4H9FS	2-fluoro-2-methylpropane-1-thiol	15	6	InChI=1S/C4H9FS/c1-4(2,5)3-6/h6H,3H2,1-2H3	InChIKey=JWVWMNPYGFVTCU-UHFFFAOYSA-N	85.55	Pred	-81.28	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-206.622	-205.87	-166.988	-125.886	-83.565	-40.529	2.914	47.655	97.355	146.939	196.359	245.589	294.627	343.461
SC(C(F)CC)	5105	108.174	C4H9FS	2-fluorobutane-1-thiol	15	6	InChI=1S/C4H9FS/c1-2-4(5)3-6/h4,6H,2-3H2,1H3	InChIKey=RHIPBZNFYSYYID-UHFFFAOYSA-N	95.22	Pred	-87.17	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-187.406	-186.669	-148.507	-108.006	-66.196	-23.608	19.423	63.786	113.137	162.376	211.468	260.385	309.111	357.64
SC(F)(C)(CC)	5106	108.174	C4H9FS	2-fluorobutane-2-thiol	15	6	InChI=1S/C4H9FS/c1-3-4(2,5)6/h6H,3H2,1-2H3	InChIKey=UWBDYCYNWMZDIL-UHFFFAOYSA-N	85.55	Pred	-81.28	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-211.385	-210.638	-172.151	-131.451	-89.515	-46.857	-3.781	40.599	89.951	139.18	188.256	237.146	285.845	334.341
SCC(C)(CF)	5107	108.174	C4H9FS	3-fluoro-2-methylpropane-1-thiol	15	6	InChI=1S/C4H9FS/c1-4(2-5)3-6/h4,6H,2-3H2,1H3	InChIKey=PZKBOQPYQWAUOG-UHFFFAOYSA-N	95.22	Pred	-87.17	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-168.897	-168.148	-129.433	-88.373	-45.988	-2.825	40.791	85.739	135.671	185.501	235.177	284.683	333.997	383.119
SC(CC(F)C)	5108	108.174	C4H9FS	3-fluorobutane-1-thiol	15	6	InChI=1S/C4H9FS/c1-4(5)2-3-6/h4,6H,2-3H2,1H3	InChIKey=NLGFTMCYBGRNBV-UHFFFAOYSA-N	95.22	Pred	-87.17	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-194.124	-193.389	-155.366	-115.002	-73.331	-30.883	12.013	56.237	105.441	154.545	203.498	252.27	300.861	349.255
SC(C)(C(F)C)	5109	108.174	C4H9FS	3-fluorobutane-2-thiol	15	6	InChI=1S/C4H9FS/c1-3(5)4(2)6/h3-4,6H,1-2H3	InChIKey=OAKCFPJTVNQHMJ-UHFFFAOYSA-N	80.46	Pred	-98.97	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-192.821	-192.077	-153.736	-113.129	-71.25	-28.628	14.426	58.793	108.133	157.371	206.447	255.339	304.047	352.553
SC(CCCF)	5110	108.174	C4H9FS	4-fluorobutane-1-thiol	15	6	InChI=1S/C4H9FS/c5-3-1-2-4-6/h6H,1-4H2	InChIKey=KVWVWQWXNALEHJ-UHFFFAOYSA-N	109.64	Pred	-75.46	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-170.263	-169.518	-130.927	-89.886	-47.456	-4.2	39.536	84.622	134.71	184.711	234.571	284.257	333.766	383.083
SC(C)(CCF)	5111	108.174	C4H9FS	4-fluorobutane-2-thiol	15	6	InChI=1S/C4H9FS/c1-4(6)2-3-5/h4,6H,2-3H2,1H3	InChIKey=JWTHUWBKNZESSY-UHFFFAOYSA-N	95.22	Pred	-87.17	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-181.541	-180.819	-143.404	-103.652	-62.579	-20.726	21.579	65.215	113.837	162.359	210.727	258.921	306.935	354.741
C(C)SC(F)(C)	5112	108.174	C4H9FS	ethyl(1-fluoroethyl)sulfane	15	6	InChI=1S/C4H9FS/c1-3-6-4(2)5/h4H,3H2,1-2H3	InChIKey=PBPSYJMQHUWTCC-UHFFFAOYSA-N	80.53	Pred	-92.48	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-182.753	-182.036	-145.105	-105.886	-65.38	-24.116	17.588	60.612	108.622	156.525	204.276	251.852	299.238	346.427
C(C)SC(CF)	5113	108.174	C4H9FS	ethyl(2-fluoroethyl)sulfane	15	6	InChI=1S/C4H9FS/c1-2-6-4-3-5/h2-4H2,1H3	InChIKey=ZKTQZMZINWLMHI-UHFFFAOYSA-N	95.29	Pred	-80.68	Pred	N		4	9	0	0	0	0	1	0	0	0	0	0	1	0	0	-161.718	-160.998	-123.732	-84.095	-43.132	-1.374	40.848	84.405	132.955	181.405	229.708	277.841	325.789	373.538
S=C(S)NN	5114	108.177	CH4N2S2	hydrazinecarbodithioic acid	9	5	InChI=1S/CH4N2S2/c2-3-1(4)5/h2H2,(H2,3,4,5)	InChIKey=YNNGZCVDIREDDK-UHFFFAOYSA-N	212.96	Pred	33.45	Pred	N		1	4	0	0	0	0	0	0	0	2	0	0	2	0	0	183.841	184.22	203.784	225.518	248.317	271.738	295.545	321.746	357.843	393.798	429.576	465.189	500.642	535.93
C(=NS)NS	5115	108.177	CH4N2S2	N,N'-dimercaptoformimidamide	9	5	InChI=1S/CH4N2S2/c4-2-1-3-5/h1,4-5H,(H,2,3)	InChIKey=OXNLNDYXZBVKFB-UHFFFAOYSA-N	190.7	Pred	-25.7	Pred	N		1	4	0	0	0	0	0	0	0	2	0	0	2	0	0	144.032	144.394	163.374	184.485	206.639	229.381	252.481	277.956	313.315	348.509	383.522	418.368	453.031	487.526
C[Si](CF)(O)C	5116	108.187	C3H9FOSi	(fluoromethyl)dimethylsilanol	15	6	InChI=1S/C3H9FOSi/c1-6(2,5)3-4/h5H,3H2,1-2H3	InChIKey=ACTUQRULWCTKTO-UHFFFAOYSA-N	94.6	Pred	-69.37	Pred	N		3	9	0	0	0	0	1	0	0	0	1	0	0	0	1	-514.938	-514.076	-470.299	-425.36	-379.785	-333.886	-287.872	-241.861	-195.95	-150.182	-104.598	-59.207	-14.012	30.969
F[Si](CC)(O)C	5117	108.187	C3H9FOSi	ethylfluoro(methyl)silanol	15	6	InChI=1S/C3H9FOSi/c1-3-6(2,4)5/h5H,3H2,1-2H3	InChIKey=XUTQCDUQEJMUKH-UHFFFAOYSA-N	94.6	Pred	-69.37	Pred	N		3	9	0	0	0	0	1	0	0	0	1	0	0	0	1	-681.135	-680.271	-636.06	-590.595	-544.43	-497.9	-451.222	-404.526	-357.911	-311.425	-265.11	-218.983	-173.05	-127.313
F[Si](C)(OC)C	5118	108.187	C3H9FOSi	fluoro(methoxy)dimethylsilane	15	6	InChI=1S/C3H9FOSi/c1-5-6(2,3)4/h1-3H3	InChIKey=IYSWEDXJBQLAJY-UHFFFAOYSA-N	22.62	Pred	-109.68	Pred	N		3	9	0	0	0	0	1	0	0	0	1	0	0	0	1	-639.731	-638.868	-594.864	-549.597	-503.625	-457.277	-410.772	-364.248	-317.802	-271.486	-225.335	-179.371	-133.598	-88.031
CSSC(C)	5119	108.217	C3H8S2	1-ethyl-2-methyldisulfane	13	5	InChI=1S/C3H8S2/c1-3-5-4-2/h3H2,1-2H3	InChIKey=XLTBPTGNNLIKRW-UHFFFAOYSA-N	136.67	Pred	-57.32	Pred	Y	(Irwin et al. 2012, DNP 2017)(ref)(Bailey et al. 1961)	3	8	0	0	0	0	0	0	0	0	0	0	2	0	0	17.695	18.146	41.879	68.41	96.433	125.368	154.868	186.89	228.88	270.757	312.481	354.037	395.415	436.608
SCCSC	5120	108.217	C3H8S2	2-(methylthio)ethane-1-thiol	13	5	InChI=1S/C3H8S2/c1-5-3-2-4/h4H,2-3H2,1H3	InChIKey=SJJZGKUOHPJHDH-UHFFFAOYSA-N	150.07	Pred	-52.38	Pred	N		3	8	0	0	0	0	0	0	0	0	0	0	2	0	0	43.706	44.167	68.397	95.428	123.94	153.345	183.296	215.751	258.165	300.449	342.568	384.512	426.271	467.842
CSCSC	5121	108.217	C3H8S2	bis(methylthio)methane	13	5	InChI=1S/C3H8S2/c1-4-3-5-2/h3H2,1-2H3	InChIKey=LOCDPORVFVOGCR-UHFFFAOYSA-N	148	Exp	-57.32	Pred	Y	(Wilkins 1996, Irwin et al. 2012)	3	8	0	0	0	0	0	0	0	0	0	0	2	0	0	62.095	62.568	87.318	114.787	143.683	173.441	203.72	236.496	279.213	321.805	364.221	406.459	448.51	490.371
SC(C)CS	5122	108.217	C3H8S2	propane-1,2-dithiol	13	5	InChI=1S/C3H8S2/c1-3(5)2-4/h3-5H,2H2,1H3	InChIKey=YGKHJWTVMIMEPQ-UHFFFAOYSA-N	152	Exp	-58.87	Pred	N		3	8	0	0	0	0	0	0	0	0	0	0	2	0	0	45.169	45.671	71.933	100.965	131.458	162.824	194.732	229.143	273.508	317.737	361.805	405.685	449.386	492.891
SCCCS	5123	108.217	C3H8S2	propane-1,3-dithiol	13	5	InChI=1S/C3H8S2/c4-2-1-3-5/h4-5H,1-3H2	InChIKey=ZJLMKPKYJBQJNH-UHFFFAOYSA-N	172.9	Exp	-79	Exp	N		3	8	0	0	0	0	0	0	0	0	0	0	2	0	0	43.524	44.014	69.874	98.572	128.772	159.882	191.556	225.741	269.887	313.912	357.773	401.462	444.963	488.28
O=PC(Cl)=C	5125	108.461	C2H2ClOP	(1-chlorovinyl)(oxo)phosphane	7	5	InChI=1S/C2H2ClOP/c1-2(3)5-4/h1H2	InChIKey=KCEMNDQCXBIZAV-UHFFFAOYSA-N	112.19	Pred	-64.22	Pred	N		2	2	0	0	0	1	0	0	0	0	1	1	0	0	0	-196.055	-195.915	-188.632	-181.253	-174.005	-166.979	-160.23	-153.792	-147.673	-141.881	-135.332	-124.959	-114.67	-104.877
O=PC=CCl	5126	108.461	C2H2ClOP	(2-chlorovinyl)(oxo)phosphane	7	5	InChI=1S/C2H2ClOP/c3-1-2-5-4/h1-2H	InChIKey=DGLQNYWUOYVLSS-UHFFFAOYSA-N	127.44	Pred	-54.45	Pred	N		2	2	0	0	0	1	0	0	0	0	1	1	0	0	0	-227.559	-227.414	-219.889	-212.209	-204.616	-197.217	-190.081	-183.241	-176.712	-170.501	-163.533	-152.741	-142.021	-131.799
OC(Cl)(F)(C#C)	5128	108.496	C3H2ClFO	1-chloro-1-fluoroprop-2-yn-1-ol	8	6	InChI=1S/C3H2ClFO/c1-2-3(4,5)6/h1,6H	InChIKey=KCLCVLLJSHWCRL-UHFFFAOYSA-N	95.98	Pred	-33.25	Pred	N		3	2	0	0	0	1	1	0	0	0	1	0	0	0	0	-189.3	-189.027	-175.361	-161.612	-147.838	-134.059	-120.295	-106.561	-92.854	-79.189	-65.571	-51.995	-38.467	-24.98
OC(Cl)(C#CF)	5129	108.496	C3H2ClFO	1-chloro-3-fluoroprop-2-yn-1-ol	8	6	InChI=1S/C3H2ClFO/c4-3(6)1-2-5/h3,6H	InChIKey=QKMYLXMDGZZXJM-UHFFFAOYSA-N	137.6	Pred	-0.24	Pred	N		3	2	0	0	0	1	1	0	0	0	1	0	0	0	0	-114.233	-113.979	-101.141	-88.175	-75.139	-62.068	-48.984	-35.907	-22.847	-9.808	3.185	16.148	29.069	41.954
ClC(F)C1=CO1	5130	108.496	C3H2ClFO	2-(chlorofluoromethyl)oxirene	8	6	InChI=1S/C3H2ClFO/c4-3(5)2-1-6-2/h1,3H	InChIKey=VZRXNIFHSWGOJH-UHFFFAOYSA-N	81.57	Pred	-69.04	Pred	N		3	2	0	0	0	1	1	0	0	0	1	0	0	0	0	-0.116	0.142	13.221	26.502	39.885	53.316	66.757	80.182	93.578	106.941	120.256	133.528	146.754	159.933
FC(O1)=C1CCl	5131	108.496	C3H2ClFO	2-(chloromethyl)-3-fluorooxirene	8	6	InChI=1S/C3H2ClFO/c4-1-2-3(5)6-2/h1H2	InChIKey=GLAATGBBVDRTBZ-UHFFFAOYSA-N	107.32	Pred	-47.77	Pred	N		3	2	0	0	0	1	1	0	0	0	1	0	0	0	0	-90.937	-90.686	-78.097	-65.349	-52.528	-39.685	-26.844	-14.035	-1.263	11.469	24.139	36.764	49.332	61.847
ClC(O1)=C1CF	5132	108.496	C3H2ClFO	2-chloro-3-(fluoromethyl)oxirene	8	6	InChI=1S/C3H2ClFO/c4-3-2(1-5)6-3/h1H2	InChIKey=YKRJXBWQZZKDEJ-UHFFFAOYSA-N	78.69	Pred	-56.12	Pred	N		3	2	0	0	0	1	1	0	0	0	1	0	0	0	0	47.42	47.649	59.42	71.401	83.509	95.685	107.887	120.093	132.281	144.44	156.564	168.639	180.679	192.67
C(=O)C(Cl)=C(F)	5133	108.496	C3H2ClFO	2-chloro-3-fluoroacrylaldehyde	8	6	InChI=1S/C3H2ClFO/c4-3(1-5)2-6/h1-2H	InChIKey=YQKNMHDRZKYAQX-UHFFFAOYSA-N	100.2	Pred	-75.64	Pred	N		3	2	0	0	0	1	1	0	0	0	1	0	0	0	0	-258.163	-257.891	-243.918	-229.655	-215.217	-200.675	-186.081	-171.468	-156.855	-142.258	-127.701	-113.179	-98.686	-84.238
OC(F)(C#CCl)	5134	108.496	C3H2ClFO	3-chloro-1-fluoroprop-2-yn-1-ol	8	6	InChI=1S/C3H2ClFO/c4-2-1-3(5)6/h3,6H	InChIKey=FAIMCFCMIGIGCB-UHFFFAOYSA-N	123.13	Pred	-4.46	Pred	N		3	2	0	0	0	1	1	0	0	0	1	0	0	0	0	-137.979	-137.718	-124.525	-111.147	-97.668	-84.13	-70.562	-56.999	-43.448	-29.918	-16.426	-2.964	10.45	23.828
C(=O)C(F)=C(Cl)	5135	108.496	C3H2ClFO	3-chloro-2-fluoroacrylaldehyde	8	6	InChI=1S/C3H2ClFO/c4-1-3(5)2-6/h1-2H	InChIKey=CDMDFKJVODQKPJ-UHFFFAOYSA-N	100.2	Pred	-75.64	Pred	N		3	2	0	0	0	1	1	0	0	0	1	0	0	0	0	-253.98	-253.707	-239.873	-225.763	-211.484	-197.111	-182.681	-168.247	-153.809	-139.398	-125.015	-110.677	-96.371	-82.103
C(=O)C=C(Cl)(F)	5136	108.496	C3H2ClFO	3-chloro-3-fluoroacrylaldehyde	8	6	InChI=1S/C3H2ClFO/c4-3(5)1-2-6/h1-2H	InChIKey=CKHJJLYTSBSBSL-UHFFFAOYSA-N	100.2	Pred	-75.64	Pred	N		3	2	0	0	0	1	1	0	0	0	1	0	0	0	0	-264.144	-263.869	-249.864	-235.571	-221.106	-206.543	-191.922	-177.28	-162.638	-148.01	-133.423	-118.863	-104.341	-89.851
ClC(P)C=C	5137	108.505	C3H6ClP	(1-chloroallyl)phosphane	11	5	InChI=1S/C3H6ClP/c1-2-3(4)5/h2-3H,1,5H2	InChIKey=YEMPHBMCARLASU-UHFFFAOYSA-N	95.87	Pred	-81.37	Pred	N		3	6	0	0	0	1	0	0	0	0	0	1	0	0	0	91.88	92.335	115.937	140.659	166.04	191.815	217.816	243.926	270.074	296.205	323.369	354.603	385.987	417.077
ClC1(P)CC1	5138	108.505	C3H6ClP	(1-chlorocyclopropyl)phosphane	11	5	InChI=1S/C3H6ClP/c4-3(5)1-2-3/h1-2,5H2	InChIKey=ICDIFMVHMYDBCS-UHFFFAOYSA-N	90.42	Pred	-53.66	Pred	N		3	6	0	0	0	1	0	0	0	0	0	1	0	0	0	118.63	119.104	143.749	169.566	196.05	222.929	250.024	277.223	304.447	331.659	359.889	392.19	424.637	456.784
CPC(Cl)=C	5139	108.505	C3H6ClP	(1-chlorovinyl)(methyl)phosphane	11	5	InChI=1S/C3H6ClP/c1-3(4)5-2/h5H,1H2,2H3	InChIKey=RXPNIBIZQPTFDK-UHFFFAOYSA-N	67.15	Pred	-97.42	Pred	N		3	6	0	0	0	1	0	0	0	0	0	1	0	0	0	72.392	72.832	95.538	119.281	143.622	168.32	193.218	218.214	243.232	268.235	294.256	324.348	354.589	384.54
ClC(CP)=C	5140	108.505	C3H6ClP	(2-chloroallyl)phosphane	11	5	InChI=1S/C3H6ClP/c1-3(4)2-5/h1-2,5H2	InChIKey=OQCSSJDXYGGBKV-UHFFFAOYSA-N	88.5	Pred	-83	Pred	N		3	6	0	0	0	1	0	0	0	0	0	1	0	0	0	48.019	48.462	71.603	95.877	120.816	146.151	171.708	197.376	223.083	248.774	275.492	306.282	337.216	367.863
ClC1C(P)C1	5141	108.505	C3H6ClP	(2-chlorocyclopropyl)phosphane	11	5	InChI=1S/C3H6ClP/c4-2-1-3(2)5/h2-3H,1,5H2	InChIKey=JCDCFQRHEPGZFF-UHFFFAOYSA-N	109.21	Pred	-62.25	Pred	N		3	6	0	0	0	1	0	0	0	0	0	1	0	0	0	99.132	99.605	124.184	149.996	176.51	203.442	230.607	257.88	285.196	312.497	340.828	373.221	405.765	438.022
CPC=CCl	5142	108.505	C3H6ClP	(2-chlorovinyl)(methyl)phosphane	11	5	InChI=1S/C3H6ClP/c1-5-3-2-4/h2-3,5H,1H3	InChIKey=GQNYPOBQQQYMOR-UHFFFAOYSA-N	83.5	Pred	-87.33	Pred	N		3	6	0	0	0	1	0	0	0	0	0	1	0	0	0	46.428	46.876	70.041	94.303	119.207	144.495	170.008	195.626	221.286	246.934	273.609	304.358	335.261	365.877
ClC=CCP	5143	108.505	C3H6ClP	(3-chloroallyl)phosphane	11	5	InChI=1S/C3H6ClP/c4-2-1-3-5/h1-2H,3,5H2	InChIKey=KBIQUNULNDNZNI-UHFFFAOYSA-N	104.34	Pred	-73.06	Pred	N		3	6	0	0	0	1	0	0	0	0	0	1	0	0	0	65.02	65.471	88.825	113.365	138.606	164.273	190.179	216.212	242.287	268.363	295.468	326.648	357.982	389.029
ClCPC=C	5144	108.505	C3H6ClP	(chloromethyl)(vinyl)phosphane	11	5	InChI=1S/C3H6ClP/c1-2-5-3-4/h2,5H,1,3H2	InChIKey=ZPUOXLBFEZHJCT-UHFFFAOYSA-N	102.83	Pred	-80.03	Pred	N		3	6	0	0	0	1	0	0	0	0	0	1	0	0	0	105.734	106.175	129.068	153.073	177.731	202.782	228.054	253.437	278.861	304.273	330.718	361.24	391.906	422.292
ClCP1CC1	5145	108.505	C3H6ClP	1-(chloromethyl)phosphirane	11	5	InChI=1S/C3H6ClP/c4-3-5-1-2-5/h1-3H2	InChIKey=AGGZHQPCPTXRTK-UHFFFAOYSA-N	114.28	Pred	-63.64	Pred	N		3	6	0	0	0	1	0	0	0	0	0	1	0	0	0	142.703	143.161	167.149	192.313	218.155	244.394	270.861	297.444	324.064	350.673	378.317	410.034	441.902	473.486
CP1C(Cl)C1	5146	108.505	C3H6ClP	2-chloro-1-methylphosphirane	11	5	InChI=1S/C3H6ClP/c1-5-2-3(5)4/h3H,2H2,1H3	InChIKey=RLIBZIOWNQSFQT-UHFFFAOYSA-N	94.34	Pred	-71.58	Pred	N		3	6	0	0	0	1	0	0	0	0	0	1	0	0	0	131.963	132.432	156.884	182.454	208.661	235.244	262.042	288.943	315.875	342.788	370.738	402.751	434.917	466.797
ClC1CCP1	5147	108.505	C3H6ClP	2-chlorophosphetane	11	5	InChI=1S/C3H6ClP/c4-3-1-2-5-3/h3,5H,1-2H2	InChIKey=IMQKBMRQFNMCRQ-UHFFFAOYSA-N	95.59	Pred	-72.29	Pred	N		3	6	0	0	0	1	0	0	0	0	0	1	0	0	0	101.063	101.555	127.153	154.057	181.713	209.818	238.177	266.663	295.201	323.735	353.306	386.951	420.752	454.269
ClC1CPC1	5148	108.505	C3H6ClP	3-chlorophosphetane	11	5	InChI=1S/C3H6ClP/c4-3-1-5-2-3/h3,5H,1-2H2	InChIKey=ZOGLVMOAZCPDCL-UHFFFAOYSA-N	95.59	Pred	-72.29	Pred	N		3	6	0	0	0	1	0	0	0	0	0	1	0	0	0	72.147	72.643	98.566	125.792	153.769	182.186	210.85	239.638	268.477	297.313	327.176	361.115	395.206	429.012
OC(=O)C(Cl)(C)	5149	108.521	C3H5ClO2	2-chloropropanoic acid	11	6	InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)	InChIKey=GAWAYYRQGQZKCR-UHFFFAOYSA-N	185	Exp	8.11	Pred	N		3	5	0	0	0	1	0	0	0	0	2	0	0	0	0	-388.614	-387.997	-356.656	-324.6	-292.15	-259.507	-226.798	-194.101	-161.464	-128.932	-96.52	-64.23	-32.081	-0.07
OC(CCCl)=O	5150	108.521	C3H5ClO2	3-chloropropanoic acid	11	6	InChI=1S/C3H5ClO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)	InChIKey=QEYMMOKECZBKAC-UHFFFAOYSA-N	156	Exp	41	Exp	N		3	5	0	0	0	1	0	0	0	0	2	0	0	0	0	-392.237	-391.616	-360.046	-327.668	-294.842	-261.788	-228.643	-195.492	-162.393	-129.388	-96.492	-63.724	-31.086	1.422
ClCOC(C)=O	5151	108.521	C3H5ClO2	chloromethyl acetate	11	6	InChI=1S/C3H5ClO2/c1-3(5)6-2-4/h2H2,1H3	InChIKey=SMJYMSAPPGLBAR-UHFFFAOYSA-N	118.34	Pred	-60.95	Pred	N		3	5	0	0	0	1	0	0	0	0	2	0	0	0	0	-388.68	-388.068	-356.863	-324.862	-292.419	-259.75	-226.992	-194.235	-161.531	-128.917	-96.419	-64.047	-31.802	0.306
COC(CCl)=O	5152	108.521	C3H5ClO2	methyl 2-chloroacetate	11	6	InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3	InChIKey=QABLOFMHHSOFRJ-UHFFFAOYSA-N	129.5	Exp	-32.1	Exp	N		3	5	0	0	0	1	0	0	0	0	2	0	0	0	0	-358.456	-357.878	-328.579	-298.481	-267.928	-237.144	-206.266	-175.385	-144.555	-113.809	-83.176	-52.669	-22.29	7.956
NC(NCCl)=O	5153	108.525	C2H5ClN2O	1-(chloromethyl)urea	11	6	InChI=1S/C2H5ClN2O/c3-1-5-2(4)6/h1H2,(H3,4,5,6)	InChIKey=HVABYIJGGXCBPM-UHFFFAOYSA-N	230.18	Pred	41.6	Pred	N		2	5	0	0	0	1	0	0	0	2	1	0	0	0	0	-145.056	-144.27	-104.345	-63.618	-22.481	18.836	60.198	101.507	142.707	183.773	224.671	265.398	305.954	346.325
C(C(Cl)F)(C1)(C1)	5154	108.54	C4H6ClF	(chlorofluoromethyl)cyclopropane	12	6	InChI=1S/C4H6ClF/c5-4(6)3-1-2-3/h3-4H,1-2H2	InChIKey=ZHTSOOGMIDFVOO-UHFFFAOYSA-N	66.44	Pred	-89.87	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-120.589	-120.012	-90.232	-59.327	-27.754	4.217	36.395	68.662	100.948	133.2	165.378	197.467	229.449	261.33
C(F)(CCl)(C1)(C1)	5155	108.54	C4H6ClF	1-(chloromethyl)-1-fluorocyclopropane	12	6	InChI=1S/C4H6ClF/c5-3-4(6)1-2-4/h1-3H2	InChIKey=LJIYNTJYTWBWPX-UHFFFAOYSA-N	81.95	Pred	-65.89	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-117.787	-117.209	-87.548	-56.779	-25.367	6.421	38.408	70.474	102.554	134.586	166.55	198.42	230.184	261.839
C(CCl)(C1)(C1F)	5156	108.54	C4H6ClF	1-(chloromethyl)-2-fluorocyclopropane	12	6	InChI=1S/C4H6ClF/c5-2-3-1-4(3)6/h3-4H,1-2H2	InChIKey=AJCXYMLZNZZNLG-UHFFFAOYSA-N	87.8	Pred	-78.25	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-102.58	-101.997	-72.141	-41.142	-9.463	22.609	54.894	87.279	119.677	152.04	184.333	216.537	248.64	280.635
C(Cl)(CF)(C1)(C1)	5157	108.54	C4H6ClF	1-chloro-1-(fluoromethyl)cyclopropane	12	6	InChI=1S/C4H6ClF/c5-4(3-6)1-2-4/h1-3H2	InChIKey=WWUSTUHHQBQWJM-UHFFFAOYSA-N	54.5	Pred	-73.91	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-96.888	-96.298	-66.073	-34.748	-2.764	29.598	62.166	94.816	127.484	160.111	192.663	225.123	257.481	289.727
C(C)(C1)(C1(Cl)F)	5158	108.54	C4H6ClF	1-chloro-1-fluoro-2-methylcyclopropane	12	6	InChI=1S/C4H6ClF/c1-3-2-4(3,5)6/h3H,2H2,1H3	InChIKey=HUQPAZBIVXDEAP-UHFFFAOYSA-N	47.02	Pred	-78.21	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-114.81	-114.22	-83.983	-52.713	-20.827	11.414	43.847	76.355	108.872	141.345	173.744	206.047	238.245	270.339
C(Cl)(F)=C(C)(C)	5159	108.54	C4H6ClF	1-chloro-1-fluoro-2-methylprop-1-ene	12	6	InChI=1S/C4H6ClF/c1-3(2)4(5)6/h1-2H3	InChIKey=ATUBEBIFFRXFRV-UHFFFAOYSA-N	55.29	Pred	-111.09	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-176.519	-175.971	-147.875	-118.843	-89.237	-59.284	-29.153	1.065	31.288	61.472	91.578	121.596	151.517	181.322
C(CC=C(Cl)F)	5160	108.54	C4H6ClF	1-chloro-1-fluorobut-1-ene	12	6	InChI=1S/C4H6ClF/c1-2-3-4(5)6/h3H,2H2,1H3	InChIKey=KQBWUCNIYWMKEK-UHFFFAOYSA-N	62.26	Pred	-102.08	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-163.631	-163.112	-136.339	-108.559	-80.159	-51.378	-22.398	6.68	35.775	64.845	93.839	122.75	151.56	180.272
C(C)=C(C(Cl)F)	5161	108.54	C4H6ClF	1-chloro-1-fluorobut-2-ene	12	6	InChI=1S/C4H6ClF/c1-2-3-4(5)6/h2-4H,1H3	InChIKey=CJHUXOHANJGGAW-UHFFFAOYSA-N	69.92	Pred	-100.36	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-167.884	-167.328	-138.897	-109.461	-79.401	-48.975	-18.346	12.377	43.108	73.812	104.445	134.981	165.427	195.765
C(C1)(CC1(Cl)F)	5162	108.54	C4H6ClF	1-chloro-1-fluorocyclobutane	12	6	InChI=1S/C4H6ClF/c5-4(6)2-1-3-4/h1-3H2	InChIKey=JEKSYLNKTQNPOC-UHFFFAOYSA-N	56.85	Pred	-74.98	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-177.54	-176.931	-145.551	-113	-79.755	-46.109	-12.249	21.71	55.683	89.624	123.487	157.264	190.94	224.509
C(CF)(C1)(C1Cl)	5163	108.54	C4H6ClF	1-chloro-2-(fluoromethyl)cyclopropane	12	6	InChI=1S/C4H6ClF/c5-4-1-3(4)2-6/h3-4H,1-2H2	InChIKey=MEEPMFVVUHYTGB-UHFFFAOYSA-N	74.3	Pred	-82.19	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-91.684	-91.097	-61.038	-29.825	2.08	34.386	66.91	99.536	132.178	164.787	197.33	229.781	262.135	294.379
C(Cl)(C)(C1)(C1F)	5164	108.54	C4H6ClF	1-chloro-2-fluoro-1-methylcyclopropane	12	6	InChI=1S/C4H6ClF/c1-4(5)2-3(4)6/h3H,2H2,1H3	InChIKey=ZONLWMMAKOZIOM-UHFFFAOYSA-N	47.02	Pred	-78.21	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-111.899	-111.311	-81.11	-49.886	-18.058	14.125	46.488	78.931	111.371	143.769	176.085	208.304	240.42	272.425
C(C)(C1Cl)(C1F)	5165	108.54	C4H6ClF	1-chloro-2-fluoro-3-methylcyclopropane	12	6	InChI=1S/C4H6ClF/c1-2-3(5)4(2)6/h2-4H,1H3	InChIKey=YTZGOVLXLBQGFH-UHFFFAOYSA-N	67.03	Pred	-86.44	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-97.784	-97.197	-67.197	-36.121	-4.402	27.699	59.995	92.376	124.774	157.136	189.415	221.606	253.693	285.677
C(CC(F)=CCl)	5166	108.54	C4H6ClF	1-chloro-2-fluorobut-1-ene	12	6	InChI=1S/C4H6ClF/c1-2-4(6)3-5/h3H,2H2,1H3	InChIKey=RNSSKCFDVSPUOU-UHFFFAOYSA-N	62.26	Pred	-102.08	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-159.425	-158.871	-130.414	-100.938	-70.835	-40.367	-9.695	21.067	51.846	82.592	113.271	143.861	174.347	204.735
C(C)=C(F)(CCl)	5167	108.54	C4H6ClF	1-chloro-2-fluorobut-2-ene	12	6	InChI=1S/C4H6ClF/c1-2-4(6)3-5/h2H,3H2,1H3	InChIKey=DWQXLNQQOMTVNA-UHFFFAOYSA-N	91.58	Pred	-93.52	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-171.685	-171.141	-143.171	-114.186	-84.584	-54.61	-24.435	5.831	36.117	66.367	96.537	126.628	156.619	186.501
C(C1)(C(Cl)C1F)	5168	108.54	C4H6ClF	1-chloro-2-fluorocyclobutane	12	6	InChI=1S/C4H6ClF/c5-3-1-2-4(3)6/h3-4H,1-2H2	InChIKey=AVOHEKMNXOHKKI-UHFFFAOYSA-N	76.59	Pred	-83.29	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-153.153	-152.552	-121.485	-89.197	-56.192	-22.762	10.893	44.653	78.431	112.181	145.863	179.457	212.957	246.339
C(Cl)=C(C)(CF)	5169	108.54	C4H6ClF	1-chloro-3-fluoro-2-methylprop-1-ene	12	6	InChI=1S/C4H6ClF/c1-4(2-5)3-6/h2H,3H2,1H3	InChIKey=BYRWQFQHUWEBGH-UHFFFAOYSA-N	62.26	Pred	-102.08	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-143.57	-142.998	-113.759	-83.511	-52.65	-21.42	10.01	41.525	73.054	104.542	135.96	167.29	198.518	229.635
C(C(F)C=CCl)	5170	108.54	C4H6ClF	1-chloro-3-fluorobut-1-ene	12	6	InChI=1S/C4H6ClF/c1-4(6)2-3-5/h2-4H,1H3	InChIKey=AVJUIEYDVDKSOB-UHFFFAOYSA-N	53.83	Pred	-105.06	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-146.518	-145.961	-117.331	-87.68	-57.414	-26.777	4.059	34.987	65.93	96.834	127.671	158.419	189.063	219.601
C(CCl)=C(F)(C)	5171	108.54	C4H6ClF	1-chloro-3-fluorobut-2-ene	12	6	InChI=1S/C4H6ClF/c1-4(6)2-3-5/h2H,3H2,1H3	InChIKey=CVLVZXYSVSBLFP-UHFFFAOYSA-N	91.58	Pred	-93.52	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-182.23	-181.691	-153.972	-125.247	-95.907	-66.195	-36.291	-6.298	23.713	53.688	83.591	113.399	143.112	172.719
C(C1Cl)(C(F)C1)	5172	108.54	C4H6ClF	1-chloro-3-fluorocyclobutane	12	6	InChI=1S/C4H6ClF/c5-3-1-4(6)2-3/h3-4H,1-2H2	InChIKey=ISJXTUPGLMCONU-UHFFFAOYSA-N	76.59	Pred	-83.29	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-156.704	-156.101	-124.979	-92.635	-59.571	-26.084	7.629	41.442	75.282	109.087	142.824	176.472	210.025	243.462
C(F)(CC=CCl)	5173	108.54	C4H6ClF	1-chloro-4-fluorobut-1-ene	12	6	InChI=1S/C4H6ClF/c5-3-1-2-4-6/h1,3H,2,4H2	InChIKey=KBOZTFSWDIQBHY-UHFFFAOYSA-N	69.16	Pred	-93.08	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-128.49	-127.931	-99.133	-69.234	-38.653	-7.664	23.547	54.872	86.222	117.55	148.81	179.992	211.08	242.057
C(CCl)=C(CF)	5174	108.54	C4H6ClF	1-chloro-4-fluorobut-2-ene	12	6	InChI=1S/C4H6ClF/c5-3-1-2-4-6/h1-2H,3-4H2	InChIKey=NOGAZGUQYRRVNB-UHFFFAOYSA-N	98.19	Pred	-84.61	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-135.466	-134.928	-107.338	-78.648	-49.286	-19.517	10.477	40.577	70.705	100.809	130.843	160.797	190.657	220.41
C(F)(C)(C1)(C1Cl)	5175	108.54	C4H6ClF	2-chloro-1-fluoro-1-methylcyclopropane	12	6	InChI=1S/C4H6ClF/c1-4(6)2-3(4)5/h3H,2H2,1H3	InChIKey=YBWMOEZBBKDTLO-UHFFFAOYSA-N	61	Pred	-74.13	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-119.827	-119.238	-89.14	-58.003	-26.257	5.841	38.124	70.476	102.834	135.146	167.375	199.507	231.541	263.453
C(CC(Cl)=CF)	5176	108.54	C4H6ClF	2-chloro-1-fluorobut-1-ene	12	6	InChI=1S/C4H6ClF/c1-2-4(5)3-6/h3H,2H2,1H3	InChIKey=VWDUUPGUUWJARJ-UHFFFAOYSA-N	62.26	Pred	-102.08	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-155.337	-154.778	-126.199	-96.609	-66.401	-35.817	-5.034	25.844	56.742	87.603	118.395	149.096	179.705	210.205
C(C)=C(Cl)(CF)	5177	108.54	C4H6ClF	2-chloro-1-fluorobut-2-ene	12	6	InChI=1S/C4H6ClF/c1-2-4(5)3-6/h2H,3H2,1H3	InChIKey=TYFKOKYVFFRTFF-UHFFFAOYSA-N	62.26	Pred	-102.08	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-151.056	-150.522	-123.016	-94.491	-65.341	-35.809	-6.08	23.752	53.596	83.407	113.152	142.805	172.358	201.806
C(C(F)C(Cl)=C)	5179	108.54	C4H6ClF	2-chloro-3-fluorobut-1-ene	12	6	InChI=1S/C4H6ClF/c1-3(5)4(2)6/h4H,1H2,2H3	InChIKey=COIIYSHDVOHUMR-UHFFFAOYSA-N	36.78	Pred	-115.36	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-155.213	-154.649	-125.77	-95.916	-65.468	-34.669	-3.691	27.372	58.44	89.472	120.419	151.277	182.041	212.682
C(Cl)(C)=C(F)(C)	5180	108.54	C4H6ClF	2-chloro-3-fluorobut-2-ene	12	6	InChI=1S/C4H6ClF/c1-3(5)4(2)6/h1-2H3	InChIKey=FBDWMWLJJGFWIP-UHFFFAOYSA-N	55.29	Pred	-111.09	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-187.15	-186.598	-158.422	-129.329	-99.673	-69.675	-39.501	-9.25	21.008	51.222	81.359	111.406	141.35	171.178
C(F)(CC(Cl)=C)	5181	108.54	C4H6ClF	2-chloro-4-fluorobut-1-ene	12	6	InChI=1S/C4H6ClF/c1-4(5)2-3-6/h1-3H2	InChIKey=YVKAKBGMSYUQDZ-UHFFFAOYSA-N	52.47	Pred	-103.28	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-142.586	-142.02	-112.983	-82.886	-52.143	-21.02	10.318	41.747	73.203	104.624	135.982	167.245	198.41	229.472
C(F)=C(C)(CCl)	5182	108.54	C4H6ClF	3-chloro-1-fluoro-2-methylprop-1-ene	12	6	InChI=1S/C4H6ClF/c1-4(2-5)3-6/h3H,2H2,1H3	InChIKey=JXOJXOKXMSQASP-UHFFFAOYSA-N	91.58	Pred	-93.52	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-163.296	-162.761	-135.233	-106.691	-77.536	-48.002	-18.279	11.539	41.371	71.17	100.895	130.527	160.068	189.488
C(C(Cl)C=CF)	5183	108.54	C4H6ClF	3-chloro-1-fluorobut-1-ene	12	6	InChI=1S/C4H6ClF/c1-4(5)2-3-6/h2-4H,1H3	InChIKey=ZXAUDVFVQGVRKD-UHFFFAOYSA-N	69.92	Pred	-100.36	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-159.646	-159.089	-130.584	-101.08	-70.961	-40.471	-9.781	20.999	51.8	82.561	113.257	143.861	174.367	204.762
C(CF)=C(Cl)(C)	5184	108.54	C4H6ClF	3-chloro-1-fluorobut-2-ene	12	6	InChI=1S/C4H6ClF/c1-4(5)2-3-6/h2H,3H2,1H3	InChIKey=DGDNQZZGSWFBEV-UHFFFAOYSA-N	62.26	Pred	-102.08	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-152.803	-152.248	-123.857	-94.455	-64.427	-34.028	-3.425	27.272	57.984	88.664	119.269	149.787	180.209	210.515
C=C(CCl)(CF)	5185	108.54	C4H6ClF	3-chloro-2-(fluoromethyl)prop-1-ene	12	6	InChI=1S/C4H6ClF/c1-4(2-5)3-6/h1-3H2	InChIKey=LPVAUXPEOCMFRJ-UHFFFAOYSA-N	82.2	Pred	-94.6	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-137.27	-136.73	-108.961	-80.142	-50.688	-20.851	9.185	39.314	69.46	99.58	129.613	159.567	189.425	219.163
C(C(Cl)C(F)=C)	5186	108.54	C4H6ClF	3-chloro-2-fluorobut-1-ene	12	6	InChI=1S/C4H6ClF/c1-3(5)4(2)6/h3H,2H2,1H3	InChIKey=IFEZBLVXSBAPME-UHFFFAOYSA-N	53.24	Pred	-110.55	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-168.394	-167.829	-138.91	-109.014	-78.526	-47.692	-16.672	14.43	45.544	76.615	107.611	138.511	169.312	200.007
C=C(C)(C(Cl)F)	5187	108.54	C4H6ClF	3-chloro-3-fluoro-2-methylprop-1-ene	12	6	InChI=1S/C4H6ClF/c1-3(2)4(5)6/h4H,1H2,2H3	InChIKey=QNNOATDOGBXXLX-UHFFFAOYSA-N	53.24	Pred	-110.55	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-166.617	-166.07	-138.043	-109.053	-79.481	-49.56	-19.461	10.717	40.902	71.043	101.107	131.08	160.954	190.709
C(C(Cl)(F)C=C)	5188	108.54	C4H6ClF	3-chloro-3-fluorobut-1-ene	12	6	InChI=1S/C4H6ClF/c1-3-4(2,5)6/h3H,1H2,2H3	InChIKey=GKCKOPVVEXDLNH-UHFFFAOYSA-N	35.87	Pred	-99.93	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-177.581	-177.01	-147.791	-117.65	-86.959	-55.939	-24.746	6.515	37.774	68.987	100.123	131.166	162.108	192.925
C(F)(C(Cl)C=C)	5189	108.54	C4H6ClF	3-chloro-4-fluorobut-1-ene	12	6	InChI=1S/C4H6ClF/c1-2-4(5)3-6/h2,4H,1,3H2	InChIKey=IWYQLMCFZSKRLL-UHFFFAOYSA-N	60.23	Pred	-101.53	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-127.849	-127.277	-98.057	-67.778	-36.849	-5.53	25.997	57.627	89.278	120.893	152.45	183.915	215.283	246.543
C(Cl)(CC=CF)	5190	108.54	C4H6ClF	4-chloro-1-fluorobut-1-ene	12	6	InChI=1S/C4H6ClF/c5-3-1-2-4-6/h2,4H,1,3H2	InChIKey=SDLIRNQSXWUCPX-UHFFFAOYSA-N	98.19	Pred	-84.61	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-142.229	-141.668	-112.958	-83.159	-52.688	-21.814	9.286	40.49	71.721	102.929	134.068	165.127	196.093	226.943
C(Cl)(CC(F)=C)	5191	108.54	C4H6ClF	4-chloro-2-fluorobut-1-ene	12	6	InChI=1S/C4H6ClF/c1-4(6)2-3-5/h1-3H2	InChIKey=BDQXLYQZAWJJOJ-UHFFFAOYSA-N	82.2	Pred	-94.6	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-157.662	-157.1	-128.214	-98.278	-67.701	-36.75	-5.591	25.662	56.931	88.172	119.338	150.417	181.399	212.276
C(Cl)(C(F)C=C)	5192	108.54	C4H6ClF	4-chloro-3-fluorobut-1-ene	12	6	InChI=1S/C4H6ClF/c1-2-4(6)3-5/h2,4H,1,3H2	InChIKey=DMOWUCLLXTXPIV-UHFFFAOYSA-N	74	Pred	-97.51	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-131.858	-131.294	-102.136	-71.924	-41.073	-9.84	21.597	53.129	84.682	116.2	147.638	178.994	210.256	241.403
C(Cl)(F)(CC=C)	5193	108.54	C4H6ClF	4-chloro-4-fluorobut-1-ene	12	6	InChI=1S/C4H6ClF/c1-2-3-4(5)6/h2,4H,1,3H2	InChIKey=UHKMXCKTOSGZQD-UHFFFAOYSA-N	60.23	Pred	-101.53	Pred	N		4	6	0	0	0	1	1	0	0	0	0	0	0	0	0	-147.421	-146.848	-117.508	-87.105	-56.051	-24.61	7.043	38.791	70.557	102.298	133.964	165.549	197.032	228.413
ClCOCCC	5194	108.565	C4H9ClO	1-(chloromethoxy)propane	15	6	InChI=1S/C4H9ClO/c1-2-3-6-4-5/h2-4H2,1H3	InChIKey=VHUQXPJHMISKGS-UHFFFAOYSA-N	113.26	Pred	-66.85	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-156.506	-155.619	-110.165	-63.1	-15.08	33.474	82.298	131.218	180.117	228.925	277.58	326.069	374.369	422.472
CCOC(C)Cl	5195	108.565	C4H9ClO	1-chloro-1-ethoxyethane	15	6	InChI=1S/C4H9ClO/c1-3-6-4(2)5/h4H,3H2,1-2H3	InChIKey=URGLIMIKUNFFMT-UHFFFAOYSA-N	93.5	Exp	-82.41	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-202.255	-201.338	-154.486	-106.107	-56.831	-7.063	42.952	93.045	143.099	193.056	242.856	292.476	341.907	391.137
COC(CC)Cl	5196	108.565	C4H9ClO	1-chloro-1-methoxypropane	15	6	InChI=1S/C4H9ClO/c1-3-4(5)6-2/h4H,3H2,1-2H3	InChIKey=YROGWJLGNLJNOK-UHFFFAOYSA-N	85.64	Pred	-82.41	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-186.664	-185.752	-138.962	-90.644	-41.417	8.319	58.297	108.363	158.4	208.329	258.111	307.714	357.137	406.344
CCOCCCl	5197	108.565	C4H9ClO	1-chloro-2-ethoxyethane	15	6	InChI=1S/C4H9ClO/c1-2-6-4-3-5/h2-4H2,1H3	InChIKey=GPTVQTPMFOLLOA-UHFFFAOYSA-N	113.26	Pred	-66.85	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-167.653	-166.769	-121.465	-74.545	-26.673	21.743	70.423	119.207	167.967	216.635	265.159	313.512	361.679	409.645
COC(CCl)C	5198	108.565	C4H9ClO	1-chloro-2-methoxypropane	15	6	InChI=1S/C4H9ClO/c1-4(3-5)6-2/h4H,3H2,1-2H3	InChIKey=YSZGJULIUWQDME-UHFFFAOYSA-N	98.92	Pred	-78.54	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-173.746	-172.847	-126.956	-79.531	-31.208	17.618	66.691	115.843	164.962	213.978	262.84	311.524	360.022	408.315
OC(C(C)C)Cl	5199	108.565	C4H9ClO	1-chloro-2-methylpropan-1-ol	15	6	InChI=1S/C4H9ClO/c1-3(2)4(5)6/h3-4,6H,1-2H3	InChIKey=AOJDYHPMTWFQDA-UHFFFAOYSA-N	127.93	Pred	-58.27	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-224.517	-223.597	-176.722	-128.405	-79.247	-29.625	20.219	70.126	119.991	169.746	219.345	268.763	317.987	366.998
OC(C)(CCl)C	5200	108.565	C4H9ClO	1-chloro-2-methylpropan-2-ol	15	6	InChI=1S/C4H9ClO/c1-4(2,6)3-5/h6H,3H2,1-2H3	InChIKey=JNOZGFXJZQXOSU-UHFFFAOYSA-N	128.5	Exp	-20	Exp	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-224.533	-223.61	-176.433	-127.866	-78.507	-28.711	21.276	71.308	121.287	171.146	220.838	270.338	319.648	368.746
COCCCCl	5201	108.565	C4H9ClO	1-chloro-3-methoxypropane	15	6	InChI=1S/C4H9ClO/c1-6-4-2-3-5/h2-4H2,1H3	InChIKey=BQLHMMQUVJCTAN-UHFFFAOYSA-N	111	Exp	-66.85	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-159.61	-158.718	-113.058	-65.768	-17.512	31.293	80.369	129.551	178.722	227.792	276.721	325.484	374.059	422.438
OC(CCC)Cl	5202	108.565	C4H9ClO	1-chlorobutan-1-ol	15	6	InChI=1S/C4H9ClO/c1-2-3-4(5)6/h4,6H,2-3H2,1H3	InChIKey=LVZIWKFQFKNSMO-UHFFFAOYSA-N	141.6	Pred	-46.78	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-210.218	-209.32	-163.34	-115.848	-67.475	-18.601	30.508	79.696	128.857	177.907	226.812	275.537	324.08	372.412
OC(CC)CCl	5203	108.565	C4H9ClO	1-chlorobutan-2-ol	15	6	InChI=1S/C4H9ClO/c1-2-4(6)3-5/h4,6H,2-3H2,1H3	InChIKey=VNBFUGOVQMFIRN-UHFFFAOYSA-N	141	Exp	-43.25	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-213.067	-212.168	-166.228	-118.771	-70.426	-21.589	27.49	76.65	125.77	174.795	223.661	272.351	320.857	369.155
ClCOC(C)C	5204	108.565	C4H9ClO	2-(chloromethoxy)propane	15	6	InChI=1S/C4H9ClO/c1-4(2)6-3-5/h4H,3H2,1-2H3	InChIKey=GSGPUGZLDGHFDO-UHFFFAOYSA-N	98.92	Pred	-78.54	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-190.502	-189.591	-142.881	-94.642	-45.505	4.126	54.002	103.949	153.87	203.678	253.341	302.821	352.109	401.202
COCC(C)Cl	5205	108.565	C4H9ClO	2-chloro-1-methoxypropane	15	6	InChI=1S/C4H9ClO/c1-4(5)3-6-2/h4H,3H2,1-2H3	InChIKey=SIBFNWWZWOVJJH-UHFFFAOYSA-N	99	Exp	-82.41	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-175.116	-174.218	-128.32	-80.881	-32.535	16.324	65.433	114.625	163.792	212.856	261.762	310.506	359.047	407.393
COC(C)(C)Cl	5206	108.565	C4H9ClO	2-chloro-2-methoxypropane	15	6	InChI=1S/C4H9ClO/c1-4(2,5)6-3/h1-3H3	InChIKey=UIDDHBVQWPHZHF-UHFFFAOYSA-N	62.14	Pred	-80.56	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-193.848	-192.915	-145.504	-96.693	-47.077	2.985	53.248	103.559	153.817	203.959	253.929	303.714	353.296	402.668
OCC(C)(C)Cl	5207	108.565	C4H9ClO	2-chloro-2-methylpropan-1-ol	15	6	InChI=1S/C4H9ClO/c1-4(2,5)3-6/h6H,3H2,1-2H3	InChIKey=LGGQZLUXBPHXTB-UHFFFAOYSA-N	127.6	Pred	-42.16	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-222.943	-222.032	-175.399	-127.376	-78.543	-29.268	20.215	69.752	119.242	168.613	217.819	266.847	315.675	364.301
OCC(CC)Cl	5208	108.565	C4H9ClO	2-chlorobutan-1-ol	15	6	InChI=1S/C4H9ClO/c1-2-4(5)3-6/h4,6H,2-3H2,1H3	InChIKey=FTOKYBLHOYVORA-UHFFFAOYSA-N	148.8	Pred	-44.68	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-207.753	-206.87	-161.638	-114.9	-67.27	-19.138	29.232	77.683	126.103	174.422	222.591	270.583	318.386	365.986
OC(C)(CC)Cl	5209	108.565	C4H9ClO	2-chlorobutan-2-ol	15	6	InChI=1S/C4H9ClO/c1-3-4(2,5)6/h6H,3H2,1-2H3	InChIKey=UDZGHTHYVWDFFY-UHFFFAOYSA-N	109.17	Pred	-47.54	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-247.753	-246.837	-200.174	-152.116	-103.248	-53.937	-4.419	45.147	94.671	144.08	193.321	242.379	291.245	339.903
OCC(C)(CCl)	5210	108.565	C4H9ClO	3-chloro-2-methylpropan-1-ol	15	6	InChI=1S/C4H9ClO/c1-4(2-5)3-6/h4,6H,2-3H2,1H3	InChIKey=NQULNQFAEYXUJJ-UHFFFAOYSA-N	160.73	Pred	-41.2	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-197.535	-196.628	-150.307	-102.461	-53.727	-4.491	44.982	94.537	144.057	193.475	242.742	291.833	340.73	389.428
OCCC(C)Cl	5211	108.565	C4H9ClO	3-chlorobutan-1-ol	15	6	InChI=1S/C4H9ClO/c1-4(5)2-3-6/h4,6H,2-3H2,1H3	InChIKey=UTBUFLARLRSVFF-UHFFFAOYSA-N	148.8	Pred	-44.68	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-213.772	-212.889	-167.694	-120.982	-73.385	-25.281	23.059	71.481	119.865	168.157	216.294	264.252	312.022	359.586
OC(C(C)Cl)C	5212	108.565	C4H9ClO	3-chlorobutan-2-ol	15	6	InChI=1S/C4H9ClO/c1-3(5)4(2)6/h3-4,6H,1-2H3	InChIKey=XKEHIUIIEXXHJX-UHFFFAOYSA-N	139	Exp	-58.27	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-222.9	-221.98	-174.958	-126.493	-77.191	-27.424	22.566	72.613	122.62	172.52	222.248	271.807	321.169	370.326
OC(CCCCl)	5213	108.565	C4H9ClO	4-chlorobutan-1-ol	15	6	InChI=1S/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2	InChIKey=HXHGULXINZUGJX-UHFFFAOYSA-N	85	Exp	-29.94	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-197.762	-196.89	-152.137	-105.794	-58.506	-10.686	37.396	85.576	133.732	181.8	229.716	277.465	325.026	372.387
OC(CCCl)C	5214	108.565	C4H9ClO	4-chlorobutan-2-ol	15	6	InChI=1S/C4H9ClO/c1-4(6)2-3-5/h4,6H,2-3H2,1H3	InChIKey=AKMIPCJUTXDZKR-UHFFFAOYSA-N	153.69	Pred	-43.25	Pred	N		4	9	0	0	0	1	0	0	0	0	1	0	0	0	0	-211.613	-210.712	-164.45	-116.675	-68.017	-18.865	30.52	79.98	129.407	178.728	227.895	276.891	325.687	374.288
NNC(CCl)C	5215	108.569	C3H9ClN2	(1-chloropropan-2-yl)hydrazine	15	6	InChI=1S/C3H9ClN2/c1-3(2-4)6-5/h3,6H,2,5H2,1H3	InChIKey=DBWSPOJEXWQKEC-UHFFFAOYSA-N	155.87	Pred	-10.7	Pred	N		3	9	0	0	0	1	0	0	0	2	0	0	0	0	0	114.222	115.311	170.854	228.079	286.269	344.987	403.944	462.958	521.911	580.728	639.353	697.764	755.949	813.891
NNC(CC)Cl	5216	108.569	C3H9ClN2	(1-chloropropyl)hydrazine	15	6	InChI=1S/C3H9ClN2/c1-2-3(4)6-5/h3,6H,2,5H2,1H3	InChIKey=LPIJBOPDZDUFCW-UHFFFAOYSA-N	143.82	Pred	-14.22	Pred	N		3	9	0	0	0	1	0	0	0	2	0	0	0	0	0	93.587	94.668	149.916	206.796	264.618	322.951	381.504	440.112	498.649	557.035	615.238	673.216	730.965	788.468
NNC(C)(C)Cl	5217	108.569	C3H9ClN2	(2-chloropropan-2-yl)hydrazine	15	6	InChI=1S/C3H9ClN2/c1-3(2,4)6-5/h6H,5H2,1-2H3	InChIKey=QCLDXPJFTMZENJ-UHFFFAOYSA-N	122.43	Pred	-11.75	Pred	N		3	9	0	0	0	1	0	0	0	2	0	0	0	0	0	91.716	92.818	149.074	206.875	265.559	324.713	384.065	443.45	502.755	561.908	620.866	679.593	738.09	796.338
NNCC(C)Cl	5218	108.569	C3H9ClN2	(2-chloropropyl)hydrazine	15	6	InChI=1S/C3H9ClN2/c1-3(4)2-6-5/h3,6H,2,5H2,1H3	InChIKey=WYZHSILKXMJMSM-UHFFFAOYSA-N	143.82	Pred	-14.22	Pred	N		3	9	0	0	0	1	0	0	0	2	0	0	0	0	0	106.336	107.421	162.78	219.823	277.84	336.394	395.189	454.051	512.85	571.517	629.994	688.26	746.296	804.088
NNC(CCCl)	5219	108.569	C3H9ClN2	(3-chloropropyl)hydrazine	15	6	InChI=1S/C3H9ClN2/c4-2-1-3-6-5/h6H,1-3,5H2	InChIKey=CKIAIELAFUJEHH-UHFFFAOYSA-N	168.86	Pred	0.59	Pred	N		3	9	0	0	0	1	0	0	0	2	0	0	0	0	0	119.681	120.76	175.926	232.862	290.824	349.349	408.137	467.006	525.828	584.52	643.029	701.329	759.409	817.248
CN(N)C(C)Cl	5220	108.569	C3H9ClN2	1-(1-chloroethyl)-1-methylhydrazine	15	6	InChI=1S/C3H9ClN2/c1-3(4)6(2)5/h3H,5H2,1-2H3	InChIKey=TVUCZXMMFTUQPB-UHFFFAOYSA-N	123.43	Pred	-30.27	Pred	N		3	9	0	0	0	1	0	0	0	2	0	0	0	0	0	119.699	120.799	176.926	234.655	293.301	352.431	411.771	471.145	530.444	589.583	648.526	707.25	765.731	823.971
CNNC(C)Cl	5221	108.569	C3H9ClN2	1-(1-chloroethyl)-2-methylhydrazine	15	6	InChI=1S/C3H9ClN2/c1-3(4)6-5-2/h3,5-6H,1-2H3	InChIKey=NNWMQCSKPBJFOI-UHFFFAOYSA-N	126.1	Pred	-34.69	Pred	N		3	9	0	0	0	1	0	0	0	2	0	0	0	0	0	97.701	98.799	154.854	212.556	271.192	330.329	389.679	449.075	508.396	567.566	626.538	685.283	743.801	802.062
CN(N)CCCl	5222	108.569	C3H9ClN2	1-(2-chloroethyl)-1-methylhydrazine	15	6	InChI=1S/C3H9ClN2/c1-6(5)3-2-4/h2-3,5H2,1H3	InChIKey=ULKYLKFZRKNVBL-UHFFFAOYSA-N	149.4	Pred	-15.18	Pred	N		3	9	0	0	0	1	0	0	0	2	0	0	0	0	0	134.833	135.911	190.891	247.541	305.158	363.293	421.657	480.07	538.421	596.628	654.638	712.431	769.988	827.302
CNNCCCl	5223	108.569	C3H9ClN2	1-(2-chloroethyl)-2-methylhydrazine	15	6	InChI=1S/C3H9ClN2/c1-5-6-3-2-4/h5-6H,2-3H2,1H3	InChIKey=VATWWPXJGLAOSW-UHFFFAOYSA-N	151.95	Pred	-19.65	Pred	N		3	9	0	0	0	1	0	0	0	2	0	0	0	0	0	136.35	137.416	192.11	248.565	306.047	364.086	422.383	480.757	539.076	597.266	655.264	713.053	770.615	827.936
CN(NC)CCl	5224	108.569	C3H9ClN2	1-(chloromethyl)-1,2-dimethylhydrazine	15	6	InChI=1S/C3H9ClN2/c1-5-6(2)3-4/h5H,3H2,1-2H3	InChIKey=ZAFHDCRWPIHTJY-UHFFFAOYSA-N	131.85	Pred	-35.61	Pred	N		3	9	0	0	0	1	0	0	0	2	0	0	0	0	0	149.721	150.798	205.916	262.715	320.466	378.728	437.211	495.739	554.195	612.499	670.605	728.491	786.135	843.535
ClCN(N)CC	5225	108.569	C3H9ClN2	1-(chloromethyl)-1-ethylhydrazine	15	6	InChI=1S/C3H9ClN2/c1-2-6(5)3-4/h2-3,5H2,1H3	InChIKey=IEJACFWGPKPMRJ-UHFFFAOYSA-N	149.4	Pred	-15.18	Pred	N		3	9	0	0	0	1	0	0	0	2	0	0	0	0	0	131.191	132.277	187.881	245.158	303.39	362.134	421.109	480.125	539.075	597.883	656.49	714.88	773.042	830.949
ClCNNCC	5226	108.569	C3H9ClN2	1-(chloromethyl)-2-ethylhydrazine	15	6	InChI=1S/C3H9ClN2/c1-2-5-6-3-4/h5-6H,2-3H2,1H3	InChIKey=AOKZZJSPPUAOLU-UHFFFAOYSA-N	151.95	Pred	-19.65	Pred	N		3	9	0	0	0	1	0	0	0	2	0	0	0	0	0	138.893	139.979	195.546	252.858	311.181	370.057	429.183	488.38	547.52	606.522	665.337	723.944	782.315	840.452
CN(NCCl)C	5227	108.569	C3H9ClN2	2-(chloromethyl)-1,1-dimethylhydrazine	15	6	InChI=1S/C3H9ClN2/c1-6(2)5-3-4/h5H,3H2,1-2H3	InChIKey=RQWUXOZNOZPOSP-UHFFFAOYSA-N	131.85	Pred	-35.61	Pred	N		3	9	0	0	0	1	0	0	0	2	0	0	0	0	0	142.2	143.26	197.407	253.2	309.923	367.136	424.561	482.023	539.398	596.63	653.653	710.446	767.004	823.312
CSC(Cl)=C	5228	108.583	C3H5ClS	(1-chlorovinyl)(methyl)sulfane	10	5	InChI=1S/C3H5ClS/c1-3(4)5-2/h1H2,2H3	InChIKey=JFNSUHOAEYNPAT-UHFFFAOYSA-N	96.6	Pred	-79.12	Pred	N		3	5	0	0	0	1	0	0	0	0	0	0	1	0	0	64.91	65.214	81.094	98.432	116.546	135.136	154.015	174.17	199.301	224.375	249.367	274.261	299.062	323.763
CSC=CCl	5229	108.583	C3H5ClS	(2-chlorovinyl)(methyl)sulfane	10	5	InChI=1S/C3H5ClS/c1-5-3-2-4/h2-3H,1H3	InChIKey=KSAYYBJYYASIJR-UHFFFAOYSA-N	112.24	Pred	-69.24	Pred	N		3	5	0	0	0	1	0	0	0	0	0	0	1	0	0	65.982	66.272	81.581	98.376	115.98	134.071	152.465	172.136	196.799	221.402	245.928	270.361	294.702	318.944
ClCSC=C	5230	108.583	C3H5ClS	(chloromethyl)(vinyl)sulfane	10	5	InChI=1S/C3H5ClS/c1-2-5-3-4/h2H,1,3H2	InChIKey=UOVYQIFRGJEPCS-UHFFFAOYSA-N	130.71	Pred	-62.19	Pred	N		3	5	0	0	0	1	0	0	0	0	0	0	1	0	0	94.555	94.853	110.526	127.733	145.773	164.316	183.18	203.32	228.458	253.54	278.551	303.469	328.302	353.035
SC1(CC1)Cl	5231	108.583	C3H5ClS	1-chlorocyclopropane-1-thiol	10	5	InChI=1S/C3H5ClS/c4-3(5)1-2-3/h5H,1-2H2	InChIKey=OGCFFCCAPVXCTA-UHFFFAOYSA-N	112.78	Pred	-44.59	Pred	N		3	5	0	0	0	1	0	0	0	0	0	0	1	0	0	99.987	100.315	117.406	136.031	155.478	175.412	195.647	217.151	243.635	270.058	296.394	322.639	348.781	374.825
SC(C=C)Cl	5232	108.583	C3H5ClS	1-chloroprop-2-ene-1-thiol	10	5	InChI=1S/C3H5ClS/c1-2-3(4)5/h2-3,5H,1H2	InChIKey=XXUDPAGMSANZQR-UHFFFAOYSA-N	118.04	Pred	-72.35	Pred	N		3	5	0	0	0	1	0	0	0	0	0	0	1	0	0	64.685	64.982	80.629	97.764	115.699	134.118	152.845	172.84	197.827	222.758	247.606	272.359	297.024	321.588
ClCC1CS1	5233	108.583	C3H5ClS	2-(chloromethyl)thiirane	10	5	InChI=1S/C3H5ClS/c4-1-3-2-5-3/h3H,1-2H2	InChIKey=XRWMHJJHPQTTLQ-UHFFFAOYSA-N	133.8	Pred	-29.91	Pred	N		3	5	0	0	0	1	0	0	0	0	0	0	1	0	0	86.766	87.084	103.822	122.247	141.582	161.472	181.708	203.239	229.778	256.272	282.694	309.036	335.284	361.44
ClC1(C)CS1	5234	108.583	C3H5ClS	2-chloro-2-methylthiirane	10	5	InChI=1S/C3H5ClS/c1-3(4)2-5-3/h2H2,1H3	InChIKey=FTDHOPINUJQRAQ-UHFFFAOYSA-N	95.87	Pred	-29.03	Pred	N		3	5	0	0	0	1	0	0	0	0	0	0	1	0	0	79.733	80.055	96.894	115.299	134.549	154.314	174.393	195.756	222.115	248.418	274.641	300.778	326.823	352.764
ClC1C(C)S1	5235	108.583	C3H5ClS	2-chloro-3-methylthiirane	10	5	InChI=1S/C3H5ClS/c1-2-3(4)5-2/h2-3H,1H3	InChIKey=KHVUYMUYVTVVNE-UHFFFAOYSA-N	114.5	Pred	-37.66	Pred	N		3	5	0	0	0	1	0	0	0	0	0	0	1	0	0	91.229	91.552	108.608	127.287	146.852	166.95	187.386	209.116	235.845	262.531	289.142	315.668	342.101	368.432
SC1CC1Cl	5236	108.583	C3H5ClS	2-chlorocyclopropane-1-thiol	10	5	InChI=1S/C3H5ClS/c4-2-1-3(2)5/h2-3,5H,1H2	InChIKey=VHSXRGJPKGSULF-UHFFFAOYSA-N	130.91	Pred	-53.37	Pred	N		3	5	0	0	0	1	0	0	0	0	0	0	1	0	0	94.82	95.145	112.125	130.681	150.088	169.994	190.214	211.71	238.191	264.609	290.948	317.193	343.341	369.39
SCC(Cl)=C	5237	108.583	C3H5ClS	2-chloroprop-2-ene-1-thiol	10	5	InChI=1S/C3H5ClS/c1-3(4)2-5/h5H,1-2H2	InChIKey=XFPQSVAVAYJASO-UHFFFAOYSA-N	110.92	Pred	-73.91	Pred	N		3	5	0	0	0	1	0	0	0	0	0	0	1	0	0	53.579	53.88	69.547	86.7	104.643	123.069	141.794	161.792	186.769	211.689	236.527	261.267	285.917	310.465
ClC1SCC1	5238	108.583	C3H5ClS	2-chlorothietane	10	5	InChI=1S/C3H5ClS/c4-3-1-2-5-3/h3H,1-2H2	InChIKey=UIAYOXXZYQPKGP-UHFFFAOYSA-N	123.39	Pred	-34.71	Pred	N		3	5	0	0	0	1	0	0	0	0	0	0	1	0	0	50.084	50.418	68.06	87.442	107.765	128.666	149.918	172.48	200.054	227.579	255.04	282.415	309.706	336.897
SCC=CCl	5239	108.583	C3H5ClS	3-chloroprop-2-ene-1-thiol	10	5	InChI=1S/C3H5ClS/c4-2-1-3-5/h1-2,5H,3H2	InChIKey=RPLQSFIORDJVEL-UHFFFAOYSA-N	126.21	Pred	-64.13	Pred	N		3	5	0	0	0	1	0	0	0	0	0	0	1	0	0	62.794	63.093	78.798	96.025	114.075	132.627	151.498	171.643	196.781	221.871	246.878	271.799	296.623	321.351
ClC1CSC1	5240	108.583	C3H5ClS	3-chlorothietane	10	5	InChI=1S/C3H5ClS/c4-3-1-5-2-3/h3H,1-2H2	InChIKey=XCXWYBUEHDEIQV-UHFFFAOYSA-N	123.39	Pred	-34.71	Pred	N		3	5	0	0	0	1	0	0	0	0	0	0	1	0	0	44.941	45.284	63.174	82.797	103.359	124.488	145.963	168.742	196.528	224.269	251.942	279.526	307.023	334.423
ClC(C1)=C1Cl	5247	108.949	C3H2Cl2	1,2-dichlorocycloprop-1-ene	7	5	InChI=1S/C3H2Cl2/c4-2-1-3(2)5/h1H2	InChIKey=MIWGFVCCCKZKCS-UHFFFAOYSA-N	81.95	Pred	-53.79	Pred	N		3	2	0	0	0	2	0	0	0	0	0	0	0	0	0	244.194	244.32	251.002	257.933	265.031	272.241	279.525	286.862	294.221	301.594	308.971	316.345	323.719	331.075
ClC1=CC1Cl	5248	108.949	C3H2Cl2	1,3-dichlorocycloprop-1-ene	7	5	InChI=1S/C3H2Cl2/c4-2-1-3(2)5/h1-2H	InChIKey=LMAFJUCOWFFROF-UHFFFAOYSA-N	92.46	Pred	-59.1	Pred	N		3	2	0	0	0	2	0	0	0	0	0	0	0	0	0	222.41	222.531	228.88	235.46	242.18	248.997	255.865	262.772	269.694	276.622	283.552	290.464	297.375	304.274
ClCC#CCl	5249	108.949	C3H2Cl2	1,3-dichloroprop-1-yne	7	5	InChI=1S/C3H2Cl2/c4-2-1-3-5/h2H2	InChIKey=QZNMPRPWDXTEQJ-UHFFFAOYSA-N	117.59	Pred	-14.32	Pred	N		3	2	0	0	0	2	0	0	0	0	0	0	0	0	0	176.367	176.473	181.967	187.668	193.514	199.468	205.493	211.569	217.681	223.813	229.955	236.096	242.23	248.366
ClC1(Cl)C=C1	5250	108.949	C3H2Cl2	3,3-dichlorocycloprop-1-ene	7	5	InChI=1S/C3H2Cl2/c4-3(5)1-2-3/h1-2H	InChIKey=LRDDINJMWZMACU-UHFFFAOYSA-N	70.29	Pred	-59.88	Pred	N		3	2	0	0	0	2	0	0	0	0	0	0	0	0	0	214.094	214.235	221.352	228.65	236.057	243.53	251.04	258.574	266.108	273.65	281.174	288.694	296.197	303.685
ClC(C#C)Cl	5251	108.949	C3H2Cl2	3,3-dichloroprop-1-yne	7	5	InChI=1S/C3H2Cl2/c1-2-3(4)5/h1,3H	InChIKey=ZPKJNYZSDAWAEA-UHFFFAOYSA-N	96.48	Pred	-57.55	Pred	N		3	2	0	0	0	2	0	0	0	0	0	0	0	0	0	163.178	163.292	169.206	175.293	181.48	187.745	194.06	200.409	206.778	213.152	219.529	225.9	232.268	238.624
CCBr	5252	108.966	C2H5Br	bromoethane	8	3	InChI=1S/C2H5Br/c1-2-3/h2H2,1H3	InChIKey=RDHPKYGYEGBMSE-UHFFFAOYSA-N	38.5	Exp	-118.6	Exp	Y	(Kladi et al. 2004)	2	5	0	0	1	0	0	0	0	0	0	0	0	0	0	-26.253	-26	-9.533	9.367	28.868	48.749	68.855	89.093	109.388	129.698	149.992	170.25	190.456	210.605
CC(N)P(=O)O	5255	109.065	C2H8NO2P	(1-aminoethyl)phosphinic acid	14	6	InChI=1S/C2H8NO2P/c1-2(3)6(4)5/h2,6H,3H2,1H3,(H,4,5)	InChIKey=TVKUNRSARHGLNB-UHFFFAOYSA-N	224.09	Pred	17.7	Pred	N		2	8	0	0	0	0	0	0	0	1	2	1	0	0	0	-424.009	-423.01	-371.907	-319.325	-265.953	-212.17	-158.222	-104.258	-50.377	3.363	57.995	116.556	175.137	233.286
O=P(CCN)O	5256	109.065	C2H8NO2P	(2-aminoethyl)phosphinic acid	14	6	InChI=1S/C2H8NO2P/c3-1-2-6(4)5/h6H,1-3H2,(H,4,5)	InChIKey=CFAOOHORWCGLMC-UHFFFAOYSA-N	235.25	Pred	28.46	Pred	Y	(DNP 2017)	2	8	0	0	0	0	0	0	0	1	2	1	0	0	0	-424.919	-423.942	-373.804	-322.129	-269.614	-216.664	-163.532	-110.369	-57.282	-4.33	49.517	107.304	165.104	222.487
CP(=O)(CN)O	5257	109.065	C2H8NO2P	(aminomethyl)(methyl)phosphinic acid	14	6	InChI=1S/C2H8NO2P/c1-6(4,5)2-3/h2-3H2,1H3,(H,4,5)	InChIKey=QLAUIXHXGPSZQW-UHFFFAOYSA-N	233.55	Pred	19.78	Pred	N		2	8	0	0	0	0	0	0	0	1	2	1	0	0	0	-438.174	-437.161	-385.346	-332.109	-278.11	-223.728	-169.188	-114.639	-60.176	-5.862	49.35	108.487	167.642	226.368
NP(OC)OC	5258	109.065	C2H8NO2P	dimethyl phosphoramidite	14	6	InChI=1S/C2H8NO2P/c1-4-6(3)5-2/h3H2,1-2H3	InChIKey=ACEMSBOZYKNMNV-UHFFFAOYSA-N	130.09	Pred	-28.61	Pred	N		2	8	0	0	0	0	0	0	0	1	2	1	0	0	0	-392.41	-391.457	-342.871	-292.903	-242.191	-191.11	-139.891	-88.672	-37.549	13.418	65.27	121.05	176.841	232.196
O=S(CN)(C)=O	5259	109.143	C2H7NO2S	(methylsulfonyl)methanamine	13	6	InChI=1S/C2H7NO2S/c1-6(4,5)2-3/h2-3H2,1H3	InChIKey=JYGWVCOFTZZSGS-UHFFFAOYSA-N	200.48	Pred	26.4	Pred	N		2	7	0	0	0	0	0	0	0	1	2	0	1	0	0	-207.133	-206.239	-160.516	-112.886	-64.29	-15.175	34.195	84.74	140.147	195.361	250.347	305.103	359.62	413.898
O=S(O)C(N)C	5260	109.143	C2H7NO2S	1-aminoethane-1-sulfinic acid	13	6	InChI=1S/C2H7NO2S/c1-2(3)6(4)5/h2H,3H2,1H3,(H,4,5)	InChIKey=QDTLBJBCSDJSCT-UHFFFAOYSA-N	259.03	Pred	52.9	Pred	N		2	7	0	0	0	0	0	0	0	1	2	0	1	0	0	-200.21	-199.349	-155.393	-109.656	-63.03	-15.942	31.364	79.825	133.131	186.234	239.102	291.738	344.123	396.271
O=S(CCN)O	5261	109.143	C2H7NO2S	2-aminoethane-1-sulfinic acid	13	6	InChI=1S/C2H7NO2S/c3-1-2-6(4)5/h1-3H2,(H,4,5)	InChIKey=VVIUBCNYACGLLV-UHFFFAOYSA-N	269.13	Pred	63.35	Pred	Y	(Irwin et al. 2012, ExPaSy 2015, DNP 2017)	2	7	0	0	0	0	0	0	0	1	2	0	1	0	0	-187.058	-186.191	-141.769	-95.497	-48.3	-0.607	47.322	96.412	150.36	204.113	257.637	310.919	363.97	416.774
O=S(O)N(C)C	5262	109.143	C2H7NO2S	dimethylsulfuramidous acid	13	6	InChI=1S/C2H7NO2S/c1-3(2)6(4)5/h1-2H3,(H,4,5)	InChIKey=SUZDSKMNCIZSIW-UHFFFAOYSA-N	240.18	Pred	29.5	Pred	N		2	7	0	0	0	0	0	0	0	1	2	0	1	0	0	-205.652	-204.792	-160.698	-114.798	-67.985	-20.689	26.832	75.5	129.02	182.335	235.421	288.261	340.855	393.205
O=S(N)(CC)=O	5263	109.143	C2H7NO2S	ethanesulfonamide	13	6	InChI=1S/C2H7NO2S/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)	InChIKey=ZCRZCMUDOWDGOB-UHFFFAOYSA-N	200.48	Pred	26.4	Pred	N		2	7	0	0	0	0	0	0	0	1	2	0	1	0	0	-242.531	-241.63	-195.548	-147.574	-98.647	-49.212	0.462	51.304	107.008	162.516	217.79	272.833	327.632	382.195
O=S(NC)(C)=O	5264	109.143	C2H7NO2S	N-methylmethanesulfonamide	13	6	InChI=1S/C2H7NO2S/c1-3-6(2,4)5/h3H,1-2H3	InChIKey=UHNHTTIUNATJKL-UHFFFAOYSA-N	184.65	Pred	17.98	Pred	N		2	7	0	0	0	0	0	0	0	1	2	0	1	0	0	-230.403	-229.529	-184.84	-138.243	-90.679	-42.6	5.722	55.212	109.567	163.721	217.648	271.34	324.793	377.997
NC(Cl)(F)(C=C)	5267	109.528	C3H5ClFN	1-chloro-1-fluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5ClFN/c1-2-3(4,5)6/h2H,1,6H2	InChIKey=VVSMAZKFMJCGQB-UHFFFAOYSA-N	78.12	Pred	-51.6	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-129.393	-128.763	-96.674	-63.86	-30.631	2.804	36.332	69.855	103.333	136.723	170.003	203.166	236.2	269.105
NC(Cl)(C1)(C1F)	5268	109.528	C3H5ClFN	1-chloro-2-fluorocyclopropan-1-amine	11	6	InChI=1S/C3H5ClFN/c4-3(6)1-2(3)5/h2H,1,6H2	InChIKey=GRFALENNZSMEIJ-UHFFFAOYSA-N	88.63	Pred	-30.07	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-59.724	-59.07	-25.873	8.153	42.642	77.368	112.187	147.017	181.801	216.498	251.083	285.554	319.895	354.101
NC(Cl)(C(F)=C)	5269	109.528	C3H5ClFN	1-chloro-2-fluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5ClFN/c1-2(5)3(4)6/h3H,1,6H2	InChIKey=MOSGZVAIOZZOBI-UHFFFAOYSA-N	94.5	Pred	-62.51	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-122.4	-121.772	-89.814	-57.066	-23.873	9.566	43.104	76.66	110.178	143.615	176.949	210.172	243.267	276.245
NC(Cl)(C=CF)	5270	109.528	C3H5ClFN	1-chloro-3-fluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5ClFN/c4-3(6)1-2-5/h1-3H,6H2	InChIKey=HOKYHKALVWDEQX-UHFFFAOYSA-N	110.19	Pred	-52.61	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-121.111	-120.491	-88.959	-56.597	-23.752	9.352	42.582	75.839	109.064	142.221	175.274	208.222	241.052	273.752
ClC(F)C1CN1	5271	109.528	C3H5ClFN	2-(chlorofluoromethyl)aziridine	11	6	InChI=1S/C3H5ClFN/c4-3(5)2-1-6-2/h2-3,6H,1H2	InChIKey=FXCYHSHJRATUJE-UHFFFAOYSA-N	106	Pred	-31.44	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-30.678	-30.045	2.498	36.057	70.198	104.646	139.239	173.866	208.473	242.999	277.43	311.749	345.94	380.009
FC1(CCl)CN1	5272	109.528	C3H5ClFN	2-(chloromethyl)-2-fluoroaziridine	11	6	InChI=1S/C3H5ClFN/c4-1-3(5)2-6-3/h6H,1-2H2	InChIKey=CKUAAAVYYDRRBA-UHFFFAOYSA-N	120.6	Pred	-7.73	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-38.021	-37.383	-4.75	28.856	63.006	97.443	132.005	166.592	201.137	235.612	269.973	304.215	338.337	372.32
FC1C(CCl)N1	5273	109.528	C3H5ClFN	2-(chloromethyl)-3-fluoroaziridine	11	6	InChI=1S/C3H5ClFN/c4-1-2-3(5)6-2/h2-3,6H,1H2	InChIKey=MSJMPQOPSHUPTP-UHFFFAOYSA-N	126.11	Pred	-20.19	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-27.459	-26.825	5.754	39.344	73.501	107.966	142.569	177.207	211.81	246.344	280.77	315.082	349.271	383.329
NC(F)(C1)(C1Cl)	5274	109.528	C3H5ClFN	2-chloro-1-fluorocyclopropan-1-amine	11	6	InChI=1S/C3H5ClFN/c4-2-1-3(2,5)6/h2H,1,6H2	InChIKey=HDLYSZGTFWWKDX-UHFFFAOYSA-N	101.8	Pred	-26.22	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-65.533	-64.892	-32.216	1.318	35.32	69.566	103.913	138.271	172.577	206.806	240.92	274.914	308.784	342.52
NC(F)(C(Cl)=C)	5275	109.528	C3H5ClFN	2-chloro-1-fluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5ClFN/c1-2(4)3(5)6/h3H,1,6H2	InChIKey=HOEDJAQZQDGJPL-UHFFFAOYSA-N	78.98	Pred	-67.04	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-109.459	-108.855	-77.944	-46.218	-14.038	18.388	50.924	83.47	115.983	148.419	180.745	212.959	245.049	277.011
ClC1(CF)CN1	5276	109.528	C3H5ClFN	2-chloro-2-(fluoromethyl)aziridine	11	6	InChI=1S/C3H5ClFN/c4-3(1-5)2-6-3/h6H,1-2H2	InChIKey=CALBIHUAPXTAII-UHFFFAOYSA-N	94.74	Pred	-15.28	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-19.693	-19.051	13.682	47.379	81.621	116.157	150.817	185.508	220.158	254.735	289.204	323.555	357.783	391.88
ClC1(F)C(C)N1	5277	109.528	C3H5ClFN	2-chloro-2-fluoro-3-methylaziridine	11	6	InChI=1S/C3H5ClFN/c1-2-3(4,5)6-2/h2,6H,1H3	InChIKey=GWMBHPPBYVPYGP-UHFFFAOYSA-N	87.68	Pred	-19.46	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-36.88	-36.23	-3.214	30.691	65.089	99.75	134.518	169.302	204.041	238.696	273.24	307.667	341.963	376.128
ClC1(F)NCC1	5278	109.528	C3H5ClFN	2-chloro-2-fluoroazetidine	11	6	InChI=1S/C3H5ClFN/c4-3(5)1-2-6-3/h6H,1-2H2	InChIKey=MQGLGPOGGGOMTH-UHFFFAOYSA-N	96.95	Pred	-16.39	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-99.551	-98.883	-64.724	-29.556	6.163	42.183	78.329	114.506	150.647	186.714	222.668	258.517	294.232	329.821
NC(C1)(C1(Cl)F)	5279	109.528	C3H5ClFN	2-chloro-2-fluorocyclopropan-1-amine	11	6	InChI=1S/C3H5ClFN/c4-3(5)1-2(3)6/h2H,1,6H2	InChIKey=PBECTXZCMGODTN-UHFFFAOYSA-N	88.63	Pred	-30.07	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-45.601	-44.964	-12.387	21.032	54.929	89.073	123.322	157.58	191.802	225.939	259.966	293.876	327.665	361.316
ClC1C(CF)N1	5280	109.528	C3H5ClFN	2-chloro-3-(fluoromethyl)aziridine	11	6	InChI=1S/C3H5ClFN/c4-3-2(1-5)6-3/h2-3,6H,1H2	InChIKey=BFCHECGGDGTPEK-UHFFFAOYSA-N	113.4	Pred	-23.9	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-16.534	-15.905	16.413	49.755	83.67	117.898	152.266	186.676	221.057	255.364	289.569	323.662	357.624	391.469
FC1C(Cl)(C)N1	5281	109.528	C3H5ClFN	2-chloro-3-fluoro-2-methylaziridine	11	6	InChI=1S/C3H5ClFN/c1-3(4)2(5)6-3/h2,6H,1H3	InChIKey=LDAMNISQSXRCQM-UHFFFAOYSA-N	87.68	Pred	-19.46	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-36.522	-35.875	-2.74	31.27	65.773	100.529	135.383	170.254	205.07	239.803	274.42	308.915	343.281	377.514
ClC1NCC1F	5282	109.528	C3H5ClFN	2-chloro-3-fluoroazetidine	11	6	InChI=1S/C3H5ClFN/c4-3-2(5)1-6-3/h2-3,6H,1H2	InChIKey=NTCWTADFUOHNFE-UHFFFAOYSA-N	115.56	Pred	-25.03	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-72.374	-71.714	-37.828	-2.885	32.65	68.507	104.505	140.543	176.554	212.491	248.326	284.043	319.644	355.108
NC(C1Cl)(C1F)	5283	109.528	C3H5ClFN	2-chloro-3-fluorocyclopropan-1-amine	11	6	InChI=1S/C3H5ClFN/c4-1-2(5)3(1)6/h1-3H,6H2	InChIKey=NIRIHTZLEFIKAN-UHFFFAOYSA-N	107.47	Pred	-38.63	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-36.907	-36.263	-3.354	30.46	64.776	99.371	134.085	168.822	203.521	238.152	272.679	307.086	341.368	375.526
NC(C(Cl)=CF)	5284	109.528	C3H5ClFN	2-chloro-3-fluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5ClFN/c4-3(1-5)2-6/h1H,2,6H2	InChIKey=WYPBDOLOFQNGLV-UHFFFAOYSA-N	102.99	Pred	-54.19	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-87.542	-86.944	-56.345	-24.891	7.06	39.293	71.664	104.066	136.444	168.759	200.975	233.081	265.069	296.934
ClC1CC(F)N1	5285	109.528	C3H5ClFN	2-chloro-4-fluoroazetidine	11	6	InChI=1S/C3H5ClFN/c4-2-1-3(5)6-2/h2-3,6H,1H2	InChIKey=WWUWUVOYIUJHJC-UHFFFAOYSA-N	115.56	Pred	-25.03	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-84.547	-83.881	-49.9	-14.879	20.713	56.609	92.64	128.7	164.728	200.681	236.527	272.251	307.862	343.335
NC(F)(C=CCl)	5286	109.528	C3H5ClFN	3-chloro-1-fluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5ClFN/c4-2-1-3(5)6/h1-3H,6H2	InChIKey=ZMYCYDHDAHXCIU-UHFFFAOYSA-N	95.05	Pred	-57.03	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-102.196	-101.575	-69.769	-37.105	-3.939	29.49	63.051	96.639	130.199	163.686	197.069	230.346	263.499	296.536
ClC1C(F)(C)N1	5287	109.528	C3H5ClFN	3-chloro-2-fluoro-2-methylaziridine	11	6	InChI=1S/C3H5ClFN/c1-3(5)2(4)6-3/h2,6H,1H3	InChIKey=LKMOJWINBNYXJL-UHFFFAOYSA-N	100.87	Pred	-15.61	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-40.058	-39.415	-6.46	27.37	61.685	96.245	130.902	165.566	200.178	234.704	269.115	303.397	337.554	371.578
FC1NCC1Cl	5288	109.528	C3H5ClFN	3-chloro-2-fluoroazetidine	11	6	InChI=1S/C3H5ClFN/c4-2-1-6-3(2)5/h2-3,6H,1H2	InChIKey=AFHJVEDIEJKKDX-UHFFFAOYSA-N	115.56	Pred	-25.03	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-74.896	-74.231	-40.272	-5.228	30.422	66.403	102.532	138.704	174.851	210.929	246.903	282.766	318.51	354.123
NC(C(F)=CCl)	5289	109.528	C3H5ClFN	3-chloro-2-fluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5ClFN/c4-1-3(5)2-6/h1H,2,6H2	InChIKey=NRDXOPVWCQIFLD-UHFFFAOYSA-N	102.99	Pred	-54.19	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-88.254	-87.632	-55.958	-23.428	9.603	42.908	76.343	109.814	143.253	176.628	209.903	243.068	276.117	309.036
ClC1(F)CNC1	5290	109.528	C3H5ClFN	3-chloro-3-fluoroazetidine	11	6	InChI=1S/C3H5ClFN/c4-3(5)1-6-2-3/h6H,1-2H2	InChIKey=NKUPMQJEPRHFDR-UHFFFAOYSA-N	96.95	Pred	-16.39	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-81.44	-80.771	-46.62	-11.42	24.362	60.461	96.699	132.98	169.237	205.417	241.488	277.461	313.299	349.018
NC(C=C(Cl)F)	5291	109.528	C3H5ClFN	3-chloro-3-fluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5ClFN/c4-3(5)1-2-6/h1H,2,6H2	InChIKey=SYNAPOBQQNPJIB-UHFFFAOYSA-N	102.99	Pred	-54.19	Pred	N		3	5	0	0	0	1	1	0	0	1	0	0	0	0	0	-91.823	-91.222	-60.58	-29.078	2.931	35.221	67.651	100.116	132.561	164.938	197.218	229.395	261.452	293.387
NCOC(C)Cl	5292	109.553	C3H8ClNO	(1-chloroethoxy)methanamine	14	6	InChI=1S/C3H8ClNO/c1-3(4)6-2-5/h3H,2,5H2,1H3	InChIKey=IERGALXOBZIVGW-UHFFFAOYSA-N	124.97	Pred	-34.94	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-132.493	-131.522	-82.01	-31.157	20.44	72.43	124.575	176.739	228.817	280.754	332.505	384.05	435.392	486.512
NCOCCCl	5293	109.553	C3H8ClNO	(2-chloroethoxy)methanamine	14	6	InChI=1S/C3H8ClNO/c4-1-2-6-3-5/h1-3,5H2	InChIKey=URVWTQZGXMRMBR-UHFFFAOYSA-N	150.87	Pred	-19.87	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-110.27	-109.329	-61.399	-12	38.234	88.921	139.804	190.731	241.599	292.337	342.902	393.28	443.451	493.406
NC(OCCl)C	5294	109.553	C3H8ClNO	1-(chloromethoxy)ethan-1-amine	14	6	InChI=1S/C3H8ClNO/c1-3(5)6-2-4/h3H,2,5H2,1H3	InChIKey=HURLYVXXCBMSEY-UHFFFAOYSA-N	137.43	Pred	-31.3	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-144.677	-143.713	-94.509	-43.944	7.379	59.1	110.985	162.884	214.701	266.381	317.873	369.168	420.253	471.11
CNCOCCl	5295	109.553	C3H8ClNO	1-(chloromethoxy)-N-methylmethanamine	14	6	InChI=1S/C3H8ClNO/c1-5-3-6-2-4/h5H,2-3H2,1H3	InChIKey=SLRSWMSKWYCPCL-UHFFFAOYSA-N	133.37	Pred	-40.28	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-105.189	-104.224	-54.823	-3.96	47.734	99.865	152.194	204.548	256.844	308.999	360.984	412.764	464.344	515.699
NC(Cl)C(O)(C)	5296	109.553	C3H8ClNO	1-amino-1-chloropropan-2-ol	14	6	InChI=1S/C3H8ClNO/c1-2(6)3(4)5/h2-3,6H,5H2,1H3	InChIKey=HVMIOLXPDYXXEZ-UHFFFAOYSA-N	164.6	Pred	-11.57	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-171.591	-170.613	-120.77	-69.664	-17.854	34.319	86.627	138.94	191.159	243.235	295.116	346.796	398.268	449.517
NCC(Cl)(C)O	5297	109.553	C3H8ClNO	1-amino-2-chloropropan-2-ol	14	6	InChI=1S/C3H8ClNO/c1-3(4,6)2-5/h6H,2,5H2,1H3	InChIKey=BVOJRANVHNNKRJ-UHFFFAOYSA-N	147.04	Pred	-0.49	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-178.575	-177.582	-127.02	-75.163	-22.593	30.348	83.436	136.531	189.539	242.4	295.073	347.546	399.806	451.842
NCC(O)(CCl)	5298	109.553	C3H8ClNO	1-amino-3-chloropropan-2-ol	14	6	InChI=1S/C3H8ClNO/c4-1-3(6)2-5/h3,6H,1-2,5H2	InChIKey=CYJBWQFWXJKKMS-UHFFFAOYSA-N	188.65	Pred	2.95	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-129.688	-128.73	-79.946	-29.769	21.188	72.559	124.109	175.677	227.178	278.535	329.717	380.704	431.484	482.041
NC(C)(OC)Cl	5299	109.553	C3H8ClNO	1-chloro-1-methoxyethan-1-amine	14	6	InChI=1S/C3H8ClNO/c1-3(4,5)6-2/h5H2,1-2H3	InChIKey=NXKCCRQMFLAZAS-UHFFFAOYSA-N	102.88	Pred	-32.68	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-152.11	-151.13	-101.364	-50.372	1.3	53.32	105.466	157.611	209.652	261.544	313.242	364.733	416.009	467.065
CNC(OC)Cl	5300	109.553	C3H8ClNO	1-chloro-1-methoxy-N-methylmethanamine	14	6	InChI=1S/C3H8ClNO/c1-5-3(4)6-2/h3,5H,1-2H3	InChIKey=FERREGMEVWIQDF-UHFFFAOYSA-N	106.66	Pred	-55.58	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-79.721	-78.757	-29.346	21.42	72.949	124.876	176.964	229.067	281.088	332.971	384.661	436.153	487.424	538.478
CNCC(O)(Cl)	5301	109.553	C3H8ClNO	1-chloro-2-(methylamino)ethan-1-ol	14	6	InChI=1S/C3H8ClNO/c1-5-2-3(4)6/h3,5-6H,2H2,1H3	InChIKey=WEANSIPJLSYQNX-UHFFFAOYSA-N	160.74	Pred	-20.5	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-126.094	-125.133	-76.059	-25.596	25.651	77.311	129.138	180.992	232.769	284.411	335.868	387.12	438.167	488.997
NC(COC)Cl	5302	109.553	C3H8ClNO	1-chloro-2-methoxyethan-1-amine	14	6	InChI=1S/C3H8ClNO/c1-6-2-3(4)5/h3H,2,5H2,1H3	InChIKey=AUKHQJRUCIUOIV-UHFFFAOYSA-N	124.97	Pred	-34.94	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-116.123	-115.19	-67.65	-18.744	30.929	81.015	131.26	181.534	231.731	281.792	331.669	381.342	430.811	480.059
ClCNCOC	5303	109.553	C3H8ClNO	1-chloro-N-(methoxymethyl)methanamine	14	6	InChI=1S/C3H8ClNO/c1-6-3-5-2-4/h5H,2-3H2,1H3	InChIKey=UNEOURAIVJOZHW-UHFFFAOYSA-N	133.37	Pred	-40.28	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-92.961	-92.012	-43.567	6.321	57.021	108.156	159.473	210.828	262.114	313.264	364.235	415.009	465.574	515.923
C(Cl)NCC(O)	5304	109.553	C3H8ClNO	2-((chloromethyl)amino)ethan-1-ol	14	6	InChI=1S/C3H8ClNO/c4-3-5-1-2-6/h5-6H,1-3H2	InChIKey=ITPMMMXWTRWEIM-UHFFFAOYSA-N	191.58	Pred	-3.99	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-138.998	-138.072	-90.751	-42.01	7.529	57.487	107.625	157.789	207.879	257.834	307.613	357.191	406.56	455.715
NCCOC(Cl)	5305	109.553	C3H8ClNO	2-(chloromethoxy)ethan-1-amine	14	6	InChI=1S/C3H8ClNO/c4-3-6-2-1-5/h1-3,5H2	InChIKey=PYGILZMZLVGJBC-UHFFFAOYSA-N	150.87	Pred	-19.87	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-100.351	-99.382	-49.895	1.063	52.855	105.098	157.538	210.011	262.424	314.716	366.825	418.743	470.457	521.95
NC(C)C(O)(Cl)	5306	109.553	C3H8ClNO	2-amino-1-chloropropan-1-ol	14	6	InChI=1S/C3H8ClNO/c1-2(5)3(4)6/h2-3,6H,5H2,1H3	InChIKey=CVZQXWOHPXJAEZ-UHFFFAOYSA-N	164.6	Pred	-11.57	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-160.432	-159.474	-110.519	-60.246	-9.24	42.154	93.698	145.258	196.732	248.067	299.218	350.163	400.903	451.421
NC(Cl)(C)C(O)	5307	109.553	C3H8ClNO	2-amino-2-chloropropan-1-ol	14	6	InChI=1S/C3H8ClNO/c1-3(4,5)2-6/h6H,2,5H2,1H3	InChIKey=LQWAASYFSXVGRX-UHFFFAOYSA-N	164.29	Pred	4.55	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-178.854	-177.864	-127.409	-75.739	-23.404	29.274	82.069	134.862	187.556	240.091	292.435	344.578	396.498	448.199
NC(CCl)C(O)	5308	109.553	C3H8ClNO	2-amino-3-chloropropan-1-ol	14	6	InChI=1S/C3H8ClNO/c4-1-3(5)2-6/h3,6H,1-2,5H2	InChIKey=YNTAOEPAYSOYRR-UHFFFAOYSA-N	195.21	Pred	4.86	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-136.485	-135.523	-86.362	-35.796	15.549	67.311	119.242	171.197	223.078	274.824	326.394	377.763	428.926	479.865
NC(OC)CCl	5309	109.553	C3H8ClNO	2-chloro-1-methoxyethan-1-amine	14	6	InChI=1S/C3H8ClNO/c1-6-3(5)2-4/h3H,2,5H2,1H3	InChIKey=NKGBGTHIKMGMON-UHFFFAOYSA-N	137.43	Pred	-31.3	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-116.816	-115.869	-67.675	-18.096	32.266	83.038	133.982	184.95	235.848	286.605	337.183	387.56	437.728	487.68
CNC(Cl)C(O)	5310	109.553	C3H8ClNO	2-chloro-2-(methylamino)ethan-1-ol	14	6	InChI=1S/C3H8ClNO/c1-5-3(4)2-6/h3,5-6H,2H2,1H3	InChIKey=PKGPQAUHSDSACD-UHFFFAOYSA-N	167.68	Pred	-18.47	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-139.095	-138.124	-88.492	-37.492	14.282	66.453	118.797	171.155	223.439	275.584	327.543	379.305	430.857	482.18
NCC(OC)Cl	5311	109.553	C3H8ClNO	2-chloro-2-methoxyethan-1-amine	14	6	InChI=1S/C3H8ClNO/c1-6-3(4)2-5/h3H,2,5H2,1H3	InChIKey=UOLGLFWGYYSHIA-UHFFFAOYSA-N	124.97	Pred	-34.94	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-110.024	-109.064	-60.007	-9.579	41.627	93.253	145.045	196.868	248.615	300.225	351.654	402.89	453.914	504.721
NCCC(O)(Cl)	5312	109.553	C3H8ClNO	3-amino-1-chloropropan-1-ol	14	6	InChI=1S/C3H8ClNO/c4-3(6)1-2-5/h3,6H,1-2,5H2	InChIKey=JESSXSHIONADDF-UHFFFAOYSA-N	177.37	Pred	-0.34	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-146.758	-145.804	-97.033	-46.898	4.004	55.313	106.786	158.289	209.714	261.003	312.112	363.026	413.729	464.22
NCC(Cl)C(O)	5313	109.553	C3H8ClNO	3-amino-2-chloropropan-1-ol	14	6	InChI=1S/C3H8ClNO/c4-3(1-5)2-6/h3,6H,1-2,5H2	InChIKey=ZLTRGJLBUGKEDQ-UHFFFAOYSA-N	184.08	Pred	1.62	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-129.341	-128.394	-79.949	-30.132	20.466	71.467	122.642	173.843	224.969	275.959	326.77	377.387	427.793	477.985
NC(Cl)CC(O)	5314	109.553	C3H8ClNO	3-amino-3-chloropropan-1-ol	14	6	InChI=1S/C3H8ClNO/c4-3(5)1-2-6/h3,6H,1-2,5H2	InChIKey=NUJBUZAHMFBGBF-UHFFFAOYSA-N	184.08	Pred	1.62	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-161.638	-160.672	-111.406	-60.809	-9.461	42.284	94.188	146.107	197.95	249.651	301.172	352.497	403.608	454.5
NC(OCC)Cl	5315	109.553	C3H8ClNO	chloro(ethoxy)methanamine	14	6	InChI=1S/C3H8ClNO/c1-2-6-3(4)5/h3H,2,5H2,1H3	InChIKey=VIEFFIYMQIANOD-UHFFFAOYSA-N	124.97	Pred	-34.94	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-142.408	-141.462	-93.225	-43.642	6.703	57.445	108.347	159.272	210.117	260.819	311.338	361.662	411.777	461.663
CN(O)C(C)Cl	5316	109.553	C3H8ClNO	N-(1-chloroethyl)-N-methylhydroxylamine	14	6	InChI=1S/C3H8ClNO/c1-3(4)5(2)6/h3,6H,1-2H3	InChIKey=HZWURKZAMKWYMS-UHFFFAOYSA-N	229.52	Pred	12.57	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-34.65	-33.669	16.177	67.343	119.231	171.493	223.898	276.304	328.619	380.787	432.761	484.525	536.08	587.413
ClC(C)NOC	5317	109.553	C3H8ClNO	N-(1-chloroethyl)-O-methylhydroxylamine	14	6	InChI=1S/C3H8ClNO/c1-3(4)5-6-2/h3,5H,1-2H3	InChIKey=ALLWMHCJQDBNMC-UHFFFAOYSA-N	106.66	Pred	-55.58	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-28.604	-27.64	21.452	71.914	123.135	174.759	226.544	278.342	330.051	381.621	433.006	484.189	535.151	585.898
ClC(CC)NO	5318	109.553	C3H8ClNO	N-(1-chloropropyl)hydroxylamine	14	6	InChI=1S/C3H8ClNO/c1-2-3(4)5-6/h3,5-6H,2H2,1H3	InChIKey=KQZVZUUKPNVBAT-UHFFFAOYSA-N	183.12	Pred	-13.96	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-62.017	-61.054	-11.826	38.775	90.153	141.943	193.898	245.881	297.794	349.565	401.161	452.555	503.743	554.71
ClCCN(O)C	5319	109.553	C3H8ClNO	N-(2-chloroethyl)-N-methylhydroxylamine	14	6	InChI=1S/C3H8ClNO/c1-5(6)3-2-4/h6H,2-3H2,1H3	InChIKey=SVNBAUZIBZZTSX-UHFFFAOYSA-N	250.2	Pred	26.1	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-24.476	-23.532	24.651	74.221	124.572	175.329	226.254	277.199	328.061	378.785	429.326	479.664	529.79	579.692
ClCCNOC	5320	109.553	C3H8ClNO	N-(2-chloroethyl)-O-methylhydroxylamine	14	6	InChI=1S/C3H8ClNO/c1-6-5-3-2-4/h5H,2-3H2,1H3	InChIKey=WLJSSQCPWXVWLX-UHFFFAOYSA-N	133.37	Pred	-40.28	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	2.378	3.338	52.372	102.882	154.232	206.025	258.009	310.032	361.987	413.804	465.448	516.895	568.135	619.158
ClC(C)CNO	5321	109.553	C3H8ClNO	N-(2-chloropropyl)hydroxylamine	14	6	InChI=1S/C3H8ClNO/c1-3(4)2-5-6/h3,5-6H,2H2,1H3	InChIKey=JOJIMXSDLOHMED-UHFFFAOYSA-N	183.12	Pred	-13.96	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-59.27	-58.303	-8.898	41.919	93.536	145.581	197.798	250.05	302.233	354.282	406.153	457.825	509.297	560.54
CN(OC)CCl	5322	109.553	C3H8ClNO	N-(chloromethyl)-N,O-dimethylhydroxylamine	14	6	InChI=1S/C3H8ClNO/c1-5(3-4)6-2/h3H2,1-2H3	InChIKey=SBNYWHYERICXHW-UHFFFAOYSA-N	112.6	Pred	-56.44	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	9.959	10.908	59.367	109.204	159.818	210.827	261.998	313.174	364.269	415.213	465.971	516.523	566.855	616.968
ClCN(O)CC	5323	109.553	C3H8ClNO	N-(chloromethyl)-N-ethylhydroxylamine	14	6	InChI=1S/C3H8ClNO/c1-2-5(6)3-4/h6H,2-3H2,1H3	InChIKey=KOHMRIMYCTXDAL-UHFFFAOYSA-N	250.2	Pred	26.1	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-19.694	-18.733	30.338	80.781	131.987	183.59	235.352	287.129	338.822	390.372	441.734	492.895	543.842	594.569
ClCNOCC	5324	109.553	C3H8ClNO	N-(chloromethyl)-O-ethylhydroxylamine	14	6	InChI=1S/C3H8ClNO/c1-2-6-5-3-4/h5H,2-3H2,1H3	InChIKey=MVGWQHARHMIIDI-UHFFFAOYSA-N	133.37	Pred	-40.28	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	1.843	2.786	51.057	100.786	151.348	202.348	253.538	304.762	355.919	406.942	457.792	508.435	558.876	609.094
CNOC(C)Cl	5325	109.553	C3H8ClNO	O-(1-chloroethyl)-N-methylhydroxylamine	14	6	InChI=1S/C3H8ClNO/c1-3(4)6-5-2/h3,5H,1-2H3	InChIKey=BJGWRRWXGHLNNK-UHFFFAOYSA-N	106.66	Pred	-55.58	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-38.4	-37.432	11.951	62.725	114.282	166.251	218.394	270.555	322.64	374.581	426.341	477.898	529.248	580.372
NOC(CC)Cl	5326	109.553	C3H8ClNO	O-(1-chloropropyl)hydroxylamine	14	6	InChI=1S/C3H8ClNO/c1-2-3(4)6-5/h3H,2,5H2,1H3	InChIKey=SSVIVQOLOWFCOJ-UHFFFAOYSA-N	124.97	Pred	-34.94	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-42.712	-41.742	7.769	58.675	110.38	162.511	214.817	267.154	319.424	371.555	423.514	475.274	526.828	578.167
CNOCCCl	5327	109.553	C3H8ClNO	O-(2-chloroethyl)-N-methylhydroxylamine	14	6	InChI=1S/C3H8ClNO/c1-5-6-3-2-4/h5H,2-3H2,1H3	InChIKey=JCDZKVCENDVKLC-UHFFFAOYSA-N	133.37	Pred	-40.28	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-1.088	-0.159	47.165	95.961	145.594	195.675	245.947	296.253	346.495	396.604	446.537	496.275	545.799	595.108
NOCC(C)Cl	5328	109.553	C3H8ClNO	O-(2-chloropropyl)hydroxylamine	14	6	InChI=1S/C3H8ClNO/c1-3(4)2-6-5/h3H,2,5H2,1H3	InChIKey=ZKYGUKVGOPNXLZ-UHFFFAOYSA-N	124.97	Pred	-34.94	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-27.369	-26.423	21.927	71.675	122.223	173.195	224.353	275.541	326.658	377.645	428.457	479.071	529.479	579.664
NOCCCCl	5329	109.553	C3H8ClNO	O-(3-chloropropyl)hydroxylamine	14	6	InChI=1S/C3H8ClNO/c4-2-1-3-6-5/h1-3,5H2	InChIKey=BAXBNCGCWYSPDM-UHFFFAOYSA-N	150.87	Pred	-19.87	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-15.303	-14.352	34.243	84.319	135.246	186.63	238.215	289.847	341.416	392.868	444.145	495.227	546.112	596.777
CN(OCCl)C	5330	109.553	C3H8ClNO	O-(chloromethyl)-N,N-dimethylhydroxylamine	14	6	InChI=1S/C3H8ClNO/c1-5(2)6-3-4/h3H2,1-2H3	InChIKey=YIHVRURYDQKBQV-UHFFFAOYSA-N	112.6	Pred	-56.44	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-7.656	-6.702	41.982	92.05	142.889	194.121	245.513	296.918	348.231	399.398	450.379	501.153	551.713	602.038
CCNOCCl	5331	109.553	C3H8ClNO	O-(chloromethyl)-N-ethylhydroxylamine	14	6	InChI=1S/C3H8ClNO/c1-2-5-6-3-4/h5H,2-3H2,1H3	InChIKey=SWXYAUUFYIRYBN-UHFFFAOYSA-N	133.37	Pred	-40.28	Pred	N		3	8	0	0	0	1	0	0	0	1	1	0	0	0	0	-17.343	-16.382	32.705	83.267	134.664	186.498	238.522	290.586	342.574	394.431	446.11	497.596	548.868	599.92
N#CC(Cl)Cl	5332	109.937	C2HCl2N	2,2-dichloroacetonitrile	6	5	InChI=1S/C2HCl2N/c3-2(4)1-5/h2H	InChIKey=STZZWJCGRKXEFF-UHFFFAOYSA-N	112.5	Exp	-36.34	Pred	Y	(Ballschmiter 2003)	2	1	0	0	0	2	0	0	0	1	0	0	0	0	0	85.769	85.938	94.625	103.388	112.179	120.972	129.755	138.525	147.264	155.993	164.679	173.345	181.983	190.59
ClC(N1)=C1Cl	5333	109.937	C2HCl2N	2,3-dichloro-1H-azirine	6	5	InChI=1S/C2HCl2N/c3-1-2(4)5-1/h5H	InChIKey=FFXBBMYOVRNSIV-UHFFFAOYSA-N	120.6	Pred	4.37	Pred	N		2	1	0	0	0	2	0	0	0	1	0	0	0	0	0	265.856	266.021	274.257	282.466	290.621	298.714	306.748	314.716	322.632	330.491	338.297	346.058	353.774	361.449
NCBr	5335	109.954	CH4BrN	bromomethanamine	7	3	InChI=1S/CH4BrN/c2-1-3/h1,3H2	InChIKey=QWVSXPISPLPZQU-UHFFFAOYSA-N	93.58	Pred	-44.05	Pred	N		1	4	0	0	1	0	0	0	0	1	0	0	0	0	0	19.494	19.794	38.452	59.384	80.791	102.472	124.308	146.213	168.138	190.038	211.895	233.692	255.424	277.077
O=PC(F)=CF	5336	110	C2HF2OP	(1,2-difluorovinyl)(oxo)phosphane	7	6	InChI=1S/C2HF2OP/c3-1-2(4)6-5/h1H	InChIKey=WKGMZSMZFURUOT-UHFFFAOYSA-N	90.1	Pred	-86.7	Pred	N		2	1	0	0	0	0	2	0	0	0	1	1	0	0	0	-606.497	-606.323	-597.378	-588.435	-579.67	-571.169	-562.963	-555.081	-547.532	-540.307	-532.332	-520.535	-508.819	-497.592
O=PC=C(F)F	5337	110	C2HF2OP	(2,2-difluorovinyl)(oxo)phosphane	7	6	InChI=1S/C2HF2OP/c3-2(4)1-6-5/h1H	InChIKey=RIKHGXCXHGBYJX-UHFFFAOYSA-N	90.1	Pred	-86.7	Pred	N		2	1	0	0	0	0	2	0	0	0	1	1	0	0	0	-632.795	-632.624	-623.755	-614.87	-606.149	-597.688	-589.513	-581.666	-574.143	-566.942	-558.992	-547.216	-535.52	-524.31
O=CP(=O)(O)O	5338	110.005	CH3O4P	formylphosphonic acid	9	6	InChI=1S/CH3O4P/c2-1-6(3,4)5/h1H,(H2,3,4,5)	InChIKey=DEBRGDVXKPMWQZ-UHFFFAOYSA-N	290.08	Pred	32.78	Pred	N		1	3	0	0	0	0	0	0	0	0	4	1	0	0	0	-918.677	-918.092	-888.293	-858.08	-827.715	-797.328	-766.983	-736.725	-706.577	-676.552	-645.573	-610.588	-575.505	-540.749
O=P(C(F)=C)O	5339	110.024	C2H4FO2P	(1-fluorovinyl)phosphinic acid	10	6	InChI=1S/C2H4FO2P/c1-2(3)6(4)5/h6H,1H2,(H,4,5)	InChIKey=AUAARCYPWSXPFS-UHFFFAOYSA-N	178.52	Pred	-37.3	Pred	N		2	4	0	0	0	0	1	0	0	0	2	1	0	0	0	-603.07	-602.543	-575.454	-547.624	-519.408	-490.995	-462.5	-434.002	-405.532	-377.131	-347.735	-314.3	-280.739	-247.475
O=P(C=CF)O	5341	110.024	C2H4FO2P	(2-fluorovinyl)phosphinic acid	10	6	InChI=1S/C2H4FO2P/c3-1-2-6(4)5/h1-2,6H,(H,4,5)	InChIKey=IPGPPIIQBNRDMO-UHFFFAOYSA-N	192	Pred	-28.04	Pred	N		2	4	0	0	0	0	1	0	0	0	2	1	0	0	0	-590.993	-590.449	-562.706	-534.17	-505.217	-476.044	-446.774	-417.492	-388.234	-359.036	-328.842	-294.606	-260.242	-226.174
O=P1(O)C(F)C1	5343	110.024	C2H4FO2P	2-fluoro-1-hydroxyphosphirane 1-oxide	10	6	InChI=1S/C2H4FO2P/c3-2-1-6(2,4)5/h2H,1H2,(H,4,5)	InChIKey=DMQOWIVUQGQZCS-UHFFFAOYSA-N	185.43	Pred	-24.88	Pred	N		2	4	0	0	0	0	1	0	0	0	2	1	0	0	0	-528.894	-528.403	-503.214	-477.375	-451.191	-424.829	-398.389	-371.942	-345.532	-319.181	-291.836	-260.444	-228.919	-197.693
PC(C=C)(F)F	5344	110.044	C3H5F2P	(1,1-difluoroallyl)phosphane	11	6	InChI=1S/C3H5F2P/c1-2-3(4,5)6/h2H,1,6H2	InChIKey=DWPHNOVNGABOQT-UHFFFAOYSA-N	36.99	Pred	-104.22	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-392.292	-391.793	-366.115	-339.496	-312.332	-284.853	-257.202	-229.472	-201.727	-174.009	-145.269	-112.467	-79.523	-46.855
PC(F)C(F)=C	5345	110.044	C3H5F2P	(1,2-difluoroallyl)phosphane	11	6	InChI=1S/C3H5F2P/c1-2(4)3(5)6/h3H,1,6H2	InChIKey=ULAACWNYAUTATQ-UHFFFAOYSA-N	40.23	Pred	-118.97	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-348.063	-347.581	-322.794	-297.009	-270.65	-243.951	-217.07	-190.098	-163.112	-136.144	-108.159	-76.102	-43.9	-11.985
CPC(F)=CF	5346	110.044	C3H5F2P	(1,2-difluorovinyl)(methyl)phosphane	11	6	InChI=1S/C3H5F2P/c1-6-3(5)2-4/h2,6H,1H3	InChIKey=DODLNEXVRWTNOH-UHFFFAOYSA-N	43.53	Pred	-120.35	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-355.523	-355.052	-330.789	-305.578	-279.812	-253.713	-227.439	-201.08	-174.697	-148.334	-120.953	-89.499	-57.892	-26.572
PC(F)C=CF	5347	110.044	C3H5F2P	(1,3-difluoroallyl)phosphane	11	6	InChI=1S/C3H5F2P/c4-2-1-3(5)6/h1-3H,6H2	InChIKey=NQXILHFFXVABEW-UHFFFAOYSA-N	57.2	Pred	-108.69	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-340.384	-339.904	-315.029	-289.119	-262.592	-235.706	-208.609	-181.418	-154.193	-126.984	-98.749	-66.445	-33.986	-1.812
CPC=C(F)F	5348	110.044	C3H5F2P	(2,2-difluorovinyl)(methyl)phosphane	11	6	InChI=1S/C3H5F2P/c1-6-2-3(4)5/h2,6H,1H3	InChIKey=ZMFXFBDEIODBKT-UHFFFAOYSA-N	43.53	Pred	-120.35	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-395.144	-394.675	-370.336	-345.034	-319.164	-292.961	-266.574	-240.101	-213.596	-187.114	-159.606	-128.026	-96.293	-64.845
PCC(F)=CF	5349	110.044	C3H5F2P	(2,3-difluoroallyl)phosphane	11	6	InChI=1S/C3H5F2P/c4-1-3(5)2-6/h1H,2,6H2	InChIKey=FRGSFDTZIBMQLE-UHFFFAOYSA-N	65.59	Pred	-105.72	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-337.725	-337.253	-312.826	-287.367	-261.292	-234.858	-208.222	-181.489	-154.726	-127.986	-100.214	-68.377	-36.384	-4.68
PCC=C(F)F	5350	110.044	C3H5F2P	(3,3-difluoroallyl)phosphane	11	6	InChI=1S/C3H5F2P/c4-3(5)1-2-6/h1H,2,6H2	InChIKey=GNKKCPBOZFMKTQ-UHFFFAOYSA-N	65.59	Pred	-105.72	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-366.395	-365.922	-341.485	-316.004	-289.916	-263.459	-236.797	-210.035	-183.247	-156.468	-128.666	-96.788	-64.754	-33.008
FC(PC=C)F	5351	110.044	C3H5F2P	(difluoromethyl)(vinyl)phosphane	11	6	InChI=1S/C3H5F2P/c1-2-6-3(4)5/h2-3,6H,1H2	InChIKey=DMCZZOKQYHQOFX-UHFFFAOYSA-N	24.72	Pred	-124.7	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-368.629	-368.144	-343.086	-317.044	-290.431	-263.472	-236.325	-209.085	-181.825	-154.576	-126.295	-93.951	-61.449	-29.229
FCPC(F)=C	5352	110.044	C3H5F2P	(fluoromethyl)(1-fluorovinyl)phosphane	11	6	InChI=1S/C3H5F2P/c1-3(5)6-2-4/h6H,1-2H2	InChIKey=ANINJEQIPQTGAE-UHFFFAOYSA-N	33.48	Pred	-121.62	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-339.633	-339.154	-314.371	-288.613	-262.29	-235.629	-208.783	-181.848	-154.896	-127.96	-99.995	-67.965	-35.78	-3.882
FCPC=CF	5353	110.044	C3H5F2P	(fluoromethyl)(2-fluorovinyl)phosphane	11	6	InChI=1S/C3H5F2P/c4-1-2-6-3-5/h1-2,6H,3H2	InChIKey=YVRWWCFCWNGEEK-UHFFFAOYSA-N	50.61	Pred	-111.3	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-339.606	-339.132	-314.66	-289.141	-263.001	-236.488	-209.761	-182.935	-156.067	-129.213	-101.324	-69.367	-37.249	-5.411
FC(P1CC1)F	5354	110.044	C3H5F2P	1-(difluoromethyl)phosphirane	11	6	InChI=1S/C3H5F2P/c4-3(5)6-1-2-6/h3H,1-2H2	InChIKey=BSEKNROGUQGEHO-UHFFFAOYSA-N	37.52	Pred	-107.92	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-288.38	-287.873	-261.665	-234.408	-206.55	-178.339	-149.933	-121.434	-92.901	-64.391	-34.852	-1.238	32.526	66.011
CP1C(F)(F)C1	5355	110.044	C3H5F2P	2,2-difluoro-1-methylphosphirane	11	6	InChI=1S/C3H5F2P/c1-6-2-3(6,4)5/h2H2,1H3	InChIKey=BWZVEDGSVHTCAJ-UHFFFAOYSA-N	31.86	Pred	-92.24	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-315.683	-315.184	-289.416	-262.694	-235.424	-207.841	-180.084	-152.254	-124.406	-96.582	-67.734	-34.813	-1.747	31.042
FC1(F)CCP1	5356	110.044	C3H5F2P	2,2-difluorophosphetane	11	6	InChI=1S/C3H5F2P/c4-3(5)1-2-6-3/h6H,1-2H2	InChIKey=AHMRTAUJLUKART-UHFFFAOYSA-N	33.22	Pred	-92.92	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-382.064	-381.53	-354.07	-325.464	-296.205	-266.569	-236.72	-206.776	-176.796	-146.829	-115.832	-80.771	-45.55	-10.609
CP1C(F)C1F	5357	110.044	C3H5F2P	2,3-difluoro-1-methylphosphirane	11	6	InChI=1S/C3H5F2P/c1-6-2(4)3(6)5/h2-3H,1H3	InChIKey=GEUJEWCXGCSRNP-UHFFFAOYSA-N	38.13	Pred	-104.48	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-263.46	-262.961	-237.331	-210.717	-183.529	-156.011	-128.306	-100.522	-72.716	-44.924	-16.114	16.768	49.805	82.554
FC1C(F)CP1	5358	110.044	C3H5F2P	2,3-difluorophosphetane	11	6	InChI=1S/C3H5F2P/c4-2-1-6-3(2)5/h2-3,6H,1H2	InChIKey=YJZXTOLTHOMOOP-UHFFFAOYSA-N	39.48	Pred	-105.16	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-316.073	-315.545	-288.118	-259.511	-230.225	-200.544	-170.638	-140.638	-110.594	-80.568	-49.507	-14.378	20.908	55.91
FC1CC(F)P1	5359	110.044	C3H5F2P	2,4-difluorophosphetane	11	6	InChI=1S/C3H5F2P/c4-2-1-3(5)6-2/h2-3,6H,1H2	InChIKey=IWMKVOIKWYXSPZ-UHFFFAOYSA-N	39.48	Pred	-105.16	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-324.387	-323.851	-296.197	-267.342	-237.806	-207.867	-177.701	-147.426	-117.114	-86.811	-55.473	-20.063	15.505	50.788
FCP1C(F)C1	5360	110.044	C3H5F2P	2-fluoro-1-(fluoromethyl)phosphirane	11	6	InChI=1S/C3H5F2P/c4-2-6-1-3(6)5/h3H,1-2H2	InChIKey=CQZOAYLKEZWBRI-UHFFFAOYSA-N	45.7	Pred	-100.15	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-245.333	-244.822	-218.459	-191.033	-162.999	-134.603	-106.01	-77.321	-48.604	-19.897	9.836	43.646	77.61	111.289
FC1(F)CPC1	5361	110.044	C3H5F2P	3,3-difluorophosphetane	11	6	InChI=1S/C3H5F2P/c4-3(5)1-6-2-3/h6H,1-2H2	InChIKey=LOXZHXHIUVCRLE-UHFFFAOYSA-N	33.22	Pred	-92.92	Pred	N		3	5	0	0	0	0	2	0	0	0	0	1	0	0	0	-375.234	-374.696	-346.734	-317.613	-287.841	-257.697	-227.342	-196.901	-166.424	-135.97	-104.489	-68.945	-33.244	2.173
O=P(O)(CO)C	5362	110.049	C2H7O3P	(hydroxymethyl)(methyl)phosphinic acid	13	6	InChI=1S/C2H7O3P/c1-6(4,5)2-3/h3H,2H2,1H3,(H,4,5)	InChIKey=FTEDGMWBHLRLNI-UHFFFAOYSA-N	253.05	Pred	14.25	Pred	N		2	7	0	0	0	0	0	0	0	0	3	1	0	0	0	-681.931	-681.051	-636.137	-590.087	-543.453	-496.544	-449.539	-402.555	-355.669	-308.925	-261.279	-209.685	-158.055	-106.825
O=P(OC)OC	5363	110.049	C2H7O3P	dimethyl phosphonate	13	6	InChI=1S/C2H7O3P/c1-4-6(3)5-2/h6H,1-2H3	InChIKey=HZCDANOFLILNSA-UHFFFAOYSA-N	170.5	Exp	-60	Exp	N		2	7	0	0	0	0	0	0	0	0	3	1	0	0	0	-679.357	-678.48	-633.645	-587.475	-540.586	-493.33	-445.921	-398.494	-351.137	-303.907	-255.766	-203.66	-151.514	-99.761
O(P(=O)O)CC	5364	110.049	C2H7O3P	ethyl hydrogen phosphonate	13	6	InChI=1S/C2H7O3P/c1-2-5-6(3)4/h6H,2H2,1H3,(H,3,4)	InChIKey=VUERQRKTYBIULR-UHFFFAOYSA-N	204.65	Pred	-10.99	Pred	N		2	7	0	0	0	0	0	0	0	0	3	1	0	0	0	-809.635	-808.752	-763.489	-716.883	-669.567	-621.889	-574.058	-526.219	-478.441	-430.792	-382.225	-329.7	-277.138	-224.965
O=P(O)(CC)O	5365	110.049	C2H7O3P	ethylphosphonic acid	13	6	InChI=1S/C2H7O3P/c1-2-6(3,4)5/h2H2,1H3,(H2,3,4,5)	InChIKey=GATNOFPXSDHULC-UHFFFAOYSA-N	265.55	Pred	17.9	Pred	N		2	7	0	0	0	0	0	0	0	0	3	1	0	0	0	-869.378	-868.496	-823.33	-776.98	-730.008	-682.731	-635.332	-587.948	-540.642	-493.471	-445.392	-393.355	-341.283	-289.601
O=P(OC)(C)O	5366	110.049	C2H7O3P	methyl hydrogen methylphosphonate	13	6	InChI=1S/C2H7O3P/c1-5-6(2,3)4/h1-2H3,(H,3,4)	InChIKey=DWHMMGGJCLDORC-UHFFFAOYSA-N	202.83	Pred	-19.71	Pred	N		2	7	0	0	0	0	0	0	0	0	3	1	0	0	0	-799.459	-798.592	-754.232	-708.693	-662.54	-616.082	-569.507	-522.949	-476.47	-430.138	-382.889	-331.686	-280.457	-229.617
FC(POC)C	5368	110.068	C3H8FOP	(1-fluoroethyl)(methoxy)phosphane	14	6	InChI=1S/C3H8FOP/c1-3(4)6-5-2/h3,6H,1-2H3	InChIKey=KHLWKCUCJMAMJW-UHFFFAOYSA-N	51.38	Pred	-105.21	Pred	N		3	8	0	0	0	0	1	0	0	0	1	1	0	0	0	-361.412	-360.602	-318.987	-275.887	-231.943	-187.53	-142.888	-98.165	-53.468	-8.86	36.697	86.234	135.833	185.052
O=P(C)C(F)C	5369	110.068	C3H8FOP	(1-fluoroethyl)(methyl)phosphine oxide	14	6	InChI=1S/C3H8FOP/c1-3(4)6(2)5/h3,6H,1-2H3	InChIKey=HVSLCFIMJLGWLX-UHFFFAOYSA-N	94.28	Pred	-86.31	Pred	N		3	8	0	0	0	0	1	0	0	0	1	1	0	0	0	-434.967	-434.142	-391.771	-347.862	-303.08	-257.802	-212.276	-166.665	-121.065	-75.542	-29.071	21.389	71.918	122.069
FCCPOC	5372	110.068	C3H8FOP	(2-fluoroethyl)(methoxy)phosphane	14	6	InChI=1S/C3H8FOP/c1-5-6-3-2-4/h6H,2-3H2,1H3	InChIKey=OATUEDCIEANZHS-UHFFFAOYSA-N	66.77	Pred	-93.22	Pred	N		3	8	0	0	0	0	1	0	0	0	1	1	0	0	0	-336.253	-335.452	-294.215	-251.401	-207.678	-163.451	-118.964	-74.387	-29.817	14.667	60.104	109.533	159.016	208.127
O=P(C)CCF	5373	110.068	C3H8FOP	(2-fluoroethyl)(methyl)phosphine oxide	14	6	InChI=1S/C3H8FOP/c1-6(5)3-2-4/h6H,2-3H2,1H3	InChIKey=ORPZAHOQTVTPFH-UHFFFAOYSA-N	108.73	Pred	-74.59	Pred	N		3	8	0	0	0	0	1	0	0	0	1	1	0	0	0	-421.195	-420.374	-378.035	-334.057	-289.136	-243.685	-197.955	-152.12	-106.284	-60.525	-13.804	36.906	87.685	138.101
CP(CF)OC	5376	110.068	C3H8FOP	(fluoromethyl)(methoxy)(methyl)phosphane	14	6	InChI=1S/C3H8FOP/c1-5-6(2)3-4/h3H2,1-2H3	InChIKey=KTFNBZDPXLAIJL-UHFFFAOYSA-N	67.78	Pred	-93.61	Pred	N		3	8	0	0	0	0	1	0	0	0	1	1	0	0	0	-358.174	-357.396	-317.26	-275.715	-233.365	-190.563	-147.551	-104.465	-61.409	-18.437	25.48	73.376	121.335	168.918
O=P(CF)(C)C	5377	110.068	C3H8FOP	(fluoromethyl)dimethylphosphine oxide	14	6	InChI=1S/C3H8FOP/c1-6(2,5)3-4/h3H2,1-2H3	InChIKey=YWJXDPMONPBKKI-UHFFFAOYSA-N	106.53	Pred	-83.41	Pred	N		3	8	0	0	0	0	1	0	0	0	1	1	0	0	0	-428.746	-427.931	-386.15	-342.915	-298.863	-254.349	-209.61	-164.794	-120.003	-75.296	-29.644	20	69.704	119.03
O=P(CF)CC	5379	110.068	C3H8FOP	ethyl(fluoromethyl)phosphine oxide	14	6	InChI=1S/C3H8FOP/c1-2-6(5)3-4/h6H,2-3H2,1H3	InChIKey=PKFSFSQAEUIEHN-UHFFFAOYSA-N	108.73	Pred	-74.59	Pred	N		3	8	0	0	0	0	1	0	0	0	1	1	0	0	0	-410.328	-409.524	-368.059	-324.982	-280.974	-236.435	-191.626	-146.708	-101.79	-56.946	-11.138	38.661	88.527	138.024
F[Si](F)(C#C)F	5380	110.11	C2HF3Si	ethynyltrifluorosilane	7	6	InChI=1S/C2HF3Si/c1-2-6(3,4)5/h1H	InChIKey=JDWNFSGEDNRLQD-UHFFFAOYSA-N	-18.34	Pred	-114.31	Pred	N		2	1	0	0	0	0	3	0	0	0	0	0	0	0	1	-955.198	-955.046	-947.285	-939.532	-931.783	-924.04	-916.298	-908.567	-900.825	-893.083	-885.34	-877.601	-869.844	-862.085
CP(C)(O)=S	5381	110.111	C2H7OPS	dimethylphosphinothioic O-acid	12	5	InChI=1S/C2H7OPS/c1-4(2,3)5/h1-2H3,(H,3,5)	InChIKey=DQIMSUZRBYLFOT-UHFFFAOYSA-N	175.56	Pred	-98.78	Pred	N		2	7	0	0	0	0	0	0	0	0	1	1	1	0	0	-322.085	-321.497	-291.054	-258.65	-225.201	-191.147	-156.738	-121.05	-80.394	-39.828	1.682	47.19	92.774	138
CSC(F)=C(F)	5382	110.122	C3H4F2S	(1,2-difluorovinyl)(methyl)sulfane	10	6	InChI=1S/C3H4F2S/c1-6-3(5)2-4/h2H,1H3	InChIKey=UCPHQZSFDYZCKG-UHFFFAOYSA-N	73.96	Pred	-101.76	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-292.055	-291.731	-275.029	-256.967	-238.176	-218.949	-199.452	-178.702	-152.979	-127.317	-101.745	-76.261	-50.867	-25.574
CSC=C(F)(F)	5383	110.122	C3H4F2S	(2,2-difluorovinyl)(methyl)sulfane	10	6	InChI=1S/C3H4F2S/c1-6-2-3(4)5/h2H,1H3	InChIKey=DOFNABJIHKKGNE-UHFFFAOYSA-N	73.96	Pred	-101.76	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-323.991	-323.662	-306.674	-288.327	-269.269	-249.77	-230.003	-208.99	-183	-157.071	-131.232	-105.48	-79.821	-54.258
C(F)(F)SC=C	5384	110.122	C3H4F2S	(difluoromethyl)(vinyl)sulfane	10	6	InChI=1S/C3H4F2S/c1-2-6-3(4)5/h2-3H,1H2	InChIKey=YRAMLMANZBZBOB-UHFFFAOYSA-N	55.93	Pred	-105.89	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-292.393	-292.063	-274.943	-256.433	-237.184	-217.482	-197.501	-176.265	-150.044	-123.896	-97.822	-71.842	-45.956	-20.16
C(F)SC(F)=C	5385	110.122	C3H4F2S	(fluoromethyl)(1-fluorovinyl)sulfane	10	6	InChI=1S/C3H4F2S/c1-3(5)6-2-4/h1-2H2	InChIKey=MQCLQARJVQHUGR-UHFFFAOYSA-N	64.33	Pred	-102.91	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-269.974	-269.654	-252.948	-234.829	-215.951	-196.615	-176.994	-156.115	-130.247	-104.442	-78.716	-53.082	-27.541	-2.088
C(F)SC=C(F)	5386	110.122	C3H4F2S	(fluoromethyl)(2-fluorovinyl)sulfane	10	6	InChI=1S/C3H4F2S/c4-1-2-6-3-5/h1-2H,3H2	InChIKey=UQPMCRUBEFQANQ-UHFFFAOYSA-N	80.75	Pred	-92.8	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-271.416	-271.084	-253.783	-235.041	-215.532	-195.549	-175.272	-153.73	-127.2	-100.729	-74.338	-48.035	-21.822	4.297
SC(F)(F)(C=C)	5387	110.122	C3H4F2S	1,1-difluoroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4F2S/c1-2-3(4,5)6/h2,6H,1H2	InChIKey=SJYCJIAIXMCKAP-UHFFFAOYSA-N	61.13	Pred	-94.63	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-334.83	-334.483	-316.549	-297.292	-277.34	-256.978	-236.356	-214.5	-187.677	-160.922	-134.263	-107.696	-81.229	-54.862
SC(F)(C1)(C1F)	5388	110.122	C3H4F2S	1,2-difluorocyclopropane-1-thiol	10	6	InChI=1S/C3H4F2S/c4-2-1-3(2,5)6/h2,6H,1H2	InChIKey=DIYUIOCAFUANOW-UHFFFAOYSA-N	71.9	Pred	-73.02	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-257.588	-257.225	-238.287	-217.918	-196.801	-175.249	-153.425	-130.362	-102.322	-74.356	-46.489	-18.715	8.956	36.536
SC(F)(C(F)=C)	5389	110.122	C3H4F2S	1,2-difluoroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4F2S/c1-2(4)3(5)6/h3,6H,1H2	InChIKey=ZZPUQQDSKOQHRA-UHFFFAOYSA-N	64.26	Pred	-109.41	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-301.225	-300.894	-283.696	-265.135	-245.856	-226.145	-206.17	-184.947	-158.754	-132.631	-106.595	-80.659	-54.816	-29.063
SC(F)(C=CF)	5390	110.122	C3H4F2S	1,3-difluoroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4F2S/c4-2-1-3(5)6/h1-3,6H	InChIKey=AJZWCCBVZUBLLC-UHFFFAOYSA-N	80.68	Pred	-99.29	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-296.933	-296.593	-278.978	-259.964	-240.197	-219.97	-199.459	-177.697	-150.952	-124.271	-97.674	-71.164	-44.748	-18.425
FC(F)C1CS1	5391	110.122	C3H4F2S	2-(difluoromethyl)thiirane	10	6	InChI=1S/C3H4F2S/c4-3(5)2-1-6-2/h2-3H,1H2	InChIKey=GWRSEUPETLQDRK-UHFFFAOYSA-N	59.4	Pred	-73.5	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-290.076	-289.713	-270.806	-250.325	-228.997	-207.158	-185.011	-161.582	-133.163	-104.796	-76.505	-48.309	-20.198	7.823
FC1(F)C(C)S1	5392	110.122	C3H4F2S	2,2-difluoro-3-methylthiirane	10	6	InChI=1S/C3H4F2S/c1-2-3(4,5)6-2/h2H,1H3	InChIKey=DHCCKCNOFNRCRD-UHFFFAOYSA-N	53.9	Pred	-57.77	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-295.337	-294.969	-276.067	-255.705	-234.549	-212.922	-190.996	-167.8	-139.619	-111.496	-83.457	-55.496	-27.629	0.14
SC(C1)(C1(F)F)	5393	110.122	C3H4F2S	2,2-difluorocyclopropane-1-thiol	10	6	InChI=1S/C3H4F2S/c4-3(5)1-2(3)6/h2,6H,1H2	InChIKey=USVVXCMPWKTAMC-UHFFFAOYSA-N	71.9	Pred	-73.02	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-283.678	-283.315	-264.403	-244.066	-222.984	-201.465	-179.67	-156.636	-128.63	-100.697	-72.856	-45.108	-17.46	10.092
FC1(F)SCC1	5394	110.122	C3H4F2S	2,2-difluorothietane	10	6	InChI=1S/C3H4F2S/c4-3(5)1-2-6-3/h1-2H2	InChIKey=RWUSRIIUOUMIHN-UHFFFAOYSA-N	63.64	Pred	-54.57	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-357.032	-356.652	-336.915	-315.596	-293.436	-270.771	-247.798	-223.547	-194.305	-165.116	-136.009	-106.982	-78.049	-49.21
FC1C(F)(C)S1	5395	110.122	C3H4F2S	2,3-difluoro-2-methylthiirane	10	6	InChI=1S/C3H4F2S/c1-3(5)2(4)6-3/h2H,1H3	InChIKey=UDJMDZABNNNRMW-UHFFFAOYSA-N	53.9	Pred	-57.77	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-273.706	-273.339	-254.531	-234.255	-213.201	-191.674	-169.857	-146.782	-118.724	-90.722	-62.807	-34.982	-7.252	20.387
SC(C1F)(C1F)	5396	110.122	C3H4F2S	2,3-difluorocyclopropane-1-thiol	10	6	InChI=1S/C3H4F2S/c4-1-2(5)3(1)6/h1-3,6H	InChIKey=IYXJDDFHRSBPNB-UHFFFAOYSA-N	77.83	Pred	-85.35	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-246.067	-245.705	-226.797	-206.422	-185.276	-163.666	-141.776	-118.632	-90.511	-62.465	-34.503	-6.634	21.138	48.809
SC(C(F)=CF)	5397	110.122	C3H4F2S	2,3-difluoroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4F2S/c4-1-3(5)2-6/h1,6H,2H2	InChIKey=AOTAZFKHVJJKPR-UHFFFAOYSA-N	88.79	Pred	-96.4	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-302.348	-302.013	-284.645	-265.877	-246.372	-226.413	-206.178	-184.692	-158.223	-131.818	-105.498	-79.271	-53.14	-27.101
FC1SCC1F	5398	110.122	C3H4F2S	2,3-difluorothietane	10	6	InChI=1S/C3H4F2S/c4-2-1-6-3(2)5/h2-3H,1H2	InChIKey=NQDOJCBWFAVZQZ-UHFFFAOYSA-N	69.65	Pred	-66.89	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-308.947	-308.573	-289.042	-267.887	-245.866	-223.316	-200.445	-176.297	-147.148	-118.05	-89.036	-60.096	-31.256	-2.505
FC1CC(F)S1	5399	110.122	C3H4F2S	2,4-difluorothietane	10	6	InChI=1S/C3H4F2S/c4-2-1-3(5)6-2/h2-3H,1H2	InChIKey=RHUJCKOLMPEIBH-UHFFFAOYSA-N	69.65	Pred	-66.89	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-309.502	-309.113	-288.86	-266.971	-244.201	-220.898	-197.273	-172.365	-142.448	-112.58	-82.797	-53.09	-23.47	6.057
FC1(CF)CS1	5400	110.122	C3H4F2S	2-fluoro-2-(fluoromethyl)thiirane	10	6	InChI=1S/C3H4F2S/c4-1-3(5)2-6-3/h1-2H2	InChIKey=TVZQTMQNBCDIKU-UHFFFAOYSA-N	61.31	Pred	-53.49	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-264.746	-264.42	-247.516	-229.076	-209.813	-190.059	-169.994	-148.667	-122.345	-96.074	-69.893	-43.794	-17.781	8.125
FC1C(CF)S1	5401	110.122	C3H4F2S	2-fluoro-3-(fluoromethyl)thiirane	10	6	InChI=1S/C3H4F2S/c4-1-2-3(5)6-2/h2-3H,1H2	InChIKey=PGIYTKZUHGFXHK-UHFFFAOYSA-N	67.34	Pred	-65.8	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-247.017	-246.661	-228.207	-208.165	-187.27	-165.855	-144.115	-121.09	-93.071	-65.096	-37.2	-9.386	18.34	45.975
SC(C=C(F)F)	5402	110.122	C3H4F2S	3,3-difluoroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4F2S/c4-3(5)1-2-6/h1,6H,2H2	InChIKey=POVBEFSJKGLAJN-UHFFFAOYSA-N	88.79	Pred	-96.4	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-330.397	-330.061	-312.74	-294.025	-274.566	-254.65	-234.451	-213	-186.564	-160.183	-133.895	-107.698	-81.584	-55.57
FC1(F)CSC1	5403	110.122	C3H4F2S	3,3-difluorothietane	10	6	InChI=1S/C3H4F2S/c4-3(5)1-6-2-3/h1-2H2	InChIKey=MKQCPHAHAKMUMA-UHFFFAOYSA-N	63.64	Pred	-54.57	Pred	N		3	4	0	0	0	0	2	0	0	0	0	0	1	0	0	-360.197	-359.8	-339.305	-317.221	-294.305	-270.891	-247.172	-222.184	-192.213	-162.3	-132.465	-102.726	-73.07	-43.516
CS(=O)(=O)CO	5404	110.127	C2H6O3S	(methylsulfonyl)methanol	12	6	InChI=1S/C2H6O3S/c1-6(4,5)2-3/h3H,2H2,1H3	InChIKey=ICHBUPLXTAHKLA-UHFFFAOYSA-N	221.69	Pred	32.87	Pred	N		2	6	0	0	0	0	0	0	0	0	3	0	1	0	0	-401.293	-400.502	-360.063	-317.994	-275.132	-231.858	-188.386	-143.777	-94.308	-45.038	4.031	52.874	101.502	149.917
O=S(O)C(O)C	5405	110.127	C2H6O3S	1-hydroxyethane-1-sulfinic acid	12	6	InChI=1S/C2H6O3S/c1-2(3)6(4)5/h2-3H,1H3,(H,4,5)	InChIKey=MNPWBESCUAMGHN-UHFFFAOYSA-N	271.87	Pred	45.43	Pred	N		2	6	0	0	0	0	0	0	0	0	3	0	1	0	0	-404.279	-403.47	-362.275	-319.524	-276.024	-232.137	-188.08	-142.89	-92.85	-43.006	6.616	56.024	105.209	154.18
O=S(O)CCO	5406	110.127	C2H6O3S	2-hydroxyethane-1-sulfinic acid	12	6	InChI=1S/C2H6O3S/c3-1-2-6(4)5/h3H,1-2H2,(H,4,5)	InChIKey=KBINHYOGLICIMS-UHFFFAOYSA-N	286.6	Pred	57.23	Pred	Y	(Dupre et al. 1978)	2	6	0	0	0	0	0	0	0	0	3	0	1	0	0	-410.124	-409.377	-371.431	-331.89	-291.578	-250.87	-209.977	-167.947	-121.065	-74.377	-27.898	18.356	64.397	110.217
O=S(OC)OC	5407	110.127	C2H6O3S	dimethyl sulfite	12	6	InChI=1S/C2H6O3S/c1-4-6(3)5-2/h1-2H3	InChIKey=BDUPRNVPXOHWIL-UHFFFAOYSA-N	126	Exp	-14.14	Pred	N		2	6	0	0	0	0	0	0	0	0	3	0	1	0	0	-368.145	-367.369	-327.874	-286.708	-244.694	-202.237	-159.554	-115.709	-66.985	-18.441	29.895	78.025	125.946	173.656
O=S(O)(CC)=O	5408	110.127	C2H6O3S	ethanesulfonic acid	12	6	InChI=1S/C2H6O3S/c1-2-6(3,4)5/h2H2,1H3,(H,3,4,5)	InChIKey=CCIVGXIOQKPBKL-UHFFFAOYSA-N	123	Exp	-17	Exp	N		2	6	0	0	0	0	0	0	0	0	3	0	1	0	0	-467.477	-466.695	-427.046	-385.746	-343.635	-301.102	-258.369	-214.484	-165.741	-117.184	-68.843	-20.713	27.202	74.902
O=S(O)OCC	5409	110.127	C2H6O3S	ethyl hydrogen sulfite	12	6	InChI=1S/C2H6O3S/c1-2-5-6(3)4/h2H2,1H3,(H,3,4)	InChIKey=VOTNXLNTNMCSTJ-UHFFFAOYSA-N	241.38	Pred	24.73	Pred	N		2	6	0	0	0	0	0	0	0	0	3	0	1	0	0	-439.214	-438.448	-399.461	-358.833	-317.406	-275.557	-233.504	-190.308	-142.25	-94.381	-46.717	0.733	47.964	94.98
CS(=O)(OC)=O	5410	110.127	C2H6O3S	methyl methanesulfonate	12	6	InChI=1S/C2H6O3S/c1-5-6(2,3)4/h1-2H3	InChIKey=MBABOKRGFJTBAE-UHFFFAOYSA-N	203	Exp	20	Exp	N		2	6	0	0	0	0	0	0	0	0	3	0	1	0	0	-413.255	-412.43	-370.381	-326.65	-282.088	-237.092	-191.881	-145.512	-94.277	-43.228	7.614	58.242	108.658	158.86
O=S(NN)(C)=O	5411	110.131	CH6N2O2S	methanesulfonohydrazide	12	6	InChI=1S/CH6N2O2S/c1-6(4,5)3-2/h3H,2H2,1H3	InChIKey=VKHZYWVEBNIRLX-UHFFFAOYSA-N	217.44	Pred	38.42	Pred	N		1	6	0	0	0	0	0	0	0	2	2	0	1	0	0	-125.464	-124.533	-76.982	-27.649	22.559	73.201	124.032	175.977	232.755	289.302	345.593	401.638	457.422	512.943
F[Si]1(O)CC1F	5412	110.135	C2H4F2OSi	1,2-difluorosiliran-1-ol	10	6	InChI=1S/C2H4F2OSi/c3-2-1-6(2,4)5/h2,5H,1H2	InChIKey=KINDRFVOEPMZIQ-UHFFFAOYSA-N	59.62	Pred	-33.7	Pred	N		2	4	0	0	0	0	2	0	0	0	1	0	0	0	1	-820.76	-820.244	-793.947	-767.085	-739.937	-712.656	-685.337	-658.036	-630.791	-603.619	-576.529	-549.54	-522.635	-495.83
F[Si](C=C)(O)F	5413	110.135	C2H4F2OSi	difluoro(vinyl)silanol	10	6	InChI=1S/C2H4F2OSi/c1-2-6(3,4)5/h2,5H,1H2	InChIKey=XCZCAZAGJZLKEO-UHFFFAOYSA-N	70.5	Pred	-82.63	Pred	N		2	4	0	0	0	0	2	0	0	0	1	0	0	0	1	-999.477	-998.983	-973.951	-948.454	-922.724	-896.888	-871.028	-845.194	-819.417	-793.709	-768.093	-742.562	-717.125	-691.783
F[Si](O)(OC)C	5414	110.159	C2H7FO2Si	fluoro(methoxy)(methyl)silanol	13	6	InChI=1S/C2H7FO2Si/c1-5-6(2,3)4/h4H,1-2H3	InChIKey=RDUAJNDBHACKQF-UHFFFAOYSA-N	95.54	Pred	-63.62	Pred	N		2	7	0	0	0	0	1	0	0	0	2	0	0	0	1	-890.847	-890.01	-847.654	-804.385	-760.642	-716.684	-672.672	-628.705	-584.846	-541.138	-497.603	-454.247	-411.082	-368.102
F[Si](C)(CC)F	5415	110.179	C3H8F2Si	ethyldifluoro(methyl)silane	14	6	InChI=1S/C3H8F2Si/c1-3-6(2,4)5/h3H2,1-2H3	InChIKey=UPSARTIWFRNYEP-UHFFFAOYSA-N	-2.97	Pred	-127.97	Pred	N		3	8	0	0	0	0	2	0	0	0	0	0	0	0	1	-783.048	-782.293	-743.762	-704.002	-663.533	-622.672	-581.632	-540.541	-499.484	-458.517	-417.682	-376.99	-336.451	-296.074
F[Si](C)(CF)C	5416	110.179	C3H8F2Si	fluoro(fluoromethyl)dimethylsilane	14	6	InChI=1S/C3H8F2Si/c1-6(2,5)3-4/h3H2,1-2H3	InChIKey=UCDNNZSKBBILOY-UHFFFAOYSA-N	-2.97	Pred	-127.97	Pred	N		3	8	0	0	0	0	2	0	0	0	0	0	0	0	1	-616.916	-616.193	-579.334	-541.341	-502.717	-463.749	-424.63	-385.493	-346.407	-307.425	-268.594	-229.91	-191.393	-153.036
CSS(C)=O	5417	110.189	C2H6OS2	S-methyl methanesulfinothioate	11	5	InChI=1S/C2H6OS2/c1-4-5(2)3/h1-2H3	InChIKey=RRGUMJYEQDVBFP-UHFFFAOYSA-N	190.62	Pred	-14.41	Pred	Y	(Schulz and Dickschat 2007, DNP 2017)	2	6	0	0	0	0	0	0	0	0	1	0	2	0	0	-66.67	-66.217	-42.719	-16.864	10.191	37.944	66.132	96.745	137.273	177.653	217.856	257.888	297.738	337.414
O=PC(Cl)C	5419	110.477	C2H4ClOP	(1-chloroethyl)(oxo)phosphane	9	5	InChI=1S/C2H4ClOP/c1-2(3)5-4/h2H,1H3	InChIKey=BFXJFBNFXFFVOD-UHFFFAOYSA-N	121.03	Pred	-61.28	Pred	N		2	4	0	0	0	1	0	0	0	0	1	1	0	0	0	-254.406	-254.037	-235.196	-215.85	-196.393	-177.041	-157.914	-139.09	-120.598	-102.467	-83.629	-61.024	-38.549	-16.639
O=PCCCl	5421	110.477	C2H4ClOP	(2-chloroethyl)(oxo)phosphane	9	5	InChI=1S/C2H4ClOP/c3-1-2-5-4/h1-2H2	InChIKey=ORLNWNBHBDCKNS-UHFFFAOYSA-N	147.1	Pred	-46.17	Pred	N		2	4	0	0	0	1	0	0	0	0	1	1	0	0	0	-298.136	-297.771	-278.873	-259.381	-239.728	-220.14	-200.753	-181.649	-162.876	-144.45	-125.314	-102.405	-79.628	-57.408
O=P1C(Cl)C1	5424	110.477	C2H4ClOP	2-chlorophosphirane 1-oxide	9	5	InChI=1S/C2H4ClOP/c3-2-1-5(2)4/h2,5H,1H2	InChIKey=UUJPMKRGTPYBJG-UHFFFAOYSA-N	134.54	Pred	-47.29	Pred	N		2	4	0	0	0	1	0	0	0	0	1	1	0	0	0	2.117	2.539	24.352	46.905	69.869	93.062	116.367	139.717	163.061	186.367	210.704	239.106	267.666	295.952
ClC(C1F)=C1F	5425	110.488	C3HClF2	1-chloro-2,3-difluorocycloprop-1-ene	7	6	InChI=1S/C3HClF2/c4-1-2(5)3(1)6/h2H	InChIKey=RLIGMJGCGXCOTI-UHFFFAOYSA-N	41.45	Pred	-82.11	Pred	N		3	1	0	0	0	1	2	0	0	0	0	0	0	0	0	-42.409	-42.252	-34.388	-26.406	-18.344	-10.231	-2.08	6.089	14.273	22.458	30.635	38.811	46.981	55.141
ClC1=CC1(F)F	5426	110.488	C3HClF2	1-chloro-3,3-difluorocycloprop-1-ene	7	6	InChI=1S/C3HClF2/c4-2-1-3(2,5)6/h1H	InChIKey=PILQXZMLVKHZSC-UHFFFAOYSA-N	29.81	Pred	-79.81	Pred	N		3	1	0	0	0	1	2	0	0	0	0	0	0	0	0	-98.527	-98.363	-90.113	-81.761	-73.348	-64.892	-56.418	-47.928	-39.437	-30.945	-22.469	-13.99	-5.524	2.928
C(F)(F)(C#CCl)	5427	110.488	C3HClF2	1-chloro-3,3-difluoroprop-1-yne	7	6	InChI=1S/C3HClF2/c4-2-1-3(5)6/h3H	InChIKey=MTVIIZLKVURCHQ-UHFFFAOYSA-N	41.23	Pred	-58.49	Pred	N		3	1	0	0	0	1	2	0	0	0	0	0	0	0	0	-132.222	-132.074	-124.601	-117.017	-109.354	-101.626	-93.853	-86.054	-78.232	-70.394	-62.558	-54.718	-46.883	-39.048
FC(C1Cl)=C1F	5428	110.488	C3HClF2	3-chloro-1,2-difluorocycloprop-1-ene	7	6	InChI=1S/C3HClF2/c4-1-2(5)3(1)6/h1H	InChIKey=UBLRZGSRQXMRAP-UHFFFAOYSA-N	57.81	Pred	-77.33	Pred	N		3	1	0	0	0	1	2	0	0	0	0	0	0	0	0	-28.26	-28.1	-20.223	-12.259	-4.245	3.815	11.902	20.002	28.106	36.219	44.318	52.42	60.511	68.598
FC1=CC1(F)Cl	5429	110.488	C3HClF2	3-chloro-1,3-difluorocycloprop-1-ene	7	6	InChI=1S/C3HClF2/c4-3(6)1-2(3)5/h1H	InChIKey=NXGGBEWVYCMROG-UHFFFAOYSA-N	32.16	Pred	-79.13	Pred	N		3	1	0	0	0	1	2	0	0	0	0	0	0	0	0	-68.808	-68.644	-60.347	-51.977	-43.563	-35.118	-26.659	-18.197	-9.732	-1.265	7.185	15.622	24.059	32.488
C(Cl)(F)(C#CF)	5430	110.488	C3HClF2	3-chloro-1,3-difluoroprop-1-yne	7	6	InChI=1S/C3HClF2/c4-3(6)1-2-5/h3H	InChIKey=IDJBCMQEDWSAPF-UHFFFAOYSA-N	57.6	Pred	-53.71	Pred	N		3	1	0	0	0	1	2	0	0	0	0	0	0	0	0	-107.169	-107.025	-99.737	-92.391	-84.995	-77.556	-70.09	-62.602	-55.102	-47.587	-40.076	-32.566	-25.057	-17.548
C(Cl)(F)(F)(C#C)	5431	110.488	C3HClF2	3-chloro-3,3-difluoroprop-1-yne	7	6	InChI=1S/C3HClF2/c1-2-3(4,5)6/h1H	InChIKey=CUPUEOAOSJRVQX-UHFFFAOYSA-N	23.22	Pred	-84.6	Pred	N		3	1	0	0	0	1	2	0	0	0	0	0	0	0	0	-187.093	-186.932	-178.935	-170.932	-162.917	-154.896	-146.87	-138.846	-130.813	-122.784	-114.768	-106.762	-98.749	-90.756
C(Cl)(F)OC=C	5432	110.512	C3H4ClFO	(chlorofluoromethoxy)ethene	10	6	InChI=1S/C3H4ClFO/c1-2-6-3(4)5/h2-3H,1H2	InChIKey=JRVIXOBFENHAHR-UHFFFAOYSA-N	61.22	Pred	-95.76	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-289.104	-288.607	-263.138	-237.039	-210.589	-183.948	-157.229	-130.502	-103.812	-77.182	-50.638	-24.188	2.168	28.419
C(Cl)OC(F)=C	5433	110.512	C3H4ClFO	1-(chloromethoxy)-1-fluoroethene	10	6	InChI=1S/C3H4ClFO/c1-3(5)6-2-4/h1-2H2	InChIKey=NBBAGLSXWKUJEN-UHFFFAOYSA-N	83.15	Pred	-88.84	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-285.571	-285.083	-260.278	-234.837	-209.052	-183.077	-157.024	-130.962	-104.933	-78.967	-53.091	-27.306	-1.618	23.969
C(Cl)OC=C(F)	5434	110.512	C3H4ClFO	1-(chloromethoxy)-2-fluoroethene	10	6	InChI=1S/C3H4ClFO/c4-3-6-2-1-5/h1-2H,3H2	InChIKey=OZASTQMCBSWMSM-UHFFFAOYSA-N	99.12	Pred	-78.86	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-248.453	-247.992	-224.541	-200.425	-175.918	-151.206	-126.4	-101.566	-76.764	-52.022	-27.357	-2.776	21.705	46.088
C(F)OC(Cl)=C	5435	110.512	C3H4ClFO	1-chloro-1-(fluoromethoxy)ethene	10	6	InChI=1S/C3H4ClFO/c1-3(4)6-2-5/h1-2H2	InChIKey=HXMMCASRGUWVIU-UHFFFAOYSA-N	53.47	Pred	-97.51	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-268.957	-268.462	-243.307	-217.502	-191.327	-164.955	-138.494	-112.017	-85.569	-59.183	-32.878	-6.664	19.457	45.48
COC=C(Cl)(F)	5436	110.512	C3H4ClFO	1-chloro-1-fluoro-2-methoxyethene	10	6	InChI=1S/C3H4ClFO/c1-6-2-3(4)5/h2H,1H3	InChIKey=KAAUUNNMNOPREM-UHFFFAOYSA-N	63.24	Pred	-96.31	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-266.196	-265.714	-241.15	-215.975	-190.447	-164.728	-138.916	-113.089	-87.292	-61.553	-35.901	-10.329	15.149	40.524
OC(Cl)(F)(C=C)	5437	110.512	C3H4ClFO	1-chloro-1-fluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4ClFO/c1-2-3(4,5)6/h2,6H,1H2	InChIKey=ILMVUWLZEJDOAJ-UHFFFAOYSA-N	85.6	Pred	-60.64	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-367.673	-367.165	-341.295	-314.905	-288.236	-261.42	-234.556	-207.7	-180.893	-154.16	-127.52	-100.97	-74.523	-48.179
CC(=O)C(Cl)(F)	5438	110.512	C3H4ClFO	1-chloro-1-fluoropropan-2-one	10	6	InChI=1S/C3H4ClFO/c1-2(6)3(4)5/h3H,1H3	InChIKey=JTTZMEPSGTVDLS-UHFFFAOYSA-N	85.95	Pred	-73.81	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-373.023	-372.526	-347.108	-321.079	-294.69	-268.117	-241.463	-214.802	-188.171	-161.609	-135.129	-108.745	-82.451	-56.263
C(F)OC=C(Cl)	5439	110.512	C3H4ClFO	1-chloro-2-(fluoromethoxy)ethene	10	6	InChI=1S/C3H4ClFO/c4-1-2-6-3-5/h1-2H,3H2	InChIKey=IFNLTIABVJIDEB-UHFFFAOYSA-N	70.14	Pred	-87.32	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-276.178	-275.672	-249.958	-223.539	-196.717	-169.668	-142.512	-115.334	-88.175	-61.068	-34.044	-7.101	19.744	46.492
COC(Cl)=C(F)	5440	110.512	C3H4ClFO	1-chloro-2-fluoro-1-methoxyethene	10	6	InChI=1S/C3H4ClFO/c1-6-3(4)2-5/h2H,1H3	InChIKey=XBTZRGAFYUAYLN-UHFFFAOYSA-N	63.24	Pred	-96.31	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-260.461	-259.963	-234.648	-208.719	-182.446	-155.978	-129.428	-102.863	-76.334	-49.859	-23.474	2.829	29.031	55.132
OC(Cl)(C1)(C1F)	5441	110.512	C3H4ClFO	1-chloro-2-fluorocyclopropan-1-ol	10	6	InChI=1S/C3H4ClFO/c4-3(6)1-2(3)5/h2,6H,1H2	InChIKey=YZUSTIREGQULMA-UHFFFAOYSA-N	96	Pred	-39.13	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-261.185	-260.652	-233.641	-206.012	-178.057	-149.937	-121.758	-93.582	-65.459	-37.403	-9.445	18.424	46.187	73.844
OC(Cl)(C(F)=C)	5442	110.512	C3H4ClFO	1-chloro-2-fluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4ClFO/c1-2(5)3(4)6/h3,6H,1H2	InChIKey=IWGRASFSOITJKB-UHFFFAOYSA-N	112.89	Pred	-68.36	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-326.742	-326.247	-300.914	-275.038	-248.858	-222.526	-196.14	-169.751	-143.408	-117.138	-90.962	-64.875	-38.885	-13.007
OC(Cl)(C=CF)	5443	110.512	C3H4ClFO	1-chloro-3-fluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4ClFO/c4-3(6)1-2-5/h1-3,6H	InChIKey=LCMMYWVHTCWZMC-UHFFFAOYSA-N	128.13	Pred	-58.59	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-326.842	-326.343	-300.984	-275.027	-248.726	-222.248	-195.69	-169.126	-142.597	-116.126	-89.744	-63.449	-37.251	-11.157
C(Cl)C(=O)C(F)	5444	110.512	C3H4ClFO	1-chloro-3-fluoropropan-2-one	10	6	InChI=1S/C3H4ClFO/c4-1-3(6)2-5/h1-2H2	InChIKey=MAQXAAMLWBWVEE-UHFFFAOYSA-N	113.55	Pred	-58.26	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-343.824	-343.315	-317.27	-290.512	-263.346	-235.96	-208.466	-180.953	-153.454	-126.014	-98.661	-71.392	-44.213	-17.135
ClC(F)C1CO1	5445	110.512	C3H4ClFO	2-(chlorofluoromethyl)oxirane	10	6	InChI=1S/C3H4ClFO/c4-3(5)2-1-6-2/h2-3H,1H2	InChIKey=LCTOVRPQHDZKTR-UHFFFAOYSA-N	73.23	Pred	-80.24	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-238.642	-238.132	-212.179	-185.463	-158.318	-130.943	-103.463	-75.958	-48.48	-21.054	6.283	33.53	60.688	87.747
FC1(CCl)CO1	5446	110.512	C3H4ClFO	2-(chloromethyl)-2-fluorooxirane	10	6	InChI=1S/C3H4ClFO/c4-1-3(5)2-6-3/h1-2H2	InChIKey=TVFMTUJMJFUJLW-UHFFFAOYSA-N	88.59	Pred	-56.3	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-256.806	-256.303	-230.652	-204.266	-177.464	-150.449	-123.343	-96.215	-69.119	-42.087	-15.137	11.719	38.479	65.137
FC1C(CCl)O1	5447	110.512	C3H4ClFO	2-(chloromethyl)-3-fluorooxirane	10	6	InChI=1S/C3H4ClFO/c4-1-2-3(5)6-2/h2-3H,1H2	InChIKey=MTVUKQSTHGLVKP-UHFFFAOYSA-N	94.38	Pred	-68.68	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-242.371	-241.855	-215.43	-188.234	-160.606	-132.742	-104.774	-76.779	-48.813	-20.903	6.926	34.659	62.302	89.85
COC(F)=C(Cl)	5448	110.512	C3H4ClFO	2-chloro-1-fluoro-1-methoxyethene	10	6	InChI=1S/C3H4ClFO/c1-6-3(5)2-4/h2H,1H3	InChIKey=LFEKRYVVMLSKNM-UHFFFAOYSA-N	63.24	Pred	-96.31	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-289.987	-289.493	-264.379	-238.656	-212.577	-186.31	-159.962	-133.599	-107.271	-81.003	-54.817	-28.722	-2.72	23.178
OC(F)(C1)(C1Cl)	5449	110.512	C3H4ClFO	2-chloro-1-fluorocyclopropan-1-ol	10	6	InChI=1S/C3H4ClFO/c4-2-1-3(2,5)6/h2,6H,1H2	InChIKey=IUMUKCMJFOBLBM-UHFFFAOYSA-N	109.02	Pred	-35.33	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-283.483	-282.955	-256.033	-228.485	-200.609	-172.568	-144.471	-116.374	-88.326	-60.352	-32.464	-4.683	23.002	50.581
OC(F)(C(Cl)=C)	5450	110.512	C3H4ClFO	2-chloro-1-fluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4ClFO/c1-2(4)3(5)6/h3,6H,1H2	InChIKey=RXUGJUKWXCDCJC-UHFFFAOYSA-N	97.81	Pred	-72.76	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-333.04	-332.532	-306.833	-280.584	-254.03	-227.326	-200.56	-173.8	-147.087	-120.441	-93.89	-67.434	-41.077	-14.83
ClC1(CF)CO1	5451	110.512	C3H4ClFO	2-chloro-2-(fluoromethyl)oxirane	10	6	InChI=1S/C3H4ClFO/c4-3(1-5)2-6-3/h1-2H2	InChIKey=IJUPFZRUHURMGV-UHFFFAOYSA-N	61.4	Pred	-64.24	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-220.848	-220.332	-194.102	-167.145	-139.779	-112.195	-84.509	-56.806	-29.132	-1.515	26.013	53.448	80.792	108.035
ClC1(F)C(C)O1	5452	110.512	C3H4ClFO	2-chloro-2-fluoro-3-methyloxirane	10	6	InChI=1S/C3H4ClFO/c1-2-3(4,5)6-2/h2H,1H3	InChIKey=XWBZAEFMNIIYHM-UHFFFAOYSA-N	53.99	Pred	-68.52	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-260.366	-259.845	-233.238	-205.97	-178.341	-150.516	-122.609	-94.69	-66.815	-38.999	-11.27	16.365	43.9	71.338
OC(C1)(C1(Cl)F)	5453	110.512	C3H4ClFO	2-chloro-2-fluorocyclopropan-1-ol	10	6	InChI=1S/C3H4ClFO/c4-3(5)1-2(3)6/h2,6H,1H2	InChIKey=OMRLOMBFPWQNKQ-UHFFFAOYSA-N	107.19	Pred	-35.87	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-268.974	-268.442	-241.459	-213.862	-185.935	-157.845	-129.696	-101.549	-73.451	-45.425	-17.488	10.352	38.087	65.724
ClC1(F)OCC1	5454	110.512	C3H4ClFO	2-chloro-2-fluorooxetane	10	6	InChI=1S/C3H4ClFO/c4-3(5)1-2-6-3/h1-2H2	InChIKey=HXAYEUAQIDNGSC-UHFFFAOYSA-N	63.73	Pred	-65.32	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-308.72	-308.172	-280.27	-251.575	-222.45	-193.094	-163.633	-134.156	-104.704	-75.308	-46.003	-16.781	12.341	41.363
C(=O)C(Cl)(F)(C)	5455	110.512	C3H4ClFO	2-chloro-2-fluoropropanal	10	6	InChI=1S/C3H4ClFO/c1-3(4,5)2-6/h2H,1H3	InChIKey=CTSUSQGFWHHGFP-UHFFFAOYSA-N	77.08	Pred	-71.66	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-367.1	-366.607	-341.395	-315.621	-289.534	-263.282	-236.97	-210.662	-184.391	-158.192	-132.081	-106.069	-80.157	-54.349
ClC1C(CF)O1	5456	110.512	C3H4ClFO	2-chloro-3-(fluoromethyl)oxirane	10	6	InChI=1S/C3H4ClFO/c4-3-2(1-5)6-3/h2-3H,1H2	InChIKey=BTBPLFPYBKYADT-UHFFFAOYSA-N	81.01	Pred	-72.58	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-215.775	-215.252	-188.638	-161.255	-133.433	-105.376	-77.22	-49.029	-20.867	7.239	35.265	63.197	91.039	118.781
FC1C(Cl)(C)O1	5457	110.512	C3H4ClFO	2-chloro-3-fluoro-2-methyloxirane	10	6	InChI=1S/C3H4ClFO/c1-3(4)2(5)6-3/h2H,1H3	InChIKey=WJKLWHLMTUTQTO-UHFFFAOYSA-N	53.99	Pred	-68.52	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-259.866	-259.345	-232.739	-205.487	-177.871	-150.068	-122.189	-94.303	-66.457	-38.684	-10.995	16.602	44.096	71.48
OC(C1Cl)(C1F)	5458	110.512	C3H4ClFO	2-chloro-3-fluorocyclopropan-1-ol	10	6	InChI=1S/C3H4ClFO/c4-1-2(5)3(1)6/h1-3,6H	InChIKey=XWPHEKVRLBWALL-UHFFFAOYSA-N	125.49	Pred	-44.59	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-243.179	-242.665	-216.403	-189.498	-162.243	-134.808	-107.309	-79.808	-52.345	-24.95	2.351	29.551	56.657	83.664
ClC1OCC1F	5459	110.512	C3H4ClFO	2-chloro-3-fluorooxetane	10	6	InChI=1S/C3H4ClFO/c4-3-2(5)1-6-3/h2-3H,1H2	InChIKey=FPIFYRBPPWLRPZ-UHFFFAOYSA-N	83.28	Pred	-73.68	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-265.063	-264.524	-236.953	-208.552	-179.702	-150.61	-121.407	-92.178	-62.977	-33.834	-4.772	24.197	53.072	81.85
OC(C(Cl)=CF)	5460	110.512	C3H4ClFO	2-chloro-3-fluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4ClFO/c4-3(1-5)2-6/h1,6H,2H2	InChIKey=FWUASQUDOBOJMT-UHFFFAOYSA-N	128.59	Pred	-57.94	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-305.5	-305.011	-280.257	-254.908	-229.215	-203.343	-177.389	-151.42	-125.485	-99.617	-73.823	-48.123	-22.524	2.986
C(=O)C(Cl)(CF)	5461	110.512	C3H4ClFO	2-chloro-3-fluoropropanal	10	6	InChI=1S/C3H4ClFO/c4-3(1-5)2-6/h2-3H,1H2	InChIKey=YWXPKWNSWPQENV-UHFFFAOYSA-N	100.08	Pred	-73.65	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-329.959	-329.462	-304.172	-278.174	-251.768	-225.135	-198.399	-171.642	-144.904	-118.222	-91.621	-65.109	-38.689	-12.368
ClC1CC(F)O1	5462	110.512	C3H4ClFO	2-chloro-4-fluorooxetane	10	6	InChI=1S/C3H4ClFO/c4-2-1-3(5)6-2/h2-3H,1H2	InChIKey=AEYWZKQBFJCQRW-UHFFFAOYSA-N	83.28	Pred	-73.68	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-297.046	-296.503	-268.784	-240.231	-211.225	-181.977	-152.622	-123.243	-93.885	-64.589	-35.375	-6.253	22.772	51.702
OC(F)(C=CCl)	5463	110.512	C3H4ClFO	3-chloro-1-fluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4ClFO/c4-2-1-3(5)6/h1-3,6H	InChIKey=MUZUXAGAVHNQND-UHFFFAOYSA-N	113.42	Pred	-62.89	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-336.18	-335.67	-309.907	-283.523	-256.796	-229.876	-202.882	-175.88	-148.909	-122.003	-95.182	-68.453	-41.813	-15.28
ClC1C(F)(C)O1	5464	110.512	C3H4ClFO	3-chloro-2-fluoro-2-methyloxirane	10	6	InChI=1S/C3H4ClFO/c1-3(5)2(4)6-3/h2H,1H3	InChIKey=WPHXQFYZRPPQNY-UHFFFAOYSA-N	67.84	Pred	-64.48	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-266.175	-265.654	-239.116	-211.916	-184.36	-156.613	-128.794	-100.967	-73.186	-45.471	-17.841	9.689	37.118	64.443
FC1OCC1Cl	5465	110.512	C3H4ClFO	3-chloro-2-fluorooxetane	10	6	InChI=1S/C3H4ClFO/c4-2-1-6-3(2)5/h2-3H,1H2	InChIKey=DSBYMGXKEBWMSC-UHFFFAOYSA-N	83.28	Pred	-73.68	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-282.105	-281.562	-253.86	-225.317	-196.315	-167.063	-137.701	-108.312	-78.948	-49.634	-20.405	8.732	37.769	66.71
OC(C(F)=CCl)	5466	110.512	C3H4ClFO	3-chloro-2-fluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4ClFO/c4-1-3(5)2-6/h1,6H,2H2	InChIKey=IJSJSUCUHRELHM-UHFFFAOYSA-N	128.59	Pred	-57.94	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-306.126	-305.63	-280.612	-255.002	-229.054	-202.923	-176.717	-150.502	-124.318	-98.199	-72.164	-46.215	-20.362	5.382
C(=O)C(F)(CCl)	5467	110.512	C3H4ClFO	3-chloro-2-fluoropropanal	10	6	InChI=1S/C3H4ClFO/c4-1-3(5)2-6/h2-3H,1H2	InChIKey=WZPXJIDJQITJHR-UHFFFAOYSA-N	113.05	Pred	-69.86	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-329.068	-328.571	-303.352	-277.424	-251.095	-224.546	-197.895	-171.223	-144.571	-117.978	-91.463	-65.043	-38.715	-12.486
ClC1(F)COC1	5468	110.512	C3H4ClFO	3-chloro-3-fluorooxetane	10	6	InChI=1S/C3H4ClFO/c4-3(5)1-6-2-3/h1-2H2	InChIKey=VCBHVHIHSAYGEL-UHFFFAOYSA-N	63.73	Pred	-65.32	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-276.086	-275.547	-247.837	-219.338	-190.407	-161.25	-131.994	-102.716	-73.467	-44.28	-15.174	13.839	42.755	71.569
OC(C=C(Cl)F)	5469	110.512	C3H4ClFO	3-chloro-3-fluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4ClFO/c4-3(5)1-2-6/h1,6H,2H2	InChIKey=DATKDQVAWVWIAE-UHFFFAOYSA-N	128.59	Pred	-57.94	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-311.247	-310.755	-285.68	-260.025	-234.033	-207.862	-181.612	-155.355	-129.127	-102.962	-76.878	-50.885	-24.987	0.813
C(=O)C(C(Cl)F)	5470	110.512	C3H4ClFO	3-chloro-3-fluoropropanal	10	6	InChI=1S/C3H4ClFO/c4-3(5)1-2-6/h2-3H,1H2	InChIKey=LCFSSGLKMVPILV-UHFFFAOYSA-N	100.08	Pred	-73.65	Pred	N		3	4	0	0	0	1	1	0	0	0	1	0	0	0	0	-353.227	-352.725	-327.046	-300.649	-273.846	-246.81	-219.668	-192.504	-165.357	-138.269	-111.252	-84.336	-57.501	-30.763
CPC(C)Cl	5471	110.521	C3H8ClP	(1-chloroethyl)(methyl)phosphane	13	5	InChI=1S/C3H8ClP/c1-3(4)5-2/h3,5H,1-2H3	InChIKey=OLQGSNKNSFXXBX-UHFFFAOYSA-N	76.62	Pred	-94.3	Pred	N		3	8	0	0	0	1	0	0	0	0	0	1	0	0	0	8.054	8.74	44.058	80.831	118.445	156.543	194.891	233.348	271.821	310.24	349.634	393.047	436.552	479.712
CC(P)CCl	5472	110.521	C3H8ClP	(1-chloropropan-2-yl)phosphane	13	5	InChI=1S/C3H8ClP/c1-3(5)2-4/h3H,2,5H2,1H3	InChIKey=IZDRZPGGUYBPMT-UHFFFAOYSA-N	110.7	Pred	-76.16	Pred	N		3	8	0	0	0	1	0	0	0	0	0	1	0	0	0	-13.18	-12.491	23.097	60.231	98.27	136.834	175.678	214.651	253.642	292.588	332.515	376.467	420.503	464.201
ClC(P)CC	5473	110.521	C3H8ClP	(1-chloropropyl)phosphane	13	5	InChI=1S/C3H8ClP/c1-2-3(4)5/h3H,2,5H2,1H3	InChIKey=DRNQIDNYXOXDKF-UHFFFAOYSA-N	97.67	Pred	-79.97	Pred	N		3	8	0	0	0	1	0	0	0	0	0	1	0	0	0	7.238	7.927	43.609	80.818	118.925	157.557	196.466	235.504	274.56	313.578	353.571	397.589	441.7	485.473
CPCCCl	5474	110.521	C3H8ClP	(2-chloroethyl)(methyl)phosphane	13	5	InChI=1S/C3H8ClP/c1-5-3-2-4/h5H,2-3H2,1H3	InChIKey=LVUMYGLFKSJUEH-UHFFFAOYSA-N	104.61	Pred	-78.62	Pred	N		3	8	0	0	0	1	0	0	0	0	0	1	0	0	0	-26.306	-25.629	9.275	45.724	83.065	120.93	159.071	197.335	235.621	273.863	313.092	356.337	399.686	442.684
ClC(C)(P)C	5475	110.521	C3H8ClP	(2-chloropropan-2-yl)phosphane	13	5	InChI=1S/C3H8ClP/c1-3(2,4)5/h5H2,1-2H3	InChIKey=NLUNRAJTDUAGTM-UHFFFAOYSA-N	74.59	Pred	-77.99	Pred	N		3	8	0	0	0	1	0	0	0	0	0	1	0	0	0	1.963	2.638	37.5	73.763	110.832	148.366	186.14	224.007	261.882	299.691	338.476	381.273	424.152	466.687
ClC(C)CP	5476	110.521	C3H8ClP	(2-chloropropyl)phosphane	13	5	InChI=1S/C3H8ClP/c1-3(4)2-5/h3H,2,5H2,1H3	InChIKey=NXUHFQBFEYFKII-UHFFFAOYSA-N	97.67	Pred	-79.97	Pred	N		3	8	0	0	0	1	0	0	0	0	0	1	0	0	0	-37.097	-36.411	-0.967	36.02	73.909	112.325	151.02	189.845	228.692	267.49	307.271	351.07	394.965	438.516
ClCCCP	5477	110.521	C3H8ClP	(3-chloropropyl)phosphane	13	5	InChI=1S/C3H8ClP/c4-2-1-3-5/h1-3,5H2	InChIKey=PTKUMHCGCMXGAD-UHFFFAOYSA-N	124.77	Pred	-64.55	Pred	N		3	8	0	0	0	1	0	0	0	0	0	1	0	0	0	-12.172	-11.491	23.746	60.606	98.417	136.785	175.461	214.275	253.125	291.935	331.734	375.564	419.482	463.064
ClCPCC	5478	110.521	C3H8ClP	(chloromethyl)(ethyl)phosphane	13	5	InChI=1S/C3H8ClP/c1-2-5-3-4/h5H,2-3H2,1H3	InChIKey=KTEDSZVHEOJQOR-UHFFFAOYSA-N	104.61	Pred	-78.62	Pred	N		3	8	0	0	0	1	0	0	0	0	0	1	0	0	0	28.166	28.828	63.096	98.894	135.581	172.783	210.258	247.863	285.486	323.067	361.635	404.219	446.906	489.244
CP(CCl)C	5479	110.521	C3H8ClP	(chloromethyl)dimethylphosphane	13	5	InChI=1S/C3H8ClP/c1-5(2)3-4/h3H2,1-2H3	InChIKey=JWVKOMNJXQMOFH-UHFFFAOYSA-N	105.57	Pred	-79.03	Pred	N		3	8	0	0	0	1	0	0	0	0	0	1	0	0	0	9.666	10.328	44.493	80.038	116.386	153.185	190.229	227.369	264.516	301.607	339.676	381.755	423.934	465.761
ClC(S1)=C1F	5480	110.53	C2ClFS	2-chloro-3-fluorothiirene	5	5	InChI=1S/C2ClFS/c3-1-2(4)5-1	InChIKey=KCOKATBZVKCPKN-UHFFFAOYSA-N	90.67	Pred	-32.82	Pred	N		2	0	0	0	0	1	1	0	0	0	0	0	1	0	0	104.557	104.45	99.252	94.733	90.543	86.586	82.816	80.281	82.755	85.232	87.711	90.196	92.684	95.193
OCOC(C)Cl	5481	110.537	C3H7ClO2	(1-chloroethoxy)methanol	13	6	InChI=1S/C3H7ClO2/c1-3(4)6-2-5/h3,5H,2H2,1H3	InChIKey=HJTBJGUGWRNCKJ-UHFFFAOYSA-N	149.65	Pred	-38.95	Pred	N		3	7	0	0	0	1	0	0	0	0	2	0	0	0	0	-377.083	-376.225	-332.415	-287.464	-241.888	-195.99	-149.974	-103.958	-58.022	-12.222	33.416	78.877	124.149	169.221
OCOC(CCl)	5482	110.537	C3H7ClO2	(2-chloroethoxy)methanol	13	6	InChI=1S/C3H7ClO2/c4-1-2-6-3-5/h5H,1-3H2	InChIKey=CULXSDBOILDMGI-UHFFFAOYSA-N	174.42	Pred	-24.22	Pred	N		3	7	0	0	0	1	0	0	0	0	2	0	0	0	0	-345.106	-344.273	-301.766	-258.049	-213.656	-168.917	-124.033	-79.14	-34.314	10.387	54.927	99.294	143.475	187.465
OC(OCCl)C	5483	110.537	C3H7ClO2	1-(chloromethoxy)ethan-1-ol	13	6	InChI=1S/C3H7ClO2/c1-3(5)6-2-4/h3,5H,2H2,1H3	InChIKey=WQAJWQPAWMPAPT-UHFFFAOYSA-N	154.54	Pred	-37.52	Pred	N		3	7	0	0	0	1	0	0	0	0	2	0	0	0	0	-377.404	-376.545	-332.675	-287.662	-242.039	-196.103	-150.05	-104.003	-58.043	-12.218	33.442	78.917	124.206	169.297
OC(C)(OC)Cl	5484	110.537	C3H7ClO2	1-chloro-1-methoxyethan-1-ol	13	6	InChI=1S/C3H7ClO2/c1-3(4,5)6-2/h5H,1-2H3	InChIKey=RBBKNWIXUUMVNB-UHFFFAOYSA-N	110.08	Pred	-41.79	Pred	N		3	7	0	0	0	1	0	0	0	0	2	0	0	0	0	-384.708	-383.862	-340.953	-297.069	-252.66	-207.996	-163.245	-118.531	-73.918	-29.446	14.845	58.952	102.86	146.568
OC(COC)Cl	5485	110.537	C3H7ClO2	1-chloro-2-methoxyethan-1-ol	13	6	InChI=1S/C3H7ClO2/c1-6-2-3(4)5/h3,5H,2H2,1H3	InChIKey=AHEUBEATDZOZRO-UHFFFAOYSA-N	142.47	Pred	-41.05	Pred	N		3	7	0	0	0	1	0	0	0	0	2	0	0	0	0	-330.325	-329.48	-286.614	-242.626	-198.017	-153.09	-108.044	-62.998	-18.031	26.803	71.472	115.96	160.257	204.363
OC(C)C(O)(Cl)	5486	110.537	C3H7ClO2	1-chloropropane-1,2-diol	13	6	InChI=1S/C3H7ClO2/c1-2(5)3(4)6/h2-3,5-6H,1H3	InChIKey=XFGDAPQOKJYPQP-UHFFFAOYSA-N	180.86	Pred	-18.05	Pred	N		3	7	0	0	0	1	0	0	0	0	2	0	0	0	0	-388.533	-387.682	-344.461	-300.198	-255.367	-210.261	-165.056	-119.869	-74.777	-29.816	14.966	59.565	103.973	148.188
OCCOC(Cl)	5487	110.537	C3H7ClO2	2-(chloromethoxy)ethan-1-ol	13	6	InChI=1S/C3H7ClO2/c4-3-6-2-1-5/h5H,1-3H2	InChIKey=OIYXJHJNPWEKRB-UHFFFAOYSA-N	174.42	Pred	-24.22	Pred	N		3	7	0	0	0	1	0	0	0	0	2	0	0	0	0	-304.556	-303.762	-263.3	-221.64	-179.311	-136.627	-93.796	-50.947	-8.168	34.49	76.993	119.316	161.461	203.412
OC(OC)CCl	5488	110.537	C3H7ClO2	2-chloro-1-methoxyethan-1-ol	13	6	InChI=1S/C3H7ClO2/c1-6-3(5)2-4/h3,5H,2H2,1H3	InChIKey=WDKOEMMQZYRXJH-UHFFFAOYSA-N	154.54	Pred	-37.52	Pred	N		3	7	0	0	0	1	0	0	0	0	2	0	0	0	0	-349.701	-348.852	-305.655	-261.322	-216.359	-171.081	-125.676	-80.274	-34.951	10.24	55.267	100.111	144.767	189.227
OCC(OC)Cl	5489	110.537	C3H7ClO2	2-chloro-2-methoxyethan-1-ol	13	6	InChI=1S/C3H7ClO2/c1-6-3(4)2-5/h3,5H,2H2,1H3	InChIKey=SCKLRAVSMCUYQE-UHFFFAOYSA-N	149.65	Pred	-38.95	Pred	N		3	7	0	0	0	1	0	0	0	0	2	0	0	0	0	-342.007	-341.154	-297.676	-253.078	-207.865	-162.335	-116.687	-71.034	-25.464	19.973	65.241	110.332	155.24	199.946
OC(C)(Cl)C(O)	5490	110.537	C3H7ClO2	2-chloropropane-1,2-diol	13	6	InChI=1S/C3H7ClO2/c1-3(4,6)2-5/h5-6H,2H2,1H3	InChIKey=HTTUMRADGWHWMV-UHFFFAOYSA-N	170.75	Pred	-4.78	Pred	N		3	7	0	0	0	1	0	0	0	0	2	0	0	0	0	-404.961	-404.123	-361.528	-317.957	-273.856	-229.511	-185.08	-140.678	-96.376	-52.222	-8.247	35.546	79.148	122.552
OC(OCC)Cl	5491	110.537	C3H7ClO2	chloro(ethoxy)methanol	13	6	InChI=1S/C3H7ClO2/c1-2-6-3(4)5/h3,5H,2H2,1H3	InChIKey=KCJSYFUFIIEWMR-UHFFFAOYSA-N	142.47	Pred	-41.05	Pred	N		3	7	0	0	0	1	0	0	0	0	2	0	0	0	0	-372.034	-371.204	-328.876	-285.435	-241.381	-197.019	-152.538	-108.058	-63.66	-19.397	24.696	68.616	112.342	155.877
COCOCCl	5492	110.537	C3H7ClO2	chloro(methoxymethoxy)methane	13	6	InChI=1S/C3H7ClO2/c1-5-3-6-2-4/h2-3H2,1H3	InChIKey=XPISZHSXDFTLCV-UHFFFAOYSA-N	114.17	Pred	-61.1	Pred	N		3	7	0	0	0	1	0	0	0	0	2	0	0	0	0	-311.006	-310.146	-266.11	-220.844	-174.889	-128.578	-82.112	-35.629	10.779	57.072	103.201	149.154	194.928	240.501
COC(OC)Cl	5493	110.537	C3H7ClO2	chlorodimethoxymethane	13	6	InChI=1S/C3H7ClO2/c1-5-3(4)6-2/h3H,1-2H3	InChIKey=PYBVFEDDPMPBRS-UHFFFAOYSA-N	86.6	Pred	-76.65	Pred	N		3	7	0	0	0	1	0	0	0	0	2	0	0	0	0	-316.484	-315.633	-272.301	-227.826	-182.714	-137.276	-91.711	-46.144	-0.659	44.704	89.893	134.909	179.736	224.366
C(C)(C)(C(Cl)F)	5494	110.556	C4H8ClF	1-chloro-1-fluoro-2-methylpropane	14	6	InChI=1S/C4H8ClF/c1-3(2)4(5)6/h3-4H,1-2H3	InChIKey=AKKBTPGUYADKNC-UHFFFAOYSA-N	46.65	Pred	-112.12	Pred	N		4	8	0	0	0	1	1	0	0	0	0	0	0	0	0	-247.555	-246.775	-206.843	-165.519	-123.364	-80.732	-37.856	5.115	48.078	90.968	133.739	176.372	218.84	261.147
C(CCC(Cl)F)	5495	110.556	C4H8ClF	1-chloro-1-fluorobutane	14	6	InChI=1S/C4H8ClF/c1-2-3-4(5)6/h4H,2-3H2,1H3	InChIKey=DUPQXMJUMBAVMO-UHFFFAOYSA-N	62.13	Pred	-100.1	Pred	N		4	8	0	0	0	1	1	0	0	0	0	0	0	0	0	-242.39	-241.597	-200.852	-158.652	-115.567	-71.971	-28.107	15.865	59.845	103.755	147.554	191.214	234.724	278.066
C(F)(C)(C)(CCl)	5496	110.556	C4H8ClF	1-chloro-2-fluoro-2-methylpropane	14	6	InChI=1S/C4H8ClF/c1-4(2,6)3-5/h3H2,1-2H3	InChIKey=HEGWXSWSSOONRC-UHFFFAOYSA-N	65.92	Pred	-90.28	Pred	N		4	8	0	0	0	1	1	0	0	0	0	0	0	0	0	-257.673	-256.884	-216.544	-174.867	-132.395	-89.482	-46.346	-3.126	40.071	83.179	126.163	168.999	211.679	254.182
C(CC(F)CCl)	5497	110.556	C4H8ClF	1-chloro-2-fluorobutane	14	6	InChI=1S/C4H8ClF/c1-2-4(6)3-5/h4H,2-3H2,1H3	InChIKey=PVVCDEHQXAQQDX-UHFFFAOYSA-N	75.87	Pred	-96.09	Pred	N		4	8	0	0	0	1	1	0	0	0	0	0	0	0	0	-229.273	-228.471	-187.582	-145.216	-101.973	-58.218	-14.2	29.931	74.062	118.125	162.075	205.894	249.551	293.048
C(C)(CCl)(CF)	5498	110.556	C4H8ClF	1-chloro-3-fluoro-2-methylpropane	14	6	InChI=1S/C4H8ClF/c1-4(2-5)3-6/h4H,2-3H2,1H3	InChIKey=SBYUDVOGIOKBKA-UHFFFAOYSA-N	75.87	Pred	-96.09	Pred	N		4	8	0	0	0	1	1	0	0	0	0	0	0	0	0	-218.93	-218.125	-176.877	-134.149	-90.534	-46.403	-2.009	42.498	87.008	131.456	175.786	219.979	264.02	307.895
C(C(F)CCCl)	5499	110.556	C4H8ClF	1-chloro-3-fluorobutane	14	6	InChI=1S/C4H8ClF/c1-4(6)2-3-5/h4H,2-3H2,1H3	InChIKey=KZSXOWCEZWZDDI-UHFFFAOYSA-N	75.87	Pred	-96.09	Pred	N		4	8	0	0	0	1	1	0	0	0	0	0	0	0	0	-231.807	-231.015	-190.402	-148.318	-105.352	-61.875	-18.135	25.718	69.57	113.355	157.03	200.564	243.947	287.162
C(Cl)(CCCF)	5500	110.556	C4H8ClF	1-chloro-4-fluorobutane	14	6	InChI=1S/C4H8ClF/c5-3-1-2-4-6/h1-4H2	InChIKey=RYKUJAHSVIVAQV-UHFFFAOYSA-N	114.7	Exp	-84.25	Pred	N		4	8	0	0	0	1	1	0	0	0	0	0	0	0	0	-211.964	-211.167	-170.147	-127.57	-84.05	-39.975	4.389	48.891	93.404	137.869	182.223	226.451	270.531	314.444
C(Cl)(C)(C)(CF)	5501	110.556	C4H8ClF	2-chloro-1-fluoro-2-methylpropane	14	6	InChI=1S/C4H8ClF/c1-4(2,5)3-6/h3H2,1-2H3	InChIKey=JGRMDWGYNRZRKD-UHFFFAOYSA-N	37.83	Pred	-98.48	Pred	N		4	8	0	0	0	1	1	0	0	0	0	0	0	0	0	-242.653	-241.847	-200.545	-157.915	-114.492	-70.616	-26.511	17.679	61.846	105.942	149.905	193.724	237.386	280.876
C(CC(Cl)CF)	5502	110.556	C4H8ClF	2-chloro-1-fluorobutane	14	6	InChI=1S/C4H8ClF/c1-2-4(5)3-6/h4H,2-3H2,1H3	InChIKey=ATKDJEMIEAQYQI-UHFFFAOYSA-N	62.13	Pred	-100.1	Pred	N		4	8	0	0	0	1	1	0	0	0	0	0	0	0	0	-225.064	-224.267	-183.311	-140.891	-97.583	-53.764	-9.673	34.522	78.728	122.866	166.893	210.785	254.52	298.096
C(CC(Cl)(F)C)	5503	110.556	C4H8ClF	2-chloro-2-fluorobutane	14	6	InChI=1S/C4H8ClF/c1-3-4(2,5)6/h3H2,1-2H3	InChIKey=PCUALIMWIOEIPJ-UHFFFAOYSA-N	37.83	Pred	-98.48	Pred	N		4	8	0	0	0	1	1	0	0	0	0	0	0	0	0	-275.483	-274.675	-233.373	-190.734	-147.297	-103.4	-59.276	-15.067	29.126	73.242	117.233	161.077	204.767	248.285
C(C(Cl)C(F)C)	5504	110.556	C4H8ClF	2-chloro-3-fluorobutane	14	6	InChI=1S/C4H8ClF/c1-3(5)4(2)6/h3-4H,1-2H3	InChIKey=UZCSZAFBHDEEHP-UHFFFAOYSA-N	46.65	Pred	-112.12	Pred	N		4	8	0	0	0	1	1	0	0	0	0	0	0	0	0	-247.821	-247.014	-205.755	-163.104	-119.617	-75.651	-31.445	12.858	57.153	101.379	145.48	189.437	233.244	276.875
C(C(Cl)CCF)	5505	110.556	C4H8ClF	3-chloro-1-fluorobutane	14	6	InChI=1S/C4H8ClF/c1-4(5)2-3-6/h4H,2-3H2,1H3	InChIKey=CWYHXBVQVWTSBD-UHFFFAOYSA-N	62.13	Pred	-100.1	Pred	N		4	8	0	0	0	1	1	0	0	0	0	0	0	0	0	-231.32	-230.536	-190.271	-148.535	-105.92	-62.793	-19.401	24.105	67.616	111.061	154.384	197.58	240.615	283.487
CSC(C)Cl	5506	110.599	C3H7ClS	(1-chloroethyl)(methyl)sulfane	12	5	InChI=1S/C3H7ClS/c1-3(4)5-2/h3H,1-2H3	InChIKey=XFVMALALJWFNST-UHFFFAOYSA-N	105.66	Pred	-76.12	Pred	N		3	7	0	0	0	1	0	0	0	0	0	0	1	0	0	-3.515	-2.987	24.118	53.064	83.015	113.553	144.437	176.591	213.713	250.736	287.634	324.381	360.979	397.417
CSCCCl	5507	110.599	C3H7ClS	(2-chloroethyl)(methyl)sulfane	12	5	InChI=1S/C3H7ClS/c1-5-3-2-4/h2-3H2,1H3	InChIKey=MYFKLQFBFSHBPA-UHFFFAOYSA-N	132.41	Pred	-60.81	Pred	N		3	7	0	0	0	1	0	0	0	0	0	0	1	0	0	-4.375	-3.863	22.816	51.397	81.022	111.26	141.853	173.734	210.586	247.346	283.975	320.467	356.806	392.981
ClCSCC	5508	110.599	C3H7ClS	(chloromethyl)(ethyl)sulfane	12	5	InChI=1S/C3H7ClS/c1-2-5-3-4/h2-3H2,1H3	InChIKey=XZCHJYXUPALGHH-UHFFFAOYSA-N	132.41	Pred	-60.81	Pred	N		3	7	0	0	0	1	0	0	0	0	0	0	1	0	0	16.6	17.118	44.039	72.886	102.781	133.301	164.187	196.366	233.518	270.586	307.526	344.329	380.983	417.481
SC(CC)Cl	5509	110.599	C3H7ClS	1-chloropropane-1-thiol	12	5	InChI=1S/C3H7ClS/c1-2-3(4)5/h3,5H,2H2,1H3	InChIKey=AABRDTBRQHKNGS-UHFFFAOYSA-N	119.78	Pred	-70.97	Pred	N		3	7	0	0	0	1	0	0	0	0	0	0	1	0	0	-10.865	-10.332	17.32	46.869	77.458	108.662	140.227	173.081	210.908	248.646	286.256	323.727	361.047	398.207
SC(CCl)C	5510	110.599	C3H7ClS	1-chloropropane-2-thiol	12	5	InChI=1S/C3H7ClS/c1-3(5)2-4/h3,5H,2H2,1H3	InChIKey=MFBBDMRTISGAGR-UHFFFAOYSA-N	132.35	Pred	-67.3	Pred	N		3	7	0	0	0	1	0	0	0	0	0	0	1	0	0	-22.803	-22.26	5.796	35.752	66.742	98.346	130.31	163.553	201.766	239.892	277.887	315.734	353.437	390.975
SCC(C)Cl	5511	110.599	C3H7ClS	2-chloropropane-1-thiol	12	5	InChI=1S/C3H7ClS/c1-3(4)2-5/h3,5H,2H2,1H3	InChIKey=JZJUNNIAEYQQRK-UHFFFAOYSA-N	119.78	Pred	-70.97	Pred	N		3	7	0	0	0	1	0	0	0	0	0	0	1	0	0	-27.865	-27.32	0.82	30.858	61.927	93.618	125.665	158.997	197.295	235.504	273.586	311.526	349.312	386.94
SC(C)(C)Cl	5512	110.599	C3H7ClS	2-chloropropane-2-thiol	12	5	InChI=1S/C3H7ClS/c1-3(2,4)5/h5H,1-2H3	InChIKey=TXNKBEDPUAVRLH-UHFFFAOYSA-N	97.49	Pred	-68.76	Pred	N		3	7	0	0	0	1	0	0	0	0	0	0	1	0	0	-35.612	-35.07	-7.183	22.476	53.082	84.254	115.75	148.504	186.221	223.829	261.296	298.619	335.788	372.798
SCCCCl	5513	110.599	C3H7ClS	3-chloropropane-1-thiol	12	5	InChI=1S/C3H7ClS/c4-2-1-3-5/h5H,1-3H2	InChIKey=TZCFWOHAWRIQGF-UHFFFAOYSA-N	145.91	Pred	-55.84	Pred	N		3	7	0	0	0	1	0	0	0	0	0	0	1	0	0	-11.5	-10.96	16.997	46.941	77.976	109.659	141.726	175.09	213.438	251.702	289.847	327.848	365.712	403.415
ClC(O1)=C1Cl	5515	110.921	C2Cl2O	2,3-dichlorooxirene	5	5	InChI=1S/C2Cl2O/c3-1-2(4)5-1	InChIKey=GCYHHUAXGQOXPH-UHFFFAOYSA-N	88.59	Pred	-44.2	Pred	N		2	0	0	0	0	2	0	0	0	0	1	0	0	0	0	122.057	122.099	124.051	125.736	127.245	128.634	129.948	131.198	132.413	133.602	134.77	135.919	137.058	138.197
OCBr	5516	110.938	CH3BrO	bromomethanol	6	3	InChI=1S/CH3BrO/c2-1-3/h3H,1H2	InChIKey=OEDMOCYNWLHUDP-UHFFFAOYSA-N	119.57	Pred	-47.68	Pred	N		1	3	0	0	1	0	0	0	0	0	1	0	0	0	0	-159.128	-158.938	-145.919	-130.885	-115.537	-100.002	-84.369	-68.686	-52.996	-37.325	-21.684	-6.086	9.473	24.972
ClC1(Cl)CC1	5517	110.965	C3H4Cl2	1,1-dichlorocyclopropane	9	5	InChI=1S/C3H4Cl2/c4-3(5)1-2-3/h1-2H2	InChIKey=MZJYQXPULRLGCA-UHFFFAOYSA-N	66.99	Pred	-61.23	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	0	0	0	57.881	58.275	78.431	99.255	120.464	141.895	163.442	185.029	206.623	228.192	249.71	271.169	292.565	313.893
CC=C(Cl)Cl	5518	110.965	C3H4Cl2	1,1-dichloroprop-1-ene	9	5	InChI=1S/C3H4Cl2/c1-2-3(4)5/h2H,1H3	InChIKey=ZAIDIVBQUMFXEC-UHFFFAOYSA-N	76.5	Exp	-90.09	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	0	0	0	6.414	6.759	24.36	42.545	61.086	79.84	98.713	117.636	136.57	155.482	174.352	193.161	211.916	230.602
ClC1CC1Cl	5519	110.965	C3H4Cl2	1,2-dichlorocyclopropane	9	5	InChI=1S/C3H4Cl2/c4-2-1-3(2)5/h2-3H,1H2	InChIKey=YYQKBUMQNFGUGI-UHFFFAOYSA-N	99.66	Pred	-65.76	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	0	0	0	54.445	54.835	74.836	95.543	116.661	138.015	159.485	181.012	202.542	224.047	245.507	266.911	288.247	309.52
CC(Cl)=CCl	5520	110.965	C3H4Cl2	1,2-dichloroprop-1-ene	9	5	InChI=1S/C3H4Cl2/c1-3(5)2-4/h2H,1H3	InChIKey=PPKPKFIWDXDAGC-UHFFFAOYSA-N	72.39	Pred	-90.09	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	0	0	0	3.791	4.17	23.408	43.232	63.411	83.804	104.31	124.864	145.424	165.965	186.461	206.895	227.267	247.579
ClCC=CCl	5521	110.965	C3H4Cl2	1,3-dichloroprop-1-ene	9	5	InChI=1S/C3H4Cl2/c4-2-1-3-5/h1-2H,3H2	InChIKey=UOORRWUZONOOLO-UHFFFAOYSA-N	104.3	Exp	-50	Exp	N		3	4	0	0	0	2	0	0	0	0	0	0	0	0	0	12.715	13.068	31.187	49.968	69.146	88.563	108.112	127.728	147.354	166.968	186.536	206.057	225.517	244.913
ClCC(Cl)=C	5522	110.965	C3H4Cl2	2,3-dichloroprop-1-ene	9	5	InChI=1S/C3H4Cl2/c1-3(5)2-4/h1-2H2	InChIKey=FALCMQXTWHPRIH-UHFFFAOYSA-N	94	Exp	10	Exp	N		3	4	0	0	0	2	0	0	0	0	0	0	0	0	0	0.953	1.278	18.115	35.562	53.379	71.412	89.561	107.76	125.958	144.142	162.276	180.352	198.373	216.326
ClC(C=C)Cl	5523	110.965	C3H4Cl2	3,3-dichloroprop-1-ene	9	5	InChI=1S/C3H4Cl2/c1-2-3(4)5/h2-3H,1H2	InChIKey=VRTNIWBNFSHDEB-UHFFFAOYSA-N	84.4	Exp	-84.95	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	0	0	0	20.907	21.268	39.738	58.821	78.272	97.943	117.729	137.571	157.416	177.242	197.025	216.752	236.42	256.018
O=P(O)(CN)O	5525	111.037	CH6NO3P	(aminomethyl)phosphonic acid	12	6	InChI=1S/CH6NO3P/c2-1-6(3,4)5/h1-2H2,(H2,3,4,5)	InChIKey=MGRVRXRGTBOSHW-UHFFFAOYSA-N	291.85	Pred	61.58	Pred	N		1	6	0	0	0	0	0	0	0	1	3	1	0	0	0	-723.422	-722.483	-674.688	-625.841	-576.479	-526.893	-477.256	-427.682	-378.233	-328.945	-278.772	-224.666	-170.533	-116.818
NP(N)(N)=S	5526	111.103	H6N3PS	phosphorothioic triamide	11	5	InChI=1S/H6N3PS/c1-4(2,3)5/h(H6,1,2,3,5)	InChIKey=JLYVRXJEQTZZBE-UHFFFAOYSA-N	480	Pred	90.27	Pred	N		0	6	0	0	0	0	0	0	0	3	0	1	1	0	0	11.387	12.209	54.363	98.436	143.47	189.006	234.793	281.763	333.607	385.274	437.812	494.277	550.751	606.805
O=S(O)(CN)=O	5527	111.115	CH5NO3S	aminomethanesulfonic acid	11	6	InChI=1S/CH5NO3S/c2-1-6(3,4)5/h1-2H2,(H,3,4,5)	InChIKey=OBESRABRARNZJB-UHFFFAOYSA-N	264.23	Pred	60.95	Pred	N		1	5	0	0	0	0	0	0	0	1	3	0	1	0	0	-376.712	-375.861	-332.69	-288.015	-242.64	-196.938	-151.103	-104.175	-52.421	-0.894	50.4	101.46	152.288	202.885
COS(=O)(=O)N	5528	111.115	CH5NO3S	methyl sulfamate	11	6	InChI=1S/CH5NO3S/c1-5-6(2,3)4/h1H3,(H2,2,3,4)	InChIKey=FIYXUOWXHWJDAM-UHFFFAOYSA-N	201.26	Pred	30.35	Pred	N		1	5	0	0	0	0	0	0	0	1	3	0	1	0	0	-372.606	-371.804	-330.929	-288.579	-245.545	-202.181	-158.696	-114.114	-64.722	-15.55	33.386	82.08	130.549	178.78
O=S(NC)(O)=O	5529	111.115	CH5NO3S	methylsulfamic acid	11	6	InChI=1S/CH5NO3S/c1-2-6(3,4)5/h2H,1H3,(H,3,4,5)	InChIKey=MYMDOKBFMTVEGE-UHFFFAOYSA-N	250.86	Pred	52.33	Pred	N		1	5	0	0	0	0	0	0	0	1	3	0	1	0	0	-396.372	-395.537	-352.857	-308.686	-263.82	-218.633	-173.313	-126.908	-75.684	-24.687	26.075	76.592	126.876	176.925
O=S(NO)(C)=O	5530	111.115	CH5NO3S	N-hydroxymethanesulfonamide	11	6	InChI=1S/CH5NO3S/c1-6(4,5)2-3/h2-3H,1H3	InChIKey=YKSVNSKYIUPAKW-UHFFFAOYSA-N	250.86	Pred	52.33	Pred	N		1	5	0	0	0	0	0	0	0	1	3	0	1	0	0	-263.649	-262.811	-220.292	-176.273	-131.564	-86.532	-41.367	4.883	55.954	106.799	157.411	207.779	257.909	307.813
O=S(=O)(ON)C	5531	111.115	CH5NO3S	O-(methylsulfonyl)hydroxylamine	11	6	InChI=1S/CH5NO3S/c1-6(3,4)5-2/h2H2,1H3	InChIKey=NHCGQXPQGHFCPN-UHFFFAOYSA-N	201.26	Pred	30.35	Pred	N		1	5	0	0	0	0	0	0	0	1	3	0	1	0	0	-265.684	-264.832	-221.524	-176.666	-131.074	-85.123	-39.021	8.191	60.232	112.056	163.655	215.023	266.162	317.066
ClC(C(N)=O)F	5532	111.5	C2H3ClFNO	2-chloro-2-fluoroacetamide	9	6	InChI=1S/C2H3ClFNO/c3-1(4)2(5)6/h1H,(H2,5,6)	InChIKey=BUIKMFCMUJNGDU-UHFFFAOYSA-N	210.25	Pred	29.27	Pred	N		2	3	0	0	0	1	1	0	0	1	1	0	0	0	0	-360.92	-360.358	-331.793	-302.741	-273.452	-244.059	-214.656	-185.299	-156.013	-126.821	-97.745	-68.777	-39.92	-11.192
ClC1(F)N(O)C1	5533	111.5	C2H3ClFNO	2-chloro-2-fluoroaziridin-1-ol	9	6	InChI=1S/C2H3ClFNO/c3-2(4)1-5(2)6/h6H,1H2	InChIKey=LKKNBOMPRBNFBY-UHFFFAOYSA-N	204.82	Pred	22.11	Pred	N		2	3	0	0	0	1	1	0	0	1	1	0	0	0	0	-83.108	-82.528	-53.063	-23.135	6.996	37.194	67.37	97.473	127.489	157.393	187.168	216.816	246.35	275.748
ClC1(F)NOC1	5534	111.5	C2H3ClFNO	3-chloro-3-fluoro-1,2-oxazetidine	9	6	InChI=1S/C2H3ClFNO/c3-2(4)1-6-5-2/h5H,1H2	InChIKey=BYDSKTWJDKCTOW-UHFFFAOYSA-N	103.44	Pred	-6.85	Pred	N		2	3	0	0	0	1	1	0	0	1	1	0	0	0	0	-106.405	-105.803	-75.369	-44.294	-12.903	18.616	50.157	81.655	113.082	144.401	175.61	206.703	237.672	268.529
ClC1NOC1F	5535	111.5	C2H3ClFNO	3-chloro-4-fluoro-1,2-oxazetidine	9	6	InChI=1S/C2H3ClFNO/c3-1-2(4)6-5-1/h1-2,5H	InChIKey=NAQFJVVZVGBILC-UHFFFAOYSA-N	121.85	Pred	-15.54	Pred	N		2	3	0	0	0	1	1	0	0	1	1	0	0	0	0	-107.573	-106.976	-76.596	-45.523	-14.103	17.471	49.085	80.658	112.164	143.576	174.874	206.049	237.121	268.062
FC1NOC1Cl	5536	111.5	C2H3ClFNO	4-chloro-3-fluoro-1,2-oxazetidine	9	6	InChI=1S/C2H3ClFNO/c3-1-2(4)5-6-1/h1-2,5H	InChIKey=CTTNLGQQDSYHGZ-UHFFFAOYSA-N	121.85	Pred	-15.54	Pred	N		2	3	0	0	0	1	1	0	0	1	1	0	0	0	0	-96.422	-95.826	-65.494	-34.467	-3.089	28.442	60.012	91.548	123.014	154.382	185.641	216.782	247.81	278.719
ClC1(F)CNO1	5537	111.5	C2H3ClFNO	4-chloro-4-fluoro-1,2-oxazetidine	9	6	InChI=1S/C2H3ClFNO/c3-2(4)1-5-6-2/h5H,1H2	InChIKey=JFZBOULCJZAUDX-UHFFFAOYSA-N	103.44	Pred	-6.85	Pred	N		2	3	0	0	0	1	1	0	0	1	1	0	0	0	0	-123.967	-123.37	-92.837	-61.644	-30.115	1.563	33.276	64.954	96.562	128.075	159.48	190.77	221.94	252.995
NOC(Cl)=CF	5538	111.5	C2H3ClFNO	O-(1-chloro-2-fluorovinyl)hydroxylamine	9	6	InChI=1S/C2H3ClFNO/c3-2(1-4)6-5/h1H,5H2	InChIKey=PGTIKXALRGGNHH-UHFFFAOYSA-N	103.91	Pred	-48.44	Pred	N		2	3	0	0	0	1	1	0	0	1	1	0	0	0	0	-118.644	-118.095	-90.347	-62.148	-33.713	-5.185	23.357	51.852	80.277	108.609	136.824	164.931	192.929	220.803
NOC(F)=CCl	5539	111.5	C2H3ClFNO	O-(2-chloro-1-fluorovinyl)hydroxylamine	9	6	InChI=1S/C2H3ClFNO/c3-1-2(4)6-5/h1H,5H2	InChIKey=AVKNYKFYOXJCSW-UHFFFAOYSA-N	103.91	Pred	-48.44	Pred	N		2	3	0	0	0	1	1	0	0	1	1	0	0	0	0	-139.662	-139.124	-111.977	-84.354	-56.495	-28.538	-0.565	27.37	55.228	82.999	110.656	138.207	165.64	192.954
NOC=C(F)Cl	5540	111.5	C2H3ClFNO	O-(2-chloro-2-fluorovinyl)hydroxylamine	9	6	InChI=1S/C2H3ClFNO/c3-2(4)1-6-5/h1H,5H2	InChIKey=RBSFHASTPNYISZ-UHFFFAOYSA-N	103.91	Pred	-48.44	Pred	N		2	3	0	0	0	1	1	0	0	1	1	0	0	0	0	-130.712	-130.156	-102.005	-73.366	-44.483	-15.492	13.521	42.493	71.399	100.21	128.913	157.503	185.985	214.35
CN(C)C(Cl)(F)	5541	111.544	C3H7ClFN	1-chloro-1-fluoro-N,N-dimethylmethanamine	13	6	InChI=1S/C3H7ClFN/c1-6(2)3(4)5/h3H,1-2H3	InChIKey=PEWMPWMABDGRSB-UHFFFAOYSA-N	61.42	Pred	-89.7	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-160.604	-159.749	-116.051	-71.1	-25.43	20.623	66.848	113.098	159.294	205.376	251.305	297.066	342.647	388.038
CNC(Cl)(F)(C)	5542	111.544	C3H7ClFN	1-chloro-1-fluoro-N-methylethan-1-amine	13	6	InChI=1S/C3H7ClFN/c1-3(4,5)6-2/h6H,1-2H3	InChIKey=BIUUZTZBRLUSHK-UHFFFAOYSA-N	60.33	Pred	-71.22	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-215.678	-214.805	-170.492	-125.022	-78.889	-32.404	14.224	60.872	107.456	153.929	200.237	246.379	292.338	338.105
NC(Cl)(F)(CC)	5543	111.544	C3H7ClFN	1-chloro-1-fluoropropan-1-amine	13	6	InChI=1S/C3H7ClFN/c1-2-3(4,5)6/h2,6H2,1H3	InChIKey=UYKQMMMKIYONEW-UHFFFAOYSA-N	79.97	Pred	-50.18	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-226.268	-225.419	-182.082	-137.597	-92.466	-46.989	-1.375	44.259	89.826	135.278	180.572	225.698	270.643	315.399
NC(C)(C(Cl)F)	5544	111.544	C3H7ClFN	1-chloro-1-fluoropropan-2-amine	13	6	InChI=1S/C3H7ClFN/c1-2(6)3(4)5/h2-3H,6H2,1H3	InChIKey=CFTGPKSJFSRNPZ-UHFFFAOYSA-N	88.29	Pred	-63.97	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-185.447	-184.597	-141.264	-96.7	-51.435	-5.787	40.027	85.876	131.676	177.369	222.911	268.288	313.49	358.507
CNC(Cl)(CF)	5545	111.544	C3H7ClFN	1-chloro-2-fluoro-N-methylethan-1-amine	13	6	InChI=1S/C3H7ClFN/c1-6-3(4)2-5/h3,6H,2H2,1H3	InChIKey=JNANMWNDOIRBAT-UHFFFAOYSA-N	83.89	Pred	-73.05	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-167.024	-166.178	-122.977	-78.496	-33.276	12.35	58.159	104.013	149.821	195.524	241.08	286.482	331.698	376.735
NC(Cl)(C(F)C)	5546	111.544	C3H7ClFN	1-chloro-2-fluoropropan-1-amine	13	6	InChI=1S/C3H7ClFN/c1-2(5)3(4)6/h2-3H,6H2,1H3	InChIKey=LBLMPGRVYQUBEJ-UHFFFAOYSA-N	88.29	Pred	-63.97	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-202.98	-202.119	-158.138	-112.952	-67.073	-20.824	25.586	72.028	118.413	164.688	210.814	256.774	302.556	348.153
NC(F)(C)(CCl)	5547	111.544	C3H7ClFN	1-chloro-2-fluoropropan-2-amine	13	6	InChI=1S/C3H7ClFN/c1-3(5,6)2-4/h2,6H2,1H3	InChIKey=ZMFBRNKVRWXNFF-UHFFFAOYSA-N	106.43	Pred	-42.46	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-208.586	-207.716	-163.455	-118.021	-71.929	-25.495	21.078	67.672	114.194	160.593	206.84	252.916	298.806	344.514
NC(Cl)(CCF)	5548	111.544	C3H7ClFN	1-chloro-3-fluoropropan-1-amine	13	6	InChI=1S/C3H7ClFN/c4-3(6)1-2-5/h3H,1-2,6H2	InChIKey=IYSGDHOSWWTTSQ-UHFFFAOYSA-N	102.87	Pred	-52.21	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-190.7	-189.846	-146.326	-101.523	-55.978	-10.027	36.109	82.292	128.434	174.472	220.368	266.1	311.656	357.038
NC(CCl)(CF)	5549	111.544	C3H7ClFN	1-chloro-3-fluoropropan-2-amine	13	6	InChI=1S/C3H7ClFN/c4-1-3(6)2-5/h3H,1-2,6H2	InChIKey=PNZPXJKUBLTROV-UHFFFAOYSA-N	115.79	Pred	-48.44	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-159.47	-158.607	-114.58	-69.235	-23.133	23.386	70.097	116.852	163.569	210.184	256.653	302.963	349.106	395.056
C(F)NC(Cl)(C)	5550	111.544	C3H7ClFN	1-chloro-N-(fluoromethyl)ethan-1-amine	13	6	InChI=1S/C3H7ClFN/c1-3(4)6-2-5/h3,6H,2H2,1H3	InChIKey=NJSJFTHPELFLJN-UHFFFAOYSA-N	83.89	Pred	-73.05	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-185.259	-184.396	-140.455	-95.267	-49.36	-3.064	43.398	89.904	136.352	182.695	228.889	274.914	320.762	366.421
CN(C(Cl))C(F)	5551	111.544	C3H7ClFN	1-chloro-N-(fluoromethyl)-N-methylmethanamine	13	6	InChI=1S/C3H7ClFN/c1-6(2-4)3-5/h2-3H2,1H3	InChIKey=VYBOKFVWYFRGBQ-UHFFFAOYSA-N	90.04	Pred	-73.85	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-144.894	-144.047	-100.803	-56.235	-10.905	34.837	80.768	126.744	172.673	218.492	264.169	309.673	355.007	400.152
CNC(F)(CCl)	5552	111.544	C3H7ClFN	2-chloro-1-fluoro-N-methylethan-1-amine	13	6	InChI=1S/C3H7ClFN/c1-6-3(5)2-4/h3,6H,2H2,1H3	InChIKey=OXFKEELJYBZIHM-UHFFFAOYSA-N	97.19	Pred	-69.17	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-146.307	-145.468	-102.571	-58.366	-13.41	31.952	77.497	123.092	168.63	214.069	259.359	304.483	349.43	394.19
NC(F)(C(Cl)C)	5553	111.544	C3H7ClFN	2-chloro-1-fluoropropan-1-amine	13	6	InChI=1S/C3H7ClFN/c1-2(4)3(5)6/h2-3H,6H2,1H3	InChIKey=DRBRNMOXJCJQPS-UHFFFAOYSA-N	88.29	Pred	-63.97	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-201.88	-201.006	-156.541	-110.84	-64.435	-17.656	29.291	76.269	123.197	170.014	216.678	263.175	309.506	355.644
NC(Cl)(C)(CF)	5554	111.544	C3H7ClFN	2-chloro-1-fluoropropan-2-amine	13	6	InChI=1S/C3H7ClFN/c1-3(4,6)2-5/h2,6H2,1H3	InChIKey=CAKGBSSDHIIJHN-UHFFFAOYSA-N	79.97	Pred	-50.18	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-199.872	-199.008	-155.016	-109.899	-64.147	-18.055	28.175	74.415	120.596	166.65	212.553	258.285	303.83	349.189
CNC(C(Cl)F)	5555	111.544	C3H7ClFN	2-chloro-2-fluoro-N-methylethan-1-amine	13	6	InChI=1S/C3H7ClFN/c1-6-2-3(4)5/h3,6H,2H2,1H3	InChIKey=ZBFUELRLFNFTDT-UHFFFAOYSA-N	83.89	Pred	-73.05	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-157.69	-156.837	-113.322	-68.476	-22.863	23.174	69.404	115.693	161.94	208.087	254.088	299.932	345.6	391.089
NC(C(Cl)(F)C)	5556	111.544	C3H7ClFN	2-chloro-2-fluoropropan-1-amine	13	6	InChI=1S/C3H7ClFN/c1-3(4,5)2-6/h2,6H2,1H3	InChIKey=JGZXKCLQZTXVLP-UHFFFAOYSA-N	79.97	Pred	-50.18	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-202.535	-201.667	-157.46	-112.08	-66.027	-19.61	26.957	73.554	120.086	166.513	212.784	258.885	304.813	350.549
NC(C(Cl)CF)	5557	111.544	C3H7ClFN	2-chloro-3-fluoropropan-1-amine	13	6	InChI=1S/C3H7ClFN/c4-3(1-5)2-6/h3H,1-2,6H2	InChIKey=VDFOXUCOTTVDII-UHFFFAOYSA-N	102.87	Pred	-52.21	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-160.533	-159.671	-115.469	-69.943	-23.652	23.063	69.967	116.933	163.856	210.683	257.363	303.886	350.239	396.415
C(F)NC(CCl)	5558	111.544	C3H7ClFN	2-chloro-N-(fluoromethyl)ethan-1-amine	13	6	InChI=1S/C3H7ClFN/c4-1-2-6-3-5/h6H,1-3H2	InChIKey=PEOSCDJRUOIWNC-UHFFFAOYSA-N	111.58	Pred	-57.47	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-153.899	-153.058	-110.028	-65.593	-20.344	25.354	71.259	117.232	163.169	209.016	254.72	300.269	345.643	390.844
NC(F)(CCCl)	5559	111.544	C3H7ClFN	3-chloro-1-fluoropropan-1-amine	13	6	InChI=1S/C3H7ClFN/c4-2-1-3(5)6/h3H,1-2,6H2	InChIKey=DEPZXQHBEJXDPX-UHFFFAOYSA-N	115.79	Pred	-48.44	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-191.837	-190.987	-147.626	-102.958	-57.54	-11.713	34.296	80.36	126.372	172.288	218.052	263.655	309.092	354.34
NC(C(F)CCl)	5560	111.544	C3H7ClFN	3-chloro-2-fluoropropan-1-amine	13	6	InChI=1S/C3H7ClFN/c4-1-3(5)2-6/h3H,1-2,6H2	InChIKey=ZAUJXWZMAWANLQ-UHFFFAOYSA-N	115.79	Pred	-48.44	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-162.266	-161.407	-117.581	-72.435	-26.532	19.793	66.307	112.872	159.398	205.823	252.104	298.228	344.177	389.948
NC(CC(Cl)F)	5561	111.544	C3H7ClFN	3-chloro-3-fluoropropan-1-amine	13	6	InChI=1S/C3H7ClFN/c4-3(5)1-2-6/h3H,1-2,6H2	InChIKey=MWGJTIPGYLMGBY-UHFFFAOYSA-N	102.87	Pred	-52.21	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-175.224	-174.375	-131.156	-86.631	-41.346	4.354	50.247	96.191	142.097	187.907	233.574	279.082	324.42	369.572
C(Cl)(F)NC(C)	5562	111.544	C3H7ClFN	N-(chlorofluoromethyl)ethanamine	13	6	InChI=1S/C3H7ClFN/c1-2-6-3(4)5/h3,6H,2H2,1H3	InChIKey=VZQZPVTWCVQXGG-UHFFFAOYSA-N	83.89	Pred	-73.05	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-191.591	-190.762	-148.222	-104.408	-59.863	-14.923	30.196	75.361	120.47	165.48	210.336	255.036	299.551	343.891
C(Cl)NC(F)(C)	5563	111.544	C3H7ClFN	N-(chloromethyl)-1-fluoroethan-1-amine	13	6	InChI=1S/C3H7ClFN/c1-3(5)6-2-4/h3,6H,2H2,1H3	InChIKey=PWJBERUTMFGCBQ-UHFFFAOYSA-N	97.19	Pred	-69.17	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-198.909	-198.057	-154.587	-109.814	-64.294	-18.369	27.736	73.884	119.984	165.982	211.83	257.508	303.019	348.346
C(Cl)NC(CF)	5564	111.544	C3H7ClFN	N-(chloromethyl)-2-fluoroethan-1-amine	13	6	InChI=1S/C3H7ClFN/c4-3-6-2-1-5/h6H,1-3H2	InChIKey=OAJSCUICYORKAB-UHFFFAOYSA-N	111.58	Pred	-57.47	Pred	N		3	7	0	0	0	1	1	0	0	1	0	0	0	0	0	-167.359	-166.53	-124.011	-80.118	-35.437	9.683	55.008	100.395	145.742	190.995	236.106	281.055	325.833	370.433
ClC1(Cl)CN1	5565	111.953	C2H3Cl2N	2,2-dichloroaziridine	8	5	InChI=1S/C2H3Cl2N/c3-2(4)1-5-2/h5H,1H2	InChIKey=JMUSVIKQIVQSPX-UHFFFAOYSA-N	106.51	Pred	-2.81	Pred	N		2	3	0	0	0	2	0	0	0	1	0	0	0	0	0	143.126	143.564	165.924	188.809	211.974	235.264	258.588	281.903	305.169	328.37	351.49	374.528	397.482	420.348
ClC1C(Cl)N1	5566	111.953	C2H3Cl2N	2,3-dichloroaziridine	8	5	InChI=1S/C2H3Cl2N/c3-1-2(4)5-1/h1-2,5H	InChIKey=CJRZKSZFBIYQNU-UHFFFAOYSA-N	137.25	Pred	-7.91	Pred	N		2	3	0	0	0	2	0	0	0	1	0	0	0	0	0	131.231	131.665	153.78	176.461	199.436	222.543	245.697	268.836	291.935	314.965	337.914	360.78	383.562	406.255
O=PC(C)(F)F	5567	112.016	C2H3F2OP	(1,1-difluoroethyl)(oxo)phosphane	9	6	InChI=1S/C2H3F2OP/c1-2(3,4)6-5/h1H3	InChIKey=WDMIVHDVEVENDP-UHFFFAOYSA-N	64.39	Pred	-83.48	Pred	N		2	3	0	0	0	0	2	0	0	0	1	1	0	0	0	-708.209	-707.794	-686.801	-665.492	-644.199	-623.087	-602.25	-581.759	-561.624	-541.87	-521.419	-497.205	-473.132	-449.617
O=PC(F)CF	5568	112.016	C2H3F2OP	(1,2-difluoroethyl)(oxo)phosphane	9	6	InChI=1S/C2H3F2OP/c3-1-2(4)6-5/h2H,1H2	InChIKey=BTSQYPBYXNWXBA-UHFFFAOYSA-N	74.35	Pred	-89.28	Pred	N		2	3	0	0	0	0	2	0	0	0	1	1	0	0	0	-650.388	-649.988	-629.419	-608.385	-587.263	-566.261	-545.493	-525.038	-504.916	-485.159	-464.698	-440.465	-416.362	-392.815
O=PCC(F)F	5570	112.016	C2H3F2OP	(2,2-difluoroethyl)(oxo)phosphane	9	6	InChI=1S/C2H3F2OP/c3-2(4)1-6-5/h2H,1H2	InChIKey=TYTUACPNTKVJRM-UHFFFAOYSA-N	74.35	Pred	-89.28	Pred	N		2	3	0	0	0	0	2	0	0	0	1	1	0	0	0	-676.243	-675.829	-654.528	-632.752	-610.893	-589.152	-567.652	-546.458	-525.607	-505.124	-483.93	-458.97	-434.14	-409.86
O=P1C(F)(F)C1	5573	112.016	C2H3F2OP	2,2-difluorophosphirane 1-oxide	9	6	InChI=1S/C2H3F2OP/c3-2(4)1-6(2)5/h6H,1H2	InChIKey=YMCFNZRFHAIFQK-UHFFFAOYSA-N	75.88	Pred	-66.84	Pred	N		2	3	0	0	0	0	2	0	0	0	1	1	0	0	0	-522.434	-521.976	-498.526	-474.359	-449.818	-425.074	-400.225	-375.354	-350.481	-325.65	-299.793	-269.866	-239.767	-209.948
O=P1C(F)C1F	5575	112.016	C2H3F2OP	2,3-difluorophosphirane 1-oxide	9	6	InChI=1S/C2H3F2OP/c3-1-2(4)6(1)5/h1-2,6H	InChIKey=PPOKFBQOKMSKTN-UHFFFAOYSA-N	81.78	Pred	-79.19	Pred	N		2	3	0	0	0	0	2	0	0	0	1	1	0	0	0	-471.808	-471.345	-447.667	-423.233	-398.396	-373.34	-348.171	-322.967	-297.758	-272.584	-246.382	-216.103	-185.666	-155.492
O=P(O)(CO)O	5576	112.021	CH5O4P	(hydroxymethyl)phosphonic acid	11	6	InChI=1S/CH5O4P/c2-1-6(3,4)5/h2H,1H2,(H2,3,4,5)	InChIKey=GTTBQSNGUYHPNK-UHFFFAOYSA-N	307.91	Pred	55.04	Pred	Y	(Metcalf and van der Donk 2009)	1	5	0	0	0	0	0	0	0	0	4	1	0	0	0	-963.506	-962.673	-920.48	-877.527	-834.239	-790.842	-747.449	-704.147	-660.98	-617.98	-574.078	-526.225	-478.331	-430.823
O=P(O)(O)OC	5577	112.021	CH5O4P	methyl dihydrogen phosphate	11	6	InChI=1S/CH5O4P/c1-5-6(2,3)4/h1H3,(H2,2,3,4)	InChIKey=CAAULPUQFIIOTL-UHFFFAOYSA-N	266.2	Pred	23.57	Pred	Y	(Schomburg et al. 2002)	1	5	0	0	0	0	0	0	0	0	4	1	0	0	0	-1015.346	-1014.552	-974.3	-933.242	-891.812	-850.243	-808.664	-767.163	-725.79	-684.569	-642.443	-596.364	-550.235	-504.495
O=P(C(F)C)O	5578	112.04	C2H6FO2P	(1-fluoroethyl)phosphinic acid	12	6	InChI=1S/C2H6FO2P/c1-2(3)6(4)5/h2,6H,1H3,(H,4,5)	InChIKey=HEXLVWOPBZDZKE-UHFFFAOYSA-N	173.16	Pred	-38.5	Pred	N		2	6	0	0	0	0	1	0	0	0	2	1	0	0	0	-620.941	-620.166	-580.524	-539.727	-498.31	-456.578	-414.71	-372.817	-330.985	-289.253	-246.58	-199.914	-153.178	-106.8
O=P(CCF)O	5580	112.04	C2H6FO2P	(2-fluoroethyl)phosphinic acid	12	6	InChI=1S/C2H6FO2P/c3-1-2-6(4)5/h6H,1-2H2,(H,4,5)	InChIKey=OKGIDAYTCRVLDG-UHFFFAOYSA-N	185.72	Pred	-27.34	Pred	N		2	6	0	0	0	0	1	0	0	0	2	1	0	0	0	-615.086	-614.336	-575.925	-536.275	-495.952	-455.27	-414.432	-373.556	-332.722	-291.983	-250.293	-204.611	-158.85	-113.455
O=P(O)(C)CF	5582	112.04	C2H6FO2P	(fluoromethyl)(methyl)phosphinic acid	12	6	InChI=1S/C2H6FO2P/c1-6(4,5)2-3/h2H2,1H3,(H,4,5)	InChIKey=MFDVGAQYLCQFSB-UHFFFAOYSA-N	183.81	Pred	-36.08	Pred	N		2	6	0	0	0	0	1	0	0	0	2	1	0	0	0	-633.304	-632.549	-593.821	-554.02	-513.65	-472.995	-432.219	-391.444	-350.723	-310.115	-268.57	-223.033	-177.424	-132.183
O=P(CF)OC	5583	112.04	C2H6FO2P	methyl (fluoromethyl)phosphinate	12	6	InChI=1S/C2H6FO2P/c1-5-6(4)2-3/h6H,2H2,1H3	InChIKey=AVSQJKXOPNIOIJ-UHFFFAOYSA-N	109.64	Pred	-68.84	Pred	N		2	6	0	0	0	0	1	0	0	0	2	1	0	0	0	-573.587	-572.826	-533.867	-493.689	-452.855	-411.67	-370.326	-328.961	-287.636	-246.407	-204.237	-158.07	-111.832	-65.958
CPC(C)(F)F	5585	112.06	C3H7F2P	(1,1-difluoroethyl)(methyl)phosphane	13	6	InChI=1S/C3H7F2P/c1-3(4,5)6-2/h6H,1-2H3	InChIKey=ZMAWAGZFRNNQLV-UHFFFAOYSA-N	16.09	Pred	-117.63	Pred	N		3	7	0	0	0	0	2	0	0	0	0	1	0	0	0	-474.439	-473.721	-436.726	-398.456	-359.459	-320.052	-280.44	-240.752	-201.076	-161.473	-120.893	-76.313	-31.63	12.7
PC(CC)(F)F	5586	112.06	C3H7F2P	(1,1-difluoropropyl)phosphane	13	6	InChI=1S/C3H7F2P/c1-2-3(4,5)6/h2,6H2,1H3	InChIKey=LYGBOYKHRIVYSP-UHFFFAOYSA-N	38.95	Pred	-102.77	Pred	N		3	7	0	0	0	0	2	0	0	0	0	1	0	0	0	-464.177	-463.449	-426.022	-387.239	-347.675	-307.663	-267.42	-227.092	-186.76	-146.489	-105.241	-59.978	-14.624	30.383
CPC(F)CF	5587	112.06	C3H7F2P	(1,2-difluoroethyl)(methyl)phosphane	13	6	InChI=1S/C3H7F2P/c1-6-3(5)2-4/h3,6H,2H2,1H3	InChIKey=ONUDSVMMWSRKDK-UHFFFAOYSA-N	26.72	Pred	-123.24	Pred	N		3	7	0	0	0	0	2	0	0	0	0	1	0	0	0	-416.849	-416.152	-380.082	-342.601	-304.31	-265.549	-226.548	-187.445	-148.34	-109.286	-69.257	-25.208	18.934	62.733
PC(F)C(F)C	5588	112.06	C3H7F2P	(1,2-difluoropropyl)phosphane	13	6	InChI=1S/C3H7F2P/c1-2(4)3(5)6/h2-3H,6H2,1H3	InChIKey=CJQSRASWUHGGDC-UHFFFAOYSA-N	33.52	Pred	-120.57	Pred	N		3	7	0	0	0	0	2	0	0	0	0	1	0	0	0	-439.359	-438.621	-400.533	-361.02	-320.687	-279.876	-238.826	-197.675	-156.514	-115.41	-73.335	-27.237	18.952	64.801
PC(F)CCF	5589	112.06	C3H7F2P	(1,3-difluoropropyl)phosphane	13	6	InChI=1S/C3H7F2P/c4-2-1-3(5)6/h3H,1-2,6H2	InChIKey=SYLUOVSVDQTYLE-UHFFFAOYSA-N	49.27	Pred	-108.47	Pred	N		3	7	0	0	0	0	2	0	0	0	0	1	0	0	0	-421.422	-420.709	-383.895	-345.584	-306.393	-266.69	-226.719	-186.63	-146.522	-106.466	-65.421	-20.355	24.807	69.627
FCPC(F)C	5590	112.06	C3H7F2P	(1-fluoroethyl)(fluoromethyl)phosphane	13	6	InChI=1S/C3H7F2P/c1-3(5)6-2-4/h3,6H,2H2,1H3	InChIKey=SVMZPDUMBXMIRM-UHFFFAOYSA-N	26.72	Pred	-123.24	Pred	N		3	7	0	0	0	0	2	0	0	0	0	1	0	0	0	-428.565	-427.853	-390.988	-352.726	-313.649	-274.109	-234.325	-194.439	-154.545	-114.706	-73.882	-29.049	15.886	60.483
CPCC(F)F	5591	112.06	C3H7F2P	(2,2-difluoroethyl)(methyl)phosphane	13	6	InChI=1S/C3H7F2P/c1-6-2-3(4)5/h3,6H,2H2,1H3	InChIKey=BKQWJMOBCONDHU-UHFFFAOYSA-N	26.72	Pred	-123.24	Pred	N		3	7	0	0	0	0	2	0	0	0	0	1	0	0	0	-448.908	-448.199	-411.662	-373.707	-334.932	-295.689	-256.206	-216.629	-177.039	-137.506	-97	-52.474	-7.851	36.43
PCC(C)(F)F	5592	112.06	C3H7F2P	(2,2-difluoropropyl)phosphane	13	6	InChI=1S/C3H7F2P/c1-3(4,5)2-6/h2,6H2,1H3	InChIKey=UYRKFACUNYANPO-UHFFFAOYSA-N	38.95	Pred	-102.77	Pred	N		3	7	0	0	0	0	2	0	0	0	0	1	0	0	0	-465.509	-464.788	-427.708	-389.241	-349.975	-310.266	-270.326	-230.297	-190.271	-150.315	-109.38	-64.438	-19.401	25.288
PCC(F)CF	5593	112.06	C3H7F2P	(2,3-difluoropropyl)phosphane	13	6	InChI=1S/C3H7F2P/c4-1-3(5)2-6/h3H,1-2,6H2	InChIKey=MRZGGRIKFKTMLD-UHFFFAOYSA-N	49.27	Pred	-108.47	Pred	N		3	7	0	0	0	0	2	0	0	0	0	1	0	0	0	-420.947	-420.261	-384.693	-347.619	-309.667	-271.213	-232.489	-193.652	-154.801	-115.998	-76.211	-32.409	11.49	55.052
FCPCCF	5594	112.06	C3H7F2P	(2-fluoroethyl)(fluoromethyl)phosphane	13	6	InChI=1S/C3H7F2P/c4-1-2-6-3-5/h6H,1-3H2	InChIKey=JTJNZJFDMKLZCU-UHFFFAOYSA-N	42.61	Pred	-111.1	Pred	N		3	7	0	0	0	0	2	0	0	0	0	1	0	0	0	-405.076	-404.369	-367.88	-329.896	-291.039	-251.676	-212.04	-172.288	-132.51	-92.783	-52.066	-7.329	37.513	82.016
PCCC(F)F	5595	112.06	C3H7F2P	(3,3-difluoropropyl)phosphane	13	6	InChI=1S/C3H7F2P/c4-3(5)1-2-6/h3H,1-2,6H2	InChIKey=MZKQVHWMAGCULT-UHFFFAOYSA-N	49.27	Pred	-108.47	Pred	N		3	7	0	0	0	0	2	0	0	0	0	1	0	0	0	-437.641	-436.93	-400.148	-361.846	-322.662	-282.962	-242.991	-202.904	-162.801	-122.745	-81.696	-36.637	8.524	53.347
FC(PCC)F	5596	112.06	C3H7F2P	(difluoromethyl)(ethyl)phosphane	13	6	InChI=1S/C3H7F2P/c1-2-6-3(4)5/h3,6H,2H2,1H3	InChIKey=QVTZKRNJPIBPNY-UHFFFAOYSA-N	26.72	Pred	-123.24	Pred	N		3	7	0	0	0	0	2	0	0	0	0	1	0	0	0	-446.074	-445.365	-409.05	-371.341	-332.817	-293.832	-254.595	-215.261	-175.916	-136.619	-96.346	-52.049	-7.658	36.391
CP(C)C(F)F	5597	112.06	C3H7F2P	(difluoromethyl)dimethylphosphane	13	6	InChI=1S/C3H7F2P/c1-6(2)3(4)5/h3H,1-2H3	InChIKey=SUMRIRQPDHTSAF-UHFFFAOYSA-N	27.78	Pred	-123.61	Pred	N		3	7	0	0	0	0	2	0	0	0	0	1	0	0	0	-456.527	-455.819	-419.444	-381.802	-343.437	-304.658	-265.674	-226.607	-187.548	-148.551	-108.58	-64.594	-20.516	23.22
CP(CF)CF	5598	112.06	C3H7F2P	bis(fluoromethyl)(methyl)phosphane	13	6	InChI=1S/C3H7F2P/c1-6(2-4)3-5/h2-3H2,1H3	InChIKey=QOAXOMNJYFFZKA-UHFFFAOYSA-N	43.66	Pred	-111.48	Pred	N		3	7	0	0	0	0	2	0	0	0	0	1	0	0	0	-407.574	-406.881	-371.075	-333.937	-296.02	-257.658	-219.069	-180.384	-141.69	-103.054	-63.436	-19.799	23.936	67.326
CP(=S)(O)O	5599	112.083	CH5O2PS	methylphosphonothioic O,O-acid	10	5	InChI=1S/CH5O2PS/c1-4(2,3)5/h1H3,(H2,2,3,5)	InChIKey=WXJXBKBJAKPJRN-UHFFFAOYSA-N	243.14	Pred	-54.28	Pred	N		1	5	0	0	0	0	0	0	0	0	2	1	1	0	0	-541.896	-541.365	-513.803	-484.632	-454.658	-424.239	-393.569	-361.685	-324.871	-288.166	-250.52	-208.873	-167.149	-125.767
NP(N)(O)=S	5600	112.087	H5N2OPS	phosphorodiamidothioic O-acid	10	5	InChI=1S/H5N2OPS/c1-4(2,3)5/h(H5,1,2,3,5)	InChIKey=JADWVLYMWVNVAN-UHFFFAOYSA-N	480	Pred	90.27	Pred	N		0	5	0	0	0	0	0	0	0	2	1	1	1	0	0	-271.656	-270.973	-235.91	-199.154	-161.588	-123.599	-85.399	-46.032	-1.791	42.291	87.262	136.18	185.139	233.703
NC(N(F)F)=S	5601	112.098	CH2F2N2S	1,1-difluorothiourea	8	6	InChI=1S/CH2F2N2S/c2-5(3)1(4)6/h(H2,4,6)	InChIKey=WDCBSEJHEYXQFV-UHFFFAOYSA-N	187.54	Pred	12.18	Pred	N		1	2	0	0	0	0	2	0	0	2	0	0	1	0	0	112.602	113.066	136.519	161.078	186.139	211.443	236.864	263.407	294.831	326.109	357.241	388.229	419.075	449.784
FNC(NF)=S	5602	112.098	CH2F2N2S	1,3-difluorothiourea	8	6	InChI=1S/CH2F2N2S/c2-4-1(6)5-3/h(H2,4,5,6)	InChIKey=MOAWPRIJVOYOFD-UHFFFAOYSA-N	189.9	Pred	7.66	Pred	N		1	2	0	0	0	0	2	0	0	2	0	0	1	0	0	174.071	174.545	198.579	223.772	249.504	275.511	301.651	328.918	361.069	393.085	424.948	456.666	488.244	519.696
O=S(=O)(O)CO	5603	112.099	CH4O4S	hydroxymethanesulfonic acid	10	6	InChI=1S/CH4O4S/c2-1-6(3,4)5/h2H,1H2,(H,3,4,5)	InChIKey=DETXZQGDWUJKMO-UHFFFAOYSA-N	281.99	Pred	67.17	Pred	N		1	4	0	0	0	0	0	0	0	0	4	0	1	0	0	-593.743	-592.977	-554.032	-513.857	-473.159	-432.233	-391.232	-349.166	-302.292	-255.638	-209.203	-162.984	-116.979	-71.188
O=S(OC)(O)=O	5604	112.099	CH4O4S	methyl hydrogen sulfate	10	6	InChI=1S/CH4O4S/c1-5-6(2,3)4/h1H3,(H,2,3,4)	InChIKey=JZMJDSHXVKJFKW-UHFFFAOYSA-N	236.05	Pred	42.54	Pred	N		1	4	0	0	0	0	0	0	0	0	4	0	1	0	0	-599.968	-599.225	-561.503	-522.495	-482.923	-443.094	-403.17	-362.164	-316.339	-270.722	-225.322	-180.136	-135.159	-90.387
O=S(=O)(O)NN	5605	112.103	H4N2O3S	hydrazinesulfonic acid	10	6	InChI=1S/H4N2O3S/c1-2-6(3,4)5/h2H,1H2,(H,3,4,5)	InChIKey=ZMJZYXKPJWGDGR-UHFFFAOYSA-N	624.36	Pred	270.69	Pred	N		0	4	0	0	0	0	0	0	0	2	3	0	1	0	0	-288.582	-287.704	-243.245	-197.393	-150.943	-104.236	-57.457	-9.635	42.967	95.317	147.404	199.236	250.814	302.143
F[Si]1(CC1F)F	5606	112.126	C2H3F3Si	1,1,2-trifluorosilirane	9	6	InChI=1S/C2H3F3Si/c3-2-1-6(2,4)5/h2H,1H2	InChIKey=BKCMQWPPSWYBIS-UHFFFAOYSA-N	-42.74	Pred	-93.7	Pred	N		2	3	0	0	0	0	3	0	0	0	0	0	0	0	1	-900.748	-900.351	-880.005	-859.127	-837.967	-816.647	-795.259	-773.858	-752.469	-731.114	-709.807	-688.553	-667.342	-646.194
F[Si](F)(C=C)F	5607	112.126	C2H3F3Si	trifluoro(vinyl)silane	9	6	InChI=1S/C2H3F3Si/c1-2-6(3,4)5/h2H,1H2	InChIKey=WACOZNZTFMHMOG-UHFFFAOYSA-N	-30.4	Pred	-142.2	Pred	N		2	3	0	0	0	0	3	0	0	0	0	0	0	0	1	-1077.379	-1076.997	-1057.683	-1037.943	-1017.966	-997.86	-977.7	-957.528	-937.37	-917.245	-897.169	-877.136	-857.158	-837.228
CSC(F)(F)(C)	5608	112.138	C3H6F2S	(1,1-difluoroethyl)(methyl)sulfane	12	6	InChI=1S/C3H6F2S/c1-3(4,5)6-2/h1-2H3	InChIKey=HEZYCIIMFGZBFJ-UHFFFAOYSA-N	47.64	Pred	-98.72	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	1	0	0	-425.429	-424.877	-396.509	-366.462	-335.517	-304.051	-272.29	-239.29	-201.341	-163.506	-125.813	-88.265	-50.873	-13.634
CSC(F)(CF)	5609	112.138	C3H6F2S	(1,2-difluoroethyl)(methyl)sulfane	12	6	InChI=1S/C3H6F2S/c1-6-3(5)2-4/h3H,2H2,1H3	InChIKey=HTQJIOVZXSBUKK-UHFFFAOYSA-N	57.84	Pred	-104.45	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	1	0	0	-352.221	-351.675	-323.631	-293.782	-262.96	-231.564	-199.843	-166.856	-128.91	-91.059	-53.342	-15.775	21.645	58.915
C(F)SC(F)(C)	5610	112.138	C3H6F2S	(1-fluoroethyl)(fluoromethyl)sulfane	12	6	InChI=1S/C3H6F2S/c1-3(5)6-2-4/h3H,2H2,1H3	InChIKey=AOQXLMKVXAKKDV-UHFFFAOYSA-N	57.84	Pred	-104.45	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	1	0	0	-353.748	-353.192	-324.308	-293.617	-261.945	-229.696	-197.112	-163.267	-124.455	-85.743	-47.163	-8.727	29.56	67.702
CSC(C(F)F)	5611	112.138	C3H6F2S	(2,2-difluoroethyl)(methyl)sulfane	12	6	InChI=1S/C3H6F2S/c1-6-2-3(4)5/h3H,2H2,1H3	InChIKey=JTEIQJJFYNIISQ-UHFFFAOYSA-N	57.84	Pred	-104.45	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	1	0	0	-390.697	-390.142	-361.307	-330.669	-299.066	-266.892	-234.392	-200.638	-161.918	-123.306	-84.83	-46.494	-8.307	29.721
C(F)SC(CF)	5612	112.138	C3H6F2S	(2-fluoroethyl)(fluoromethyl)sulfane	12	6	InChI=1S/C3H6F2S/c4-1-2-6-3-5/h1-3H2	InChIKey=BUZAHPSMMBLAED-UHFFFAOYSA-N	73.09	Pred	-92.5	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	1	0	0	-334.964	-334.416	-306.196	-276.098	-244.97	-213.243	-181.16	-147.793	-109.46	-71.218	-33.098	4.879	42.714	80.393
C(F)(F)SC(C)	5613	112.138	C3H6F2S	(difluoromethyl)(ethyl)sulfane	12	6	InChI=1S/C3H6F2S/c1-2-6-3(4)5/h3H,2H2,1H3	InChIKey=JQQAYWSREAMVNR-UHFFFAOYSA-N	57.84	Pred	-104.45	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	1	0	0	-377.111	-376.569	-348.552	-318.726	-287.92	-256.54	-224.825	-191.839	-153.893	-116.035	-78.314	-40.735	-3.299	33.985
SC(F)(F)(CC)	5614	112.138	C3H6F2S	1,1-difluoropropane-1-thiol	12	6	InChI=1S/C3H6F2S/c1-2-3(4,5)6/h6H,2H2,1H3	InChIKey=BKHBYUOWLDMJBL-UHFFFAOYSA-N	63.02	Pred	-93.2	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	1	0	0	-428.9	-428.33	-398.878	-367.687	-335.561	-302.897	-269.913	-235.678	-196.488	-157.409	-118.466	-79.663	-41.018	-2.525
SC(C)(C(F)F)	5615	112.138	C3H6F2S	1,1-difluoropropane-2-thiol	12	6	InChI=1S/C3H6F2S/c1-2(6)3(4)5/h2-3,6H,1H3	InChIKey=ZEVJEHMNGXIGQR-UHFFFAOYSA-N	57.77	Pred	-110.94	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	1	0	0	-404.745	-404.166	-374.462	-342.974	-310.522	-277.502	-244.155	-209.554	-169.986	-130.525	-91.195	-52.014	-12.98	25.901
SC(F)(C(F)C)	5616	112.138	C3H6F2S	1,2-difluoropropane-1-thiol	12	6	InChI=1S/C3H6F2S/c1-2(4)3(5)6/h2-3,6H,1H3	InChIKey=HZVMCNIANLVBDF-UHFFFAOYSA-N	57.77	Pred	-110.94	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	1	0	0	-376.811	-376.235	-346.718	-315.407	-283.134	-250.298	-217.136	-182.714	-143.336	-104.062	-64.921	-25.925	12.919	51.605
SC(F)(C)(CF)	5617	112.138	C3H6F2S	1,2-difluoropropane-2-thiol	12	6	InChI=1S/C3H6F2S/c1-3(5,6)2-4/h6H,2H2,1H3	InChIKey=JDOQUCDYVHCBOV-UHFFFAOYSA-N	63.02	Pred	-93.2	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	1	0	0	-385.72	-385.151	-355.74	-324.603	-292.535	-259.922	-226.999	-192.832	-153.71	-114.702	-75.83	-37.103	1.468	39.878
SC(F)(CCF)	5618	112.138	C3H6F2S	1,3-difluoropropane-1-thiol	12	6	InChI=1S/C3H6F2S/c4-2-1-3(5)6/h3,6H,1-2H2	InChIKey=MHSAHVXOGNCFDN-UHFFFAOYSA-N	73.01	Pred	-98.99	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	1	0	0	-367.55	-366.986	-337.961	-307.069	-275.157	-242.644	-209.782	-175.645	-136.54	-97.526	-58.642	-19.901	18.698	57.137
SC(CF)(CF)	5619	112.138	C3H6F2S	1,3-difluoropropane-2-thiol	12	6	InChI=1S/C3H6F2S/c4-1-3(6)2-5/h3,6H,1-2H2	InChIKey=KMKIDADZWCVAJY-UHFFFAOYSA-N	73.01	Pred	-98.99	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	1	0	0	-356.367	-355.797	-326.447	-295.219	-262.972	-230.115	-196.912	-162.426	-122.973	-83.608	-44.373	-5.278	33.668	72.461
SC(C(F)(F)C)	5620	112.138	C3H6F2S	2,2-difluoropropane-1-thiol	12	6	InChI=1S/C3H6F2S/c1-3(4,5)2-6/h6H,2H2,1H3	InChIKey=YABGGQNTQOYTLM-UHFFFAOYSA-N	63.02	Pred	-93.2	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	1	0	0	-430.042	-429.457	-399.407	-367.614	-334.901	-301.647	-268.093	-233.291	-193.547	-153.907	-114.414	-75.068	-35.875	3.157
SC(C(F)CF)	5621	112.138	C3H6F2S	2,3-difluoropropane-1-thiol	12	6	InChI=1S/C3H6F2S/c4-1-3(5)2-6/h3,6H,1-2H2	InChIKey=SYSVPOKBBAUFOR-UHFFFAOYSA-N	73.01	Pred	-98.99	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	1	0	0	-365.134	-364.587	-336.366	-306.279	-275.182	-243.493	-211.457	-178.148	-139.873	-101.699	-63.649	-25.743	12.019	49.62
SC(CC(F)F)	5622	112.138	C3H6F2S	3,3-difluoropropane-1-thiol	12	6	InChI=1S/C3H6F2S/c4-3(5)1-2-6/h3,6H,1-2H2	InChIKey=UGUNOLQZVPBIBJ-UHFFFAOYSA-N	73.01	Pred	-98.99	Pred	N		3	6	0	0	0	0	2	0	0	0	0	0	1	0	0	-399.959	-399.37	-368.896	-336.552	-303.194	-269.238	-234.938	-199.364	-158.823	-118.377	-78.059	-37.884	2.141	42.01
F[Si](C)(OC)F	5623	112.151	C2H6F2OSi	difluoro(methoxy)(methyl)silane	12	6	InChI=1S/C2H6F2OSi/c1-5-6(2,3)4/h1-2H3	InChIKey=QTQFBMUWVWVFAY-UHFFFAOYSA-N	-1.9	Pred	-122.18	Pred	N		2	6	0	0	0	0	2	0	0	0	1	0	0	0	1	-1012.233	-1011.491	-973.581	-934.698	-895.278	-855.592	-815.801	-776.013	-736.285	-696.665	-657.173	-617.822	-578.624	-539.572
F[Si](CC)(O)F	5624	112.151	C2H6F2OSi	ethyldifluorosilanol	12	6	InChI=1S/C2H6F2OSi/c1-2-6(3,4)5/h5H,2H2,1H3	InChIKey=BJBMVEBGZQHYRV-UHFFFAOYSA-N	72.37	Pred	-81.2	Pred	N		2	6	0	0	0	0	2	0	0	0	1	0	0	0	1	-1059.987	-1059.265	-1022.706	-985.28	-947.402	-909.299	-871.122	-832.964	-794.879	-756.908	-719.075	-681.382	-643.838	-606.443
F[Si](CF)(O)C	5625	112.151	C2H6F2OSi	fluoro(fluoromethyl)(methyl)silanol	12	6	InChI=1S/C2H6F2OSi/c1-6(4,5)2-3/h5H,2H2,1H3	InChIKey=HYDKIXZQJANOMG-UHFFFAOYSA-N	72.37	Pred	-81.2	Pred	N		2	6	0	0	0	0	2	0	0	0	1	0	0	0	1	-884.086	-883.379	-847.444	-810.737	-773.623	-736.332	-698.996	-661.704	-624.501	-587.419	-550.492	-513.714	-477.088	-440.616
O=S(=S)(O)C	5626	112.161	CH4O2S2	methanesulfonothioic O-acid	9	5	InChI=1S/CH4O2S2/c1-5(2,3)4/h1H3,(H,2,3,4)	InChIKey=FHBSGPWHCCIQPG-UHFFFAOYSA-N	202.93	Pred	-3.24	Pred	N		1	4	0	0	0	0	0	0	0	0	2	0	2	0	0	-272.159	-271.722	-249.156	-224.548	-198.956	-172.811	-146.333	-117.483	-78.764	-40.206	-1.83	36.375	74.414	112.28
C(=C=C=S)=C=S	5627	112.164	C4S2	buta-1,2,3-triene-1,4-dithione	6	6	InChI=1S/C4S2/c5-3-1-2-4-6	InChIKey=GTENBEPVRLKZBR-UHFFFAOYSA-N	16.63	Pred	-109.44	Pred	N		4	0	0	0	0	0	0	0	0	0	0	0	2	0	0	477.325	476.911	456.36	437.102	418.486	400.34	382.573	367.289	362.05	356.829	351.63	346.459	341.319	336.222
CSSC(F)	5628	112.18	C2H5FS2	1-(fluoromethyl)-2-methyldisulfane	10	5	InChI=1S/C2H5FS2/c1-4-5-2-3/h2H2,1H3	InChIKey=XZROFZQMUJTJEH-UHFFFAOYSA-N	115.91	Pred	-68.72	Pred	N		2	5	0	0	0	0	1	0	0	0	0	0	2	0	0	-177.441	-177.155	-161.919	-144.372	-125.626	-106.151	-86.218	-63.816	-31.463	0.789	32.902	64.884	96.726	128.429
PC(Cl)=CF	5629	112.468	C2H3ClFP	(1-chloro-2-fluorovinyl)phosphane	8	5	InChI=1S/C2H3ClFP/c3-2(5)1-4/h1H,5H2	InChIKey=HFMVGYLMPSLGGI-UHFFFAOYSA-N	75.67	Pred	-93.75	Pred	N		2	3	0	0	0	1	1	0	0	0	0	1	0	0	0	-113.729	-113.467	-99.775	-85.467	-70.808	-55.931	-40.937	-25.88	-10.804	4.268	20.394	40.625	61.048	81.228
PC(F)=CCl	5630	112.468	C2H3ClFP	(2-chloro-1-fluorovinyl)phosphane	8	5	InChI=1S/C2H3ClFP/c3-1-2(4)5/h1H,5H2	InChIKey=FJOCGLPQFIAQIL-UHFFFAOYSA-N	75.67	Pred	-93.75	Pred	N		2	3	0	0	0	1	1	0	0	0	0	1	0	0	0	-153.404	-153.148	-139.718	-125.682	-111.287	-96.692	-81.973	-67.198	-52.4	-37.602	-21.754	-1.803	18.342	38.249
PC=C(Cl)F	5631	112.468	C2H3ClFP	(2-chloro-2-fluorovinyl)phosphane	8	5	InChI=1S/C2H3ClFP/c3-2(4)1-5/h1H,5H2	InChIKey=LPGNYKMMYIPINH-UHFFFAOYSA-N	75.67	Pred	-93.75	Pred	N		2	3	0	0	0	1	1	0	0	0	0	1	0	0	0	-148.332	-148.055	-133.691	-118.7	-103.352	-87.791	-72.103	-56.357	-40.587	-24.814	-7.994	12.939	34.058	54.938
ClC1(F)CP1	5632	112.468	C2H3ClFP	2-chloro-2-fluorophosphirane	8	5	InChI=1S/C2H3ClFP/c3-2(4)1-5-2/h5H,1H2	InChIKey=KYEUBUYIUMIDMY-UHFFFAOYSA-N	43.69	Pred	-79.07	Pred	N		2	3	0	0	0	1	1	0	0	0	0	1	0	0	0	-54.212	-53.907	-38.01	-21.462	-4.556	12.549	29.77	47.046	64.34	81.624	99.958	122.403	145.032	167.423
ClC1C(F)P1	5633	112.468	C2H3ClFP	2-chloro-3-fluorophosphirane	8	5	InChI=1S/C2H3ClFP/c3-1-2(4)5-1/h1-2,5H	InChIKey=SCMWMTAELJAZHS-UHFFFAOYSA-N	63.79	Pred	-87.27	Pred	N		2	3	0	0	0	1	1	0	0	0	0	1	0	0	0	-31.62	-31.315	-15.484	1.036	17.944	35.072	52.326	69.64	86.977	104.311	122.701	145.195	167.886	190.331
OC(=O)C(Cl)(F)	5634	112.484	C2H2ClFO2	2-chloro-2-fluoroacetic acid	8	6	InChI=1S/C2H2ClFO2/c3-1(4)2(5)6/h1H,(H,5,6)	InChIKey=JBIKZDFUXGHTHD-UHFFFAOYSA-N	162	Exp	-2.84	Pred	N		2	2	0	0	0	1	1	0	0	0	2	0	0	0	0	-538.987	-538.548	-516.358	-493.926	-471.402	-448.858	-426.351	-403.906	-381.537	-359.257	-337.073	-314.979	-292.98	-271.069
ClCPOC	5638	112.493	C2H6ClOP	(chloromethyl)(methoxy)phosphane	11	5	InChI=1S/C2H6ClOP/c1-4-5-2-3/h5H,2H2,1H3	InChIKey=DRYKZAMXDMOSMS-UHFFFAOYSA-N	105.54	Pred	-72.87	Pred	N		2	6	0	0	0	1	0	0	0	0	1	1	0	0	0	-161.58	-160.977	-129.869	-97.631	-64.779	-31.594	1.747	35.131	68.49	101.778	136.036	174.314	212.689	250.734
O=P(C)CCl	5639	112.493	C2H6ClOP	(chloromethyl)(methyl)phosphine oxide	11	5	InChI=1S/C2H6ClOP/c1-5(4)2-3/h5H,2H2,1H3	InChIKey=ITGQBFSVHUKNGC-UHFFFAOYSA-N	145.05	Pred	-54.95	Pred	N		2	6	0	0	0	1	0	0	0	0	1	1	0	0	0	-236.091	-235.466	-203.249	-169.851	-135.806	-101.405	-66.822	-32.187	2.435	36.995	72.536	112.097	151.771	191.108
C(C1F)(C1(Cl)F)	5640	112.504	C3H3ClF2	1-chloro-1,2-difluorocyclopropane	9	6	InChI=1S/C3H3ClF2/c4-3(6)1-2(3)5/h2H,1H2	InChIKey=FUUWRHUTCRXJPN-UHFFFAOYSA-N	23.24	Pred	-90.49	Pred	N		3	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-268.849	-268.427	-247.062	-225.145	-202.915	-180.513	-158.03	-135.522	-113.026	-90.566	-68.163	-45.819	-23.532	-1.318
C(C(F)=C(Cl)F)	5641	112.504	C3H3ClF2	1-chloro-1,2-difluoroprop-1-ene	9	6	InChI=1S/C3H3ClF2/c1-2(5)3(4)6/h1H3	InChIKey=IKHWCJFUHPAVDV-UHFFFAOYSA-N	31.78	Pred	-123.3	Pred	N		3	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-334.193	-333.813	-314.3	-294.344	-274.106	-253.709	-233.235	-212.734	-192.235	-171.771	-151.354	-130.989	-110.696	-90.456
C(F)(C=C(Cl)F)	5642	112.504	C3H3ClF2	1-chloro-1,3-difluoroprop-1-ene	9	6	InChI=1S/C3H3ClF2/c4-3(6)1-2-5/h1H,2H2	InChIKey=WHBAONZNUYNUFS-UHFFFAOYSA-N	38.97	Pred	-114.22	Pred	N		3	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-310.81	-310.418	-290.511	-270.055	-249.268	-228.281	-207.192	-186.06	-164.922	-143.805	-122.736	-101.721	-80.755	-59.854
C(Cl)(C1F)(C1F)	5643	112.504	C3H3ClF2	1-chloro-2,3-difluorocyclopropane	9	6	InChI=1S/C3H3ClF2/c4-1-2(5)3(1)6/h1-3H	InChIKey=SZOILKKTPFZLTR-UHFFFAOYSA-N	43.89	Pred	-98.53	Pred	N		3	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-250.355	-249.942	-228.721	-206.907	-184.752	-162.405	-139.966	-117.495	-95.028	-72.592	-50.213	-27.889	-5.627	16.57
C(F)(C(F)=CCl)	5644	112.504	C3H3ClF2	1-chloro-2,3-difluoroprop-1-ene	9	6	InChI=1S/C3H3ClF2/c4-1-3(6)2-5/h1H,2H2	InChIKey=INBOOORXHXIKSR-UHFFFAOYSA-N	38.97	Pred	-114.22	Pred	N		3	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-302.525	-302.128	-281.99	-261.303	-240.288	-219.08	-197.77	-176.421	-155.072	-133.745	-112.464	-91.235	-70.072	-48.961
C(F)(F)(C=CCl)	5645	112.504	C3H3ClF2	1-chloro-3,3-difluoroprop-1-ene	9	6	InChI=1S/C3H3ClF2/c4-2-1-3(5)6/h1-3H	InChIKey=ILJQUKRTBVYTFL-UHFFFAOYSA-N	30.27	Pred	-117.28	Pred	N		3	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-329.566	-329.181	-309.487	-289.249	-268.68	-247.921	-227.066	-206.167	-185.268	-164.401	-143.573	-122.802	-102.094	-81.446
C(C1Cl)(C1(F)F)	5646	112.504	C3H3ClF2	2-chloro-1,1-difluorocyclopropane	9	6	InChI=1S/C3H3ClF2/c4-2-1-3(2,5)6/h2H,1H2	InChIKey=REZKQUKIBQAICX-UHFFFAOYSA-N	37.67	Pred	-86.28	Pred	N		3	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-288.998	-288.581	-267.265	-245.393	-223.216	-200.866	-178.434	-155.978	-133.535	-111.126	-88.77	-66.476	-44.25	-22.081
C(C(Cl)=C(F)F)	5647	112.504	C3H3ClF2	2-chloro-1,1-difluoroprop-1-ene	9	6	InChI=1S/C3H3ClF2/c1-2(4)3(5)6/h1H3	InChIKey=SBICOSJPCBAFED-UHFFFAOYSA-N	31.78	Pred	-123.3	Pred	N		3	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-349.902	-349.52	-330.091	-310.219	-290.082	-269.783	-249.406	-229.003	-208.602	-188.235	-167.91	-147.649	-127.445	-107.305
C(F)(C(Cl)=CF)	5648	112.504	C3H3ClF2	2-chloro-1,3-difluoroprop-1-ene	9	6	InChI=1S/C3H3ClF2/c4-3(1-5)2-6/h1H,2H2	InChIKey=ZISJGBXFFJMBEA-UHFFFAOYSA-N	38.97	Pred	-114.22	Pred	N		3	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-300.637	-300.238	-279.969	-259.155	-238.007	-216.665	-195.219	-173.729	-152.239	-130.769	-109.339	-87.969	-66.66	-45.406
C(F)(F)(C(Cl)=C)	5649	112.504	C3H3ClF2	2-chloro-3,3-difluoroprop-1-ene	9	6	InChI=1S/C3H3ClF2/c1-2(4)3(5)6/h3H,1H2	InChIKey=IAHIYIXAPBXQBL-UHFFFAOYSA-N	12.69	Pred	-127.73	Pred	N		3	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-334.295	-333.896	-313.769	-293.143	-272.217	-251.123	-229.941	-208.736	-187.541	-166.373	-145.262	-124.204	-103.207	-82.278
C(Cl)(C=C(F)F)	5650	112.504	C3H3ClF2	3-chloro-1,1-difluoroprop-1-ene	9	6	InChI=1S/C3H3ClF2/c4-2-1-3(5)6/h1H,2H2	InChIKey=DHOJPULKJOMHDQ-UHFFFAOYSA-N	69.25	Pred	-105.38	Pred	N		3	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-348.364	-347.978	-328.394	-308.285	-287.855	-267.236	-246.521	-225.771	-205.014	-184.282	-163.598	-142.965	-122.39	-101.875
C(Cl)(C(F)=CF)	5651	112.504	C3H3ClF2	3-chloro-1,2-difluoroprop-1-ene	9	6	InChI=1S/C3H3ClF2/c4-1-3(6)2-5/h2H,1H2	InChIKey=DPCCJAXLIOFIFF-UHFFFAOYSA-N	69.25	Pred	-105.38	Pred	N		3	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-310.372	-309.978	-289.992	-269.472	-248.633	-227.603	-206.478	-185.316	-164.152	-143.016	-121.933	-100.9	-79.922	-59.006
C(Cl)(F)(C=CF)	5652	112.504	C3H3ClF2	3-chloro-1,3-difluoroprop-1-ene	9	6	InChI=1S/C3H3ClF2/c4-3(6)1-2-5/h1-3H	InChIKey=ARNCZNGVHUUPIX-UHFFFAOYSA-N	46.88	Pred	-112.43	Pred	N		3	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-323.27	-322.882	-302.995	-282.57	-261.819	-240.875	-219.834	-198.754	-177.676	-156.622	-135.619	-114.663	-93.763	-72.934
C(Cl)(F)(C(F)=C)	5653	112.504	C3H3ClF2	3-chloro-2,3-difluoroprop-1-ene	9	6	InChI=1S/C3H3ClF2/c1-2(5)3(4)6/h3H,1H2	InChIKey=UWZSCAKKXYDSJZ-UHFFFAOYSA-N	29.67	Pred	-122.77	Pred	N		3	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-324.05	-323.661	-303.757	-283.362	-262.684	-241.838	-220.913	-199.961	-179.017	-158.106	-137.247	-116.452	-95.715	-75.04
C(Cl)(F)(F)(C=C)	5654	112.504	C3H3ClF2	3-chloro-3,3-difluoroprop-1-ene	9	6	InChI=1S/C3H3ClF2/c1-2-3(4,5)6/h2H,1H2	InChIKey=AQBMNBSTXOCKKZ-UHFFFAOYSA-N	11.75	Pred	-112.32	Pred	N		3	3	0	0	0	1	2	0	0	0	0	0	0	0	0	-366.825	-366.427	-346.352	-325.833	-305.053	-284.13	-263.132	-242.117	-221.115	-200.148	-179.236	-158.384	-137.592	-116.866
C(Cl)(F)OC(C)	5655	112.528	C3H6ClFO	(chlorofluoromethoxy)ethane	12	6	InChI=1S/C3H6ClFO/c1-2-6-3(4)5/h3H,2H2,1H3	InChIKey=BTABWYVGNRXDRB-UHFFFAOYSA-N	63.12	Pred	-94.33	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-381.654	-380.95	-344.973	-307.944	-270.328	-232.389	-194.317	-156.217	-118.17	-80.22	-42.395	-4.71	32.817	70.186
C(Cl)OC(F)(C)	5656	112.528	C3H6ClFO	1-(chloromethoxy)-1-fluoroethane	12	6	InChI=1S/C3H6ClFO/c1-3(5)6-2-4/h3H,2H2,1H3	InChIKey=FGKYOCSGZUBHKX-UHFFFAOYSA-N	76.84	Pred	-90.32	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-394.071	-393.327	-355.486	-316.582	-277.074	-237.252	-197.29	-157.3	-117.364	-77.525	-37.817	1.749	41.157	80.415
C(Cl)OC(CF)	5657	112.528	C3H6ClFO	1-(chloromethoxy)-2-fluoroethane	12	6	InChI=1S/C3H6ClFO/c4-3-6-2-1-5/h1-3H2	InChIKey=BBSUPBKSOHRTES-UHFFFAOYSA-N	91.67	Pred	-78.49	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-318.026	-317.316	-281.169	-243.888	-205.951	-167.662	-129.214	-90.719	-52.261	-13.896	24.355	62.459	100.42	138.225
C(F)OC(Cl)(C)	5658	112.528	C3H6ClFO	1-chloro-1-(fluoromethoxy)ethane	12	6	InChI=1S/C3H6ClFO/c1-3(4)6-2-5/h3H,2H2,1H3	InChIKey=FCIKGXGFFCUKJY-UHFFFAOYSA-N	63.12	Pred	-94.33	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-389.954	-389.208	-351.235	-312.196	-272.554	-232.592	-192.485	-152.358	-112.273	-72.286	-32.434	7.278	46.84	86.244
COC(Cl)(F)(C)	5659	112.528	C3H6ClFO	1-chloro-1-fluoro-1-methoxyethane	12	6	InChI=1S/C3H6ClFO/c1-3(4,5)6-2/h1-2H3	InChIKey=YUXMOFOUHVCRLG-UHFFFAOYSA-N	38.85	Pred	-92.7	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-420.387	-419.643	-381.569	-342.564	-303.032	-263.229	-223.313	-183.403	-143.551	-103.804	-64.197	-24.739	14.566	53.71
COC(C(Cl)F)	5660	112.528	C3H6ClFO	1-chloro-1-fluoro-2-methoxyethane	12	6	InChI=1S/C3H6ClFO/c1-6-2-3(4)5/h3H,2H2,1H3	InChIKey=OWZCVMICKTVMKN-UHFFFAOYSA-N	63.12	Pred	-94.33	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-349.642	-348.948	-313.554	-277.096	-240.026	-202.625	-165.078	-127.504	-89.977	-52.538	-15.231	21.939	58.953	95.814
OC(Cl)(F)(CC)	5661	112.528	C3H6ClFO	1-chloro-1-fluoropropan-1-ol	12	6	InChI=1S/C3H6ClFO/c1-2-3(4,5)6/h6H,2H2,1H3	InChIKey=WILKXRUKQRGBPZ-UHFFFAOYSA-N	87.44	Pred	-59.22	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-458.224	-457.48	-419.58	-380.749	-341.395	-301.775	-262.043	-222.311	-182.642	-143.083	-103.656	-64.377	-25.254	13.703
OC(C)(C(Cl)F)	5662	112.528	C3H6ClFO	1-chloro-1-fluoropropan-2-ol	12	6	InChI=1S/C3H6ClFO/c1-2(6)3(4)5/h2-3,6H,1H3	InChIKey=FAVUBRDADNUXAN-UHFFFAOYSA-N	106.85	Pred	-69.76	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-399.151	-398.44	-362.155	-324.924	-287.16	-249.123	-210.976	-172.815	-134.725	-96.733	-58.881	-21.171	16.384	53.774
C(F)OC(CCl)	5663	112.528	C3H6ClFO	1-chloro-2-(fluoromethoxy)ethane	12	6	InChI=1S/C3H6ClFO/c4-1-2-6-3-5/h1-3H2	InChIKey=ZSSZMXTYPOVUPO-UHFFFAOYSA-N	91.67	Pred	-78.49	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-357.151	-356.439	-320.016	-282.444	-244.208	-205.614	-166.855	-128.049	-89.28	-50.604	-12.045	26.373	64.649	102.763
COC(Cl)(CF)	5664	112.528	C3H6ClFO	1-chloro-2-fluoro-1-methoxyethane	12	6	InChI=1S/C3H6ClFO/c1-6-3(4)2-5/h3H,2H2,1H3	InChIKey=SHWMUMLOGGTHEE-UHFFFAOYSA-N	63.12	Pred	-94.33	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-349.51	-348.78	-311.507	-273.18	-234.254	-194.997	-155.604	-116.18	-76.807	-37.525	1.628	40.633	79.494	118.192
OC(Cl)(C(F)C)	5665	112.528	C3H6ClFO	1-chloro-2-fluoropropan-1-ol	12	6	InChI=1S/C3H6ClFO/c1-2(5)3(4)6/h2-3,6H,1H3	InChIKey=WLGPUNFAGHAGJQ-UHFFFAOYSA-N	106.85	Pred	-69.76	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-402.238	-401.491	-363.329	-324.191	-284.506	-244.534	-204.446	-164.345	-124.311	-84.372	-44.573	-4.918	34.58	73.923
OC(F)(C)(CCl)	5666	112.528	C3H6ClFO	1-chloro-2-fluoropropan-2-ol	12	6	InChI=1S/C3H6ClFO/c1-3(5,6)2-4/h6H,2H2,1H3	InChIKey=XDTYMAACVJDKEO-UHFFFAOYSA-N	113.6	Pred	-51.59	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-442.844	-442.11	-404.724	-366.41	-327.593	-288.521	-249.352	-210.19	-171.093	-132.112	-93.268	-54.581	-16.05	22.318
OC(Cl)(CCF)	5667	112.528	C3H6ClFO	1-chloro-3-fluoropropan-1-ol	12	6	InChI=1S/C3H6ClFO/c4-3(6)1-2-5/h3,6H,1-2H2	InChIKey=KDJKVRNWEMLYRS-UHFFFAOYSA-N	121.02	Pred	-58.13	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-394.667	-393.938	-356.778	-318.563	-279.75	-240.618	-201.343	-162.044	-122.79	-83.635	-44.604	-5.719	33.015	71.596
OC(CCl)(CF)	5668	112.528	C3H6ClFO	1-chloro-3-fluoropropan-2-ol	12	6	InChI=1S/C3H6ClFO/c4-1-3(6)2-5/h3,6H,1-2H2	InChIKey=ZNKJYZHZWALQNX-UHFFFAOYSA-N	133.56	Pred	-54.47	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-375.199	-374.47	-337.227	-298.942	-260.065	-220.876	-181.547	-142.194	-102.899	-63.694	-24.618	14.314	53.095	91.715
COC(F)(CCl)	5669	112.528	C3H6ClFO	2-chloro-1-fluoro-1-methoxyethane	12	6	InChI=1S/C3H6ClFO/c1-6-3(5)2-4/h3H,2H2,1H3	InChIKey=LKEDVTRZDMEQKI-UHFFFAOYSA-N	76.84	Pred	-90.32	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-370.955	-370.231	-333.188	-295.078	-256.357	-217.314	-178.124	-138.909	-99.739	-60.669	-21.723	17.078	55.726	94.216
OC(F)(C(Cl)C)	5670	112.528	C3H6ClFO	2-chloro-1-fluoropropan-1-ol	12	6	InChI=1S/C3H6ClFO/c1-2(4)3(5)6/h2-3,6H,1H3	InChIKey=URHOZPGJLBEKBI-UHFFFAOYSA-N	106.85	Pred	-69.76	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-421.781	-421.038	-383.23	-344.445	-305.115	-265.492	-225.755	-186.01	-146.319	-106.736	-67.288	-27.985	11.162	50.154
OC(Cl)(C)(CF)	5671	112.528	C3H6ClFO	2-chloro-1-fluoropropan-2-ol	12	6	InChI=1S/C3H6ClFO/c1-3(4,6)2-5/h6H,2H2,1H3	InChIKey=CJGWTOCGYWDMTC-UHFFFAOYSA-N	87.44	Pred	-59.22	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-411.622	-410.878	-373.096	-334.402	-295.197	-255.728	-216.162	-176.595	-137.093	-97.703	-58.455	-19.357	19.586	58.376
OC(C(Cl)(F)C)	5672	112.528	C3H6ClFO	2-chloro-2-fluoropropan-1-ol	12	6	InChI=1S/C3H6ClFO/c1-3(4,5)2-6/h6H,2H2,1H3	InChIKey=GNFKVCWFCVTUPP-UHFFFAOYSA-N	106.51	Pred	-53.66	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-421.928	-421.183	-383.095	-344.087	-304.57	-264.788	-224.909	-185.028	-145.21	-105.501	-65.933	-26.515	12.756	51.854
OC(C(Cl)CF)	5673	112.528	C3H6ClFO	2-chloro-3-fluoropropan-1-ol	12	6	InChI=1S/C3H6ClFO/c4-3(1-5)2-6/h3,6H,1-2H2	InChIKey=LTCGVFYSBYYWLO-UHFFFAOYSA-N	128.48	Pred	-55.95	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-377.48	-376.75	-339.462	-301.121	-262.177	-222.91	-183.501	-144.062	-104.673	-65.372	-26.202	12.828	51.709	90.432
OC(F)(CCCl)	5674	112.528	C3H6ClFO	3-chloro-1-fluoropropan-1-ol	12	6	InChI=1S/C3H6ClFO/c4-2-1-3(5)6/h3,6H,1-2H2	InChIKey=NVDCMJREDAYLMP-UHFFFAOYSA-N	133.56	Pred	-54.47	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-414.187	-413.463	-376.339	-338.161	-299.389	-260.296	-221.069	-181.817	-142.611	-103.505	-64.521	-25.688	12.999	51.527
OC(C(F)CCl)	5675	112.528	C3H6ClFO	3-chloro-2-fluoropropan-1-ol	12	6	InChI=1S/C3H6ClFO/c4-1-3(5)2-6/h3,6H,1-2H2	InChIKey=DBYUKQUPBGKQQH-UHFFFAOYSA-N	140.86	Pred	-52.34	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-385.094	-384.378	-347.892	-310.353	-272.212	-233.751	-195.148	-156.517	-117.94	-79.457	-41.103	-2.885	35.177	73.088
OC(CC(Cl)F)	5676	112.528	C3H6ClFO	3-chloro-3-fluoropropan-1-ol	12	6	InChI=1S/C3H6ClFO/c4-3(5)1-2-6/h3,6H,1-2H2	InChIKey=MZZKLLLPLKAZLE-UHFFFAOYSA-N	128.48	Pred	-55.95	Pred	N		3	6	0	0	0	1	1	0	0	0	1	0	0	0	0	-397.653	-396.93	-360.012	-322.051	-283.498	-244.628	-205.628	-166.598	-127.616	-88.734	-49.976	-11.366	27.1	65.401
NNC(Cl)(F)(C)	5677	112.532	C2H6ClFN2	(1-chloro-1-fluoroethyl)hydrazine	12	6	InChI=1S/C2H6ClFN2/c1-2(3,4)6-5/h6H,5H2,1H3	InChIKey=QPBWQGYTFUZRHI-UHFFFAOYSA-N	101.17	Pred	-23.3	Pred	N		2	6	0	0	0	1	1	0	0	2	0	0	0	0	0	-118.48	-117.56	-70.827	-23.038	25.327	73.97	122.706	171.41	220.019	268.487	316.768	364.863	412.765	460.465
NNC(Cl)(CF)	5678	112.532	C2H6ClFN2	(1-chloro-2-fluoroethyl)hydrazine	12	6	InChI=1S/C2H6ClFN2/c3-2(1-4)6-5/h2,6H,1,5H2	InChIKey=CAVFDYWBSLKUGG-UHFFFAOYSA-N	123.32	Pred	-25.54	Pred	N		2	6	0	0	0	1	1	0	0	2	0	0	0	0	0	-74.567	-73.652	-26.96	20.926	69.471	118.363	167.384	216.416	265.364	314.185	362.839	411.308	459.586	507.672
NNC(F)(CCl)	5679	112.532	C2H6ClFN2	(2-chloro-1-fluoroethyl)hydrazine	12	6	InChI=1S/C2H6ClFN2/c3-1-2(4)6-5/h2,6H,1,5H2	InChIKey=VRZNJXFRZVBEMP-UHFFFAOYSA-N	135.81	Pred	-21.89	Pred	N		2	6	0	0	0	1	1	0	0	2	0	0	0	0	0	-78.378	-77.459	-30.721	17.226	65.846	114.803	163.903	212.998	262.015	310.904	359.621	408.16	456.506	504.663
NNC(C(Cl)F)	5680	112.532	C2H6ClFN2	(2-chloro-2-fluoroethyl)hydrazine	12	6	InChI=1S/C2H6ClFN2/c3-2(4)1-6-5/h2,6H,1,5H2	InChIKey=IGGGCALLPSZPSG-UHFFFAOYSA-N	123.32	Pred	-25.54	Pred	N		2	6	0	0	0	1	1	0	0	2	0	0	0	0	0	-85.772	-84.86	-38.427	9.211	57.528	106.193	154.999	203.81	252.549	301.161	349.601	397.868	445.943	493.822
CN(C(Cl)(F))N	5681	112.532	C2H6ClFN2	1-(chlorofluoromethyl)-1-methylhydrazine	12	6	InChI=1S/C2H6ClFN2/c1-6(5)2(3)4/h2H,5H2,1H3	InChIKey=ZLQPDYRHCSPBLV-UHFFFAOYSA-N	102.2	Pred	-41.8	Pred	N		2	6	0	0	0	1	1	0	0	2	0	0	0	0	0	-84.163	-83.24	-36.326	11.69	60.308	109.219	158.223	207.204	256.08	304.816	353.369	401.729	449.891	497.847
CNNC(Cl)(F)	5682	112.532	C2H6ClFN2	1-(chlorofluoromethyl)-2-methylhydrazine	12	6	InChI=1S/C2H6ClFN2/c1-5-6-2(3)4/h2,5-6H,1H3	InChIKey=ZYXYIWUAKPIAJB-UHFFFAOYSA-N	104.96	Pred	-46.2	Pred	N		2	6	0	0	0	1	1	0	0	2	0	0	0	0	0	-84.879	-83.972	-37.722	9.703	57.765	106.154	154.653	203.136	251.53	299.782	347.856	395.741	443.431	490.923
C(Cl)N(C(F))N	5683	112.532	C2H6ClFN2	1-(chloromethyl)-1-(fluoromethyl)hydrazine	12	6	InChI=1S/C2H6ClFN2/c3-1-6(5)2-4/h1-2,5H2	InChIKey=ZYSXUQQBHFOPBZ-UHFFFAOYSA-N	129.1	Pred	-26.45	Pred	N		2	6	0	0	0	1	1	0	0	2	0	0	0	0	0	-63.357	-62.445	-15.771	32.088	80.596	129.434	178.38	227.323	276.172	324.881	373.412	421.754	469.907	517.856
C(Cl)NNC(F)	5684	112.532	C2H6ClFN2	1-(chloromethyl)-2-(fluoromethyl)hydrazine	12	6	InChI=1S/C2H6ClFN2/c3-1-5-6-2-4/h5-6H,1-2H2	InChIKey=OORFZXXQAGKUIN-UHFFFAOYSA-N	131.74	Pred	-30.88	Pred	N		2	6	0	0	0	1	1	0	0	2	0	0	0	0	0	-49.268	-48.361	-2.07	45.499	93.784	142.435	191.234	240.039	288.773	337.379	385.813	434.069	482.134	530
ClC1(F)CS1	5685	112.546	C2H2ClFS	2-chloro-2-fluorothiirane	7	5	InChI=1S/C2H2ClFS/c3-2(4)1-5-2/h1H2	InChIKey=XMJRIATUUKSSNU-UHFFFAOYSA-N	73.68	Pred	-40.85	Pred	N		2	2	0	0	0	1	1	0	0	0	0	0	1	0	0	-91.739	-91.585	-83.472	-74.266	-64.508	-54.415	-44.105	-32.565	-16.045	0.436	16.86	33.235	49.555	65.821
ClC1C(F)S1	5686	112.546	C2H2ClFS	2-chloro-3-fluorothiirane	7	5	InChI=1S/C2H2ClFS/c3-1-2(4)5-1/h1-2H	InChIKey=RFQNJPKTIDKUER-UHFFFAOYSA-N	92.96	Pred	-49.29	Pred	N		2	2	0	0	0	1	1	0	0	0	0	0	1	0	0	-72.788	-72.636	-64.552	-55.333	-45.533	-35.379	-24.993	-13.374	3.229	19.799	36.313	52.775	69.192	85.551
C(Br)(F)	5690	112.929	CH2BrF	bromofluoromethane	5	3	InChI=1S/CH2BrF/c2-1-3/h1H2	InChIKey=LHMHCLYDBQOYTO-UHFFFAOYSA-N	19	Exp	-104.33	Pred	N		1	2	0	0	1	0	1	0	0	0	0	0	0	0	0	-201.19	-201.116	-193.838	-184.599	-175.055	-165.311	-155.444	-145.505	-135.517	-125.507	-115.495	-105.481	-95.48	-85.49
O=CC(Cl)Cl	5691	112.937	C2H2Cl2O	2,2-dichloroacetaldehyde	7	5	InChI=1S/C2H2Cl2O/c3-2(4)1-5/h1-2H	InChIKey=NWQWQKUXRJYXFH-UHFFFAOYSA-N	89.2	Exp	-37.5	Exp	Y	(Ballschmiter 2003)	2	2	0	0	0	2	0	0	0	0	1	0	0	0	0	-160.298	-160.025	-146.158	-132.024	-117.755	-103.42	-89.073	-74.737	-60.44	-46.181	-31.981	-17.834	-3.736	10.295
ClC1(Cl)CO1	5692	112.937	C2H2Cl2O	2,2-dichlorooxirane	7	5	InChI=1S/C2H2Cl2O/c3-2(4)1-5-2/h1H2	InChIKey=DPVAHOUXGQHEOI-UHFFFAOYSA-N	73.77	Pred	-51.6	Pred	N		2	2	0	0	0	2	0	0	0	0	1	0	0	0	0	-39.221	-38.902	-22.922	-6.641	9.776	26.25	42.731	59.191	75.612	91.987	108.305	124.562	140.766	156.906
ClC1C(Cl)O1	5693	112.937	C2H2Cl2O	2,3-dichlorooxirane	7	5	InChI=1S/C2H2Cl2O/c3-1-2(4)5-1/h1-2H	InChIKey=BLJBBKAZKREJGI-UHFFFAOYSA-N	106.12	Pred	-56.22	Pred	N		2	2	0	0	0	2	0	0	0	0	1	0	0	0	0	-44.746	-44.436	-28.703	-12.633	3.598	19.898	36.208	52.505	68.762	84.978	101.13	117.225	133.265	149.249
CCC(Cl)Cl	5694	112.981	C3H6Cl2	1,1-dichloropropane	11	5	InChI=1S/C3H6Cl2/c1-2-3(4)5/h3H,2H2,1H3	InChIKey=WIHMGGWNMISDNJ-UHFFFAOYSA-N	88.1	Exp	-83.53	Pred	N		3	6	0	0	0	2	0	0	0	0	0	0	0	0	0	-65.457	-64.884	-35.508	-5.108	25.897	57.248	88.773	120.368	151.95	183.477	214.915	246.247	277.467	308.556
CC(CCl)Cl	5695	112.981	C3H6Cl2	1,2-dichloropropane	11	5	InChI=1S/C3H6Cl2/c1-3(5)2-4/h3H,2H2,1H3	InChIKey=KNKRKFALVUDBJE-UHFFFAOYSA-N	95.5	Exp	-100	Exp	N		3	6	0	0	0	2	0	0	0	0	0	0	0	0	0	-81.397	-80.844	-52.542	-23.211	6.724	37.004	67.456	97.969	128.474	158.92	189.28	219.53	249.668	279.675
ClCCCCl	5696	112.981	C3H6Cl2	1,3-dichloropropane	11	5	InChI=1S/C3H6Cl2/c4-2-1-3-5/h1-3H2	InChIKey=YHRUOJUYPBUZOS-UHFFFAOYSA-N	120.9	Exp	-99.5	Exp	N		3	6	0	0	0	2	0	0	0	0	0	0	0	0	0	-81.717	-81.19	-54.059	-25.823	3.077	32.358	61.834	91.393	120.957	150.471	179.901	209.233	238.452	267.55
CC(Cl)(C)Cl	5697	112.981	C3H6Cl2	2,2-dichloropropane	11	5	InChI=1S/C3H6Cl2/c1-3(2,4)5/h1-2H3	InChIKey=ZEOVXNVKXIPWMS-UHFFFAOYSA-N	69.3	Exp	-33.8	Exp	N		3	6	0	0	0	2	0	0	0	0	0	0	0	0	0	-83.523	-82.91	-51.718	-19.633	12.978	45.879	78.914	111.995	145.045	178.028	210.908	243.672	276.321	308.839
S=P(O)(O)N	5698	113.071	H4NO2PS	phosphoramidothioic O,O-acid	9	5	InChI=1S/H4NO2PS/c1-4(2,3)5/h(H4,1,2,3,5)	InChIKey=RJBIAAZJODIFHR-UHFFFAOYSA-N	480	Pred	90.27	Pred	N		0	4	0	0	0	0	0	0	0	1	2	1	1	0	0	-510.995	-510.389	-479.132	-446.428	-413.051	-379.325	-345.429	-310.381	-270.452	-230.674	-189.975	-145.316	-100.585	-56.229
O=S(ON)(O)=O	5699	113.087	H3NO4S	(aminooxy)sulfonic acid	9	6	InChI=1S/H3NO4S/c1-5-6(2,3)4/h1H2,(H,2,3,4)	InChIKey=DQPBABKTKYNPMH-UHFFFAOYSA-N	614.72	Pred	266.19	Pred	N		0	3	0	0	0	0	0	0	0	1	4	0	1	0	0	-445.835	-445.027	-404.147	-362.107	-319.605	-276.92	-234.199	-190.444	-141.906	-93.606	-45.542	2.292	49.898	97.287
FC1C(Cl)(F)N1	5700	113.492	C2H2ClF2N	2-chloro-2,3-difluoroaziridine	8	6	InChI=1S/C2H2ClF2N/c3-2(5)1(4)6-2/h1,6H	InChIKey=CGTQKSCXJCLYNZ-UHFFFAOYSA-N	65.22	Pred	-31.35	Pred	N		2	2	0	0	0	1	2	0	0	1	0	0	0	0	0	-191.318	-190.842	-166.699	-142.155	-117.422	-92.62	-67.813	-43.051	-18.357	6.268	30.798	55.243	79.603	103.871
ClC1C(F)(F)N1	5701	113.492	C2H2ClF2N	3-chloro-2,2-difluoroaziridine	8	6	InChI=1S/C2H2ClF2N/c3-1-2(4,5)6-1/h1,6H	InChIKey=UDIBUZCFFRUBGM-UHFFFAOYSA-N	78.86	Pred	-27.37	Pred	N		2	2	0	0	0	1	2	0	0	1	0	0	0	0	0	-206.259	-205.782	-181.624	-157.064	-132.322	-107.512	-82.697	-57.932	-33.228	-8.602	15.934	40.39	64.752	89.026
NCOC(Cl)(F)	5702	113.516	C2H5ClFNO	(chlorofluoromethoxy)methanamine	11	6	InChI=1S/C2H5ClFNO/c3-2(4)6-1-5/h2H,1,5H2	InChIKey=JCJKRLFYPGBMKV-UHFFFAOYSA-N	103.8	Pred	-46.46	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-343.969	-343.21	-304.702	-265.301	-225.416	-185.306	-145.135	-104.988	-64.937	-25.014	14.749	54.35	93.781	133.044
NC(F)OC(Cl)	5703	113.516	C2H5ClFNO	(chloromethoxy)fluoromethanamine	11	6	InChI=1S/C2H5ClFNO/c3-1-6-2(4)5/h2H,1,5H2	InChIKey=MEQIEQFYYDEVQL-UHFFFAOYSA-N	116.7	Pred	-42.69	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-319.052	-318.263	-278.094	-237.023	-195.478	-153.711	-111.887	-70.093	-28.391	13.167	54.57	95.81	136.876	177.768
NCC(O)(Cl)(F)	5704	113.516	C2H5ClFNO	2-amino-1-chloro-1-fluoroethan-1-ol	11	6	InChI=1S/C2H5ClFNO/c3-2(4,6)1-5/h6H,1,5H2	InChIKey=FFUNBIGWWOFWGK-UHFFFAOYSA-N	126.66	Pred	-11.78	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-367.667	-366.856	-325.528	-283.45	-240.985	-198.362	-155.707	-113.111	-70.629	-28.288	13.885	55.89	97.716	139.371
NC(F)C(O)(Cl)	5705	113.516	C2H5ClFNO	2-amino-1-chloro-2-fluoroethan-1-ol	11	6	InChI=1S/C2H5ClFNO/c3-1(6)2(4)5/h1-2,6H,5H2	InChIKey=UNHAERQROSIZAB-UHFFFAOYSA-N	144.87	Pred	-22.67	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-364.876	-364.061	-322.745	-280.599	-238.028	-195.27	-152.467	-109.716	-67.066	-24.554	17.796	59.971	101.976	143.81
NC(Cl)C(O)(F)	5706	113.516	C2H5ClFNO	2-amino-2-chloro-1-fluoroethan-1-ol	11	6	InChI=1S/C2H5ClFNO/c3-1(5)2(4)6/h1-2,6H,5H2	InChIKey=PFTXCWIZGCWHRA-UHFFFAOYSA-N	144.87	Pred	-22.67	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-384.869	-384.052	-342.575	-300.282	-257.573	-214.677	-171.744	-128.862	-86.084	-43.444	-0.972	41.333	83.463	125.421
NC(Cl)(F)C(O)	5707	113.516	C2H5ClFNO	2-amino-2-chloro-2-fluoroethan-1-ol	11	6	InChI=1S/C2H5ClFNO/c3-2(4,5)1-6/h6H,1,5H2	InChIKey=BEAHKDSYAMNZKM-UHFFFAOYSA-N	144.55	Pred	-6.55	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-373.647	-372.842	-332.049	-290.533	-248.647	-206.618	-164.568	-122.587	-80.722	-39.008	2.541	43.911	85.104	126.125
NC(Cl)OC(F)	5708	113.516	C2H5ClFNO	chloro(fluoromethoxy)methanamine	11	6	InChI=1S/C2H5ClFNO/c3-2(5)6-1-4/h2H,1,5H2	InChIKey=UVYULEYBDFAPMB-UHFFFAOYSA-N	103.8	Pred	-46.46	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-340.461	-339.675	-299.589	-258.611	-217.17	-175.504	-133.784	-92.093	-50.5	-9.041	32.258	73.395	114.36	155.149
NC(Cl)(F)OC	5709	113.516	C2H5ClFNO	chlorofluoro(methoxy)methanamine	11	6	InChI=1S/C2H5ClFNO/c1-6-2(3,4)5/h5H2,1H3	InChIKey=ZTUFDIYWRLKOSG-UHFFFAOYSA-N	80.93	Pred	-44.42	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-365.052	-364.262	-324.205	-283.398	-242.21	-200.853	-159.472	-118.146	-76.933	-35.859	5.041	45.77	86.329	126.7
ClC(F)(C)NO	5710	113.516	C2H5ClFNO	N-(1-chloro-1-fluoroethyl)hydroxylamine	11	6	InChI=1S/C2H5ClFNO/c1-2(3,4)5-6/h5-6H,1H3	InChIKey=VTHCBNBHWZFCQW-UHFFFAOYSA-N	143.51	Pred	-22.16	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-277.514	-276.728	-237.042	-196.57	-155.696	-114.648	-73.566	-32.539	8.377	49.153	89.761	130.205	170.467	210.551
ClC(F)N(O)C	5711	113.516	C2H5ClFNO	N-(chlorofluoromethyl)-N-methylhydroxylamine	11	6	InChI=1S/C2H5ClFNO/c1-5(6)2(3)4/h2,6H,1H3	InChIKey=ZGTDWEPCFGSROE-UHFFFAOYSA-N	212.44	Pred	2.24	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-224.46	-223.661	-183.148	-141.805	-100.038	-58.078	-16.08	25.859	67.696	109.388	150.909	192.263	233.441	274.439
ClC(F)NOC	5712	113.516	C2H5ClFNO	N-(chlorofluoromethyl)-O-methylhydroxylamine	11	6	InChI=1S/C2H5ClFNO/c1-6-5-2(3)4/h2,5H,1H3	InChIKey=AMXIGXRZGSUNJT-UHFFFAOYSA-N	84.84	Pred	-67.29	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-211.663	-210.885	-171.165	-130.544	-89.453	-48.146	-6.776	34.556	75.779	116.874	157.804	198.571	239.156	279.57
ClCNOCF	5713	113.516	C2H5ClFNO	N-(chloromethyl)-O-(fluoromethyl)hydroxylamine	11	6	InChI=1S/C2H5ClFNO/c3-1-5-6-2-4/h5H,1-2H2	InChIKey=GHUVPJVEBNPVPJ-UHFFFAOYSA-N	112.49	Pred	-51.72	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-218.294	-217.503	-177.148	-135.8	-93.912	-51.773	-9.551	32.649	74.764	116.75	158.582	200.244	241.743	283.062
NOC(F)(C)Cl	5714	113.516	C2H5ClFNO	O-(1-chloro-1-fluoroethyl)hydroxylamine	11	6	InChI=1S/C2H5ClFNO/c1-2(3,4)6-5/h5H2,1H3	InChIKey=DZWMRQMVWVOXKC-UHFFFAOYSA-N	80.93	Pred	-44.42	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-269.2	-268.402	-227.898	-186.601	-144.889	-102.989	-61.045	-19.15	22.64	64.294	105.782	147.103	188.248	229.218
NOC(CF)Cl	5715	113.516	C2H5ClFNO	O-(1-chloro-2-fluoroethyl)hydroxylamine	11	6	InChI=1S/C2H5ClFNO/c3-2(1-4)6-5/h2H,1,5H2	InChIKey=ZWAHVCZZPMGSCC-UHFFFAOYSA-N	103.8	Pred	-46.46	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-216.62	-215.833	-175.752	-134.748	-93.246	-51.503	-9.683	32.112	73.818	115.403	156.832	198.102	239.197	280.124
NOC(CCl)F	5716	113.516	C2H5ClFNO	O-(2-chloro-1-fluoroethyl)hydroxylamine	11	6	InChI=1S/C2H5ClFNO/c3-1-2(4)6-5/h2H,1,5H2	InChIKey=IMUTXVHIHOAFNK-UHFFFAOYSA-N	116.7	Pred	-42.69	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-236.774	-235.991	-196.218	-155.511	-114.301	-72.848	-31.32	10.185	51.598	92.889	134.024	174.998	215.797	256.429
NOCC(F)Cl	5717	113.516	C2H5ClFNO	O-(2-chloro-2-fluoroethyl)hydroxylamine	11	6	InChI=1S/C2H5ClFNO/c3-2(4)1-6-5/h2H,1,5H2	InChIKey=OZFUYYIIOJNXBZ-UHFFFAOYSA-N	103.8	Pred	-46.46	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-215.583	-214.809	-175.591	-135.45	-94.813	-53.931	-12.976	27.961	68.81	109.531	150.097	190.504	230.748	270.811
CNOC(F)Cl	5718	113.516	C2H5ClFNO	O-(chlorofluoromethyl)-N-methylhydroxylamine	11	6	InChI=1S/C2H5ClFNO/c1-5-6-2(3)4/h2,5H,1H3	InChIKey=HJPIQARFDUOAIW-UHFFFAOYSA-N	84.84	Pred	-67.29	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-232.742	-231.959	-192.286	-151.694	-110.61	-69.296	-27.915	13.433	54.689	95.812	136.775	177.575	218.2	258.649
FCNOCCl	5719	113.516	C2H5ClFNO	O-(chloromethyl)-N-(fluoromethyl)hydroxylamine	11	6	InChI=1S/C2H5ClFNO/c3-1-6-5-2-4/h5H,1-2H2	InChIKey=MVENCQYWFDEGKW-UHFFFAOYSA-N	112.49	Pred	-51.72	Pred	N		2	5	0	0	0	1	1	0	0	1	1	0	0	0	0	-211.495	-210.712	-170.825	-129.933	-88.509	-46.825	-5.057	36.688	78.343	119.879	161.246	202.462	243.495	284.362
NC(Cl)(C)Cl	5720	113.969	C2H5Cl2N	1,1-dichloroethan-1-amine	10	5	InChI=1S/C2H5Cl2N/c1-2(3,4)5/h5H2,1H3	InChIKey=NQNPZOLLLVTCHD-UHFFFAOYSA-N	92.01	Pred	-37.64	Pred	N		2	5	0	0	0	2	0	0	0	1	0	0	0	0	0	-29.471	-28.821	4.202	37.886	71.912	106.101	140.329	174.519	208.635	242.631	276.495	310.219	343.8	377.231
CNC(Cl)Cl	5721	113.969	C2H5Cl2N	1,1-dichloro-N-methylmethanamine	10	5	InChI=1S/C2H5Cl2N/c1-5-2(3)4/h2,5H,1H3	InChIKey=QCQVGSKHVKNPIG-UHFFFAOYSA-N	108.88	Pred	-56.72	Pred	N		2	5	0	0	0	2	0	0	0	1	0	0	0	0	0	-5.793	-5.141	28.073	62.139	96.673	131.454	166.329	201.205	236.021	270.744	305.344	339.819	374.148	408.344
NC(CCl)Cl	5722	113.969	C2H5Cl2N	1,2-dichloroethan-1-amine	10	5	InChI=1S/C2H5Cl2N/c3-1-2(4)5/h2H,1,5H2	InChIKey=CWQHRDXBTCNJTQ-UHFFFAOYSA-N	139.54	Pred	-32.47	Pred	N		2	5	0	0	0	2	0	0	0	1	0	0	0	0	0	-34.44	-33.791	-0.734	33.149	67.483	102.047	136.701	171.348	205.94	240.435	274.806	309.05	343.154	377.116
NCC(Cl)Cl	5723	113.969	C2H5Cl2N	2,2-dichloroethan-1-amine	10	5	InChI=1S/C2H5Cl2N/c3-2(4)1-5/h2H,1,5H2	InChIKey=XEIHTUKQICDYLA-UHFFFAOYSA-N	127.13	Pred	-36.1	Pred	N		2	5	0	0	0	2	0	0	0	1	0	0	0	0	0	1.776	2.43	35.742	69.91	104.562	139.46	174.453	209.459	244.409	279.266	314.012	348.62	383.102	417.445
C(Cl)NC(Cl)	5724	113.969	C2H5Cl2N	bis(chloromethyl)amine	10	5	InChI=1S/C2H5Cl2N/c3-1-5-2-4/h5H,1-2H2	InChIKey=SMPFSSJVRBYQHV-UHFFFAOYSA-N	147.73	Pred	-37.88	Pred	N		2	5	0	0	0	2	0	0	0	1	0	0	0	0	0	-27.731	-27.12	4.102	36.259	68.937	101.889	134.948	168.031	201.059	233.997	266.821	299.516	332.078	364.499
PC(F)=C(F)F	5725	114.007	C2H2F3P	(1,2,2-trifluorovinyl)phosphane	8	6	InChI=1S/C2H2F3P/c3-1(4)2(5)6/h6H2	InChIKey=IQYPAFIAXVGVQY-UHFFFAOYSA-N	35.25	Pred	-126.9	Pred	N		2	2	0	0	0	0	3	0	0	0	0	1	0	0	0	-504.032	-503.728	-487.87	-471.559	-454.99	-438.266	-421.455	-404.613	-387.762	-370.922	-353.025	-331.031	-308.84	-286.887
FC1C(F)(F)P1	5726	114.007	C2H2F3P	2,2,3-trifluorophosphirane	8	6	InChI=1S/C2H2F3P/c3-1-2(4,5)6-1/h1,6H	InChIKey=LNQSPBVMGGBTIG-UHFFFAOYSA-N	-1.44	Pred	-108.74	Pred	N		2	2	0	0	0	0	3	0	0	0	0	1	0	0	0	-429.083	-428.746	-411.261	-393.248	-374.951	-356.491	-337.943	-319.361	-300.771	-282.188	-262.561	-238.829	-214.898	-191.206
O=P(O)(CF)O	5727	114.012	CH4FO3P	(fluoromethyl)phosphonic acid	10	6	InChI=1S/CH4FO3P/c2-1-6(3,4)5/h1H2,(H2,3,4,5)	InChIKey=RQGDWPPNBGCVKN-UHFFFAOYSA-N	250.14	Pred	8.06	Pred	N		1	4	0	0	0	0	1	0	0	0	3	1	0	0	0	-977.073	-976.379	-941.156	-905.233	-868.999	-832.644	-796.278	-759.984	-723.785	-687.712	-650.71	-609.72	-568.643	-527.924
FC(POC)F	5733	114.032	C2H5F2OP	(difluoromethyl)(methoxy)phosphane	11	6	InChI=1S/C2H5F2OP/c1-5-6-2(3)4/h2,6H,1H3	InChIKey=VKNIDRPBGDZREV-UHFFFAOYSA-N	27.75	Pred	-117.45	Pred	N		2	5	0	0	0	0	2	0	0	0	1	1	0	0	0	-569.546	-568.891	-535.414	-500.931	-465.907	-430.594	-395.152	-359.687	-324.258	-288.913	-252.59	-212.254	-171.818	-131.713
O=P(C)C(F)F	5734	114.032	C2H5F2OP	(difluoromethyl)(methyl)phosphine oxide	11	6	InChI=1S/C2H5F2OP/c1-6(5)2(3)4/h2,6H,1H3	InChIKey=QXIYMICIFVGMPI-UHFFFAOYSA-N	72.04	Pred	-98.14	Pred	N		2	5	0	0	0	0	2	0	0	0	1	1	0	0	0	-648.463	-647.815	-614.442	-580.012	-545.013	-509.698	-474.243	-438.748	-403.28	-367.879	-331.509	-291.109	-250.611	-210.438
O=P(CF)CF	5736	114.032	C2H5F2OP	bis(fluoromethyl)phosphine oxide	11	6	InChI=1S/C2H5F2OP/c3-1-6(5)2-4/h6H,1-2H2	InChIKey=OGUJXXKBTDLYIB-UHFFFAOYSA-N	86.98	Pred	-86.28	Pred	N		2	5	0	0	0	0	2	0	0	0	1	1	0	0	0	-602.925	-602.271	-568.76	-534.114	-498.837	-463.218	-427.426	-391.586	-355.754	-319.995	-283.243	-242.467	-201.584	-161.025
S=P(O)(O)O	5737	114.055	H3O3PS	phosphorothioic O,O,O-acid	8	5	InChI=1S/H3O3PS/c1-4(2,3)5/h(H3,1,2,3,5)	InChIKey=RYYWUUFWQRZTIU-UHFFFAOYSA-N	480	Pred	90.27	Pred	N		0	3	0	0	0	0	0	0	0	0	3	1	1	0	0	-763.661	-763.156	-737.324	-710.26	-682.65	-654.762	-626.733	-597.559	-563.487	-529.553	-494.678	-455.805	-416.837	-378.202
OOS(=O)(=O)O	5738	114.071	H2O5S	sulfuroperoxoic acid	8	6	InChI=1S/H2O5S/c1-5-6(2,3)4/h1H,(H,2,3,4)	InChIKey=FHHJDRFHHWUPDG-UHFFFAOYSA-N	619.97	Pred	268.64	Pred	N		0	2	0	0	0	0	0	0	0	0	5	0	1	0	0	-545.539	-544.828	-509.023	-472.369	-435.443	-398.456	-361.495	-323.537	-280.808	-238.318	-196.055	-154.005	-112.157	-70.503
FC1C(F)(F)S1	5739	114.085	C2HF3S	2,2,3-trifluorothiirane	7	6	InChI=1S/C2HF3S/c3-1-2(4,5)6-1/h1H	InChIKey=STVSMGCWYMNSME-UHFFFAOYSA-N	30.35	Pred	-69.99	Pred	N		2	1	0	0	0	0	3	0	0	0	0	0	1	0	0	-449.093	-448.892	-438.542	-427.216	-415.411	-403.318	-391.037	-377.543	-359.08	-340.666	-322.313	-304.009	-285.757	-267.556
F[Si](O)(OC)F	5741	114.123	CH4F2O2Si	difluoro(methoxy)silanol	10	6	InChI=1S/CH4F2O2Si/c1-5-6(2,3)4/h4H,1H3	InChIKey=VUAJCCUOOXLIPC-UHFFFAOYSA-N	88.66	Pred	-70.96	Pred	N		1	4	0	0	0	0	2	0	0	0	2	0	0	0	1	-1297.362	-1296.692	-1262.867	-1228.548	-1194.01	-1159.398	-1124.816	-1090.303	-1055.907	-1021.633	-987.502	-953.506	-919.652	-885.936
F[Si](O)(O)CF	5742	114.123	CH4F2O2Si	fluoro(fluoromethyl)silanediol	10	6	InChI=1S/CH4F2O2Si/c2-1-6(3,4)5/h4-5H,1H2	InChIKey=CYJLHXRIWCXCJE-UHFFFAOYSA-N	111.81	Pred	-44.91	Pred	N		1	4	0	0	0	0	2	0	0	0	2	0	0	0	1	-1172.902	-1172.221	-1137.945	-1103.252	-1068.407	-1033.544	-998.743	-964.053	-929.491	-895.082	-860.82	-826.712	-792.742	-758.922
OS(=O)(=S)O	5743	114.133	H2O3S2	sulfurothioic O,O-acid	7	5	InChI=1S/H2O3S2/c1-5(2,3)4/h(H2,1,2,3,4)	InChIKey=DHCDFWKWKRSZHF-UHFFFAOYSA-N	615.71	Pred	264.33	Pred	Y	(Wishart et al. 2013)	0	2	0	0	0	0	0	0	0	0	3	0	2	0	0	-430.629	-430.206	-408.594	-385.313	-361.32	-336.951	-312.356	-285.477	-248.756	-212.233	-175.89	-139.725	-103.721	-67.87
F[Si](C)(CF)F	5744	114.142	C2H5F3Si	difluoro(fluoromethyl)(methyl)silane	11	6	InChI=1S/C2H5F3Si/c1-6(4,5)2-3/h2H2,1H3	InChIKey=RWPNIHCWRUCTKC-UHFFFAOYSA-N	-28.27	Pred	-140.7	Pred	N		2	5	0	0	0	0	3	0	0	0	0	0	0	0	1	-989.436	-988.856	-959.254	-928.909	-898.155	-867.201	-836.168	-805.138	-774.162	-743.264	-712.472	-681.799	-651.233	-620.785
F[Si](F)(CC)F	5745	114.142	C2H5F3Si	ethyltrifluorosilane	11	6	InChI=1S/C2H5F3Si/c1-2-6(3,4)5/h2H2,1H3	InChIKey=NHOREJPMXSLGGR-UHFFFAOYSA-N	-4.4	Exp	-105	Exp	N		2	5	0	0	0	0	3	0	0	0	0	0	0	0	1	-1150.979	-1150.378	-1119.559	-1087.913	-1055.802	-1023.443	-990.979	-958.496	-926.049	-893.669	-861.388	-829.202	-797.124	-765.163
O=PC(Cl)F	5746	114.44	CHClFOP	(chlorofluoromethyl)(oxo)phosphane	6	5	InChI=1S/CHClFOP/c2-1(3)5-4/h1H	InChIKey=ZYWUFDSEZQMHLH-UHFFFAOYSA-N	99.71	Pred	-72.85	Pred	N		1	1	0	0	0	1	1	0	0	0	1	1	0	0	0	-473.55	-473.36	-463.669	-453.961	-444.445	-435.222	-426.322	-417.777	-409.583	-401.739	-393.164	-380.787	-368.501	-356.725
O=P(CCl)O	5747	114.465	CH4ClO2P	(chloromethyl)phosphinic acid	9	5	InChI=1S/CH4ClO2P/c2-1-5(3)4/h5H,1H2,(H,3,4)	InChIKey=AOASVTBKGBXGTN-UHFFFAOYSA-N	217.07	Pred	-9.15	Pred	N		1	4	0	0	0	1	0	0	0	0	2	1	0	0	0	-494.269	-493.706	-465.061	-435.619	-405.784	-375.764	-345.681	-315.606	-285.594	-255.664	-224.761	-189.829	-154.79	-120.063
C(=O)C(Cl)(F)(F)	5749	114.476	C2HClF2O	2-chloro-2,2-difluoroacetaldehyde	7	6	InChI=1S/C2HClF2O/c3-2(4,5)1-6/h1H	InChIKey=PRGCVNDIGVIGBQ-UHFFFAOYSA-N	54.27	Pred	-83.66	Pred	N		2	1	0	0	0	1	2	0	0	0	1	0	0	0	0	-542.634	-542.304	-525.696	-509.007	-492.297	-475.6	-458.942	-442.341	-425.793	-409.299	-392.873	-376.504	-360.198	-343.945
FC1C(Cl)(F)O1	5750	114.476	C2HClF2O	2-chloro-2,3-difluorooxirane	7	6	InChI=1S/C2HClF2O/c3-2(5)1(4)6-2/h1H	InChIKey=PLMLPTZIWJBQRT-UHFFFAOYSA-N	30.44	Pred	-80.74	Pred	N		2	1	0	0	0	1	2	0	0	0	1	0	0	0	0	-418.158	-417.801	-399.913	-381.842	-363.695	-345.542	-327.405	-309.316	-291.275	-273.292	-255.373	-237.507	-219.701	-201.952
ClC1C(F)(F)O1	5751	114.476	C2HClF2O	3-chloro-2,2-difluorooxirane	7	6	InChI=1S/C2HClF2O/c3-1-2(4,5)6-1/h1H	InChIKey=RVXNEMGXHQPWEU-UHFFFAOYSA-N	44.73	Pred	-76.57	Pred	N		2	1	0	0	0	1	2	0	0	0	1	0	0	0	0	-434.396	-434.045	-416.234	-398.244	-380.185	-362.117	-344.069	-326.064	-308.113	-290.21	-272.376	-254.597	-236.874	-219.21
PC(C)(Cl)F	5752	114.484	C2H5ClFP	(1-chloro-1-fluoroethyl)phosphane	10	5	InChI=1S/C2H5ClFP/c1-2(3,4)5/h5H2,1H3	InChIKey=AYVXKKLBWCYLBI-UHFFFAOYSA-N	51.7	Pred	-90.02	Pred	N		2	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-226.47	-225.951	-199.302	-171.75	-143.69	-115.351	-86.876	-58.358	-29.856	-1.4	28.051	61.548	95.172	128.486
PC(Cl)CF	5753	114.484	C2H5ClFP	(1-chloro-2-fluoroethyl)phosphane	10	5	InChI=1S/C2H5ClFP/c3-2(5)1-4/h2H,1,5H2	InChIKey=ODKNYJGYYWQYHO-UHFFFAOYSA-N	75.55	Pred	-91.76	Pred	N		2	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-178.581	-178.073	-151.756	-124.38	-96.401	-68.081	-39.588	-11.024	17.548	46.081	75.625	109.212	142.943	176.363
PC(F)CCl	5754	114.484	C2H5ClFP	(2-chloro-1-fluoroethyl)phosphane	10	5	InChI=1S/C2H5ClFP/c3-1-2(4)5/h2H,1,5H2	InChIKey=WZOZJFAQWBPDBF-UHFFFAOYSA-N	89.02	Pred	-87.83	Pred	N		2	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-222.176	-221.659	-195.074	-167.428	-139.176	-110.586	-81.819	-52.978	-24.135	4.673	34.489	68.359	102.358	136.063
PCC(Cl)F	5755	114.484	C2H5ClFP	(2-chloro-2-fluoroethyl)phosphane	10	5	InChI=1S/C2H5ClFP/c3-2(4)1-5/h2H,1,5H2	InChIKey=JFMQPEOIKGFDEN-UHFFFAOYSA-N	75.55	Pred	-91.76	Pred	N		2	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-230.202	-229.692	-203.31	-175.855	-147.795	-119.398	-90.82	-62.17	-33.518	-4.902	24.725	58.396	92.21	125.714
CPC(Cl)F	5756	114.484	C2H5ClFP	(chlorofluoromethyl)(methyl)phosphane	10	5	InChI=1S/C2H5ClFP/c1-5-2(3)4/h2,5H,1H3	InChIKey=UAOQVCZZXLJZQD-UHFFFAOYSA-N	53.8	Pred	-106.3	Pred	N		2	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-204.417	-203.913	-177.837	-150.802	-123.228	-95.349	-67.325	-39.238	-11.161	16.873	45.916	79.002	112.226	145.15
ClCPCF	5757	114.484	C2H5ClFP	(chloromethyl)(fluoromethyl)phosphane	10	5	InChI=1S/C2H5ClFP/c3-1-5-2-4/h5H,1-2H2	InChIKey=QQYXJOSXEDCOCQ-UHFFFAOYSA-N	82.73	Pred	-90.35	Pred	N		2	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-169.262	-168.763	-142.885	-115.966	-88.453	-60.613	-32.595	-4.506	23.589	51.645	80.711	113.836	147.093	180.055
OCOC(Cl)(F)	5758	114.5	C2H4ClFO2	(chlorofluoromethoxy)methanol	10	6	InChI=1S/C2H4ClFO2/c3-2(4)6-1-5/h2,5H,1H2	InChIKey=WDXDWDXAEIMVIK-UHFFFAOYSA-N	129.37	Pred	-50.21	Pred	N		2	4	0	0	0	1	1	0	0	0	2	0	0	0	0	-552.797	-552.112	-517.434	-482.095	-446.428	-410.63	-374.81	-339.044	-303.382	-267.839	-232.442	-197.184	-162.081	-127.121
OC(F)OC(Cl)	5759	114.5	C2H4ClFO2	(chloromethoxy)fluoromethanol	10	6	InChI=1S/C2H4ClFO2/c3-1-6-2(4)5/h2,5H,1H2	InChIKey=NUIMIOPQIVJELM-UHFFFAOYSA-N	134.44	Pred	-48.73	Pred	N		2	4	0	0	0	1	1	0	0	0	2	0	0	0	0	-549.125	-548.445	-513.871	-478.629	-443.058	-407.35	-371.628	-335.96	-300.39	-264.943	-229.644	-194.484	-159.48	-124.624
OCC(O)(Cl)(F)	5760	114.5	C2H4ClFO2	1-chloro-1-fluoroethane-1,2-diol	10	6	InChI=1S/C2H4ClFO2/c3-2(4,6)1-5/h5-6H,1H2	InChIKey=JKDTXUDWZDGHOE-UHFFFAOYSA-N	151.26	Pred	-15.81	Pred	N		2	4	0	0	0	1	1	0	0	0	2	0	0	0	0	-586.141	-585.455	-550.648	-515.307	-479.721	-444.054	-408.405	-372.828	-337.368	-302.039	-266.859	-231.83	-196.957	-162.239
OC(Cl)C(O)(F)	5761	114.5	C2H4ClFO2	1-chloro-2-fluoroethane-1,2-diol	10	6	InChI=1S/C2H4ClFO2/c3-1(5)2(4)6/h1-2,5-6H	InChIKey=ZWIXARMXCVCVBR-UHFFFAOYSA-N	161.76	Pred	-28.96	Pred	N		2	4	0	0	0	1	1	0	0	0	2	0	0	0	0	-575.494	-574.803	-539.817	-504.267	-468.441	-432.524	-396.615	-360.778	-325.049	-289.456	-254.006	-218.71	-183.569	-148.572
OC(Cl)OC(F)	5762	114.5	C2H4ClFO2	chloro(fluoromethoxy)methanol	10	6	InChI=1S/C2H4ClFO2/c3-2(5)6-1-4/h2,5H,1H2	InChIKey=QNBRHUVGHAVWPN-UHFFFAOYSA-N	121.92	Pred	-52.39	Pred	N		2	4	0	0	0	1	1	0	0	0	2	0	0	0	0	-548.953	-548.272	-513.812	-478.685	-443.227	-407.633	-372.018	-336.464	-301.002	-265.663	-230.466	-195.416	-160.514	-125.764
OC(Cl)(F)OC	5763	114.5	C2H4ClFO2	chlorofluoro(methoxy)methanol	10	6	InChI=1S/C2H4ClFO2/c1-6-2(3,4)5/h5H,1H3	InChIKey=PABCABZMEUJKJH-UHFFFAOYSA-N	88.39	Pred	-53.47	Pred	N		2	4	0	0	0	1	1	0	0	0	2	0	0	0	0	-571.659	-570.984	-536.796	-502.075	-467.107	-432.054	-397.012	-362.051	-327.197	-292.482	-257.913	-223.496	-189.235	-155.12
C(CC(Cl)(F)F)	5764	114.52	C3H5ClF2	1-chloro-1,1-difluoropropane	11	6	InChI=1S/C3H5ClF2/c1-2-3(4,5)6/h2H2,1H3	InChIKey=ATJSHGXKPLTCEG-UHFFFAOYSA-N	13.77	Pred	-110.84	Pred	N		3	5	0	0	0	1	2	0	0	0	0	0	0	0	0	-474.083	-473.442	-440.931	-407.555	-373.671	-339.51	-305.224	-270.901	-236.601	-202.378	-168.245	-134.228	-100.322	-66.541
C(C(F)C(Cl)F)	5765	114.52	C3H5ClF2	1-chloro-1,2-difluoropropane	11	6	InChI=1S/C3H5ClF2/c1-2(5)3(4)6/h2-3H,1H3	InChIKey=NCBHZPYEURSCDF-UHFFFAOYSA-N	22.87	Pred	-124.4	Pred	N		3	5	0	0	0	1	2	0	0	0	0	0	0	0	0	-418.116	-417.486	-385.321	-352.242	-318.634	-284.731	-250.69	-216.608	-182.557	-148.568	-114.675	-80.888	-47.225	-13.68
C(F)(CC(Cl)F)	5766	114.52	C3H5ClF2	1-chloro-1,3-difluoropropane	11	6	InChI=1S/C3H5ClF2/c4-3(6)1-2-5/h3H,1-2H2	InChIKey=LNZUTFXDIIHSBH-UHFFFAOYSA-N	38.84	Pred	-112.24	Pred	N		3	5	0	0	0	1	2	0	0	0	0	0	0	0	0	-407.783	-407.147	-374.538	-340.927	-306.725	-272.19	-237.49	-202.733	-167.99	-133.296	-98.7	-64.206	-29.815	4.447
C(C(F)(F)CCl)	5767	114.52	C3H5ClF2	1-chloro-2,2-difluoropropane	11	6	InChI=1S/C3H5ClF2/c1-3(5,6)2-4/h2H2,1H3	InChIKey=OOXYGJSMTMPTFW-UHFFFAOYSA-N	55	Exp	-56.2	Exp	N		3	5	0	0	0	1	2	0	0	0	0	0	0	0	0	-463.462	-462.825	-430.368	-397.04	-363.223	-329.137	-294.933	-260.705	-226.51	-192.382	-158.367	-124.458	-90.673	-57.019
C(Cl)(C(F)CF)	5768	114.52	C3H5ClF2	1-chloro-2,3-difluoropropane	11	6	InChI=1S/C3H5ClF2/c4-1-3(6)2-5/h3H,1-2H2	InChIKey=DYSDJMJINZRFLN-UHFFFAOYSA-N	53.02	Pred	-108.1	Pred	N		3	5	0	0	0	1	2	0	0	0	0	0	0	0	0	-390.027	-389.407	-357.626	-324.846	-291.483	-257.797	-223.947	-190.044	-156.153	-122.328	-88.592	-54.959	-21.437	11.96
C(C(Cl)C(F)F)	5769	114.52	C3H5ClF2	2-chloro-1,1-difluoropropane	11	6	InChI=1S/C3H5ClF2/c1-2(4)3(5)6/h2-3H,1H3	InChIKey=JYFZWZHSYZSPLO-UHFFFAOYSA-N	22.87	Pred	-124.4	Pred	N		3	5	0	0	0	1	2	0	0	0	0	0	0	0	0	-440.213	-439.577	-407.044	-373.6	-339.625	-305.354	-270.942	-236.495	-202.07	-167.705	-133.44	-99.286	-65.251	-31.332
C(C(Cl)(F)CF)	5770	114.52	C3H5ClF2	2-chloro-1,2-difluoropropane	11	6	InChI=1S/C3H5ClF2/c1-3(4,6)2-5/h2H2,1H3	InChIKey=JIVCNMKGQWHRGL-UHFFFAOYSA-N	13.77	Pred	-110.84	Pred	N		3	5	0	0	0	1	2	0	0	0	0	0	0	0	0	-429.596	-428.968	-396.803	-363.782	-330.264	-296.476	-262.562	-228.622	-194.71	-160.874	-127.133	-93.507	-60.003	-26.624
C(F)(C(Cl)CF)	5771	114.52	C3H5ClF2	2-chloro-1,3-difluoropropane	11	6	InChI=1S/C3H5ClF2/c4-3(1-5)2-6/h3H,1-2H2	InChIKey=PDMNHCOWNZISJG-UHFFFAOYSA-N	38.84	Pred	-112.24	Pred	N		3	5	0	0	0	1	2	0	0	0	0	0	0	0	0	-383.845	-383.217	-351.003	-317.783	-283.973	-249.825	-215.516	-181.147	-146.781	-112.477	-78.267	-44.159	-10.16	23.716
C(Cl)(CC(F)F)	5772	114.52	C3H5ClF2	3-chloro-1,1-difluoropropane	11	6	InChI=1S/C3H5ClF2/c4-2-1-3(5)6/h3H,1-2H2	InChIKey=IOJZXSJSULVCME-UHFFFAOYSA-N	53.02	Pred	-108.1	Pred	N		3	5	0	0	0	1	2	0	0	0	0	0	0	0	0	-430.409	-429.775	-397.373	-363.966	-329.967	-295.635	-261.138	-226.585	-192.039	-157.552	-123.158	-88.861	-54.675	-20.62
CSC(Cl)(F)	5773	114.562	C2H4ClFS	(chlorofluoromethyl)(methyl)sulfane	9	5	InChI=1S/C2H4ClFS/c1-5-2(3)4/h2H,1H3	InChIKey=WCUMJUPRYKPARL-UHFFFAOYSA-N	83.81	Pred	-87.84	Pred	N		2	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-193.653	-193.294	-174.595	-154.539	-133.792	-112.638	-91.252	-68.648	-41.098	-13.638	13.715	40.952	68.08	95.09
C(Cl)SC(F)	5774	114.562	C2H4ClFS	(chloromethyl)(fluoromethyl)sulfane	9	5	InChI=1S/C2H4ClFS/c3-1-5-2-4/h1-2H2	InChIKey=QUIZKRPYSRASBU-UHFFFAOYSA-N	111.5	Pred	-72.25	Pred	N		2	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-167.709	-167.361	-149.294	-129.79	-109.546	-88.869	-67.936	-45.77	-18.644	8.393	35.328	62.156	88.875	115.482
SC(Cl)(F)(C)	5775	114.562	C2H4ClFS	1-chloro-1-fluoroethane-1-thiol	9	5	InChI=1S/C2H4ClFS/c1-2(3,4)5/h5H,1H3	InChIKey=SRQZSSBWMMACRG-UHFFFAOYSA-N	75.36	Pred	-80.56	Pred	N		2	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-239.284	-238.911	-219.691	-199.177	-178.004	-156.445	-134.665	-111.678	-83.751	-55.916	-28.194	-0.583	26.902	54.28
SC(Cl)(CF)	5776	114.562	C2H4ClFS	1-chloro-2-fluoroethane-1-thiol	9	5	InChI=1S/C2H4ClFS/c3-2(5)1-4/h2,5H,1H2	InChIKey=YBYPIUUQCNQACS-UHFFFAOYSA-N	98.42	Pred	-82.54	Pred	N		2	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-191.082	-190.712	-171.501	-150.863	-129.48	-107.659	-85.578	-62.268	-33.998	-5.812	22.276	50.253	78.117	105.872
SC(F)(CCl)	5777	114.562	C2H4ClFS	2-chloro-1-fluoroethane-1-thiol	9	5	InChI=1S/C2H4ClFS/c3-1-2(4)5/h2,5H,1H2	InChIKey=DVTYXUOFVZELAS-UHFFFAOYSA-N	111.43	Pred	-78.74	Pred	N		2	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-203.948	-203.581	-184.564	-164.117	-142.931	-121.314	-99.439	-76.339	-48.282	-20.307	7.564	35.317	62.97	90.504
SC(C(Cl)F)	5778	114.562	C2H4ClFS	2-chloro-2-fluoroethane-1-thiol	9	5	InChI=1S/C2H4ClFS/c3-2(4)1-5/h2,5H,1H2	InChIKey=VPBUXPKKCOWKDP-UHFFFAOYSA-N	98.42	Pred	-82.54	Pred	N		2	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-214.968	-214.598	-195.622	-175.224	-154.091	-132.522	-110.707	-87.656	-59.657	-31.737	-3.92	23.783	51.376	78.856
C(F)=C(Cl)(Cl)	5782	114.928	C2HCl2F	1,1-dichloro-2-fluoroethene	6	5	InChI=1S/C2HCl2F/c3-2(4)1-5/h1H	InChIKey=MSHXSYMNYJAOSS-UHFFFAOYSA-N	49.43	Pred	-102.13	Pred	N		2	1	0	0	0	2	1	0	0	0	0	0	0	0	0	-146.457	-146.282	-137.458	-128.516	-119.507	-110.453	-101.387	-92.315	-83.255	-74.197	-65.159	-56.144	-47.142	-38.168
C(Cl)=C(Cl)(F)	5783	114.928	C2HCl2F	1,2-dichloro-1-fluoroethene	6	5	InChI=1S/C2HCl2F/c3-1-2(4)5/h1H	InChIKey=LWDGFGTYBDRKHU-UHFFFAOYSA-N	49.43	Pred	-102.13	Pred	N		2	1	0	0	0	2	1	0	0	0	0	0	0	0	0	-162.895	-162.712	-153.499	-144.173	-134.784	-125.356	-115.916	-106.47	-97.038	-87.615	-78.204	-68.821	-59.451	-50.102
OC(Cl)(C)Cl	5784	114.953	C2H4Cl2O	1,1-dichloroethan-1-ol	9	5	InChI=1S/C2H4Cl2O/c1-2(3,4)5/h5H,1H3	InChIKey=DNBABSPIEDTPHK-UHFFFAOYSA-N	99.34	Pred	-46.72	Pred	N		2	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-285.016	-284.471	-256.875	-228.765	-200.391	-171.901	-143.385	-114.901	-86.479	-58.156	-29.935	-1.83	26.162	54.032
OC(CCl)Cl	5785	114.953	C2H4Cl2O	1,2-dichloroethan-1-ol	9	5	InChI=1S/C2H4Cl2O/c3-1-2(4)5/h2,5H,1H2	InChIKey=QXBDFCZHAAOUBY-UHFFFAOYSA-N	156.59	Pred	-38.71	Pred	N		2	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-262.459	-261.949	-236.138	-209.716	-182.976	-156.085	-129.15	-102.228	-75.374	-48.601	-21.938	4.617	31.058	57.386
OCC(Cl)Cl	5786	114.953	C2H4Cl2O	2,2-dichloroethan-1-ol	9	5	InChI=1S/C2H4Cl2O/c3-2(4)1-5/h2,5H,1H2	InChIKey=IDJOCJAIQSKSOP-UHFFFAOYSA-N	146	Exp	-40.14	Pred	N		2	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-230.677	-230.139	-202.957	-175.164	-147.044	-118.771	-90.444	-62.14	-33.89	-5.723	22.338	50.287	78.13	105.853
C(Cl)OC(Cl)	5787	114.953	C2H4Cl2O	chloro(chloromethoxy)methane	9	5	InChI=1S/C2H4Cl2O/c3-1-5-2-4/h1-2H2	InChIKey=HRQGCQVOJVTVLU-UHFFFAOYSA-N	106	Exp	-41.5	Exp	N		2	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-170.31	-169.835	-145.598	-120.671	-95.376	-69.901	-44.363	-18.827	6.652	32.056	57.352	82.541	107.619	132.587
COC(Cl)Cl	5788	114.953	C2H4Cl2O	dichloro(methoxy)methane	9	5	InChI=1S/C2H4Cl2O/c1-5-2(3)4/h2H,1H3	InChIKey=GRTGGSXWHGKRSB-UHFFFAOYSA-N	88.89	Pred	-77.77	Pred	N		2	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-190.088	-189.561	-162.82	-135.466	-107.782	-79.939	-52.045	-24.168	3.652	31.383	59.009	86.526	113.934	141.222
NNC(Cl)Cl	5789	114.957	CH4Cl2N2	(dichloromethyl)hydrazine	9	5	InChI=1S/CH4Cl2N2/c2-1(3)5-4/h1,5H,4H2	InChIKey=OBICXSSDSUCYGO-UHFFFAOYSA-N	146.77	Pred	-9.67	Pred	N		1	4	0	0	0	2	0	0	0	2	0	0	0	0	0	64.594	65.285	100.437	136.313	172.558	208.968	245.402	281.792	318.082	354.25	390.274	426.146	461.861	497.418
CNC(Cl)(F)(F)	5790	115.508	C2H4ClF2N	1-chloro-1,1-difluoro-N-methylmethanamine	10	6	InChI=1S/C2H4ClF2N/c1-6-2(3,4)5/h6H,1H3	InChIKey=LSKWBNGHZXQUDF-UHFFFAOYSA-N	36.98	Pred	-83.38	Pred	N		2	4	0	0	0	1	2	0	0	1	0	0	0	0	0	-393.721	-393.03	-357.846	-321.968	-285.719	-249.293	-212.819	-176.38	-140.012	-103.756	-67.634	-31.651	4.204	39.911
NC(Cl)(F)(CF)	5791	115.508	C2H4ClF2N	1-chloro-1,2-difluoroethan-1-amine	10	6	InChI=1S/C2H4ClF2N/c3-2(5,6)1-4/h1,6H2	InChIKey=NRMUYGDOBUGNBA-UHFFFAOYSA-N	57.26	Pred	-62.15	Pred	N		2	4	0	0	0	1	2	0	0	1	0	0	0	0	0	-376.083	-375.388	-340.149	-304.245	-267.995	-231.585	-195.137	-158.73	-122.401	-86.186	-50.103	-14.157	21.652	57.313
C(F)NC(Cl)(F)	5792	115.508	C2H4ClF2N	1-chloro-1-fluoro-N-(fluoromethyl)methanamine	10	6	InChI=1S/C2H4ClF2N/c3-2(5)6-1-4/h2,6H,1H2	InChIKey=UVNUAHBWTAKJBS-UHFFFAOYSA-N	61.3	Pred	-84.98	Pred	N		2	4	0	0	0	1	2	0	0	1	0	0	0	0	0	-357.402	-356.709	-321.39	-285.235	-248.623	-211.786	-174.867	-137.956	-101.105	-64.351	-27.722	8.782	45.143	81.376
NC(Cl)(C(F)F)	5793	115.508	C2H4ClF2N	1-chloro-2,2-difluoroethan-1-amine	10	6	InChI=1S/C2H4ClF2N/c3-1(6)2(4)5/h1-2H,6H2	InChIKey=FPQGSEXFVZJTJE-UHFFFAOYSA-N	65.85	Pred	-75.86	Pred	N		2	4	0	0	0	1	2	0	0	1	0	0	0	0	0	-390.223	-389.515	-353.728	-317.198	-280.267	-243.15	-205.965	-168.802	-131.714	-94.721	-57.857	-21.126	15.474	51.929
NC(F)(F)(CCl)	5794	115.508	C2H4ClF2N	2-chloro-1,1-difluoroethan-1-amine	10	6	InChI=1S/C2H4ClF2N/c3-1-2(4,5)6/h1,6H2	InChIKey=SHRIHIXPKYEMRA-UHFFFAOYSA-N	84.61	Pred	-54.17	Pred	N		2	4	0	0	0	1	2	0	0	1	0	0	0	0	0	-409.153	-408.457	-373.178	-337.211	-300.885	-264.395	-227.865	-191.373	-154.967	-118.669	-82.503	-46.478	-10.58	25.166
NC(F)(C(Cl)F)	5795	115.508	C2H4ClF2N	2-chloro-1,2-difluoroethan-1-amine	10	6	InChI=1S/C2H4ClF2N/c3-1(4)2(5)6/h1-2H,6H2	InChIKey=FSWKITFPQPNPRW-UHFFFAOYSA-N	65.85	Pred	-75.86	Pred	N		2	4	0	0	0	1	2	0	0	1	0	0	0	0	0	-366.917	-366.218	-330.723	-294.473	-257.821	-220.973	-184.061	-147.175	-110.355	-73.634	-37.043	-0.584	35.737	71.923
NC(C(Cl)(F)F)	5796	115.508	C2H4ClF2N	2-chloro-2,2-difluoroethan-1-amine	10	6	InChI=1S/C2H4ClF2N/c3-2(4,5)1-6/h1,6H2	InChIKey=SAOIWALCPKHWQI-UHFFFAOYSA-N	57.26	Pred	-62.15	Pred	N		2	4	0	0	0	1	2	0	0	1	0	0	0	0	0	-396.979	-396.297	-361.723	-326.474	-290.863	-255.084	-219.256	-183.464	-147.742	-112.132	-76.646	-41.296	-6.078	28.997
C(Cl)NC(F)(F)	5797	115.508	C2H4ClF2N	N-(chloromethyl)-1,1-difluoromethanamine	10	6	InChI=1S/C2H4ClF2N/c3-1-6-2(4)5/h2,6H,1H2	InChIKey=SZTHEYPSJVSUOM-UHFFFAOYSA-N	75.06	Pred	-80.97	Pred	N		2	4	0	0	0	1	2	0	0	1	0	0	0	0	0	-364.773	-364.09	-329.24	-293.573	-257.462	-221.136	-184.738	-148.349	-112.035	-75.814	-39.722	-3.761	32.061	67.742
NOC(Cl)Cl	5799	115.941	CH3Cl2NO	O-(dichloromethyl)hydroxylamine	8	5	InChI=1S/CH3Cl2NO/c2-1(3)5-4/h1H,4H2	InChIKey=KOKLJBMFLYACBE-UHFFFAOYSA-N	128.02	Pred	-30.35	Pred	N		1	3	0	0	0	2	0	0	0	1	1	0	0	0	0	-43.203	-42.634	-13.832	15.455	44.961	74.546	104.109	133.611	163.018	192.303	221.457	250.486	279.379	308.148
O=PC(F)(F)F	5800	115.979	CF3OP	oxo(trifluoromethyl)phosphane	6	6	InChI=1S/CF3OP/c2-1(3,4)6-5	InChIKey=QKENRGOGPFKTBK-UHFFFAOYSA-N	41.17	Pred	-95.6	Pred	N		1	0	0	0	0	0	3	0	0	0	1	1	0	0	0	-932.796	-932.576	-921.544	-910.664	-900.079	-889.846	-879.976	-870.488	-861.367	-852.6	-843.112	-829.824	-816.625	-803.94
O=P(C(F)F)O	5802	116.004	CH3F2O2P	(difluoromethyl)phosphinic acid	9	6	InChI=1S/CH3F2O2P/c2-1(3)6(4)5/h1,6H,(H,4,5)	InChIKey=LZZWRDRLEFPEGW-UHFFFAOYSA-N	153.77	Pred	-49.5	Pred	N		1	3	0	0	0	0	2	0	0	0	2	1	0	0	0	-905.897	-905.298	-874.669	-843.374	-811.756	-780	-748.206	-716.445	-684.754	-653.154	-620.581	-583.992	-547.277	-510.885
PC(CF)(F)F	5804	116.023	C2H4F3P	(1,1,2-trifluoroethyl)phosphane	10	6	InChI=1S/C2H4F3P/c3-1-2(4,5)6/h1,6H2	InChIKey=LRMRDTFLPWFTNR-UHFFFAOYSA-N	14.93	Pred	-115.12	Pred	N		2	4	0	0	0	0	3	0	0	0	0	1	0	0	0	-596.852	-596.311	-568.405	-539.635	-510.376	-480.857	-451.206	-421.526	-391.862	-362.253	-331.646	-296.985	-262.197	-227.707
PC(F)C(F)F	5805	116.023	C2H4F3P	(1,2,2-trifluoroethyl)phosphane	10	6	InChI=1S/C2H4F3P/c3-1(4)2(5)6/h1-2H,6H2	InChIKey=WVLYHBIQOUQMRE-UHFFFAOYSA-N	9.32	Pred	-132.97	Pred	N		2	4	0	0	0	0	3	0	0	0	0	1	0	0	0	-575.028	-574.469	-545.741	-516.076	-485.886	-455.407	-424.79	-394.129	-363.475	-332.871	-301.263	-265.612	-229.818	-194.325
PCC(F)(F)F	5806	116.023	C2H4F3P	(2,2,2-trifluoroethyl)phosphane	10	6	InChI=1S/C2H4F3P/c3-2(4,5)1-6/h1,6H2	InChIKey=CUPUMIKUQNWIBY-UHFFFAOYSA-N	14.93	Pred	-115.12	Pred	N		2	4	0	0	0	0	3	0	0	0	0	1	0	0	0	-634.178	-633.611	-604.379	-574.239	-543.603	-512.692	-481.652	-450.574	-419.51	-388.493	-356.48	-320.416	-284.219	-248.32
FCPC(F)F	5807	116.023	C2H4F3P	(difluoromethyl)(fluoromethyl)phosphane	10	6	InChI=1S/C2H4F3P/c3-1-6-2(4)5/h2,6H,1H2	InChIKey=FDPGQFCXYWZYDB-UHFFFAOYSA-N	2.31	Pred	-135.7	Pred	N		2	4	0	0	0	0	3	0	0	0	0	1	0	0	0	-572.439	-571.878	-543.136	-513.481	-483.312	-452.864	-422.272	-391.636	-361.001	-330.414	-298.824	-263.18	-227.4	-191.91
CPC(F)(F)F	5808	116.023	C2H4F3P	methyl(trifluoromethyl)phosphane	10	6	InChI=1S/C2H4F3P/c1-6-2(3,4)5/h6H,1H3	InChIKey=CJAPJZSKSLYRTC-UHFFFAOYSA-N	-8.64	Pred	-130.19	Pred	N		2	4	0	0	0	0	3	0	0	0	0	1	0	0	0	-664.531	-663.989	-636.191	-607.598	-578.566	-549.297	-519.917	-490.513	-461.132	-431.801	-401.47	-367.098	-332.587	-298.374
C(F)SC(F)(F)	5809	116.101	C2H3F3S	(difluoromethyl)(fluoromethyl)sulfane	9	6	InChI=1S/C2H3F3S/c3-1-6-2(4)5/h2H,1H2	InChIKey=FPIOUCIRMCUOFL-UHFFFAOYSA-N	34.41	Pred	-116.63	Pred	N		2	3	0	0	0	0	3	0	0	0	0	0	1	0	0	-537.225	-536.827	-516.431	-494.707	-472.3	-449.506	-426.474	-402.234	-373.049	-343.949	-314.959	-286.074	-257.3	-228.632
SC(F)(F)(CF)	5810	116.101	C2H3F3S	1,1,2-trifluoroethane-1-thiol	9	6	InChI=1S/C2H3F3S/c3-1-2(4,5)6/h6H,1H2	InChIKey=DXTSNKAVMJWEID-UHFFFAOYSA-N	39.76	Pred	-105.33	Pred	N		2	3	0	0	0	0	3	0	0	0	0	0	1	0	0	-586.092	-585.677	-564.475	-542.02	-518.926	-495.471	-471.803	-446.942	-417.136	-387.439	-357.847	-328.368	-299.008	-269.755
SC(F)(C(F)F)	5811	116.101	C2H3F3S	1,2,2-trifluoroethane-1-thiol	9	6	InChI=1S/C2H3F3S/c3-1(4)2(5)6/h1-2,6H	InChIKey=LOIOGJZURNOUDO-UHFFFAOYSA-N	34.33	Pred	-123.12	Pred	N		2	3	0	0	0	0	3	0	0	0	0	0	1	0	0	-572.675	-572.268	-551.368	-529.159	-506.292	-483.039	-459.57	-434.898	-405.28	-375.759	-346.347	-317.051	-287.864	-258.783
SC(C(F)(F)F)	5812	116.101	C2H3F3S	2,2,2-trifluoroethane-1-thiol	9	6	InChI=1S/C2H3F3S/c3-2(4,5)1-6/h6H,1H2	InChIKey=RYRLLAOLJVDVNN-UHFFFAOYSA-N	34.5	Exp	-105.33	Pred	N		2	3	0	0	0	0	3	0	0	0	0	0	1	0	0	-639.344	-638.915	-617.082	-593.978	-570.238	-546.131	-521.817	-496.303	-465.852	-435.501	-405.258	-375.137	-345.12	-315.214
CSC(F)(F)(F)	5813	116.101	C2H3F3S	methyl(trifluoromethyl)sulfane	9	6	InChI=1S/C2H3F3S/c1-6-2(3,4)5/h1H3	InChIKey=VRSDIWXVAUOVEA-UHFFFAOYSA-N	23.88	Pred	-110.99	Pred	N		2	3	0	0	0	0	3	0	0	0	0	0	1	0	0	-625.311	-624.908	-604.251	-582.394	-559.932	-537.129	-514.131	-489.941	-460.822	-431.806	-402.901	-374.109	-345.431	-316.864
F[Si](CF)(O)F	5814	116.114	CH3F3OSi	difluoro(fluoromethyl)silanol	9	6	InChI=1S/CH3F3OSi/c2-1-6(3,4)5/h5H,1H2	InChIKey=BHRSCQFZOQRWLP-UHFFFAOYSA-N	49.41	Pred	-93.24	Pred	N		1	3	0	0	0	0	3	0	0	0	1	0	0	0	1	-1267.426	-1266.882	-1239.191	-1211.12	-1182.887	-1154.613	-1126.365	-1098.191	-1070.106	-1042.121	-1014.256	-986.494	-958.836	-931.285
F[Si](F)(OC)F	5815	116.114	CH3F3OSi	trifluoro(methoxy)silane	9	6	InChI=1S/CH3F3OSi/c1-5-6(2,3)4/h1H3	InChIKey=RIUPFSSMDYFUGA-UHFFFAOYSA-N	-27.17	Pred	-134.89	Pred	N		1	3	0	0	0	0	3	0	0	0	1	0	0	0	1	-1383.685	-1383.117	-1354.463	-1325.34	-1295.977	-1266.513	-1237.033	-1207.591	-1178.213	-1148.92	-1119.722	-1090.621	-1061.611	-1032.7
C\1=C\C=C/SS/1	5816	116.196	C4H4S2	1,2-dithiine	10	6	InChI=1S/C4H4S2/c1-2-4-6-5-3-1/h1-4H	InChIKey=RIYVKHUVXPAOPS-UHFFFAOYSA-N	175.47	Pred	9.26	Pred	N		4	4	0	0	0	0	0	0	0	0	0	0	2	0	0	162.481	162.54	166.254	172.197	179.323	187.212	195.629	206.597	227.612	248.608	269.564	290.477	311.341	332.146
C1=CSC=CS1	5817	116.196	C4H4S2	1,4-dithiine	10	6	InChI=1S/C4H4S2/c1-2-6-4-3-5-1/h1-4H	InChIKey=AKAIWNDBVZJOAJ-UHFFFAOYSA-N	175.47	Pred	9.26	Pred	N		4	4	0	0	0	0	0	0	0	0	0	0	2	0	0	158.197	158.26	162.178	168.256	175.464	183.394	191.818	202.771	223.745	244.687	265.585	286.423	307.2	327.92
C=C1S\C=C/S1	5818	116.196	C4H4S2	2-methylene-1,3-dithiole	10	6	InChI=1S/C4H4S2/c1-4-5-2-3-6-4/h2-3H,1H2	InChIKey=NBNMBFBYRFDTMS-UHFFFAOYSA-N	165.46	Pred	14.55	Pred	N		4	4	0	0	0	0	0	0	0	0	0	0	2	0	0	159.239	159.298	163.078	168.992	176.012	183.741	191.964	202.704	223.46	244.189	264.863	285.48	306.042	326.542
C=C1C=CSS1	5819	116.196	C4H4S2	3-methylene-3H-1,2-dithiole	10	6	InChI=1S/C4H4S2/c1-4-2-3-5-6-4/h2-3H,1H2	InChIKey=UFENVNABCRWIRV-UHFFFAOYSA-N	165.46	Pred	14.55	Pred	N		4	4	0	0	0	0	0	0	0	0	0	0	2	0	0	162.687	162.738	166.142	171.744	178.515	186.034	194.073	204.66	225.281	245.891	266.457	286.978	307.445	327.858
SC1=CC=CS1	5820	116.196	C4H4S2	thiophene-2-thiol	10	6	InChI=1S/C4H4S2/c5-4-2-1-3-6-4/h1-3,5H	InChIKey=SWEDAZLCYJDAGW-UHFFFAOYSA-N	186.37	Pred	-0.04	Pred	Y	(Swiegers and Pretorius 2005)	4	4	0	0	0	0	0	0	0	0	0	0	2	0	0	134.652	134.712	138.426	144.357	151.453	159.285	167.627	178.499	199.398	220.263	241.078	261.838	282.542	303.182
SC1=CSC=C1	5821	116.196	C4H4S2	thiophene-3-thiol	10	6	InChI=1S/C4H4S2/c5-4-1-2-6-3-4/h1-3,5H	InChIKey=VSGXHZUTTFLSBC-UHFFFAOYSA-N	186.37	Pred	-0.04	Pred	N		4	4	0	0	0	0	0	0	0	0	0	0	2	0	0	134.373	134.426	138.072	143.919	150.913	158.637	166.861	177.608	198.372	219.107	239.787	260.407	280.973	301.468
C(Cl)(F)=C(F)(F)	5823	116.467	C2ClF3	1-chloro-1,2,2-trifluoroethene	6	6	InChI=1S/C2ClF3/c3-1(4)2(5)6	InChIKey=UUAGAQFQZIEFAH-UHFFFAOYSA-N	-27.8	Exp	-158	Exp	N		2	0	0	0	0	1	3	0	0	0	0	0	0	0	0	-500.112	-499.903	-489.531	-479.209	-468.912	-458.643	-448.393	-438.17	-427.96	-417.775	-407.61	-397.465	-387.335	-377.227
C(Cl)OC(F)(F)	5825	116.492	C2H3ClF2O	(chloromethoxy)difluoromethane	9	6	InChI=1S/C2H3ClF2O/c3-1-6-2(4)5/h2H,1H2	InChIKey=SRNVXGLRJRFFOZ-UHFFFAOYSA-N	54.02	Pred	-102.32	Pred	N		2	3	0	0	0	1	2	0	0	0	1	0	0	0	0	-579.163	-578.588	-549.454	-519.711	-489.642	-459.423	-429.153	-398.906	-368.719	-338.614	-308.613	-278.714	-248.926	-219.252
OC(Cl)(F)(CF)	5826	116.492	C2H3ClF2O	1-chloro-1,2-difluoroethan-1-ol	9	6	InChI=1S/C2H3ClF2O/c3-2(5,6)1-4/h6H,1H2	InChIKey=RHLNWNRHKOCOIQ-UHFFFAOYSA-N	64.97	Pred	-71.12	Pred	N		2	3	0	0	0	1	2	0	0	0	1	0	0	0	0	-602.148	-601.579	-572.784	-543.539	-514.074	-484.523	-454.965	-425.466	-396.044	-366.718	-337.511	-308.413	-279.434	-250.57
OC(Cl)(C(F)F)	5827	116.492	C2H3ClF2O	1-chloro-2,2-difluoroethan-1-ol	9	6	InChI=1S/C2H3ClF2O/c3-1(6)2(4)5/h1-2,6H	InChIKey=GEIJSUNHFIHUTE-UHFFFAOYSA-N	85.05	Pred	-81.47	Pred	N		2	3	0	0	0	1	2	0	0	0	1	0	0	0	0	-584.844	-584.269	-555.182	-525.612	-495.792	-465.877	-435.951	-406.068	-376.259	-346.552	-316.947	-287.462	-258.085	-228.825
OC(F)(F)(CCl)	5828	116.492	C2H3ClF2O	2-chloro-1,1-difluoroethan-1-ol	9	6	InChI=1S/C2H3ClF2O/c3-1-2(4,5)6/h6H,1H2	InChIKey=CCZKGYUURJYYBO-UHFFFAOYSA-N	92.02	Pred	-63.23	Pred	N		2	3	0	0	0	1	2	0	0	0	1	0	0	0	0	-648.416	-647.839	-618.642	-588.977	-559.078	-529.095	-499.112	-469.179	-439.327	-409.575	-379.934	-350.412	-320.993	-291.704
OC(F)(C(Cl)F)	5829	116.492	C2H3ClF2O	2-chloro-1,2-difluoroethan-1-ol	9	6	InChI=1S/C2H3ClF2O/c3-1(4)2(5)6/h1-2,6H	InChIKey=DWTOPCQBAPEZJF-UHFFFAOYSA-N	85.05	Pred	-81.47	Pred	N		2	3	0	0	0	1	2	0	0	0	1	0	0	0	0	-581.621	-581.059	-552.599	-523.65	-494.462	-465.173	-435.868	-406.615	-377.438	-348.352	-319.382	-290.528	-261.777	-233.15
OC(C(Cl)(F)F)	5830	116.492	C2H3ClF2O	2-chloro-2,2-difluoroethan-1-ol	9	6	InChI=1S/C2H3ClF2O/c3-2(4,5)1-6/h6H,1H2	InChIKey=KWSLNKPYNZTHLJ-UHFFFAOYSA-N	84.69	Pred	-65.37	Pred	N		2	3	0	0	0	1	2	0	0	0	1	0	0	0	0	-608.832	-608.269	-579.809	-550.904	-521.781	-492.573	-463.359	-434.199	-405.115	-376.124	-347.249	-318.489	-289.837	-261.306
COC(Cl)(F)(F)	5831	116.492	C2H3ClF2O	chlorodifluoro(methoxy)methane	9	6	InChI=1S/C2H3ClF2O/c1-6-2(3,4)5/h1H3	InChIKey=WMKAJZZKLBYUDI-UHFFFAOYSA-N	14.82	Pred	-105.06	Pred	N		2	3	0	0	0	1	2	0	0	0	1	0	0	0	0	-602.977	-602.418	-574.197	-545.504	-516.583	-487.574	-458.554	-429.589	-400.702	-371.91	-343.235	-314.678	-286.232	-257.906
C(F)OC(Cl)(F)	5832	116.492	C2H3ClF2O	chlorofluoro(fluoromethoxy)methane	9	6	InChI=1S/C2H3ClF2O/c3-2(5)6-1-4/h2H,1H2	InChIKey=FRUYOIWNNUWQNS-UHFFFAOYSA-N	39.86	Pred	-106.46	Pred	N		2	3	0	0	0	1	2	0	0	0	1	0	0	0	0	-556.556	-555.979	-526.692	-496.813	-466.623	-436.294	-405.928	-375.585	-345.312	-315.124	-285.039	-255.068	-225.202	-195.453
NNC(Cl)(F)(F)	5833	116.496	CH3ClF2N2	(chlorodifluoromethyl)hydrazine	9	6	InChI=1S/CH3ClF2N2/c2-1(3,4)6-5/h6H,5H2	InChIKey=UKCOENKFNDWJQR-UHFFFAOYSA-N	79.16	Pred	-35.06	Pred	N		1	3	0	0	0	1	2	0	0	2	0	0	0	0	0	-297.079	-296.328	-258.482	-220.042	-181.315	-142.484	-103.651	-64.896	-26.248	12.269	50.631	88.836	126.896	164.798
ClC#CC1=CS1	5834	116.562	C4HClS	2-(chloroethynyl)thiirene	7	6	InChI=1S/C4HClS/c5-2-1-4-3-6-4/h3H	InChIKey=DXHSMISBTCQMAQ-UHFFFAOYSA-N	153.46	Pred	9.61	Pred	N		4	1	0	0	0	1	0	0	0	0	0	0	1	0	0	442.656	442.458	432.646	423.502	414.709	406.181	397.874	390.843	388.85	386.9	384.973	383.077	381.216	379.377
ClC(S1)=C1C#C	5835	116.562	C4HClS	2-chloro-3-ethynylthiirene	7	6	InChI=1S/C4HClS/c1-2-3-4(5)6-3/h1H	InChIKey=UUSRFEKAESLBDL-UHFFFAOYSA-N	143.3	Pred	17	Pred	N		4	1	0	0	0	1	0	0	0	0	0	0	1	0	0	436.093	435.896	426.258	417.281	408.647	400.268	392.11	385.214	383.371	381.553	379.764	378.006	376.277	374.578
ClC(P)Cl	5839	116.909	CH3Cl2P	(dichloromethyl)phosphane	7	4	InChI=1S/CH3Cl2P/c2-1(3)4/h1H,4H2	InChIKey=AWYDVYYDVPFOMZ-UHFFFAOYSA-N	100.86	Pred	-75.34	Pred	N		1	3	0	0	0	2	0	0	0	0	0	1	0	0	0	13.976	14.274	29.807	45.942	62.406	79.038	95.757	112.502	129.239	145.953	163.695	185.525	207.531	229.273
C(C(Cl)(Cl)F)	5840	116.944	C2H3Cl2F	1,1-dichloro-1-fluoroethane	8	5	InChI=1S/C2H3Cl2F/c1-2(3,4)5/h1H3	InChIKey=FRCHKSNAZZFGCA-UHFFFAOYSA-N	32	Exp	-103.5	Exp	N		2	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-276.507	-276.08	-254.568	-232.644	-210.502	-188.245	-165.957	-143.684	-121.449	-99.276	-77.175	-55.158	-33.216	-11.357
C(F)(C(Cl)Cl)	5841	116.944	C2H3Cl2F	1,1-dichloro-2-fluoroethane	8	5	InChI=1S/C2H3Cl2F/c3-2(4)1-5/h2H,1H2	InChIKey=RGZHHTKDHXSAQQ-UHFFFAOYSA-N	65.49	Pred	-95.43	Pred	N		2	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-255.455	-255.04	-233.821	-212.045	-189.956	-167.692	-145.361	-123.018	-100.695	-78.419	-56.213	-34.075	-12.011	9.971
C(Cl)(C(Cl)F)	5842	116.944	C2H3Cl2F	1,2-dichloro-1-fluoroethane	8	5	InChI=1S/C2H3Cl2F/c3-1-2(4)5/h2H,1H2	InChIKey=NDKGUMMLYBINOC-UHFFFAOYSA-N	73.7	Exp	-60	Exp	N		2	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-255.455	-255.04	-233.82	-212.045	-189.959	-167.716	-145.398	-123.07	-100.771	-78.517	-56.332	-34.214	-12.178	9.781
SC(Cl)Cl	5843	116.987	CH2Cl2S	dichloromethanethiol	6	4	InChI=1S/CH2Cl2S/c2-1(3)4/h1,4H	InChIKey=KJTJSBGBHDESSB-UHFFFAOYSA-N	122.86	Pred	-66.38	Pred	N		1	2	0	0	0	2	0	0	0	0	0	0	1	0	0	-22.629	-22.477	-14.374	-5.286	4.27	14.094	24.084	35.269	51.394	67.451	83.424	99.324	115.155	130.907
N#C\C=C(/S)S	5844	117.184	C3H3NS2	3,3-dimercaptoacrylonitrile	9	6	InChI=1S/C3H3NS2/c4-2-1-3(5)6/h1,5-6H	InChIKey=KKCUOUDXRDUYPW-UHFFFAOYSA-N	242.84	Pred	-1.29	Pred	N		3	3	0	0	0	0	0	0	0	1	0	0	2	0	0	196.499	196.553	199.93	205.069	211.071	217.609	224.514	233.851	253.131	272.326	291.423	310.43	329.352	348.19
C#CSC(=S)N	5845	117.184	C3H3NS2	ethynyl carbamodithioate	9	6	InChI=1S/C3H3NS2/c1-2-6-3(4)5/h1H,(H2,4,5)	InChIKey=FVWLUMYONXGLCV-UHFFFAOYSA-N	210.66	Pred	30.45	Pred	N		3	3	0	0	0	0	0	0	0	1	0	0	2	0	0	319.118	319.165	322.115	326.83	332.413	338.542	345.04	353.979	372.877	391.698	410.429	429.078	447.646	466.141
N#CC(=S)SC	5846	117.184	C3H3NS2	methyl carbonocyanidodithioate	9	6	InChI=1S/C3H3NS2/c1-6-3(5)2-4/h1H3	InChIKey=MFNPENJMDOIONN-UHFFFAOYSA-N	229.81	Pred	24.53	Pred	N		3	3	0	0	0	0	0	0	0	1	0	0	2	0	0	241.616	241.664	244.778	249.747	255.631	262.092	268.94	278.226	297.481	316.653	335.735	354.732	373.641	392.477
S=C1/N=C\CS1	5847	117.184	C3H3NS2	thiazole-2(5H)-thione	9	6	InChI=1S/C3H3NS2/c5-3-4-1-2-6-3/h1H,2H2	InChIKey=AXYQBXNMZBBTID-UHFFFAOYSA-N	251.69	Pred	54.72	Pred	N		3	3	0	0	0	0	0	0	0	1	0	0	2	0	0	228.711	228.819	234.891	243.108	252.405	262.369	272.78	285.663	308.53	331.332	354.051	376.696	399.259	421.743
SC1=NC=CS1	5848	117.184	C3H3NS2	thiazole-2-thiol	9	6	InChI=1S/C3H3NS2/c5-3-4-1-2-6-3/h1-2H,(H,4,5)	InChIKey=OCVLSHAVSIYKLI-UHFFFAOYSA-N	195.89	Pred	22.16	Pred	N		3	3	0	0	0	0	0	0	0	1	0	0	2	0	0	173.328	173.438	179.609	187.855	197.129	207.036	217.362	230.148	252.905	275.584	298.174	320.68	343.098	365.433
S=C/1CS\C=N\1	5849	117.184	C3H3NS2	thiazole-4(5H)-thione	9	6	InChI=1S/C3H3NS2/c5-3-1-6-2-4-3/h2H,1H2	InChIKey=HVOMZNUEIIDPOH-UHFFFAOYSA-N	251.69	Pred	54.72	Pred	N		3	3	0	0	0	0	0	0	0	1	0	0	2	0	0	234.53	234.635	240.75	248.995	258.317	268.302	278.718	291.604	314.471	337.265	359.973	382.603	405.156	427.617
Sc1ncsc1	5850	117.184	C3H3NS2	thiazole-4-thiol	9	6	InChI=1S/C3H3NS2/c5-3-1-6-2-4-3/h1-2,5H	InChIKey=ZDWVOYRAWVKGHA-UHFFFAOYSA-N	195.89	Pred	22.16	Pred	N		3	3	0	0	0	0	0	0	0	1	0	0	2	0	0	174.596	174.704	180.968	189.303	198.664	208.655	219.067	231.932	254.763	277.517	300.183	322.763	345.25	367.662
S=C1C\N=C/S1	5851	117.184	C3H3NS2	thiazole-5(4H)-thione	9	6	InChI=1S/C3H3NS2/c5-3-1-4-2-6-3/h2H,1H2	InChIKey=HCIWYOYBZDMBNJ-UHFFFAOYSA-N	251.69	Pred	54.72	Pred	N		3	3	0	0	0	0	0	0	0	1	0	0	2	0	0	229.468	229.58	235.783	244.139	253.588	263.71	274.286	287.336	310.372	333.348	356.243	379.063	401.795	424.46
Sc1scnc1	5852	117.184	C3H3NS2	thiazole-5-thiol	9	6	InChI=1S/C3H3NS2/c5-3-1-4-2-6-3/h1-2,5H	InChIKey=PKXGJLZKCTVTDR-UHFFFAOYSA-N	195.89	Pred	22.16	Pred	N		3	3	0	0	0	0	0	0	0	1	0	0	2	0	0	184.719	184.826	190.917	199.063	208.237	218.043	228.26	240.936	263.583	286.152	308.634	331.023	353.328	375.555
NOC(F)(F)Cl	5853	117.48	CH2ClF2NO	O-(chlorodifluoromethyl)hydroxylamine	8	6	InChI=1S/CH2ClF2NO/c2-1(3,4)6-5/h5H2	InChIKey=RPVOPRJTPGTABE-UHFFFAOYSA-N	58.25	Pred	-56.38	Pred	N		1	2	0	0	0	1	2	0	0	1	1	0	0	0	0	-454.653	-454	-421.146	-387.899	-354.485	-321.03	-287.619	-254.281	-221.053	-187.946	-154.97	-122.121	-89.401	-56.804
NC(Cl)(Cl)(F)	5856	117.932	CH2Cl2FN	dichlorofluoromethanamine	7	5	InChI=1S/CH2Cl2FN/c2-1(3,4)5/h5H2	InChIKey=VMVVFKCTDYKCQS-UHFFFAOYSA-N	69.7	Pred	-49.49	Pred	N		1	2	0	0	0	2	1	0	0	1	0	0	0	0	0	-224.865	-224.384	-199.958	-175.319	-150.616	-125.91	-101.262	-76.691	-52.211	-27.827	-3.551	20.621	44.698	68.672
F[Si](F)(CF)F	5859	118.106	CH2F4Si	trifluoro(fluoromethyl)silane	8	6	InChI=1S/CH2F4Si/c2-1-6(3,4)5/h1H2	InChIKey=NVMHZKROPXJWJO-UHFFFAOYSA-N	-54.3	Pred	-153.64	Pred	N		1	2	0	0	0	0	4	0	0	0	0	0	0	0	1	-1334.332	-1333.887	-1311.249	-1288.274	-1265.133	-1241.936	-1218.732	-1195.565	-1172.451	-1149.394	-1126.407	-1103.494	-1080.642	-1057.864
C1=CSC(=O)S1	5860	118.168	C3H2OS2	1,3-dithiol-2-one	8	6	InChI=1S/C3H2OS2/c4-3-5-1-2-6-3/h1-2H	InChIKey=FWLLWHCFLMXGDG-UHFFFAOYSA-N	207.86	Pred	28.14	Pred	N		3	2	0	0	0	0	0	0	0	0	1	0	2	0	0	-9.997	-9.966	-7.751	-3.739	1.156	6.615	12.473	20.785	39.088	57.344	75.538	93.687	111.776	129.827
C1=CSSC1=O	5861	118.168	C3H2OS2	3H-1,2-dithiol-3-one	8	6	InChI=1S/C3H2OS2/c4-3-1-2-5-6-3/h1-2H	InChIKey=SXUYADQBBAAFOO-UHFFFAOYSA-N	207.86	Pred	28.14	Pred	N		3	2	0	0	0	0	0	0	0	0	1	0	2	0	0	-2.69	-2.669	-0.866	2.799	7.396	12.596	18.222	26.324	44.431	62.499	80.523	98.495	116.43	134.32
SC1=CSN=N1	5862	118.172	C2H2N2S2	1,2,3-thiadiazole-4-thiol	8	6	InChI=1S/C2H2N2S2/c5-2-1-6-4-3-2/h1,5H	InChIKey=JJJPTTANZGDADF-UHFFFAOYSA-N	247.55	Pred	54.49	Pred	N		2	2	0	0	0	0	0	0	0	2	0	0	2	0	0	275.3	275.455	283.822	294.12	305.339	317.096	329.201	343.699	368.121	392.429	416.613	440.685	464.656	488.519
S=C\1SN/N=C/1	5863	118.172	C2H2N2S2	1,2,3-thiadiazole-5(2H)-thione	8	6	InChI=1S/C2H2N2S2/c5-2-1-3-4-6-2/h1,4H	InChIKey=QFCSRTHGBBTPLC-UHFFFAOYSA-N	320.36	Pred	102.87	Pred	N		2	2	0	0	0	0	0	0	0	2	0	0	2	0	0	323.034	323.183	331.381	341.559	352.696	364.396	376.46	390.942	415.361	439.672	463.875	487.97	511.964	535.867
S=C1\N=C/NS1	5864	118.172	C2H2N2S2	1,2,4-thiadiazole-5(2H)-thione	8	6	InChI=1S/C2H2N2S2/c5-2-3-1-4-6-2/h1H,(H,3,4,5)	InChIKey=CZLFQZFHKUHTMS-UHFFFAOYSA-N	357.13	Pred	118.98	Pred	N		2	2	0	0	0	0	0	0	0	2	0	0	2	0	0	258.727	258.876	266.878	276.815	287.685	299.111	310.891	325.076	349.192	373.201	397.097	420.882	444.572	468.154
SC1=NN=CS1	5865	118.172	C2H2N2S2	1,3,4-thiadiazole-2-thiol	8	6	InChI=1S/C2H2N2S2/c5-2-4-3-1-6-2/h1H,(H,4,5)	InChIKey=JLAMDELLBBZOOX-UHFFFAOYSA-N	247.55	Pred	54.49	Pred	N		2	2	0	0	0	0	0	0	0	2	0	0	2	0	0	264.489	264.643	273.036	283.355	294.583	306.34	318.43	332.908	357.303	381.582	405.733	429.766	453.692	477.509
C(=NC(=S)N)=S	5866	118.172	C2H2N2S2	carbamothioyl isothiocyanate	8	6	InChI=1S/C2H2N2S2/c3-2(6)4-1-5/h(H2,3,6)	InChIKey=TWTASDFBNUMCSB-UHFFFAOYSA-N	272.18	Pred	63.92	Pred	N		2	2	0	0	0	0	0	0	0	2	0	0	2	0	0	229.955	230.064	236.062	243.833	252.454	261.593	271.072	282.96	304.776	326.487	348.091	369.593	390.993	412.304
S(SC=C)C=C	5869	118.212	C4H6S2	1,2-divinyldisulfane	12	6	InChI=1S/C4H6S2/c1-3-5-6-4-2/h3-4H,1-2H2	InChIKey=JEQYWIBQETUPEM-UHFFFAOYSA-N	155.57	Pred	-47.93	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	2	0	0	196.119	196.354	209.023	224.079	240.403	257.527	275.182	295.355	325.537	355.648	385.666	415.58	445.385	475.07
CSSC(C#C)	5870	118.212	C4H6S2	1-methyl-2-(prop-2-yn-1-yl)disulfane	12	6	InChI=1S/C4H6S2/c1-3-4-6-5-2/h1H,4H2,2H3	InChIKey=ZOKHVYJOFKELMV-UHFFFAOYSA-N	166.39	Pred	-19.53	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	2	0	0	223.229	223.394	232.469	243.824	256.365	269.655	283.432	299.709	325.968	352.15	378.231	404.195	430.038	455.772
S1C[C@@H]1[C@@H]2SC2	5871	118.212	C4H6S2	2,2'-bithiirane	12	6	InChI=1S/C4H6S2/c1-3(5-1)4-2-6-4/h3-4H,1-2H2	InChIKey=SUJKJZIKQSNVTC-UHFFFAOYSA-N	161.47	Pred	16.54	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	2	0	0	232.758	233.045	248.429	266.427	285.802	306.028	326.806	350.119	383.44	416.691	449.845	482.889	515.819	548.635
S1/C=C\SCC1	5872	118.212	C4H6S2	2,3-dihydro-1,4-dithiine	12	6	InChI=1S/C4H6S2/c1-2-6-4-3-5-1/h1-2H,3-4H2	InChIKey=FLVUYLNVCUGFGX-UHFFFAOYSA-N	172.7	Pred	8.07	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	2	0	0	113.713	114.014	130.157	148.912	169.045	190.031	211.576	235.657	269.75	303.778	337.711	371.532	405.245	438.834
S1C(SCC1)=C	5873	118.212	C4H6S2	2-methylene-1,3-dithiolane	12	6	InChI=1S/C4H6S2/c1-4-5-2-3-6-4/h1-3H2	InChIKey=YIKPJSQNULCKHB-UHFFFAOYSA-N	162.64	Pred	13.35	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	2	0	0	116.882	117.172	132.778	150.916	170.396	190.703	211.554	234.936	268.317	301.631	334.849	367.952	400.941	433.813
S\1SCC/C=C/1	5874	118.212	C4H6S2	3,4-dihydro-1,2-dithiine	12	6	InChI=1S/C4H6S2/c1-2-4-6-5-3-1/h1,3H,2,4H2	InChIKey=KRXAVBPUAIKSFF-UHFFFAOYSA-N	172.7	Pred	8.07	Pred	Y	(Zoghbi et al. 1984)	4	6	0	0	0	0	0	0	0	0	0	0	2	0	0	110.902	111.194	126.894	145.265	165.073	185.782	207.079	230.947	264.836	298.681	332.443	366.112	399.67	433.126
CC1=C(C)SS1	5875	118.212	C4H6S2	3,4-dimethyl-1,2-dithiete	12	6	InChI=1S/C4H6S2/c1-3-4(2)6-5-3/h1-2H3	InChIKey=LGCIOZYTJXEIDO-UHFFFAOYSA-N	169.68	Pred	23.23	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	2	0	0	123.67	123.927	137.577	153.711	171.177	189.488	208.357	229.761	261.185	292.548	323.823	354.99	386.056	417.001
S\1SC(/C=C/1)C	5876	118.212	C4H6S2	3-methyl-3H-1,2-dithiole	12	6	InChI=1S/C4H6S2/c1-4-2-3-5-6-4/h2-4H,1H3	InChIKey=NKTXJFKBFZWDLD-UHFFFAOYSA-N	164.58	Pred	5.34	Pred	Y	(Irwin et al. 2012)	4	6	0	0	0	0	0	0	0	0	0	0	2	0	0	106.949	107.224	122.019	139.412	158.197	177.849	198.076	220.855	253.654	286.396	319.059	351.615	384.067	416.4
C1\C=C/SCS1	5877	118.212	C4H6S2	4H-1,3-dithiine	12	6	InChI=1S/C4H6S2/c1-2-5-4-6-3-1/h1-2H,3-4H2	InChIKey=FSCYPXBTOHREPQ-UHFFFAOYSA-N	172.7	Pred	8.07	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	2	0	0	128.787	129.077	144.474	162.46	181.815	202.017	222.766	246.052	279.345	312.569	345.695	378.711	411.612	444.4
S/1SCC(=C\1)\C	5878	118.212	C4H6S2	4-methyl-3H-1,2-dithiole	12	6	InChI=1S/C4H6S2/c1-4-2-5-6-3-4/h2H,3H2,1H3	InChIKey=UHYMACQSUPLYEZ-UHFFFAOYSA-N	168.94	Pred	14.99	Pred	Y	(Irwin et al. 2012)	4	6	0	0	0	0	0	0	0	0	0	0	2	0	0	95.566	95.833	110.27	127.29	145.697	164.967	184.81	207.205	239.613	271.972	304.242	336.407	368.469	400.421
S\1SC/C=C/1C	5879	118.212	C4H6S2	5-methyl-3H-1,2-dithiole	12	6	InChI=1S/C4H6S2/c1-4-2-3-5-6-4/h2H,3H2,1H3	InChIKey=ZCSKFDIEYBVILK-UHFFFAOYSA-N	168.94	Pred	14.99	Pred	Y	(Irwin et al. 2012)	4	6	0	0	0	0	0	0	0	0	0	0	2	0	0	92.763	93.034	107.69	124.999	143.736	163.373	183.608	206.406	239.243	272.036	304.75	337.364	369.876	402.283
C(=CS)C=CS	5880	118.212	C4H6S2	buta-1,3-diene-1,4-dithiol	12	6	InChI=1S/C4H6S2/c5-3-1-2-4-6/h1-6H	InChIKey=DBBTXVMUAMKPJT-UHFFFAOYSA-N	196.74	Pred	-37.17	Pred	N		4	6	0	0	0	0	0	0	0	0	0	0	2	0	0	150.136	150.403	164.708	181.381	199.306	218.012	237.23	258.96	290.681	322.325	353.862	385.29	416.594	447.775
PC(F)(Cl)F	5881	118.448	CH2ClF2P	(chlorodifluoromethyl)phosphane	7	5	InChI=1S/CH2ClF2P/c2-1(3,4)5/h5H2	InChIKey=USWCRWCJQJAQFQ-UHFFFAOYSA-N	28.08	Pred	-102.25	Pred	N		1	2	0	0	0	1	2	0	0	0	0	1	0	0	0	-409.029	-408.674	-390.371	-371.642	-352.701	-333.66	-314.579	-295.504	-276.45	-257.433	-237.396	-213.278	-188.989	-164.943
C(F)(C(Cl)(F)F)	5882	118.483	C2H2ClF3	1-chloro-1,1,2-trifluoroethane	8	6	InChI=1S/C2H2ClF3/c3-2(5,6)1-4/h1H2	InChIKey=HILNUELUDBMBJQ-UHFFFAOYSA-N	-11.02	Pred	-123.42	Pred	N		2	2	0	0	0	1	3	0	0	0	0	0	0	0	0	-627.869	-627.402	-603.772	-579.756	-555.529	-531.208	-506.856	-482.524	-458.237	-434.008	-409.858	-385.78	-361.776	-337.853
C(Cl)(F)(C(F)F)	5883	118.483	C2H2ClF3	1-chloro-1,2,2-trifluoroethane	8	6	InChI=1S/C2H2ClF3/c3-1(4)2(5)6/h1-2H	InChIKey=FWAQVJAOVDYHAF-UHFFFAOYSA-N	17	Exp	-136.9	Pred	N		2	2	0	0	0	1	3	0	0	0	0	0	0	0	0	-635.589	-635.161	-613.485	-591.383	-569.055	-546.619	-524.15	-501.694	-479.284	-456.928	-434.652	-412.447	-390.318	-368.269
C(Cl)(C(F)(F)F)	5884	118.483	C2H2ClF3	2-chloro-1,1,1-trifluoroethane	8	6	InChI=1S/C2H2ClF3/c3-1-2(4,5)6/h1H2	InChIKey=CYXIKYKBLDZZNW-UHFFFAOYSA-N	6.1	Exp	-105.5	Exp	N		2	2	0	0	0	1	3	0	0	0	0	0	0	0	0	-679.41	-678.945	-655.596	-631.845	-607.888	-583.83	-559.756	-535.698	-511.681	-487.732	-463.854	-440.049	-416.324	-392.679
ClC(PC#C)=C	5885	118.5	C4H4ClP	(1-chlorovinyl)(ethynyl)phosphane	10	6	InChI=1S/C4H4ClP/c1-3-6-4(2)5/h1,6H,2H2	InChIKey=NRSVKHJBHRKPIU-UHFFFAOYSA-N	100.41	Pred	-58.59	Pred	N		4	4	0	0	0	1	0	0	0	0	0	1	0	0	0	277.626	277.801	287.046	296.814	306.893	317.184	327.604	338.109	348.666	359.245	370.904	386.687	402.683	418.462
ClC=CPC#C	5886	118.5	C4H4ClP	(2-chlorovinyl)(ethynyl)phosphane	10	6	InChI=1S/C4H4ClP/c1-2-6-4-3-5/h1,3-4,6H	InChIKey=LXWRXCZHQMZWLU-UHFFFAOYSA-N	115.96	Pred	-48.73	Pred	N		4	4	0	0	0	1	0	0	0	0	0	1	0	0	0	249.186	249.361	258.65	268.512	278.715	289.154	299.743	310.426	321.169	331.937	343.788	359.775	375.967	391.944
C=CPC#CCl	5887	118.5	C4H4ClP	(chloroethynyl)(vinyl)phosphane	10	6	InChI=1S/C4H4ClP/c1-2-6-4-3-5/h2,6H,1H2	InChIKey=VLJRCZGLBIGLFW-UHFFFAOYSA-N	115.74	Pred	-17.57	Pred	N		4	4	0	0	0	1	0	0	0	0	0	1	0	0	0	274.053	274.223	283.124	292.599	302.432	312.51	322.752	333.092	343.506	353.952	365.49	381.16	397.053	412.723
ClC#CP1CC1	5888	118.5	C4H4ClP	1-(chloroethynyl)phosphirane	10	6	InChI=1S/C4H4ClP/c5-1-2-6-3-4-6/h3-4H2	InChIKey=PKBPPQUNGDYQTA-UHFFFAOYSA-N	126.95	Pred	-1.25	Pred	N		4	4	0	0	0	1	0	0	0	0	0	1	0	0	0	327.372	327.571	338.1	349.29	360.873	372.728	384.757	396.894	409.103	421.349	434.689	452.161	469.858	487.342
C#CP1C(Cl)C1	5889	118.5	C4H4ClP	2-chloro-1-ethynylphosphirane	10	6	InChI=1S/C4H4ClP/c1-2-6-3-4(6)5/h1,4H,3H2	InChIKey=KAUWPERXSRKZNG-UHFFFAOYSA-N	126.26	Pred	-33.14	Pred	N		4	4	0	0	0	1	0	0	0	0	0	1	0	0	0	327.792	327.993	338.535	349.69	361.205	372.955	384.848	396.841	408.891	420.968	434.127	451.418	468.926	486.21
ClC1=CC=CP1	5890	118.5	C4H4ClP	2-chloro-1H-phosphole	10	6	InChI=1S/C4H4ClP/c5-4-2-1-3-6-4/h1-3,6H	InChIKey=SGQHXLUPVQELGS-UHFFFAOYSA-N	117.58	Pred	-52.85	Pred	N		4	4	0	0	0	1	0	0	0	0	0	1	0	0	0	176.185	176.422	188.918	202.243	216.06	230.188	244.516	258.963	273.486	288.05	303.698	323.489	343.49	363.266
ClC1=CPC=C1	5891	118.5	C4H4ClP	3-chloro-1H-phosphole	10	6	InChI=1S/C4H4ClP/c5-4-1-2-6-3-4/h1-3,6H	InChIKey=BJLRJLOFCRAYRB-UHFFFAOYSA-N	117.58	Pred	-52.85	Pred	N		4	4	0	0	0	1	0	0	0	0	0	1	0	0	0	148.183	148.418	161.02	174.441	188.344	202.554	216.959	231.485	246.081	260.71	276.427	296.279	316.345	336.194
SC(Cl)(F)(F)	5892	118.526	CHClF2S	chlorodifluoromethanethiol	6	5	InChI=1S/CHClF2S/c2-1(3,4)5/h5H	InChIKey=HIZHJMOQMDGNDB-UHFFFAOYSA-N	52.5	Pred	-92.58	Pred	N		1	1	0	0	0	1	2	0	0	0	0	0	1	0	0	-429.725	-429.522	-419.039	-407.685	-395.95	-384.001	-371.937	-358.719	-340.576	-322.53	-304.572	-286.7	-268.907	-251.187
ClC(C1=CS1)=C	5893	118.578	C4H3ClS	2-(1-chlorovinyl)thiirene	9	6	InChI=1S/C4H3ClS/c1-3(5)4-2-6-4/h2H,1H2	InChIKey=KRDIDHKMRKKYDN-UHFFFAOYSA-N	129.44	Pred	-24.65	Pred	N		4	3	0	0	0	1	0	0	0	0	0	0	1	0	0	289.537	289.594	292.767	297.02	301.85	307.052	312.521	319.264	331.026	342.779	354.504	366.203	377.873	389.509
ClC=CC1=CS1	5894	118.578	C4H3ClS	2-(2-chlorovinyl)thiirene	9	6	InChI=1S/C4H3ClS/c5-2-1-4-3-6-4/h1-3H	InChIKey=SRVIZPQAQHDMPB-UHFFFAOYSA-N	144.26	Pred	-15	Pred	N		4	3	0	0	0	1	0	0	0	0	0	0	1	0	0	295.279	295.332	298.408	302.612	307.416	312.618	318.099	324.865	336.657	348.444	360.209	371.948	383.665	395.348
ClC#CC1CS1	5895	118.578	C4H3ClS	2-(chloroethynyl)thiirane	9	6	InChI=1S/C4H3ClS/c5-2-1-4-3-6-4/h4H,3H2	InChIKey=PUVXJCOCNWJNOT-UHFFFAOYSA-N	146.06	Pred	1.99	Pred	N		4	3	0	0	0	1	0	0	0	0	0	0	1	0	0	324.13	324.18	327.222	331.403	336.198	341.395	346.871	353.639	365.429	377.225	388.999	400.754	412.482	424.183
ClC1(C#C)CS1	5896	118.578	C4H3ClS	2-chloro-2-ethynylthiirane	9	6	InChI=1S/C4H3ClS/c1-2-4(5)3-6-4/h1H,3H2	InChIKey=ISBMJNGTYSXJOQ-UHFFFAOYSA-N	127.71	Pred	9.38	Pred	N		4	3	0	0	0	1	0	0	0	0	0	0	1	0	0	305.392	305.454	308.841	313.301	318.31	323.684	329.31	336.202	348.1	359.994	371.852	383.687	395.487	407.259
ClC1C(C#C)S1	5897	118.578	C4H3ClS	2-chloro-3-ethynylthiirane	9	6	InChI=1S/C4H3ClS/c1-2-3-4(5)6-3/h1,3-4H	InChIKey=VIBONERMIYRGOW-UHFFFAOYSA-N	145.39	Pred	0.48	Pred	N		4	3	0	0	0	1	0	0	0	0	0	0	1	0	0	311.284	311.339	314.689	319.153	324.197	329.616	335.298	342.252	354.227	366.194	378.133	390.049	401.931	413.782
ClC(S1)=C1C=C	5898	118.578	C4H3ClS	2-chloro-3-vinylthiirene	9	6	InChI=1S/C4H3ClS/c1-2-3-4(5)6-3/h2H,1H2	InChIKey=XBTQHBARPYAJLL-UHFFFAOYSA-N	133.71	Pred	-10.16	Pred	N		4	3	0	0	0	1	0	0	0	0	0	0	1	0	0	310.289	310.331	312.882	316.526	320.767	325.405	330.326	336.536	347.773	359.005	370.219	381.416	392.585	403.721
ClC1CC2=C1S2	5899	118.578	C4H3ClS	2-chloro-5-thiabicyclo[2.1.0]pent-1(4)-ene	9	6	InChI=1S/C4H3ClS/c5-2-1-3-4(2)6-3/h2H,1H2	InChIKey=FRXJVRPRPIBFLQ-UHFFFAOYSA-N	151.29	Pred	6.58	Pred	N		4	3	0	0	0	1	0	0	0	0	0	0	1	0	0	537.757	537.832	542.098	547.604	553.761	560.349	567.215	575.366	588.537	601.696	614.829	627.94	641.011	654.047
ClC1[Si]2(C1)CC2	5900	118.635	C4H7ClSi	1-chloro-3-silaspiro[2.2]pentane	13	6	InChI=1S/C4H7ClSi/c5-4-3-6(4)1-2-6/h4H,1-3H2	InChIKey=GTDCNMNNEJWOJH-UHFFFAOYSA-N	70.86	Pred	-22.34	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	0	0	1	76.245	76.737	102.197	128.763	155.966	183.533	211.296	239.139	266.995	294.817	322.565	350.235	377.81	405.29
OC(Cl)(Cl)(F)	5904	118.916	CHCl2FO	dichlorofluoromethanol	6	5	InChI=1S/CHCl2FO/c2-1(3,4)5/h5H	InChIKey=JFOCCTMRMSKKPE-UHFFFAOYSA-N	77.28	Pred	-58.5	Pred	N		1	1	0	0	0	2	1	0	0	0	1	0	0	0	0	-447.86	-447.495	-429.053	-410.603	-392.2	-373.879	-355.633	-337.483	-319.424	-301.447	-283.56	-265.748	-248.013	-230.352
ClC#CC#CCl	5905	118.944	C4Cl2	1,4-dichlorobuta-1,3-diyne	6	6	InChI=1S/C4Cl2/c5-3-1-2-4-6	InChIKey=XDTVIHOLVAAOBQ-UHFFFAOYSA-N	130.2	Pred	5.2	Pred	N		4	0	0	0	0	2	0	0	0	0	0	0	0	0	0	398.53	398.409	392.203	385.596	378.771	371.847	364.884	357.912	350.963	344.036	337.141	330.27	323.438	316.638
BrC1=CC1	5907	118.961	C3H3Br	1-bromocycloprop-1-ene	7	4	InChI=1S/C3H3Br/c4-3-1-2-3/h1H,2H2	InChIKey=LATAADIOAQCNOM-UHFFFAOYSA-N	90.02	Pred	-57.71	Pred	N		3	3	0	0	1	0	0	0	0	0	0	0	0	0	0	287.745	287.743	291.169	296.555	302.267	308.202	314.287	320.479	326.741	333.05	339.382	345.729	352.092	358.455
CC#CBr	5908	118.961	C3H3Br	1-bromoprop-1-yne	7	4	InChI=1S/C3H3Br/c1-2-3-4/h1H3	InChIKey=XXFUZSHTIOFGNV-UHFFFAOYSA-N	95.34	Pred	-20.84	Pred	N		3	3	0	0	1	0	0	0	0	0	0	0	0	0	0	227.451	227.453	230.965	236.34	242.004	247.881	253.913	260.055	266.279	272.55	278.849	285.18	291.517	297.868
BrC1C=C1	5909	118.961	C3H3Br	3-bromocycloprop-1-ene	7	4	InChI=1S/C3H3Br/c4-3-1-2-3/h1-3H	InChIKey=ONXWCHUYJIEYKH-UHFFFAOYSA-N	85.03	Pred	-67.55	Pred	N		3	3	0	0	1	0	0	0	0	0	0	0	0	0	0	271.943	271.945	275.476	280.972	286.785	292.806	298.974	305.237	311.566	317.941	324.332	330.74	337.155	343.568
BrCC#C	5910	118.961	C3H3Br	3-bromoprop-1-yne	7	4	InChI=1S/C3H3Br/c1-2-3-4/h1H,3H2	InChIKey=YORCIIVHUBAYBQ-UHFFFAOYSA-N	89	Exp	-53.06	Pred	N		3	3	0	0	1	0	0	0	0	0	0	0	0	0	0	217.595	217.584	220.461	225.268	230.38	235.709	241.197	246.789	252.461	258.185	263.936	269.706	275.499	281.288
S=C1N\N=N/S1	5913	119.16	CHN3S2	1,2,3,4-thiatriazole-5(4H)-thione	7	6	InChI=1S/CHN3S2/c5-1-2-3-4-6-1/h(H,2,4,5)	InChIKey=JXHQJFDFNIEQCR-UHFFFAOYSA-N	328.74	Pred	112.95	Pred	N		1	1	0	0	0	0	0	0	0	3	0	0	2	0	0	354.716	354.909	365.28	377.503	390.575	404.121	417.966	434.164	460.248	486.195	512.003	537.681	563.231	588.669
S=C=NCSC	5915	119.2	C3H5NS2	(isothiocyanatomethyl)(methyl)sulfane	11	6	InChI=1S/C3H5NS2/c1-6-3-4-2-5/h3H2,1H3	InChIKey=FMUSRYGVUKCYAD-UHFFFAOYSA-N	178.08	Pred	-14.89	Pred	N		3	5	0	0	0	0	0	0	0	1	0	0	2	0	0	168.282	168.531	181.788	197.248	213.83	231.092	248.782	268.917	298.987	328.943	358.765	388.44	417.974	447.367
C1CSC(=N)S1	5916	119.2	C3H5NS2	1,3-dithiolan-2-imine	11	6	InChI=1S/C3H5NS2/c4-3-5-1-2-6-3/h4H,1-2H2	InChIKey=MQCJIZHQXNUAQQ-UHFFFAOYSA-N	210.8	Pred	36.72	Pred	N		3	5	0	0	0	0	0	0	0	1	0	0	2	0	0	138.858	139.19	156.795	176.81	198.047	220.015	242.446	267.342	302.188	336.924	371.528	405.997	440.329	474.518
SC1N\C=C/S1	5917	119.2	C3H5NS2	2,3-dihydrothiazole-2-thiol	11	6	InChI=1S/C3H5NS2/c5-3-4-1-2-6-3/h1-5H	InChIKey=VQRWKFKETIQVSP-UHFFFAOYSA-N	211.97	Pred	33.74	Pred	N		3	5	0	0	0	0	0	0	0	1	0	0	2	0	0	154.945	155.279	173.013	193.109	214.4	236.413	258.879	283.802	318.674	353.431	388.056	422.542	456.891	491.097
S\C1=C\SCN1	5918	119.2	C3H5NS2	2,3-dihydrothiazole-4-thiol	11	6	InChI=1S/C3H5NS2/c5-3-1-6-2-4-3/h1,4-5H,2H2	InChIKey=ZYHDFWKHJXMUEH-UHFFFAOYSA-N	215.9	Pred	33.74	Pred	N		3	5	0	0	0	0	0	0	0	1	0	0	2	0	0	152.619	152.949	170.479	190.386	211.504	233.354	255.662	280.436	315.159	349.771	384.25	418.598	452.803	486.865
SC1/N=C\CS1	5919	119.2	C3H5NS2	2,5-dihydrothiazole-2-thiol	11	6	InChI=1S/C3H5NS2/c5-3-4-1-2-6-3/h1,3,5H,2H2	InChIKey=CTPIDGUTXPVZMY-UHFFFAOYSA-N	192.71	Pred	23.19	Pred	N		3	5	0	0	0	0	0	0	0	1	0	0	2	0	0	150.617	150.955	168.621	188.706	210.016	232.057	254.557	279.517	314.419	349.208	383.86	418.372	452.735	486.964
N1C\C=C/SS1	5920	119.2	C3H5NS2	3,4-dihydro-1,2,3-dithiazine	11	6	InChI=1S/C3H5NS2/c1-2-4-6-5-3-1/h1,3-4H,2H2	InChIKey=AXUZCGZEDOXXJN-UHFFFAOYSA-N	205.58	Pred	35.46	Pred	N		3	5	0	0	0	0	0	0	0	1	0	0	2	0	0	187.348	187.692	205.886	226.594	248.611	271.423	294.753	320.578	356.383	392.108	427.711	463.192	498.549	533.776
C1CSC(=N1)S	5921	119.2	C3H5NS2	4,5-dihydrothiazole-2-thiol	11	6	InChI=1S/C3H5NS2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)	InChIKey=WGJCBBASTRWVJL-UHFFFAOYSA-N	196.82	Pred	106	Exp	N		3	5	0	0	0	0	0	0	0	1	0	0	2	0	0	138.393	138.731	156.609	176.926	198.483	220.792	243.57	268.817	304.016	339.111	374.069	408.889	443.575	478.121
S=C1SCCN1	5922	119.2	C3H5NS2	thiazolidine-2-thione	11	6	InChI=1S/C3H5NS2/c5-3-4-1-2-6-3/h1-2H2,(H,4,5)	InChIKey=WGJCBBASTRWVJL-UHFFFAOYSA-N	266.01	Pred	106	Exp	N		3	5	0	0	0	0	0	0	0	1	0	0	2	0	0	138.812	139.147	157.129	177.622	199.411	221.991	245.074	270.646	306.194	341.643	376.974	412.175	447.244	482.188
S=C1NCSC1	5923	119.2	C3H5NS2	thiazolidine-4-thione	11	6	InChI=1S/C3H5NS2/c5-3-1-6-2-4-3/h1-2H2,(H,4,5)	InChIKey=QFPFAMXSPHDRJE-UHFFFAOYSA-N	266.01	Pred	63.82	Pred	N		3	5	0	0	0	0	0	0	0	1	0	0	2	0	0	145.126	145.455	162.717	182.459	203.47	225.247	247.504	272.24	306.934	341.526	375.982	410.315	444.499	478.556
ClC(Cl)Cl	5924	119.369	CHCl3	chloroform	5	4	InChI=1S/CHCl3/c2-1(3)4/h1H	InChIKey=HEDRZPFGACZZDS-UHFFFAOYSA-N	61.1	Exp	-63.6	Exp	Y	(Pyysalo 1976)	1	1	0	0	0	3	0	0	0	0	0	0	0	0	0	-70.442	-70.222	-59.168	-48.007	-36.813	-25.613	-14.443	-3.293	7.817	18.886	29.915	40.91	51.861	62.782
BrC1=CN1	5927	119.949	C2H2BrN	2-bromo-1H-azirine	6	4	InChI=1S/C2H2BrN/c3-2-1-4-2/h1,4H	InChIKey=AEOAUTGWPSHXLK-UHFFFAOYSA-N	128.19	Pred	0.31	Pred	N		2	2	0	0	1	0	0	0	0	1	0	0	0	0	0	407.096	407.152	413.292	421.239	429.385	437.664	446.015	454.409	462.823	471.245	479.655	488.062	496.448	504.823
CP(C)(=S)C=C	5934	120.15	C4H9PS	dimethyl(vinyl)phosphine sulfide	15	6	InChI=1S/C4H9PS/c1-4-5(2,3)6/h4H,1H2,2-3H3	InChIKey=NXUGOAAFCCSBII-UHFFFAOYSA-N	118.98	Pred	-135.32	Pred	N		4	9	0	0	0	0	0	0	0	0	0	1	1	0	0	19.231	19.833	51.453	85.37	120.561	156.537	192.982	230.782	273.616	316.381	360.115	407.854	455.666	503.127
O=C1CCSS1	5935	120.184	C3H4OS2	1,2-dithiolan-3-one	10	6	InChI=1S/C3H4OS2/c4-3-1-2-5-6-3/h1-2H2	InChIKey=ABKHSPVBWFZTMB-UHFFFAOYSA-N	205.29	Pred	26.82	Pred	N		3	4	0	0	0	0	0	0	0	0	1	0	2	0	0	-93.343	-93.093	-79.597	-63.82	-46.875	-29.204	-11.053	9.586	40.21	70.765	101.223	131.587	161.85	192.011
O=C1SCCS1	5936	120.184	C3H4OS2	1,3-dithiolan-2-one	10	6	InChI=1S/C3H4OS2/c4-3-5-1-2-6-3/h1-2H2	InChIKey=ZBEWVJOWXJNDGJ-UHFFFAOYSA-N	205.29	Pred	26.82	Pred	N		3	4	0	0	0	0	0	0	0	0	1	0	2	0	0	-86.698	-86.432	-72.453	-56.262	-38.941	-20.932	-2.466	18.469	49.373	80.202	110.919	141.539	172.05	202.458
O=CC(\S)=C\S	5937	120.184	C3H4OS2	2,3-dimercaptoacrylaldehyde	10	6	InChI=1S/C3H4OS2/c4-1-3(6)2-5/h1-2,5-6H	InChIKey=SEUXXVJFLCZDMH-UHFFFAOYSA-N	215.47	Pred	-20.78	Pred	N		3	4	0	0	0	0	0	0	0	0	1	0	2	0	0	-24.612	-24.382	-12.139	2.121	17.387	33.266	49.546	68.257	96.915	125.467	153.901	182.215	210.412	238.493
C1C=CS(=O)S1	5938	120.184	C3H4OS2	3H-1,2-dithiole 1-oxide	10	6	InChI=1S/C3H4OS2/c4-6-3-1-2-5-6/h1,3H,2H2	InChIKey=IIITWBVLSPPCSL-UHFFFAOYSA-N	221.5	Pred	31.48	Pred	N		3	4	0	0	0	0	0	0	0	0	1	0	2	0	0	21.923	22.183	35.874	51.798	68.858	86.619	104.836	125.526	156.192	186.777	217.264	247.654	277.932	308.118
O\1SS/C=C/1C	5939	120.184	C3H4OS2	5-methyl-1,2,3-oxadithiole	10	6	InChI=1S/C3H4OS2/c1-3-2-5-6-4-3/h2H,1H3	InChIKey=KJBROCNTQJIAAF-UHFFFAOYSA-N	174.65	Pred	24.31	Pred	N		3	4	0	0	0	0	0	0	0	0	1	0	2	0	0	-1.154	-0.912	12.064	27.244	43.54	60.536	77.991	97.919	127.824	157.65	187.382	217.009	246.538	275.959
SN1N\C=C/S1	5940	120.188	C2H4N2S2	1,2,3-thiadiazole-2(3H)-thiol	10	6	InChI=1S/C2H4N2S2/c5-4-3-1-2-6-4/h1-3,5H	InChIKey=NBNQOWVYEXFQJC-UHFFFAOYSA-N	220.75	Pred	47.96	Pred	N		2	4	0	0	0	0	0	0	0	2	0	0	2	0	0	249.808	250.188	270.07	292.201	315.432	339.3	363.551	390.198	426.746	463.144	499.373	535.446	571.357	607.105
N=C1NCSS1	5941	120.188	C2H4N2S2	1,2,4-dithiazolidin-3-imine	10	6	InChI=1S/C2H4N2S2/c3-2-4-1-5-6-2/h1H2,(H2,3,4)	InChIKey=LMFHGHUBFHAEDE-UHFFFAOYSA-N	240.93	Pred	73.36	Pred	N		2	4	0	0	0	0	0	0	0	2	0	0	2	0	0	136.882	137.259	156.954	178.89	201.934	225.628	249.723	276.229	312.647	348.927	385.05	421.015	456.829	492.492
S=C(N)C(N)=S	5942	120.188	C2H4N2S2	ethanebis(thioamide)	10	6	InChI=1S/C2H4N2S2/c3-1(5)2(4)6/h(H2,3,5)(H2,4,6)	InChIKey=OAEGRYMCJYIXQT-UHFFFAOYSA-N	244.5	Pred	170	Exp	N		2	4	0	0	0	0	0	0	0	2	0	0	2	0	0	137.285	137.651	156.71	177.933	200.23	223.151	246.471	272.201	307.841	343.348	378.699	413.897	448.938	483.837
C(C1)SSC(C1)	5943	120.228	C4H8S2	1,2-dithiane	14	6	InChI=1S/C4H8S2/c1-2-4-6-5-3-1/h1-4H2	InChIKey=CXWGKAYMVASWDQ-UHFFFAOYSA-N	169.92	Pred	32.5	Exp	N		4	8	0	0	0	0	0	0	0	0	0	0	2	0	0	52.608	53.158	82.102	114.174	147.945	182.756	218.225	256.28	304.35	352.344	400.214	447.934	495.502	542.903
S1CSCCC1	5944	120.228	C4H8S2	1,3-dithiane	14	6	InChI=1S/C4H8S2/c1-2-5-4-6-3-1/h1-4H2	InChIKey=WQADWIOXOXRPLN-UHFFFAOYSA-N	169.92	Pred	54	Exp	Y	(DNP 2017)	4	8	0	0	0	0	0	0	0	0	0	0	2	0	0	77.62	78.172	107.214	139.29	172.987	207.668	242.958	280.802	328.634	376.374	423.963	471.399	518.666	565.759
S1CCSCC1	5945	120.228	C4H8S2	1,4-dithiane	14	6	InChI=1S/C4H8S2/c1-2-6-4-3-5-1/h1-4H2	InChIKey=LOZWAPSEEHRYPG-UHFFFAOYSA-N	199.5	Exp	112.3	Exp	Y	(DNP 2017)	4	8	0	0	0	0	0	0	0	0	0	0	2	0	0	69.91	70.457	99.276	131.14	164.636	199.118	234.211	271.863	319.506	367.05	414.45	461.695	508.77	555.673
CSSC(C=C)	5946	120.228	C4H8S2	1-allyl-2-methyldisulfane	14	6	InChI=1S/C4H8S2/c1-3-4-6-5-2/h3H,1,4H2,2H3	InChIKey=XNZOTQPMYMCTBZ-UHFFFAOYSA-N	157.2	Pred	-46.58	Pred	Y	(Irwin et al. 2012, DNP 2017)	4	8	0	0	0	0	0	0	0	0	0	0	2	0	0	99.181	99.607	122.112	147.35	174.047	201.642	229.8	260.481	301.137	341.686	382.085	422.323	462.39	502.287
CSSC(C1)(C1)	5947	120.228	C4H8S2	1-cyclopropyl-2-methyldisulfane	14	6	InChI=1S/C4H8S2/c1-5-6-4-2-3-4/h4H,2-3H2,1H3	InChIKey=QHWSETZOEXLGAU-UHFFFAOYSA-N	162.5	Pred	-35.18	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	2	0	0	124.507	124.96	148.728	175.326	203.419	232.418	261.991	294.082	336.151	378.108	419.916	461.565	503.035	544.333
C=CSSCC	5948	120.228	C4H8S2	1-ethyl-2-vinyldisulfane	14	6	InChI=1S/C4H8S2/c1-3-5-6-4-2/h3H,1,4H2,2H3	InChIKey=RGLOFSOIVYOLPM-UHFFFAOYSA-N	157.2	Pred	-46.58	Pred	Y	(DNP 2017)	4	8	0	0	0	0	0	0	0	0	0	0	2	0	0	121.142	121.589	145.091	171.368	199.144	227.838	257.108	288.92	330.71	372.406	413.953	455.347	496.575	537.632
C/C=C/SSC	5949	120.228	C4H8S2	1-methyl-2-(prop-1-en-1-yl)disulfane	14	6	InChI=1S/C4H8S2/c1-3-4-6-5-2/h3-4H,1-2H3	InChIKey=FUDUFCLRGSEHAJ-UHFFFAOYSA-N	165.47	Pred	-45.82	Pred	Y	(Irwin et al. 2012, DNP 2017)	4	8	0	0	0	0	0	0	0	0	0	0	2	0	0	80.095	80.54	103.818	129.798	157.237	185.561	214.451	245.857	287.237	328.515	369.639	410.601	451.396	492.015
CC1SCCS1	5950	120.228	C4H8S2	2-methyl-1,3-dithiolane	14	6	InChI=1S/C4H8S2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3	InChIKey=CARJCVDELAMAEJ-UHFFFAOYSA-N	161.76	Pred	4.13	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	2	0	0	62.381	62.887	89.554	119.187	150.41	182.597	215.382	250.713	296.031	341.246	386.317	431.234	475.982	520.544
CSC(SC)=C	5951	120.228	C4H8S2	ethene-1,1-diylbis(methylsulfane)	14	6	InChI=1S/C4H8S2/c1-4(5-2)6-3/h1H2,2-3H3	InChIKey=GGCGAESAURTGKY-UHFFFAOYSA-N	151.23	Pred	-55.3	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	2	0	0	107.856	108.287	130.937	156.179	182.779	210.202	238.131	268.542	308.902	349.126	389.184	429.07	468.767	508.286
CCSC(C)=S	5952	120.228	C4H8S2	ethyl ethanedithioate	14	6	InChI=1S/C4H8S2/c1-3-6-4(2)5/h3H2,1-2H3	InChIKey=KCOPWUJJPSTRIZ-UHFFFAOYSA-N	169.96	Pred	-19.81	Pred	N		4	8	0	0	0	0	0	0	0	0	0	0	2	0	0	108.455	108.898	132.224	158.348	185.974	214.513	243.626	275.266	316.882	358.39	399.745	440.939	481.967	522.814
O=PC(Cl)C#C	5954	120.472	C3H2ClOP	(1-chloroprop-2-yn-1-yl)(oxo)phosphane	8	6	InChI=1S/C3H2ClOP/c1-2-3(4)6-5/h1,3H	InChIKey=XSEKVPWRRBTVPV-UHFFFAOYSA-N	151.57	Pred	-23.24	Pred	N		3	2	0	0	0	1	0	0	0	0	1	1	0	0	0	-18.482	-18.383	-13.21	-8.039	-3.059	1.667	6.099	10.213	14.007	17.48	21.705	29.765	37.744	45.24
O=PCC#CCl	5955	120.472	C3H2ClOP	(3-chloroprop-2-yn-1-yl)(oxo)phosphane	8	6	InChI=1S/C3H2ClOP/c4-2-1-3-6-5/h3H2	InChIKey=OHENRQXLOMSXLM-UHFFFAOYSA-N	159.07	Pred	16.01	Pred	N		3	2	0	0	0	1	0	0	0	0	1	1	0	0	0	-35.788	-35.691	-30.686	-25.635	-20.731	-16.044	-11.63	-7.512	-3.701	-0.193	4.073	12.174	20.213	27.757
ClC(P)CC#C	5956	120.516	C4H6ClP	(1-chlorobut-3-yn-1-yl)phosphane	12	6	InChI=1S/C4H6ClP/c1-2-3-4(5)6/h1,4H,3,6H2	InChIKey=OVQAJHNEKCUSEC-UHFFFAOYSA-N	129.42	Pred	-41.58	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	232.927	233.344	255.086	277.836	301.174	324.865	348.763	372.76	396.791	420.817	445.868	474.999	504.28	533.286
ClCC(P)C#C	5957	120.516	C4H6ClP	(1-chlorobut-3-yn-2-yl)phosphane	12	6	InChI=1S/C4H6ClP/c1-2-4(6)3-5/h1,4H,3,6H2	InChIKey=HWFUDOWWWGMZNX-UHFFFAOYSA-N	141.78	Pred	-37.97	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	215.734	216.157	238.086	261.034	284.58	308.489	332.596	356.812	381.059	405.299	430.569	459.907	489.404	518.625
ClC1(P)CC=C1	5958	120.516	C4H6ClP	(1-chlorocyclobut-2-en-1-yl)phosphane	12	6	InChI=1S/C4H6ClP/c5-4(6)2-1-3-4/h1-2H,3,6H2	InChIKey=XBSXRVNQGKDKFL-UHFFFAOYSA-N	119.57	Pred	-40.9	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	211.266	211.714	235.137	259.668	284.835	310.378	336.125	361.967	387.842	413.698	440.582	471.534	502.631	533.451
ClC(PC#C)C	5959	120.516	C4H6ClP	(1-chloroethyl)(ethynyl)phosphane	12	6	InChI=1S/C4H6ClP/c1-3-6-4(2)5/h1,4,6H,2H3	InChIKey=GCUJEKHVFARPLZ-UHFFFAOYSA-N	109.42	Pred	-55.6	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	217.295	217.705	239.015	261.261	284.055	307.182	330.499	353.912	377.354	400.785	425.248	453.788	482.487	510.904
CPC(C#C)Cl	5960	120.516	C4H6ClP	(1-chloroprop-2-yn-1-yl)(methyl)phosphane	12	6	InChI=1S/C4H6ClP/c1-3-4(5)6-2/h1,4,6H,2H3	InChIKey=DKNMCCSCCWZVRP-UHFFFAOYSA-N	109.42	Pred	-55.6	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	230.65	231.056	252.12	274.121	296.666	319.532	342.578	365.721	388.883	412.035	436.212	464.469	492.869	520.995
C=CPC(Cl)=C	5961	120.516	C4H6ClP	(1-chlorovinyl)(vinyl)phosphane	12	6	InChI=1S/C4H6ClP/c1-3-6-4(2)5/h3,6H,1-2H2	InChIKey=JEVLURZDIPXHQR-UHFFFAOYSA-N	90.11	Pred	-85.96	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	162.078	162.494	184.156	206.79	229.997	253.558	277.315	301.173	325.073	348.963	373.893	402.888	432.05	460.931
ClC(C#C)CP	5962	120.516	C4H6ClP	(2-chlorobut-3-yn-1-yl)phosphane	12	6	InChI=1S/C4H6ClP/c1-2-4(5)3-6/h1,4H,3,6H2	InChIKey=QESLKJCNWPIKTM-UHFFFAOYSA-N	129.42	Pred	-41.58	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	210.223	210.647	232.606	255.597	279.185	303.142	327.31	351.578	375.88	400.174	425.5	454.906	484.461	513.74
ClC(C#C)(P)C	5963	120.516	C4H6ClP	(2-chlorobut-3-yn-2-yl)phosphane	12	6	InChI=1S/C4H6ClP/c1-3-4(2,5)6/h1H,6H2,2H3	InChIKey=FFJOOLXAURRZIH-UHFFFAOYSA-N	107.49	Pred	-39.27	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	227.378	227.794	249.396	271.879	294.875	318.175	341.643	365.189	388.755	412.301	436.862	465.497	494.284	522.782
ClC1=CCC1P	5964	120.516	C4H6ClP	(2-chlorocyclobut-2-en-1-yl)phosphane	12	6	InChI=1S/C4H6ClP/c5-3-1-2-4(3)6/h1,4H,2,6H2	InChIKey=DIFDYACJRGERAD-UHFFFAOYSA-N	127.73	Pred	-44.21	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	185.444	185.895	209.409	234.1	259.465	285.234	311.231	337.34	363.491	389.636	416.806	448.054	479.454	510.568
ClCCPC#C	5965	120.516	C4H6ClP	(2-chloroethyl)(ethynyl)phosphane	12	6	InChI=1S/C4H6ClP/c1-2-6-4-3-5/h1,6H,3-4H2	InChIKey=HQSASYUJHJSPLB-UHFFFAOYSA-N	136.01	Pred	-40.34	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	187.229	187.642	209.3	231.989	255.28	278.94	302.811	326.797	350.822	374.846	399.904	429.045	458.343	487.366
C=CPC=CCl	5966	120.516	C4H6ClP	(2-chlorovinyl)(vinyl)phosphane	12	6	InChI=1S/C4H6ClP/c1-2-6-4-3-5/h2-4,6H,1H2	InChIKey=PIGYCERYHXXMSB-UHFFFAOYSA-N	105.91	Pred	-76.03	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	135.418	135.834	157.531	180.256	203.597	227.317	251.255	275.309	299.408	323.506	348.649	377.868	407.25	436.353
ClC1=CC(P)C1	5967	120.516	C4H6ClP	(3-chlorocyclobut-2-en-1-yl)phosphane	12	6	InChI=1S/C4H6ClP/c5-3-1-4(6)2-3/h1,4H,2,6H2	InChIKey=HNDGPFGBRXPJRS-UHFFFAOYSA-N	127.73	Pred	-44.21	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	187.017	187.465	210.875	235.461	260.73	286.411	312.313	338.336	364.404	390.46	417.547	448.709	480.023	511.063
CPCC#CCl	5968	120.516	C4H6ClP	(3-chloroprop-2-yn-1-yl)(methyl)phosphane	12	6	InChI=1S/C4H6ClP/c1-6-4-2-3-5/h6H,4H2,1H3	InChIKey=KNGVEOXKPSVTIC-UHFFFAOYSA-N	117.49	Pred	-16.18	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	217.593	217.979	237.905	258.817	280.313	302.169	324.239	346.415	368.632	390.844	414.102	441.43	468.924	496.135
ClC#CCCP	5969	120.516	C4H6ClP	(4-chlorobut-3-yn-1-yl)phosphane	12	6	InChI=1S/C4H6ClP/c5-3-1-2-4-6/h2,4,6H2	InChIKey=KUUMTLHLXJMEDN-UHFFFAOYSA-N	137.22	Pred	-2.23	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	236.082	236.484	257.539	279.67	302.445	325.626	349.041	372.581	396.179	419.773	444.413	473.135	502.021	530.632
CC(P)C#CCl	5970	120.516	C4H6ClP	(4-chlorobut-3-yn-2-yl)phosphane	12	6	InChI=1S/C4H6ClP/c1-4(6)2-3-5/h4H,6H2,1H3	InChIKey=HYWAYPQBJOWTAI-UHFFFAOYSA-N	123.45	Pred	-13.76	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	230.527	230.933	252.179	274.411	297.236	320.432	343.836	367.356	390.916	414.469	439.063	467.738	496.563	525.121
ClC1C(P)C=C1	5971	120.516	C4H6ClP	(4-chlorocyclobut-2-en-1-yl)phosphane	12	6	InChI=1S/C4H6ClP/c5-3-1-2-4(3)6/h1-4H,6H2	InChIKey=NFLWHQXAIMUUMM-UHFFFAOYSA-N	137.49	Pred	-49.73	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	181.227	181.676	205.059	229.623	254.867	280.509	306.381	332.359	358.379	384.385	411.425	442.535	473.792	504.775
CCPC#CCl	5972	120.516	C4H6ClP	(chloroethynyl)(ethyl)phosphane	12	6	InChI=1S/C4H6ClP/c1-2-6-4-3-5/h6H,2H2,1H3	InChIKey=CMGYTLLHRTXLFW-UHFFFAOYSA-N	117.49	Pred	-16.18	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	208.328	208.714	228.922	250.128	271.934	294.116	316.517	339.035	361.604	384.175	407.788	435.483	463.349	490.931
CP(C)C#CCl	5973	120.516	C4H6ClP	(chloroethynyl)dimethylphosphane	12	6	InChI=1S/C4H6ClP/c1-6(2)4-3-5/h1-2H3	InChIKey=DDBUSHMQTBJEEY-UHFFFAOYSA-N	118.42	Pred	-16.59	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	195.55	195.924	215.409	235.758	256.619	277.804	299.171	320.634	342.13	363.619	386.142	412.748	439.512	465.993
CP(CCl)C#C	5974	120.516	C4H6ClP	(chloromethyl)(ethynyl)(methyl)phosphane	12	6	InChI=1S/C4H6ClP/c1-3-6(2)4-5/h1H,4H2,2H3	InChIKey=LTJXASVFGCDSHH-UHFFFAOYSA-N	136.92	Pred	-40.76	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	219.683	220.075	240.439	261.681	283.432	305.499	327.735	350.063	372.414	394.755	418.123	445.569	473.173	500.492
ClCPCC#C	5975	120.516	C4H6ClP	(chloromethyl)(prop-2-yn-1-yl)phosphane	12	6	InChI=1S/C4H6ClP/c1-2-3-6-4-5/h1,6H,3-4H2	InChIKey=GVHUFFPPOUTKEE-UHFFFAOYSA-N	136.01	Pred	-40.34	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	244.922	245.325	266.333	288.349	310.951	333.908	357.063	380.323	403.62	426.908	451.228	479.626	508.184	536.459
ClC(P1CC1)=C	5976	120.516	C4H6ClP	1-(1-chlorovinyl)phosphirane	12	6	InChI=1S/C4H6ClP/c1-4(5)6-2-3-6/h1-3H2	InChIKey=VVDZWHFWWKILNO-UHFFFAOYSA-N	101.79	Pred	-69.51	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	205.649	206.104	229.788	254.495	279.795	305.448	331.299	357.261	383.25	409.233	436.251	467.344	498.596	529.567
ClC=CP1CC1	5977	120.516	C4H6ClP	1-(2-chlorovinyl)phosphirane	12	6	InChI=1S/C4H6ClP/c5-1-2-6-3-4-6/h1-2H,3-4H2	InChIKey=WDACYOGTKZQROW-UHFFFAOYSA-N	117.3	Pred	-59.66	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	192.753	193.206	216.74	241.381	266.662	292.333	318.231	344.254	370.321	396.389	423.5	454.685	486.04	517.117
ClCP1C=CC1	5978	120.516	C4H6ClP	1-(chloromethyl)-1,2-dihydrophosphete	12	6	InChI=1S/C4H6ClP/c5-4-6-2-1-3-6/h1-2H,3-4H2	InChIKey=HIOKSRYOEBXVGD-UHFFFAOYSA-N	142.32	Pred	-51.2	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	218.017	218.464	241.861	266.419	291.644	317.273	343.133	369.113	395.145	421.181	448.252	479.409	510.727	541.766
CP1C=CC1Cl	5979	120.516	C4H6ClP	2-chloro-1-methyl-1,2-dihydrophosphete	12	6	InChI=1S/C4H6ClP/c1-6-3-2-4(6)5/h2-4H,1H3	InChIKey=MHVXHTLIFSMKPK-UHFFFAOYSA-N	123.3	Pred	-58.87	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	197.357	197.804	221.132	245.545	270.593	296.017	321.653	347.401	373.191	398.978	425.799	456.697	487.76	518.538
ClC1CP1C=C	5980	120.516	C4H6ClP	2-chloro-1-vinylphosphirane	12	6	InChI=1S/C4H6ClP/c1-2-6-3-4(6)5/h2,4H,1,3H2	InChIKey=HHEVMMKYPJMWSN-UHFFFAOYSA-N	116.38	Pred	-60.39	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	223.46	223.895	246.521	270.21	294.515	319.195	344.093	369.104	394.161	419.211	445.301	475.471	505.804	535.86
ClC1CC=CP1	5981	120.516	C4H6ClP	2-chloro-2,3-dihydro-1H-phosphole	12	6	InChI=1S/C4H6ClP/c5-4-2-1-3-6-4/h1,3-4,6H,2H2	InChIKey=TVJCXZPJJSMGTE-UHFFFAOYSA-N	124.5	Pred	-59.59	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	120.85	121.327	146.126	172.188	198.989	226.238	253.743	281.384	309.08	336.786	365.535	398.362	431.361	464.075
CP1C=C(Cl)C1	5982	120.516	C4H6ClP	3-chloro-1-methyl-1,2-dihydrophosphete	12	6	InChI=1S/C4H6ClP/c1-6-2-4(5)3-6/h2H,3H2,1H3	InChIKey=UEVYZXLOKSCWFY-UHFFFAOYSA-N	113.3	Pred	-53.41	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	163.866	164.313	187.673	212.108	237.165	262.599	288.246	314.004	339.801	365.595	392.423	423.326	454.389	485.181
ClC1C=CPC1	5983	120.516	C4H6ClP	3-chloro-2,3-dihydro-1H-phosphole	12	6	InChI=1S/C4H6ClP/c5-4-1-2-6-3-4/h1-2,4,6H,3H2	InChIKey=QQPIHHDGQFSNNJ-UHFFFAOYSA-N	124.5	Pred	-59.59	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	90.442	90.914	115.627	141.615	168.347	195.519	222.948	250.516	278.136	305.765	334.44	367.188	400.107	432.74
CP1C(Cl)=CC1	5984	120.516	C4H6ClP	4-chloro-1-methyl-1,2-dihydrophosphete	12	6	InChI=1S/C4H6ClP/c1-6-3-2-4(6)5/h2H,3H2,1H3	InChIKey=LXXYBANJVGADOA-UHFFFAOYSA-N	113.3	Pred	-53.41	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	184.134	184.589	208.067	232.641	257.843	283.432	309.234	335.158	361.12	387.084	414.081	445.157	476.399	507.361
ClC1=CPCC1	5985	120.516	C4H6ClP	4-chloro-2,3-dihydro-1H-phosphole	12	6	InChI=1S/C4H6ClP/c5-4-1-2-6-3-4/h3,6H,1-2H2	InChIKey=LEOCGPSYBWZQJT-UHFFFAOYSA-N	114.51	Pred	-54.13	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	86.782	87.255	111.979	137.972	164.709	191.897	219.34	246.928	274.574	302.231	330.928	363.714	396.659	429.324
ClC1=CCCP1	5986	120.516	C4H6ClP	5-chloro-2,3-dihydro-1H-phosphole	12	6	InChI=1S/C4H6ClP/c5-4-2-1-3-6-4/h2,6H,1,3H2	InChIKey=NPZQRZLXIHVXMS-UHFFFAOYSA-N	114.51	Pred	-54.13	Pred	N		4	6	0	0	0	1	0	0	0	0	0	1	0	0	0	117.595	118.065	142.625	168.454	195.026	222.054	249.342	276.776	304.268	331.77	360.319	392.953	425.753	458.281
CSC(C#C)Cl	5987	120.594	C4H5ClS	(1-chloroprop-2-yn-1-yl)(methyl)sulfane	11	6	InChI=1S/C4H5ClS/c1-3-4(5)6-2/h1,4H,2H3	InChIKey=WTPCJLWXSBUEQH-UHFFFAOYSA-N	137	Pred	-37.85	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	214.814	215.075	228.766	243.778	259.486	275.623	292.031	309.688	332.325	354.902	377.402	399.807	422.128	444.351
C=CSC(Cl)=C	5988	120.594	C4H5ClS	(1-chlorovinyl)(vinyl)sulfane	11	6	InChI=1S/C4H5ClS/c1-3-6-4(2)5/h3H,1-2H2	InChIKey=DBFUYSVCLBAEIV-UHFFFAOYSA-N	118.56	Pred	-67.96	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	143.298	143.547	156.545	170.905	185.991	201.534	217.367	234.463	256.549	278.583	300.54	322.412	344.193	365.883
C=CSC=CCl	5989	120.594	C4H5ClS	(2-chlorovinyl)(vinyl)sulfane	11	6	InChI=1S/C4H5ClS/c1-2-6-4-3-5/h2-4H,1H2	InChIKey=TXJYIPYHDAQONO-UHFFFAOYSA-N	133.65	Pred	-58.23	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	149.837	150.115	164.753	180.833	197.695	215.044	232.703	251.643	275.582	299.477	323.305	347.047	370.706	394.273
C(Cl)C#CSC	5990	120.594	C4H5ClS	(3-chloroprop-1-yn-1-yl)(methyl)sulfane	11	6	InChI=1S/C4H5ClS/c1-6-4-2-3-5/h3H2,1H3	InChIKey=MSRVYHHGKLJALV-UHFFFAOYSA-N	170.33	Pred	8.95	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	190.616	190.869	204.013	218.543	233.816	249.549	265.578	282.879	305.17	327.417	349.586	371.671	393.675	415.586
CSCC#CCl	5991	120.594	C4H5ClS	(3-chloroprop-2-yn-1-yl)(methyl)sulfane	11	6	InChI=1S/C4H5ClS/c1-6-4-2-3-5/h4H2,1H3	InChIKey=SZQACGVNPWTMJT-UHFFFAOYSA-N	144.7	Pred	1.46	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	239.941	240.196	253.542	268.255	283.7	299.613	315.817	333.296	355.766	378.194	400.543	422.815	445.001	467.099
CC#CSC(Cl)	5992	120.594	C4H5ClS	(chloromethyl)(prop-1-yn-1-yl)sulfane	11	6	InChI=1S/C4H5ClS/c1-2-3-6-4-5/h4H2,1H3	InChIKey=PTDMHPPAQQQTRH-UHFFFAOYSA-N	170.33	Pred	8.95	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	198.998	199.246	212.241	226.595	241.69	257.242	273.088	290.205	312.315	334.372	356.354	378.251	400.067	421.79
C(Cl)SC(C#C)	5993	120.594	C4H5ClS	(chloromethyl)(prop-2-yn-1-yl)sulfane	11	6	InChI=1S/C4H5ClS/c1-2-3-6-4-5/h1H,3-4H2	InChIKey=RYVMVEQVXVOHLG-UHFFFAOYSA-N	162.35	Pred	-22.95	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	222.542	222.808	236.662	251.912	267.901	284.344	301.071	319.06	342.042	364.961	387.808	410.566	433.235	455.809
ClC12C(S2)CC1	5994	120.594	C4H5ClS	1-chloro-5-thiabicyclo[2.1.0]pentane	11	6	InChI=1S/C4H5ClS/c5-4-2-1-3(4)6-4/h3H,1-2H2	InChIKey=ANTNNHJAWAPQAF-UHFFFAOYSA-N	121.42	Pred	-5.21	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	205.683	206.015	223.553	242.789	262.927	283.618	304.651	326.976	354.315	381.606	408.83	435.969	463.033	489.997
SC(CC#C)Cl	5995	120.594	C4H5ClS	1-chlorobut-3-yne-1-thiol	11	6	InChI=1S/C4H5ClS/c1-2-3-4(5)6/h1,4,6H,3H2	InChIKey=IKYQZYNFLXNSGW-UHFFFAOYSA-N	150.39	Pred	-32.91	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	211.562	211.836	226.182	241.91	258.368	275.278	292.472	310.923	334.37	357.757	381.062	404.281	427.417	450.455
SC(CCl)(C#C)	5996	120.594	C4H5ClS	1-chlorobut-3-yne-2-thiol	11	6	InChI=1S/C4H5ClS/c1-2-4(6)3-5/h1,4,6H,3H2	InChIKey=AJFRKDOEZNEDKK-UHFFFAOYSA-N	162.29	Pred	-29.44	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	207.09	207.367	221.832	237.685	254.275	271.322	288.651	307.244	330.825	354.355	377.799	401.157	424.431	447.606
SC1(CC=C1)Cl	5997	120.594	C4H5ClS	1-chlorocyclobut-2-ene-1-thiol	11	6	InChI=1S/C4H5ClS/c5-4(6)2-1-3-4/h1-2,6H,3H2	InChIKey=LVLRVXTUSDRMMA-UHFFFAOYSA-N	140.9	Pred	-32.13	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	188.994	189.306	205.634	223.452	242.054	261.13	280.495	301.121	326.734	352.281	377.749	403.122	428.403	453.586
ClC(C)C1=CS1	5998	120.594	C4H5ClS	2-(1-chloroethyl)thiirene	11	6	InChI=1S/C4H5ClS/c1-3(5)4-2-6-4/h2-3H,1H3	InChIKey=CIPUZZZIRZXCNG-UHFFFAOYSA-N	138.03	Pred	-21.78	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	213.319	213.598	228.118	244.104	260.884	278.157	295.739	314.604	338.467	362.282	386.028	409.684	433.265	456.746
ClC(C1CS1)=C	5999	120.594	C4H5ClS	2-(1-chlorovinyl)thiirane	11	6	InChI=1S/C4H5ClS/c1-3(5)4-2-6-4/h4H,1-2H2	InChIKey=YISWDRZSZFBFFB-UHFFFAOYSA-N	121.72	Pred	-35.66	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	159.939	160.229	175.322	191.957	209.419	227.39	245.684	265.263	289.841	314.376	338.838	363.22	387.518	411.722
ClCCC1=CS1	6000	120.594	C4H5ClS	2-(2-chloroethyl)thiirene	11	6	InChI=1S/C4H5ClS/c5-2-1-4-3-6-4/h3H,1-2H2	InChIKey=NTGNESIGPQFGPH-UHFFFAOYSA-N	163.33	Pred	-6.89	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	224.977	225.258	239.953	256.194	273.275	290.879	308.815	328.046	352.283	376.484	400.613	424.664	448.635	472.517
ClC=CC1CS1	6001	120.594	C4H5ClS	2-(2-chlorovinyl)thiirane	11	6	InChI=1S/C4H5ClS/c5-2-1-4-3-6-4/h1-2,4H,3H2	InChIKey=QDZQWHGQLKTMAH-UHFFFAOYSA-N	136.73	Pred	-25.96	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	171.107	171.395	186.611	203.428	221.11	239.335	257.9	277.762	302.64	327.479	352.255	376.945	401.56	426.092
CC(S1)=C1CCl	6002	120.594	C4H5ClS	2-(chloromethyl)-3-methylthiirene	11	6	InChI=1S/C4H5ClS/c1-3-4(2-5)6-3/h2H2,1H3	InChIKey=YJPMVQCERYZXFI-UHFFFAOYSA-N	161.48	Pred	-1.17	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	199.678	199.933	213.538	228.625	244.518	260.926	277.655	295.672	318.697	341.678	364.59	387.427	410.178	432.847
ClC1C2(CC2)S1	6003	120.594	C4H5ClS	2-chloro-1-thiaspiro[2.2]pentane	11	6	InChI=1S/C4H5ClS/c5-3-4(6-3)1-2-4/h3H,1-2H2	InChIKey=NSJLXIGCXFFPCX-UHFFFAOYSA-N	133.91	Pred	-1.56	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	212.322	212.634	229.152	247.282	266.277	285.8	305.65	326.791	352.932	379.032	405.059	431.011	456.874	482.641
ClC1(C=C)CS1	6004	120.594	C4H5ClS	2-chloro-2-vinylthiirane	11	6	InChI=1S/C4H5ClS/c1-2-4(5)3-6-4/h2H,1,3H2	InChIKey=PHGSOLJUZXTCRX-UHFFFAOYSA-N	117.85	Pred	-17.86	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	174.006	174.31	190.032	207.269	225.317	243.864	262.733	282.885	308.035	333.145	358.173	383.126	407.994	432.769
ClC(S1)=C1CC	6005	120.594	C4H5ClS	2-chloro-3-ethylthiirene	11	6	InChI=1S/C4H5ClS/c1-2-3-4(5)6-3/h2H2,1H3	InChIKey=VDKNKLSMLYWAAX-UHFFFAOYSA-N	135.4	Pred	-8.78	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	235.266	235.535	249.751	265.475	282.028	299.113	316.531	335.245	358.978	382.674	406.307	429.864	453.343	476.736
ClC1C(C=C)S1	6006	120.594	C4H5ClS	2-chloro-3-vinylthiirane	11	6	InChI=1S/C4H5ClS/c1-2-3-4(5)6-3/h2-4H,1H2	InChIKey=VDFNAIQRHUYWOX-UHFFFAOYSA-N	135.83	Pred	-26.68	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	184.455	184.755	200.564	217.928	236.134	254.861	273.913	294.266	319.621	344.938	370.177	395.351	420.43	445.424
ClC1CC2C1S2	6007	120.594	C4H5ClS	2-chloro-5-thiabicyclo[2.1.0]pentane	11	6	InChI=1S/C4H5ClS/c5-2-1-3-4(2)6-3/h2-4H,1H2	InChIKey=AQDOJUQUKRTMGJ-UHFFFAOYSA-N	139.29	Pred	-14.06	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	200.891	201.229	218.863	238.219	258.491	279.317	300.484	322.949	350.421	377.849	405.205	432.485	459.669	486.766
SCC(C#C)Cl	6008	120.594	C4H5ClS	2-chlorobut-3-yne-1-thiol	11	6	InChI=1S/C4H5ClS/c1-2-4(5)3-6/h1,4,6H,3H2	InChIKey=KEAWAPWXFPCYLB-UHFFFAOYSA-N	150.39	Pred	-32.91	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	209.321	209.597	223.97	239.733	256.23	273.18	290.421	308.92	332.408	355.837	379.195	402.462	425.645	448.727
SC(C)(C#C)Cl	6009	120.594	C4H5ClS	2-chlorobut-3-yne-2-thiol	11	6	InChI=1S/C4H5ClS/c1-3-4(2,5)6/h1,6H,2H3	InChIKey=JPIQLRBEWXAJBA-UHFFFAOYSA-N	129.25	Pred	-30.37	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	198.5	198.777	213.116	228.719	244.982	261.655	278.582	296.757	319.906	342.989	365.99	388.892	411.705	434.424
SC1CC=C1Cl	6010	120.594	C4H5ClS	2-chlorocyclobut-2-ene-1-thiol	11	6	InChI=1S/C4H5ClS/c5-3-1-2-4(3)6/h1,4,6H,2H2	InChIKey=SIZUXFMYLCHEDF-UHFFFAOYSA-N	148.76	Pred	-35.52	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	190.489	190.795	206.879	224.494	242.924	261.851	281.082	301.583	327.082	352.523	377.884	403.154	428.341	453.426
SC1CC(Cl)=C1	6011	120.594	C4H5ClS	3-chlorocyclobut-2-ene-1-thiol	11	6	InChI=1S/C4H5ClS/c5-3-1-4(6)2-3/h1,4,6H,2H2	InChIKey=KURWDOBXTCHXIX-UHFFFAOYSA-N	148.76	Pred	-35.52	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	189.832	190.139	206.1	223.603	241.921	260.735	279.857	300.257	325.641	350.98	376.232	401.403	426.481	451.464
ClC1C2(C1)CS2	6012	120.594	C4H5ClS	4-chloro-1-thiaspiro[2.2]pentane	11	6	InChI=1S/C4H5ClS/c5-3-1-4(3)2-6-4/h3H,1-2H2	InChIKey=LDCBUVXRTFWANV-UHFFFAOYSA-N	133.91	Pred	-1.56	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	212.869	213.189	229.855	248.132	267.263	286.916	306.897	328.163	354.428	380.65	406.795	432.853	458.833	484.711
SCCC#CCl	6013	120.594	C4H5ClS	4-chlorobut-3-yne-1-thiol	11	6	InChI=1S/C4H5ClS/c5-3-1-2-4-6/h6H,2,4H2	InChIKey=HALIFTCDAJSLFJ-UHFFFAOYSA-N	157.9	Pred	6.35	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	236.172	236.444	250.784	266.554	283.102	300.137	317.483	336.114	359.744	383.339	406.856	430.299	453.65	476.921
SC(C#CCl)C	6014	120.594	C4H5ClS	4-chlorobut-3-yne-2-thiol	11	6	InChI=1S/C4H5ClS/c1-4(6)2-3-5/h4,6H,1H3	InChIKey=DXIDOHDZJGKJKD-UHFFFAOYSA-N	144.63	Pred	-5.03	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	222.812	223.079	236.876	252.03	267.918	284.271	300.916	318.838	341.749	364.613	387.406	410.116	432.743	455.276
SC1C(Cl)C=C1	6015	120.594	C4H5ClS	4-chlorocyclobut-2-ene-1-thiol	11	6	InChI=1S/C4H5ClS/c5-3-1-2-4(3)6/h1-4,6H	InChIKey=SXRIHCNGBVAZOW-UHFFFAOYSA-N	158.16	Pred	-41.16	Pred	N		4	5	0	0	0	1	0	0	0	0	0	0	1	0	0	186.468	186.776	202.926	220.617	239.123	258.116	277.414	297.978	323.532	349.027	374.443	399.765	425.002	450.137
C[Si]1(CC1)CCl	6016	120.651	C4H9ClSi	1-(chloromethyl)-1-methylsilirane	15	6	InChI=1S/C4H9ClSi/c1-6(4-5)2-3-6/h2-4H2,1H3	InChIKey=KKNDSRRYJUHQDE-UHFFFAOYSA-N	82.49	Pred	-29.67	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	0	0	1	-29.78	-29.076	7.105	44.602	82.85	121.514	160.374	199.297	238.193	277.001	315.685	354.224	392.613	430.84
C[Si]1(CC1Cl)C	6017	120.651	C4H9ClSi	2-chloro-1,1-dimethylsilirane	15	6	InChI=1S/C4H9ClSi/c1-6(2)3-4(6)5/h4H,3H2,1-2H3	InChIKey=SCLJXESAXXXQLI-UHFFFAOYSA-N	61.55	Pred	-37.91	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	0	0	1	-32.702	-32.004	3.717	40.688	78.372	116.447	154.706	193.017	231.285	269.467	307.517	345.422	383.172	420.758
C(Cl)(Cl)(F)(F)	6023	120.908	CCl2F2	dichlorodifluoromethane	5	5	InChI=1S/CCl2F2/c2-1(3,4)5	InChIKey=PXBRQCKWGAHEHS-UHFFFAOYSA-N	-29.8	Exp	-157.1	Exp	N		1	0	0	0	0	2	2	0	0	0	0	0	0	0	0	-445.389	-445.129	-432.079	-419.079	-406.139	-393.261	-380.444	-367.683	-354.978	-342.312	-329.7	-317.126	-304.584	-292.082
BrC1=CO1	6024	120.933	C2HBrO	2-bromooxirene	5	4	InChI=1S/C2HBrO/c3-2-1-4-2/h1H	InChIKey=MIIXISNJQHKXDA-UHFFFAOYSA-N	96.58	Pred	-48.15	Pred	N		2	1	0	0	1	0	0	0	0	0	1	0	0	0	0	237.068	236.989	236.212	236.939	237.686	238.456	239.247	240.06	240.896	241.739	242.6	243.471	244.356	245.247
ClC(Cl)=CC#C	6025	120.96	C4H2Cl2	1,1-dichlorobut-1-en-3-yne	8	6	InChI=1S/C4H2Cl2/c1-2-3-4(5)6/h1,3H	InChIKey=FTSDSTFMFYNJGI-UHFFFAOYSA-N	105.4	Pred	-51.33	Pred	N		4	2	0	0	0	2	0	0	0	0	0	0	0	0	0	234.433	234.524	239.226	244.032	248.911	253.865	258.867	263.908	268.982	274.075	279.172	284.278	289.389	294.494
ClC=C(C#C)Cl	6026	120.96	C4H2Cl2	1,2-dichlorobut-1-en-3-yne	8	6	InChI=1S/C4H2Cl2/c1-2-4(6)3-5/h1,3H	InChIKey=OMOOPCBKYFCRHM-UHFFFAOYSA-N	105.4	Pred	-51.33	Pred	N		4	2	0	0	0	2	0	0	0	0	0	0	0	0	0	226.816	226.907	231.461	236.109	240.824	245.602	250.427	255.287	260.173	265.078	269.989	274.902	279.817	284.73
ClC=CC#CCl	6027	120.96	C4H2Cl2	1,4-dichlorobut-1-en-3-yne	8	6	InChI=1S/C4H2Cl2/c5-3-1-2-4-6/h1,3H	InChIKey=ZKYLEEHOGNWPCP-UHFFFAOYSA-N	120.6	Pred	-10.35	Pred	N		4	2	0	0	0	2	0	0	0	0	0	0	0	0	0	251.528	251.618	256.058	260.626	265.31	270.081	274.928	279.829	284.767	289.742	294.724	299.719	304.719	309.722
C=C(C#CCl)Cl	6028	120.96	C4H2Cl2	2,4-dichlorobut-1-en-3-yne	8	6	InChI=1S/C4H2Cl2/c1-4(6)2-3-5/h1H2	InChIKey=XNBSLOIAKNPIPP-UHFFFAOYSA-N	105.17	Pred	-20.18	Pred	N		4	2	0	0	0	2	0	0	0	0	0	0	0	0	0	246.3	246.387	250.702	255.113	259.603	264.173	268.803	273.481	278.19	282.919	287.661	292.417	297.174	301.93
CC=CBr	6029	120.977	C3H5Br	1-bromoprop-1-ene	9	4	InChI=1S/C3H5Br/c1-2-3-4/h2-3H,1H3	InChIKey=NNQDMQVWOWCVEM-UHFFFAOYSA-N	85.19	Pred	-79.4	Pred	N		3	5	0	0	1	0	0	0	0	0	0	0	0	0	0	78.169	78.4	93.66	111.246	129.382	147.865	166.565	185.39	204.279	223.182	242.069	260.935	279.748	298.523
CC(Br)=C	6030	120.977	C3H5Br	2-bromoprop-1-ene	9	4	InChI=1S/C3H5Br/c1-3(2)4/h1H2,2H3	InChIKey=PHMRPWPDDRGGGF-UHFFFAOYSA-N	48.4	Exp	-126	Exp	N		3	5	0	0	1	0	0	0	0	0	0	0	0	0	0	67.566	67.715	78.696	91.975	105.774	119.903	134.236	148.683	163.181	177.695	192.194	206.652	221.074	235.44
BrCC=C	6031	120.977	C3H5Br	3-bromoprop-1-ene	9	4	InChI=1S/C3H5Br/c1-2-3-4/h2H,1,3H2	InChIKey=BHELZAPQIKSEDF-UHFFFAOYSA-N	70.1	Exp	-119	Exp	N		3	5	0	0	1	0	0	0	0	0	0	0	0	0	0	76.672	76.874	90.803	107.1	123.97	141.202	158.661	176.25	193.899	211.571	229.235	246.867	264.462	281.999
BrC1CC1	6032	120.977	C3H5Br	bromocyclopropane	9	4	InChI=1S/C3H5Br/c4-3-1-2-3/h3H,1-2H2	InChIKey=LKXYJYDRLBPHRS-UHFFFAOYSA-N	81.79	Pred	-68.88	Pred	N		3	5	0	0	1	0	0	0	0	0	0	0	0	0	0	114.745	114.998	131.467	150.392	169.917	189.814	209.934	230.182	250.495	270.827	291.14	311.424	331.664	351.848
CCNC(P)=S	6036	121.138	C3H8NPS	N-ethylphosphanecarbothioamide	14	6	InChI=1S/C3H8NPS/c1-2-4-3(5)6/h2,5H2,1H3,(H,4,6)	InChIKey=KSGFVHJUGHYBFV-UHFFFAOYSA-N	181.21	Pred	2.66	Pred	N		3	8	0	0	0	0	0	0	0	1	0	1	1	0	0	127.006	127.657	161.4	197.434	234.719	272.738	311.176	350.934	395.668	440.305	485.873	535.413	585.008	634.22
NC1CSSC1	6037	121.216	C3H7NS2	1,2-dithiolan-4-amine	13	6	InChI=1S/C3H7NS2/c4-3-1-5-6-2-3/h3H,1-2,4H2	InChIKey=BXMQAFYZFUUYMM-UHFFFAOYSA-N	196.16	Pred	25.52	Pred	N		3	7	0	0	0	0	0	0	0	1	0	0	2	0	0	108.246	108.814	138.556	171.148	205.24	240.224	275.76	313.796	361.786	409.654	457.353	504.878	552.225	599.385
C1NCSCS1	6038	121.216	C3H7NS2	1,3,5-dithiazinane	13	6	InChI=1S/C3H7NS2/c1-4-2-6-3-5-1/h4H,1-3H2	InChIKey=MXVVJAPMTOADGU-UHFFFAOYSA-N	202.99	Pred	34.14	Pred	N		3	7	0	0	0	0	0	0	0	1	0	0	2	0	0	150.124	150.706	181.052	214.238	248.897	284.429	320.479	359.015	407.487	455.818	503.974	551.945	599.721	647.303
SC(N(C)C)=S	6039	121.216	C3H7NS2	dimethylcarbamodithioic acid	13	6	InChI=1S/C3H7NS2/c1-4(2)3(5)6/h1-2H3,(H,5,6)	InChIKey=MZGNSEAPZQGJRB-UHFFFAOYSA-N	181.95	Pred	-4.68	Pred	N		3	7	0	0	0	0	0	0	0	1	0	0	2	0	0	159.063	159.593	187.282	217.582	249.247	281.717	314.673	350.09	395.426	440.609	485.614	530.419	575.027	619.438
BrC1CN1	6040	121.965	C2H4BrN	2-bromoaziridine	8	4	InChI=1S/C2H4BrN/c3-2-1-4-2/h2,4H,1H2	InChIKey=SYXIOJUTNPSUMJ-UHFFFAOYSA-N	120.45	Pred	-10.71	Pred	N		2	4	0	0	1	0	0	0	0	1	0	0	0	0	0	198.504	198.814	218.121	239.757	261.888	284.309	306.879	329.517	352.179	374.817	397.412	419.948	442.419	464.816
O=C(S)C(=O)S	6049	122.156	C2H2O2S2	ethanebis(thioic) S,S-acid	8	6	InChI=1S/C2H2O2S2/c3-1(5)2(4)6/h(H,3,5)(H,4,6)	InChIKey=FSXWCUSOFGPQKK-UHFFFAOYSA-N	221.88	Pred	13.91	Pred	N		2	2	0	0	0	0	0	0	0	0	2	0	2	0	0	-196.776	-196.592	-187.103	-176.023	-164.228	-152.003	-139.5	-124.636	-99.886	-75.255	-50.763	-26.387	-2.124	22.037
SCCP(C)C	6050	122.166	C4H11PS	2-(dimethylphosphaneyl)ethane-1-thiol	17	6	InChI=1S/C4H11PS/c1-5(2)3-4-6/h6H,3-4H2,1-2H3	InChIKey=FVZSUQSDILOCEY-UHFFFAOYSA-N	146.7	Pred	-58.12	Pred	N		4	11	0	0	0	0	0	0	0	0	0	1	1	0	0	31.738	32.55	74.792	119.657	165.966	213.122	260.758	309.733	363.687	417.522	472.263	530.939	589.624	647.881
CCP(=S)CC	6051	122.166	C4H11PS	diethylphosphine sulfide	17	6	InChI=1S/C4H11PS/c1-3-5(6)4-2/h5H,3-4H2,1-2H3	InChIKey=GQMIGIPYQLWEAU-UHFFFAOYSA-N	122.86	Pred	-125.12	Pred	N		4	11	0	0	0	0	0	0	0	0	0	1	1	0	0	61.814	62.65	106.295	152.959	201.417	251.026	301.397	353.351	410.508	467.756	526.101	588.558	651.198	713.572
S=P(C)(C)CC	6052	122.166	C4H11PS	ethyldimethylphosphine sulfide	17	6	InChI=1S/C4H11PS/c1-4-5(2,3)6/h4H2,1-3H3	InChIKey=XCXWPFQLGAAMFO-UHFFFAOYSA-N	120.72	Pred	-133.93	Pred	N		4	11	0	0	0	0	0	0	0	0	0	1	1	0	0	-71.79	-70.958	-27.754	18.168	65.604	113.951	162.819	213.064	268.315	323.473	379.556	439.582	499.638	559.279
OC1CSSC1	6053	122.2	C3H6OS2	1,2-dithiolan-4-ol	12	6	InChI=1S/C3H6OS2/c4-3-1-5-6-2-3/h3-4H,1-2H2	InChIKey=NDIXRKIWFJYELO-UHFFFAOYSA-N	211.36	Pred	32.18	Pred	Y	(DNP 2017)	3	6	0	0	0	0	0	0	0	0	1	0	2	0	0	-94.378	-93.907	-69.241	-41.973	-13.371	16.028	45.925	78.307	120.634	162.841	204.897	246.805	288.544	330.126
S=C(SC)OC	6054	122.2	C3H6OS2	O,S-dimethyl carbonodithioate	12	6	InChI=1S/C3H6OS2/c1-4-3(5)6-2/h1-2H3	InChIKey=LABVNFAVENLDHB-UHFFFAOYSA-N	170.78	Pred	-14.09	Pred	Y	(DNP 2017)	3	6	0	0	0	0	0	0	0	0	1	0	2	0	0	-15.415	-14.978	7.911	33.187	59.69	86.917	114.594	144.712	184.756	224.662	264.407	303.981	343.388	382.622
CSC(SC)=O	6055	122.2	C3H6OS2	S,S-dimethyl carbonodithioate	12	6	InChI=1S/C3H6OS2/c1-5-3(4)6-2/h1-2H3	InChIKey=IUXMJLLWUTWQFX-UHFFFAOYSA-N	179.1	Pred	-19.97	Pred	Y	(Thiel et al. 2010)	3	6	0	0	0	0	0	0	0	0	1	0	2	0	0	-104.182	-103.786	-83.119	-60.186	-36.112	-11.364	13.805	41.395	78.896	116.246	153.424	190.435	227.264	263.925
CSC(NN)=S	6056	122.204	C2H6N2S2	methyl hydrazinecarbodithioate	12	6	InChI=1S/C2H6N2S2/c1-6-2(5)4-3/h3H2,1H3,(H,4,5)	InChIKey=ILAXBOIRSPXAMM-UHFFFAOYSA-N	220.61	Pred	39.5	Pred	N		2	6	0	0	0	0	0	0	0	2	0	0	2	0	0	188.452	189.011	218.018	249.469	282.155	315.542	349.346	385.55	431.631	477.532	523.219	568.692	613.948	658.991
C1=CSSS1	6057	122.218	C2H2S3	1,2,3-trithiole	7	5	InChI=1S/C2H2S3/c1-2-4-5-3-1/h1-2H	InChIKey=QZQIWEZRSIPYCU-UHFFFAOYSA-N	186.56	Pred	18.3	Pred	N		2	2	0	0	0	0	0	0	0	0	0	0	3	0	0	92.297	92.157	85.936	82.361	80.11	78.712	77.919	80.835	98.743	116.607	134.408	152.151	169.843	187.486
S=C1SCS1	6058	122.218	C2H2S3	1,3-dithietane-2-thione	7	5	InChI=1S/C2H2S3/c3-2-4-1-5-2/h1H2	InChIKey=AOILGVJZQNPLBX-UHFFFAOYSA-N	249.84	Pred	53.13	Pred	N		2	2	0	0	0	0	0	0	0	0	0	0	3	0	0	165.683	165.559	160.048	157.182	155.621	154.883	154.729	158.255	176.772	195.217	213.59	231.898	250.138	268.333
CSCCSC	6059	122.244	C4H10S2	1,2-bis(methylthio)ethane	16	6	InChI=1S/C4H10S2/c1-5-3-4-6-2/h3-4H2,1-2H3	InChIKey=UJTDKNZVLGVLFT-UHFFFAOYSA-N	183	Exp	-45.22	Pred	Y	(Burdock and Fenaroli 2010)	4	10	0	0	0	0	0	0	0	0	0	0	2	0	0	57.757	58.414	92.563	129.782	168.641	208.466	248.871	291.779	344.623	397.305	449.781	502.028	554.044	605.82
C(C)SSC(C)	6060	122.244	C4H10S2	1,2-diethyldisulfane	16	6	InChI=1S/C4H10S2/c1-3-5-6-4-2/h3-4H2,1-2H3	InChIKey=CETBSQOFQKLHHZ-UHFFFAOYSA-N	154.1	Exp	-101.5	Exp	Y	(Bailey et al. 1961, Bailey et al. 1961, DNP 2017)	4	10	0	0	0	0	0	0	0	0	0	0	2	0	0	22.044	22.693	56.599	93.68	132.487	172.33	212.804	255.828	308.826	361.68	414.348	466.806	519.042	571.056
CSSC(C)(C)	6061	122.244	C4H10S2	1-isopropyl-2-methyldisulfane	16	6	InChI=1S/C4H10S2/c1-4(2)6-5-3/h4H,1-3H3	InChIKey=MRCFHOIQEFOJEC-UHFFFAOYSA-N	145.58	Pred	-56.59	Pred	N		4	10	0	0	0	0	0	0	0	0	0	0	2	0	0	19.232	19.892	54.321	91.845	131.032	171.223	212.021	255.341	308.619	361.754	414.694	467.414	519.911	572.173
CSSC(CC)	6062	122.244	C4H10S2	1-methyl-2-propyldisulfane	16	6	InChI=1S/C4H10S2/c1-3-4-6-5-2/h3-4H2,1-2H3	InChIKey=PUCHCUYBORIUSM-UHFFFAOYSA-N	158.83	Pred	-45.22	Pred	Y	(Irwin et al. 2012, DNP 2017)	4	10	0	0	0	0	0	0	0	0	0	0	2	0	0	19.25	19.904	53.969	91.196	130.125	170.085	210.67	253.796	306.884	359.833	412.59	465.135	517.461	569.555
SCCSCC	6063	122.244	C4H10S2	2-(ethylthio)ethane-1-thiol	16	6	InChI=1S/C4H10S2/c1-2-6-4-3-5/h5H,2-4H2,1H3	InChIKey=IYQVQZXLTJHEKZ-UHFFFAOYSA-N	171.68	Pred	-40.44	Pred	N		4	10	0	0	0	0	0	0	0	0	0	0	2	0	0	48.537	49.21	84.423	122.8	162.882	203.987	245.701	289.939	344.134	398.179	452.022	505.653	559.049	612.213
CC(S)(C)CS	6064	122.244	C4H10S2	2-methylpropane-1,2-dithiol	16	6	InChI=1S/C4H10S2/c1-4(2,6)3-5/h5-6H,3H2,1-2H3	InChIKey=RSJZKUQJWIKWDY-UHFFFAOYSA-N	163.16	Pred	-40.69	Pred	Y	(DNP 2017)	4	10	0	0	0	0	0	0	0	0	0	0	2	0	0	25.764	26.483	63.771	104.055	145.936	188.751	232.127	277.999	333.787	389.407	444.812	499.988	554.918	609.604
SCCCSC	6065	122.244	C4H10S2	3-(methylthio)propane-1-thiol	16	6	InChI=1S/C4H10S2/c1-6-4-2-3-5/h5H,2-4H2,1H3	InChIKey=GLSINCGJNDJREL-UHFFFAOYSA-N	171.68	Pred	-40.44	Pred	N		4	10	0	0	0	0	0	0	0	0	0	0	2	0	0	52.237	52.921	88.64	127.524	168.107	209.698	251.894	296.617	351.285	405.801	460.116	514.216	568.08	621.709
SC(CC)CS	6066	122.244	C4H10S2	butane-1,2-dithiol	16	6	InChI=1S/C4H10S2/c1-2-4(6)3-5/h4-6H,2-3H2,1H3	InChIKey=LFTMJBWNOFFSRW-UHFFFAOYSA-N	171.62	Pred	-46.93	Pred	Y	(The Good Scents Company)	4	10	0	0	0	0	0	0	0	0	0	0	2	0	0	33.844	34.554	71.378	111.325	152.947	195.563	238.778	284.508	340.184	395.7	451.016	506.107	560.969	615.581
SCCCCS	6067	122.244	C4H10S2	butane-1,4-dithiol	16	6	InChI=1S/C4H10S2/c5-3-1-2-4-6/h5-6H,1-4H2	InChIKey=SMTOKHQOVJRXLK-UHFFFAOYSA-N	195.5	Exp	-53.9	Exp	Y	(The Good Scents Company)	4	10	0	0	0	0	0	0	0	0	0	0	2	0	0	54.055	54.757	91.293	131.029	172.492	214.984	258.097	303.745	359.342	414.796	470.053	525.089	579.896	634.469
SC(C)C(C)S	6068	122.244	C4H10S2	butane-2,3-dithiol	16	6	InChI=1S/C4H10S2/c1-3(5)4(2)6/h3-6H,1-2H3	InChIKey=TWWSEEHCVDRRRI-UHFFFAOYSA-N	158.7	Pred	-58.2	Pred	Y	(Moharram et al. 2012)	4	10	0	0	0	0	0	0	0	0	0	0	2	0	0	30.643	31.341	67.696	107.102	148.135	190.133	232.715	277.797	332.813	387.66	442.311	496.726	550.902	604.84
CSC(SC)C	6069	122.244	C4H10S2	ethane-1,1-diylbis(methylsulfane)	16	6	InChI=1S/C4H10S2/c1-4(5-2)6-3/h4H,1-3H3	InChIKey=MEZARKNHCDZUJN-UHFFFAOYSA-N	145.58	Pred	-56.59	Pred	N		4	10	0	0	0	0	0	0	0	0	0	0	2	0	0	47.522	48.192	83.034	120.879	160.317	200.7	241.647	285.087	338.459	391.662	444.647	497.408	549.934	602.214
CSCSCC	6070	122.244	C4H10S2	ethyl((methylthio)methyl)sulfane	16	6	InChI=1S/C4H10S2/c1-3-6-4-5-2/h3-4H2,1-2H3	InChIKey=MZEQTJYSLGYJBH-UHFFFAOYSA-N	158.83	Pred	-45.22	Pred	N		4	10	0	0	0	0	0	0	0	0	0	0	2	0	0	63.738	64.401	99.037	136.755	176.113	216.443	257.358	300.782	354.136	407.341	460.333	513.104	565.636	617.929
O=PC(Cl)C=C	6071	122.488	C3H4ClOP	(1-chloroallyl)(oxo)phosphane	10	6	InChI=1S/C3H4ClOP/c1-2-3(4)6-5/h2-3H,1H2	InChIKey=KPRYLXLNRPHYMS-UHFFFAOYSA-N	142.13	Pred	-50.37	Pred	N		3	4	0	0	0	1	0	0	0	0	1	1	0	0	0	-181.066	-180.718	-162.857	-144.559	-126.197	-107.949	-89.93	-72.205	-54.82	-37.783	-20.028	1.496	22.896	43.749
ClC(PO)C#C	6072	122.488	C3H4ClOP	(1-chloroprop-2-yn-1-yl)(hydroxy)phosphane	10	6	InChI=1S/C3H4ClOP/c1-2-3(4)6-5/h1,3,5-6H	InChIKey=HCILGSMJPJJEFK-UHFFFAOYSA-N	186.32	Pred	-8.38	Pred	N		3	4	0	0	0	1	0	0	0	0	1	1	0	0	0	27.039	27.382	45.019	63.214	81.693	100.33	119.037	137.767	156.488	175.167	194.872	218.65	242.596	266.264
O=PCC(Cl)=C	6073	122.488	C3H4ClOP	(2-chloroallyl)(oxo)phosphane	10	6	InChI=1S/C3H4ClOP/c1-3(4)2-6-5/h1-2H2	InChIKey=JAWQPYZKOAYPEK-UHFFFAOYSA-N	135.3	Pred	-51.84	Pred	N		3	4	0	0	0	1	0	0	0	0	1	1	0	0	0	-225.831	-225.479	-207.316	-188.699	-170.004	-151.423	-133.068	-115.01	-97.285	-79.913	-61.83	-39.964	-18.234	2.946
O=PCC=CCl	6074	122.488	C3H4ClOP	(3-chloroallyl)(oxo)phosphane	10	6	InChI=1S/C3H4ClOP/c4-2-1-3-6-5/h1-2H,3H2	InChIKey=WBBALACOQHYGLE-UHFFFAOYSA-N	149.96	Pred	-42.24	Pred	N		3	4	0	0	0	1	0	0	0	0	1	1	0	0	0	-219.063	-218.741	-201.978	-184.717	-167.352	-150.077	-133.013	-116.239	-99.787	-83.681	-66.86	-46.26	-25.788	-5.857
ClC#CPOC	6077	122.488	C3H4ClOP	(chloroethynyl)(methoxy)phosphane	10	6	InChI=1S/C3H4ClOP/c1-5-6-3-2-4/h6H,1H3	InChIKey=AGYZQAZNNHTBBT-UHFFFAOYSA-N	118.39	Pred	-10.44	Pred	N		3	4	0	0	0	1	0	0	0	0	1	1	0	0	0	57.74	58.077	75.614	93.754	112.231	130.9	149.676	168.486	187.307	206.096	225.921	249.823	273.892	297.698
O=P(C)C#CCl	6078	122.488	C3H4ClOP	(chloroethynyl)(methyl)phosphine oxide	10	6	InChI=1S/C3H4ClOP/c1-6(5)3-2-4/h6H,1H3	InChIKey=WJNUXAKYIDVGLT-UHFFFAOYSA-N	157.06	Pred	7.24	Pred	N		3	4	0	0	0	1	0	0	0	0	1	1	0	0	0	-24.768	-24.416	-6.375	12.323	31.389	50.673	70.078	89.539	109.006	128.462	148.954	173.533	198.288	222.773
O=P(CCl)C#C	6080	122.488	C3H4ClOP	(chloromethyl)(ethynyl)phosphine oxide	10	6	InChI=1S/C3H4ClOP/c1-2-6(5)3-4/h1,6H,3H2	InChIKey=MIWAEVAEUCJTDL-UHFFFAOYSA-N	174.3	Pred	-17.29	Pred	N		3	4	0	0	0	1	0	0	0	0	1	1	0	0	0	-6.884	-6.529	11.861	30.924	50.357	70.003	89.762	109.565	129.375	149.169	169.989	194.901	219.986	244.8
O=P1C=CC1Cl	6081	122.488	C3H4ClOP	2-chloro-2H-phosphete 1-oxide	10	6	InChI=1S/C3H4ClOP/c4-3-1-2-6(3)5/h1-3,6H	InChIKey=AZUROOIWDRMKCU-UHFFFAOYSA-N	161.61	Pred	-35.13	Pred	N		3	4	0	0	0	1	0	0	0	0	1	1	0	0	0	-40.028	-39.621	-18.407	3.671	26.221	49.048	72.02	95.061	118.121	141.162	165.247	193.41	221.751	249.831
O=P1C=C(Cl)C1	6083	122.488	C3H4ClOP	3-chloro-2H-phosphete 1-oxide	10	6	InChI=1S/C3H4ClOP/c4-3-1-6(5)2-3/h1,6H,2H2	InChIKey=LOTDSHOYUREIFQ-UHFFFAOYSA-N	152.27	Pred	-29.48	Pred	N		3	4	0	0	0	1	0	0	0	0	1	1	0	0	0	-74.808	-74.398	-53.157	-31.059	-8.492	14.34	37.322	60.37	83.433	106.484	130.569	158.742	187.087	215.165
O=P1C(Cl)=CC1	6085	122.488	C3H4ClOP	4-chloro-2H-phosphete 1-oxide	10	6	InChI=1S/C3H4ClOP/c4-3-1-2-6(3)5/h1,6H,2H2	InChIKey=FVHLNQDRZYETBK-UHFFFAOYSA-N	152.27	Pred	-29.48	Pred	N		3	4	0	0	0	1	0	0	0	0	1	1	0	0	0	-49.438	-49.028	-27.79	-5.688	16.894	39.752	62.765	85.847	108.95	132.039	156.173	184.386	212.776	240.904
ClC1(CP)CC1	6087	122.532	C4H8ClP	((1-chlorocyclopropyl)methyl)phosphane	14	6	InChI=1S/C4H8ClP/c5-4(3-6)1-2-4/h1-3,6H2	InChIKey=WYOFLFQXOHQNHF-UHFFFAOYSA-N	114.35	Pred	-41.04	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	96.639	97.323	132.793	169.798	207.686	246.081	284.745	323.525	362.324	401.077	440.809	484.572	528.425	571.934
ClC1C(CP)C1	6088	122.532	C4H8ClP	((2-chlorocyclopropyl)methyl)phosphane	14	6	InChI=1S/C4H8ClP/c5-4-1-3(4)2-6/h3-4H,1-2,6H2	InChIKey=NNMJSCHHLLIHOU-UHFFFAOYSA-N	132.44	Pred	-49.83	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	105.069	105.748	140.759	177.352	214.858	252.897	291.216	329.672	368.147	406.588	446.012	489.463	533.013	576.228
ClCC1(P)CC1	6089	122.532	C4H8ClP	(1-(chloromethyl)cyclopropyl)phosphane	14	6	InChI=1S/C4H8ClP/c5-3-4(6)1-2-4/h1-3,6H2	InChIKey=NERZVQQEJPXOOH-UHFFFAOYSA-N	139.41	Pred	-33.72	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	107.243	107.904	142.189	178.003	214.698	251.892	289.357	326.937	364.533	402.081	440.61	483.16	525.808	568.107
CPC(C=C)Cl	6090	122.532	C4H8ClP	(1-chloroallyl)(methyl)phosphane	14	6	InChI=1S/C4H8ClP/c1-3-4(5)6-2/h3-4,6H,1H2,2H3	InChIKey=SJJNXZZPPDYMIB-UHFFFAOYSA-N	99.26	Pred	-82.93	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	88.566	89.221	123.109	158.378	194.453	230.996	267.791	304.698	341.616	378.493	416.354	458.238	500.223	541.868
ClC(P)CC=C	6091	122.532	C4H8ClP	(1-chlorobut-3-en-1-yl)phosphane	14	6	InChI=1S/C4H8ClP/c1-2-3-4(5)6/h2,4H,1,3,6H2	InChIKey=AYGWPBFWYZYSIT-UHFFFAOYSA-N	119.6	Pred	-68.81	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	106.529	107.191	141.378	177.026	213.528	250.539	287.823	325.231	362.659	400.055	438.436	480.838	523.348	565.517
ClCC(P)C=C	6092	122.532	C4H8ClP	(1-chlorobut-3-en-2-yl)phosphane	14	6	InChI=1S/C4H8ClP/c1-2-4(6)3-5/h2,4H,1,3,6H2	InChIKey=QPCMGRVWOXPHEO-UHFFFAOYSA-N	132.17	Pred	-65.14	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	88.06	88.718	122.887	158.531	195.037	232.046	269.335	306.743	344.184	381.578	419.96	462.367	504.879	547.046
ClC1(P)CCC1	6093	122.532	C4H8ClP	(1-chlorocyclobutyl)phosphane	14	6	InChI=1S/C4H8ClP/c5-4(6)2-1-3-4/h1-3,6H2	InChIKey=QXEZAPDPUVJQBU-UHFFFAOYSA-N	116.5	Pred	-42.17	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	93.068	93.781	130.616	169.041	208.379	248.242	288.392	328.661	368.965	409.219	450.462	495.723	541.091	586.119
CPC1(CC1)Cl	6094	122.532	C4H8ClP	(1-chlorocyclopropyl)(methyl)phosphane	14	6	InChI=1S/C4H8ClP/c1-6-4(5)2-3-4/h6H,2-3H2,1H3	InChIKey=BRSWTXXCNOIFJO-UHFFFAOYSA-N	93.85	Pred	-55.21	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	114.673	115.348	150.316	186.719	223.94	261.625	299.559	337.594	375.632	413.623	452.588	495.582	538.661	581.403
ClC(PC=C)C	6095	122.532	C4H8ClP	(1-chloroethyl)(vinyl)phosphane	14	6	InChI=1S/C4H8ClP/c1-3-6-4(2)5/h3-4,6H,1H2,2H3	InChIKey=ADLUWPIXAQGESN-UHFFFAOYSA-N	99.26	Pred	-82.93	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	104.782	105.429	138.985	173.927	209.683	245.915	282.404	319.012	355.637	392.218	429.793	471.391	513.093	554.453
CCPC(Cl)=C	6096	122.532	C4H8ClP	(1-chlorovinyl)(ethyl)phosphane	14	6	InChI=1S/C4H8ClP/c1-3-6-4(2)5/h6H,2-3H2,1H3	InChIKey=FGMKUGNHBGBVIP-UHFFFAOYSA-N	91.93	Pred	-84.55	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	92.942	93.561	125.714	159.247	193.591	228.41	263.482	298.674	333.881	369.04	405.196	445.374	485.65	525.595
CP(C)C(Cl)=C	6097	122.532	C4H8ClP	(1-chlorovinyl)dimethylphosphane	14	6	InChI=1S/C4H8ClP/c1-4(5)6(2)3/h1H2,2-3H3	InChIKey=DDNWQHMTCBIIIZ-UHFFFAOYSA-N	92.91	Pred	-84.95	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	81.396	82.028	114.694	148.609	183.24	218.293	253.566	288.929	324.302	359.614	395.906	436.223	476.633	516.704
CC1(P)CC1Cl	6098	122.532	C4H8ClP	(2-chloro-1-methylcyclopropyl)phosphane	14	6	InChI=1S/C4H8ClP/c1-4(6)2-3(4)5/h3H,2,6H2,1H3	InChIKey=KSDATMOYWBYMOQ-UHFFFAOYSA-N	120.3	Pred	-41.43	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	116.786	117.44	151.296	186.619	222.773	259.419	296.314	333.316	370.329	407.292	445.232	487.184	529.241	570.953
CPCC(Cl)=C	6099	122.532	C4H8ClP	(2-chloroallyl)(methyl)phosphane	14	6	InChI=1S/C4H8ClP/c1-4(5)3-6-2/h6H,1,3H2,2H3	InChIKey=FBVJHEICZACBNP-UHFFFAOYSA-N	91.93	Pred	-84.55	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	53.781	54.416	87.454	121.879	157.113	192.814	228.766	264.827	300.903	336.931	373.94	414.975	456.108	496.902
ClC(C=C)CP	6100	122.532	C4H8ClP	(2-chlorobut-3-en-1-yl)phosphane	14	6	InChI=1S/C4H8ClP/c1-2-4(5)3-6/h2,4H,1,3,6H2	InChIKey=OROXAXQBSJIOCA-UHFFFAOYSA-N	119.6	Pred	-68.81	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	72.111	72.773	106.871	142.458	178.914	215.885	253.139	290.517	327.924	365.293	403.648	446.037	488.521	530.674
ClC(C=C)(P)C	6101	122.532	C4H8ClP	(2-chlorobut-3-en-2-yl)phosphane	14	6	InChI=1S/C4H8ClP/c1-3-4(2,5)6/h3H,1,6H2,2H3	InChIKey=QSJLDQOVDCASHN-UHFFFAOYSA-N	97.3	Pred	-66.61	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	103.76	104.426	138.631	174.182	210.504	247.282	284.297	321.416	358.539	395.603	433.656	475.724	517.886	559.706
ClC1C(P)CC1	6102	122.532	C4H8ClP	(2-chlorocyclobutyl)phosphane	14	6	InChI=1S/C4H8ClP/c5-3-1-2-4(3)6/h3-4H,1-2,6H2	InChIKey=WNUNPMFIOFGLHR-UHFFFAOYSA-N	134.52	Pred	-50.98	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	73.865	74.558	110.602	148.29	186.932	226.125	265.614	305.24	344.896	384.522	425.13	469.769	514.502	558.906
CPC1CC1Cl	6103	122.532	C4H8ClP	(2-chlorocyclopropyl)(methyl)phosphane	14	6	InChI=1S/C4H8ClP/c1-6-4-2-3(4)5/h3-4,6H,2H2,1H3	InChIKey=MKKLJEGLEAKUFW-UHFFFAOYSA-N	112.54	Pred	-63.83	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	96.369	97.022	130.889	166.251	202.472	239.19	276.166	313.261	350.373	387.441	425.492	467.568	509.738	551.573
ClCCPC=C	6104	122.532	C4H8ClP	(2-chloroethyl)(vinyl)phosphane	14	6	InChI=1S/C4H8ClP/c1-2-6-4-3-5/h2,6H,1,3-4H2	InChIKey=GCHXOXUPVBPEMS-UHFFFAOYSA-N	126.3	Pred	-67.54	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	81.675	82.33	116.226	151.6	187.851	224.617	261.666	298.843	336.052	373.225	411.403	453.601	495.901	537.873
CCPC=CCl	6105	122.532	C4H8ClP	(2-chlorovinyl)(ethyl)phosphane	14	6	InChI=1S/C4H8ClP/c1-2-6-4-3-5/h3-4,6H,2H2,1H3	InChIKey=FZQYGWPTYLKATI-UHFFFAOYSA-N	107.69	Pred	-74.63	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	72.684	73.329	106.731	141.571	177.273	213.473	249.947	286.551	323.188	359.784	397.378	439	480.725	522.116
CP(C)C=CCl	6106	122.532	C4H8ClP	(2-chlorovinyl)dimethylphosphane	14	6	InChI=1S/C4H8ClP/c1-6(2)4-3-5/h3-4H,1-2H3	InChIKey=ROKHARRZZLHCTC-UHFFFAOYSA-N	108.64	Pred	-75.04	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	61.299	61.943	94.993	129.345	164.458	200.016	235.807	271.707	307.619	343.484	380.331	421.203	462.173	502.806
CPCC=CCl	6107	122.532	C4H8ClP	(3-chloroallyl)(methyl)phosphane	14	6	InChI=1S/C4H8ClP/c1-6-4-2-3-5/h2-3,6H,4H2,1H3	InChIKey=PONLRRWIHNMYKD-UHFFFAOYSA-N	107.69	Pred	-74.63	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	68.979	69.62	102.77	137.368	172.8	208.732	244.935	281.251	317.598	353.908	391.2	432.525	473.944	515.032
ClC(CCP)=C	6108	122.532	C4H8ClP	(3-chlorobut-3-en-1-yl)phosphane	14	6	InChI=1S/C4H8ClP/c1-4(5)2-3-6/h1-3,6H2	InChIKey=HYVOBWNBABOFKV-UHFFFAOYSA-N	112.5	Pred	-70.36	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	70.147	70.79	104.075	138.848	174.496	210.655	247.093	283.662	320.258	356.821	394.367	435.944	477.623	518.959
CC(P)C(Cl)=C	6109	122.532	C4H8ClP	(3-chlorobut-3-en-2-yl)phosphane	14	6	InChI=1S/C4H8ClP/c1-3(5)4(2)6/h4H,1,6H2,2H3	InChIKey=PCDMIQWLNUBOLP-UHFFFAOYSA-N	98.14	Pred	-82.05	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	68.513	69.176	103.638	139.508	176.195	213.369	250.797	288.336	325.891	363.395	401.888	444.4	487.013	529.283
ClC1CC(P)C1	6110	122.532	C4H8ClP	(3-chlorocyclobutyl)phosphane	14	6	InChI=1S/C4H8ClP/c5-3-1-4(6)2-3/h3-4H,1-2,6H2	InChIKey=IZTUKKLXJLNDAD-UHFFFAOYSA-N	134.52	Pred	-50.98	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	72.433	73.132	109.26	147.043	185.787	225.082	264.677	304.412	344.177	383.908	424.627	469.378	514.229	558.747
ClC=CCCP	6111	122.532	C4H8ClP	(4-chlorobut-3-en-1-yl)phosphane	14	6	InChI=1S/C4H8ClP/c5-3-1-2-4-6/h1,3H,2,4,6H2	InChIKey=BNEZEIRCFRJXNK-UHFFFAOYSA-N	127.75	Pred	-60.59	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	85.298	85.952	119.706	154.988	191.178	227.902	264.918	302.073	339.266	376.425	414.583	456.764	499.057	541.009
CC(P)C=CCl	6112	122.532	C4H8ClP	(4-chlorobut-3-en-2-yl)phosphane	14	6	InChI=1S/C4H8ClP/c1-4(6)2-3-5/h2-4H,6H2,1H3	InChIKey=YCYDCTPOVHRCIH-UHFFFAOYSA-N	113.74	Pred	-72.18	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	80.492	81.148	115.184	150.665	186.989	223.821	260.919	298.145	335.396	372.604	410.802	453.03	495.348	537.34
ClC(P)C1CC1	6113	122.532	C4H8ClP	(chloro(cyclopropyl)methyl)phosphane	14	6	InChI=1S/C4H8ClP/c5-4(6)3-1-2-3/h3-4H,1-2,6H2	InChIKey=XQTSYPLJURLBMX-UHFFFAOYSA-N	125.27	Pred	-57.3	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	124.29	124.97	160.161	196.902	234.539	272.695	311.126	349.684	388.266	426.803	466.327	509.873	553.529	596.84
ClCPC1CC1	6114	122.532	C4H8ClP	(chloromethyl)(cyclopropyl)phosphane	14	6	InChI=1S/C4H8ClP/c5-3-6-4-1-2-4/h4,6H,1-3H2	InChIKey=KEVIXXFQMYHJRP-UHFFFAOYSA-N	131.9	Pred	-56.05	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	141.508	142.151	175.445	210.294	246.033	282.291	318.824	355.478	392.167	428.812	466.444	508.103	549.871	591.299
CP(CCl)C=C	6115	122.532	C4H8ClP	(chloromethyl)(methyl)(vinyl)phosphane	14	6	InChI=1S/C4H8ClP/c1-3-6(2)4-5/h3H,1,4H2,2H3	InChIKey=UADREEMTQAVLBK-UHFFFAOYSA-N	127.22	Pred	-67.96	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	110.555	111.198	144.509	179.153	214.571	250.446	286.565	322.796	359.037	395.244	432.425	473.639	514.957	555.932
ClC(P1CC1)C	6116	122.532	C4H8ClP	1-(1-chloroethyl)phosphirane	14	6	InChI=1S/C4H8ClP/c1-4(5)6-2-3-6/h4H,2-3H2,1H3	InChIKey=MTCLCPKDGBYEFH-UHFFFAOYSA-N	110.78	Pred	-66.52	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	163.08	163.763	198.892	235.472	272.888	310.796	348.962	387.246	425.55	463.815	503.072	546.356	589.74	632.792
ClCCP1CC1	6117	122.532	C4H8ClP	1-(2-chloroethyl)phosphirane	14	6	InChI=1S/C4H8ClP/c5-1-2-6-3-4-6/h1-4H2	InChIKey=RITFLJKVJUPHSF-UHFFFAOYSA-N	137.31	Pred	-51.28	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	133.198	133.869	168.67	205.011	242.236	279.984	318.013	356.171	394.364	432.518	471.667	514.846	558.134	601.088
ClCP1CCC1	6118	122.532	C4H8ClP	1-(chloromethyl)phosphetane	14	6	InChI=1S/C4H8ClP/c5-4-6-2-1-3-6/h1-4H2	InChIKey=LXYQNCKPOKGRRU-UHFFFAOYSA-N	139.37	Pred	-52.44	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	131.342	132.027	167.66	204.885	243.033	281.718	320.698	359.813	398.966	438.089	478.208	522.366	566.622	610.553
ClC1CP1CC	6119	122.532	C4H8ClP	2-chloro-1-ethylphosphirane	14	6	InChI=1S/C4H8ClP/c1-2-6-3-4(6)5/h4H,2-3H2,1H3	InChIKey=ICKCHRWTPFZQTI-UHFFFAOYSA-N	118.12	Pred	-59	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	155.846	156.5	190.364	225.697	261.894	298.591	335.561	372.648	409.773	446.859	484.934	527.043	569.256	611.132
CP1C(Cl)CC1	6120	122.532	C4H8ClP	2-chloro-1-methylphosphetane	14	6	InChI=1S/C4H8ClP/c1-6-3-2-4(6)5/h4H,2-3H2,1H3	InChIKey=KYTYGTZDOLBWCE-UHFFFAOYSA-N	120.26	Pred	-60.14	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	100.673	101.366	137.266	174.703	213.021	251.855	290.962	330.2	369.469	408.695	448.918	493.175	537.528	581.544
ClC1PCCC1	6121	122.532	C4H8ClP	2-chlorophospholane	14	6	InChI=1S/C4H8ClP/c5-4-2-1-3-6-4/h4,6H,1-3H2	InChIKey=QRRUFWMAIUYUTR-UHFFFAOYSA-N	121.46	Pred	-60.86	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	66.773	67.483	104.166	142.569	181.969	221.955	262.269	302.744	343.266	383.77	425.275	470.813	516.465	561.787
CP1CC(Cl)C1	6122	122.532	C4H8ClP	3-chloro-1-methylphosphetane	14	6	InChI=1S/C4H8ClP/c1-6-2-4(5)3-6/h4H,2-3H2,1H3	InChIKey=BYGXZNNGOSOZPO-UHFFFAOYSA-N	120.26	Pred	-60.14	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	80.671	81.368	117.51	155.175	193.704	232.743	272.042	311.471	350.917	390.324	430.722	475.143	519.672	563.858
ClC1CCPC1	6123	122.532	C4H8ClP	3-chlorophospholane	14	6	InChI=1S/C4H8ClP/c5-4-1-2-6-3-4/h4,6H,1-3H2	InChIKey=ZGDSJDDVBPACEO-UHFFFAOYSA-N	121.46	Pred	-60.86	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	28.13	28.851	66.197	105.26	145.322	185.964	226.927	268.046	309.211	350.35	392.489	438.662	484.939	530.881
ClCPCC=C	6124	122.532	C4H8ClP	allyl(chloromethyl)phosphane	14	6	InChI=1S/C4H8ClP/c1-2-3-6-4-5/h2,6H,1,3-4H2	InChIKey=CUPUPWMKDMVGPW-UHFFFAOYSA-N	126.3	Pred	-67.54	Pred	N		4	8	0	0	0	1	0	0	0	0	0	1	0	0	0	117.533	118.173	151.146	185.585	220.877	256.674	292.745	328.937	365.158	401.341	438.515	479.72	521.025	561.991
CSC(C=C)Cl	6125	122.61	C4H7ClS	(1-chloroallyl)(methyl)sulfane	13	6	InChI=1S/C4H7ClS/c1-3-4(5)6-2/h3-4H,1H2,2H3	InChIKey=CHPZPTSBOWCWKO-UHFFFAOYSA-N	127.3	Pred	-65.05	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	80.245	80.738	106.225	133.491	161.721	190.53	219.677	250.101	285.492	320.8	355.976	391.019	425.919	460.664
CSC1(CC1)Cl	6126	122.61	C4H7ClS	(1-chlorocyclopropyl)(methyl)sulfane	13	6	InChI=1S/C4H7ClS/c1-6-4(5)2-3-4/h2-3H2,1H3	InChIKey=IIUJCDTVYGHHMU-UHFFFAOYSA-N	122.13	Pred	-37.26	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	106.905	107.431	134.651	163.708	193.739	224.351	255.297	287.518	324.694	361.78	398.733	435.551	472.216	508.726
SCC1(CC1)Cl	6127	122.61	C4H7ClS	(1-chlorocyclopropyl)methanethiol	13	6	InChI=1S/C4H7ClS/c5-4(3-6)1-2-4/h6H,1-3H2	InChIKey=SCSJFYNMDLDEES-UHFFFAOYSA-N	135.87	Pred	-32.21	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	97.902	98.443	126.37	156.184	187.012	218.439	250.212	283.258	321.273	359.195	396.995	434.653	472.156	509.516
ClC(SC=C)C	6128	122.61	C4H7ClS	(1-chloroethyl)(vinyl)sulfane	13	6	InChI=1S/C4H7ClS/c1-3-6-4(2)5/h3-4H,1H2,2H3	InChIKey=UTMCUHCXICHJIA-UHFFFAOYSA-N	127.3	Pred	-65.05	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	73.448	73.962	100.481	128.784	158.071	187.943	218.159	249.659	286.132	322.515	358.784	394.916	430.901	466.738
CSC(Cl)=CC	6129	122.61	C4H7ClS	(1-chloroprop-1-en-1-yl)(methyl)sulfane	13	6	InChI=1S/C4H7ClS/c1-3-4(5)6-2/h3H,1-2H3	InChIKey=FIIIWKFBYPBVMI-UHFFFAOYSA-N	129.13	Pred	-65.65	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	54.344	54.841	80.519	107.945	136.322	165.268	194.555	225.112	260.639	296.08	331.393	366.567	401.603	436.482
CSC(C)=CCl	6130	122.61	C4H7ClS	(1-chloroprop-1-en-2-yl)(methyl)sulfane	13	6	InChI=1S/C4H7ClS/c1-4(3-5)6-2/h3H,1-2H3	InChIKey=RLMNHJVYAASWLF-UHFFFAOYSA-N	129.13	Pred	-65.65	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	56.137	56.631	82.16	109.424	137.64	166.417	195.527	225.907	261.253	296.51	331.634	366.622	401.464	436.154
CCSC(Cl)=C	6131	122.61	C4H7ClS	(1-chlorovinyl)(ethyl)sulfane	13	6	InChI=1S/C4H7ClS/c1-3-6-4(2)5/h2-3H2,1H3	InChIKey=KBZHSJKNFLEVHP-UHFFFAOYSA-N	120.3	Pred	-66.57	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	71.984	72.492	98.897	127.106	156.301	186.091	216.231	247.657	284.063	320.38	356.582	392.643	428.569	464.343
CSCC(Cl)=C	6132	122.61	C4H7ClS	(2-chloroallyl)(methyl)sulfane	13	6	InChI=1S/C4H7ClS/c1-4(5)3-6-2/h1,3H2,2H3	InChIKey=IKUBOMWNKPIRPX-UHFFFAOYSA-N	120.3	Pred	-66.57	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	70.544	71.037	96.532	123.784	151.986	180.758	209.853	240.223	275.561	310.803	345.913	380.884	415.713	450.386
CSC1CC1Cl	6133	122.61	C4H7ClS	(2-chlorocyclopropyl)(methyl)sulfane	13	6	InChI=1S/C4H7ClS/c1-6-4-2-3(4)5/h3-4H,2H2,1H3	InChIKey=ZXJVISSBMBIMCC-UHFFFAOYSA-N	139.98	Pred	-46.11	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	110.796	111.311	138.03	166.62	196.211	226.397	256.93	288.739	325.512	362.192	398.748	435.166	471.432	507.544
SCC1CC1Cl	6134	122.61	C4H7ClS	(2-chlorocyclopropyl)methanethiol	13	6	InChI=1S/C4H7ClS/c5-4-1-3(4)2-6/h3-4,6H,1-2H2	InChIKey=AFANPRVNEKLYCQ-UHFFFAOYSA-N	153.3	Pred	-41.2	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	105.071	105.602	133.111	162.556	193.04	224.141	255.605	288.356	326.08	363.718	401.228	438.61	475.841	512.916
ClCCSC=C	6135	122.61	C4H7ClS	(2-chloroethyl)(vinyl)sulfane	13	6	InChI=1S/C4H7ClS/c1-2-6-4-3-5/h2H,1,3-4H2	InChIKey=KCCNHHACDJEDCX-UHFFFAOYSA-N	153.1	Pred	-50.01	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	83.729	84.243	110.941	139.532	169.157	199.41	230.033	261.949	298.853	335.683	372.389	408.967	445.41	481.706
CSC=C(C)Cl	6136	122.61	C4H7ClS	(2-chloroprop-1-en-1-yl)(methyl)sulfane	13	6	InChI=1S/C4H7ClS/c1-4(5)3-6-2/h3H,1-2H3	InChIKey=FVDZJORLENEEGZ-UHFFFAOYSA-N	129.13	Pred	-65.65	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	47.068	47.561	73.047	100.277	128.449	157.194	186.267	216.616	251.928	287.152	322.245	357.197	392.013	426.667
CCSC=CCl	6137	122.61	C4H7ClS	(2-chlorovinyl)(ethyl)sulfane	13	6	InChI=1S/C4H7ClS/c1-2-6-4-3-5/h3-4H,2H2,1H3	InChIKey=UIRMKTPTPVGOAI-UHFFFAOYSA-N	135.35	Pred	-56.86	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	73.552	74.044	99.595	126.977	155.367	184.366	213.725	244.373	280.005	315.553	350.985	386.289	421.445	456.459
CSCC=CCl	6138	122.61	C4H7ClS	(3-chloroallyl)(methyl)sulfane	13	6	InChI=1S/C4H7ClS/c1-6-4-2-3-5/h2-3H,4H2,1H3	InChIKey=HCIXJOBDKZGWCV-UHFFFAOYSA-N	135.35	Pred	-56.86	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	79.153	79.636	104.739	131.65	159.551	188.043	216.881	247.001	282.103	317.115	352.004	386.757	421.369	455.827
CSC=C(CCl)	6139	122.61	C4H7ClS	(3-chloroprop-1-en-1-yl)(methyl)sulfane	13	6	InChI=1S/C4H7ClS/c1-6-4-2-3-5/h2,4H,3H2,1H3	InChIKey=BSMTZKSHNNDCBK-UHFFFAOYSA-N	161.43	Pred	-49.24	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	63.955	64.438	89.453	116.302	144.149	172.603	201.407	231.504	266.575	301.565	336.43	371.171	405.759	440.202
CSC(CCl)=C	6140	122.61	C4H7ClS	(3-chloroprop-1-en-2-yl)(methyl)sulfane	13	6	InChI=1S/C4H7ClS/c1-4(3-5)6-2/h1,3H2,2H3	InChIKey=POZLPWYAYMOWCS-UHFFFAOYSA-N	147.08	Pred	-58.75	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	62.054	62.549	88.293	115.829	144.332	173.415	202.84	233.537	269.208	304.785	340.242	375.556	410.724	445.747
ClCSC1CC1	6141	122.61	C4H7ClS	(chloromethyl)(cyclopropyl)sulfane	13	6	InChI=1S/C4H7ClS/c5-3-6-4-1-2-4/h4H,1-3H2	InChIKey=OVOPAYJWWWFOPZ-UHFFFAOYSA-N	158.44	Pred	-38.6	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	116.701	117.214	143.739	172.216	201.737	231.885	262.392	294.188	330.966	367.659	404.23	440.667	476.956	513.102
C(Cl)SC=C(C)	6142	122.61	C4H7ClS	(chloromethyl)(prop-1-en-1-yl)sulfane	13	6	InChI=1S/C4H7ClS/c1-2-3-6-4-5/h2-3H,4H2,1H3	InChIKey=DKKWGPWIRMGKKA-UHFFFAOYSA-N	161.43	Pred	-49.24	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	82.954	83.437	108.689	135.775	163.872	192.583	221.655	252.015	287.361	322.628	357.771	392.786	427.663	462.389
ClCSC(C)=C	6143	122.61	C4H7ClS	(chloromethyl)(prop-1-en-2-yl)sulfane	13	6	InChI=1S/C4H7ClS/c1-4(2)6-3-5/h1,3H2,2H3	InChIKey=WUXNWCTUBCFNQV-UHFFFAOYSA-N	147.08	Pred	-58.75	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	84.174	84.662	109.877	136.876	164.847	193.398	222.291	252.46	287.602	322.654	357.584	392.377	427.022	461.521
SC(CCl)(C1)(C1)	6144	122.61	C4H7ClS	1-(chloromethyl)cyclopropane-1-thiol	13	6	InChI=1S/C4H7ClS/c5-3-4(6)1-2-4/h6H,1-3H2	InChIKey=CTMCHTVHDMYBEV-UHFFFAOYSA-N	160.01	Pred	-25.17	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	88.625	89.159	116.889	146.522	177.171	208.423	240.024	272.903	310.755	348.516	386.145	423.64	460.987	498.174
SC(CC=C)Cl	6145	122.61	C4H7ClS	1-chlorobut-3-ene-1-thiol	13	6	InChI=1S/C4H7ClS/c1-2-3-4(5)6/h2,4,6H,1,3H2	InChIKey=BGRRRAFVSLHFIK-UHFFFAOYSA-N	140.92	Pred	-60.04	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	81.318	81.821	107.787	135.58	164.375	193.772	223.521	254.558	290.57	326.504	362.308	397.982	433.51	468.89
SC(C=C)CCl	6146	122.61	C4H7ClS	1-chlorobut-3-ene-2-thiol	13	6	InChI=1S/C4H7ClS/c1-2-4(6)3-5/h2,4,6H,1,3H2	InChIKey=XKQRZSKAWWYULV-UHFFFAOYSA-N	153.03	Pred	-56.5	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	69.281	69.798	96.603	125.25	154.905	185.16	215.772	247.671	284.552	321.347	358.016	394.557	430.95	467.2
SC1(CCC1)Cl	6147	122.61	C4H7ClS	1-chlorocyclobutane-1-thiol	13	6	InChI=1S/C4H7ClS/c5-4(6)2-1-3-4/h6H,1-3H2	InChIKey=QJSFLOMFNNXADN-UHFFFAOYSA-N	137.94	Pred	-33.37	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	62.74	63.287	91.845	122.357	153.928	186.124	218.677	252.523	291.354	330.086	368.697	407.18	445.513	483.694
ClC(C)C1CS1	6148	122.61	C4H7ClS	2-(1-chloroethyl)thiirane	13	6	InChI=1S/C4H7ClS/c1-3(5)4-2-6-4/h3-4H,2H2,1H3	InChIKey=WOIHFPJCIFTANY-UHFFFAOYSA-N	130.41	Pred	-32.76	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	76.903	77.428	104.555	133.632	163.78	194.566	225.73	258.194	295.648	333.02	370.274	407.399	444.386	481.222
ClCCC1CS1	6149	122.61	C4H7ClS	2-(2-chloroethyl)thiirane	13	6	InChI=1S/C4H7ClS/c5-2-1-4-3-6-4/h4H,1-3H2	InChIKey=CGFJEAZVTRONEA-UHFFFAOYSA-N	156.07	Pred	-17.77	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	94.34	94.873	122.502	152.171	182.95	214.405	246.252	279.419	317.577	355.668	393.64	431.489	469.203	506.769
CC1(CCl)CS1	6150	122.61	C4H7ClS	2-(chloromethyl)-2-methylthiirane	13	6	InChI=1S/C4H7ClS/c1-4(2-5)3-6-4/h2-3H2,1H3	InChIKey=RYVLXOUOFMZVRE-UHFFFAOYSA-N	144.43	Pred	-9.22	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	79.35	79.874	107.095	136.243	166.439	197.267	228.457	260.943	298.411	335.794	373.058	410.193	447.178	484.024
CC1C(CCl)S1	6151	122.61	C4H7ClS	2-(chloromethyl)-3-methylthiirane	13	6	InChI=1S/C4H7ClS/c1-3-4(2-5)6-3/h3-4H,2H2,1H3	InChIKey=RQFHPDCEIBFOEU-UHFFFAOYSA-N	149.71	Pred	-21.75	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	81.989	82.513	109.764	138.993	169.312	200.28	231.64	264.31	301.97	339.557	377.027	414.371	451.571	488.636
ClCC1SCC1	6152	122.61	C4H7ClS	2-(chloromethyl)thietane	13	6	InChI=1S/C4H7ClS/c5-3-4-1-2-6-4/h4H,1-3H2	InChIKey=LHIXHINRFDUZGE-UHFFFAOYSA-N	158.06	Pred	-18.95	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	48.465	49.011	77.442	107.978	139.662	172.046	204.834	238.947	278.058	317.11	356.049	394.86	433.539	472.074
SC1(CC1Cl)C	6153	122.61	C4H7ClS	2-chloro-1-methylcyclopropane-1-thiol	13	6	InChI=1S/C4H7ClS/c1-4(6)2-3(4)5/h3,6H,2H2,1H3	InChIKey=BKOSAMGMOBETLF-UHFFFAOYSA-N	141.6	Pred	-32.66	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	93.673	94.21	122.02	151.657	182.279	213.478	245.007	277.808	315.575	353.25	390.79	428.188	465.43	502.525
CC1C(Cl)(C)S1	6154	122.61	C4H7ClS	2-chloro-2,3-dimethylthiirane	13	6	InChI=1S/C4H7ClS/c1-3-4(2,5)6-3/h3H,1-2H3	InChIKey=NLSZOWIWTJCFIM-UHFFFAOYSA-N	112.81	Pred	-20.57	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	77.146	77.675	105.079	134.344	164.626	195.521	226.777	259.323	296.851	334.296	371.617	408.809	445.852	482.755
ClC1(CC)CS1	6155	122.61	C4H7ClS	2-chloro-2-ethylthiirane	13	6	InChI=1S/C4H7ClS/c1-2-4(5)3-6-4/h2-3H2,1H3	InChIKey=SIBSGMXZZADPBM-UHFFFAOYSA-N	119.6	Pred	-16.47	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	87.733	88.263	115.626	144.918	175.264	206.234	237.585	270.229	307.86	345.415	382.847	420.151	457.317	494.335
ClC1(C)SCC1	6156	122.61	C4H7ClS	2-chloro-2-methylthietane	13	6	InChI=1S/C4H7ClS/c1-4(5)2-3-6-4/h2-3H2,1H3	InChIKey=WLHSVWMYGQKCKZ-UHFFFAOYSA-N	121.73	Pred	-17.61	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	33.875	34.421	62.726	93.004	124.361	156.359	188.737	222.414	261.076	299.66	338.126	376.467	414.665	452.71
ClC1C(CC)S1	6157	122.61	C4H7ClS	2-chloro-3-ethylthiirane	13	6	InChI=1S/C4H7ClS/c1-2-3-4(5)6-3/h3-4H,2H2,1H3	InChIKey=VREYDKNLXIDMSW-UHFFFAOYSA-N	137.52	Pred	-25.31	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	100.211	100.743	128.272	157.769	188.355	219.596	251.225	284.163	322.094	359.949	397.697	435.313	472.793	510.125
ClC1SCC1C	6158	122.61	C4H7ClS	2-chloro-3-methylthietane	13	6	InChI=1S/C4H7ClS/c1-3-2-6-4(3)5/h3-4H,2H2,1H3	InChIKey=MYLXBYMUDYAOEW-UHFFFAOYSA-N	139.59	Pred	-26.46	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	53.114	53.662	82.047	112.453	143.965	176.137	208.699	242.568	281.432	320.222	358.899	397.441	435.852	474.113
ClC1CC(C)S1	6159	122.61	C4H7ClS	2-chloro-4-methylthietane	13	6	InChI=1S/C4H7ClS/c1-3-2-4(5)6-3/h3-4H,2H2,1H3	InChIKey=ABWNJIAVASYZQE-UHFFFAOYSA-N	139.59	Pred	-26.46	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	48.336	48.882	77.181	107.508	138.949	171.057	203.562	237.377	276.198	314.938	353.568	392.065	430.433	468.652
SCC(C=C)Cl	6160	122.61	C4H7ClS	2-chlorobut-3-ene-1-thiol	13	6	InChI=1S/C4H7ClS/c1-2-4(5)3-6/h2,4,6H,1,3H2	InChIKey=WPUFMCNDJAJVNO-UHFFFAOYSA-N	140.92	Pred	-60.04	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	70.931	71.432	97.513	125.426	154.34	183.85	213.717	244.866	280.992	317.034	352.952	388.74	424.375	459.867
SC(C)(C=C)Cl	6161	122.61	C4H7ClS	2-chlorobut-3-ene-2-thiol	13	6	InChI=1S/C4H7ClS/c1-3-4(2,5)6/h3,6H,1H2,2H3	InChIKey=AIKTWKXIRLSDBP-UHFFFAOYSA-N	119.42	Pred	-57.61	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	64.062	64.584	91.368	119.873	149.304	179.288	209.601	241.18	277.721	314.168	350.484	386.656	422.686	458.563
SC1CCC1Cl	6162	122.61	C4H7ClS	2-chlorocyclobutane-1-thiol	13	6	InChI=1S/C4H7ClS/c5-3-1-2-4(3)6/h3-4,6H,1-2H2	InChIKey=UMLDPOVMQSZEMP-UHFFFAOYSA-N	155.3	Pred	-42.37	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	60.722	61.272	89.752	120.24	151.825	184.048	216.651	250.547	289.429	328.229	366.905	405.449	443.847	482.097
ClC1SCCC1	6163	122.61	C4H7ClS	2-chlorotetrahydrothiophene	13	6	InChI=1S/C4H7ClS/c5-4-2-1-3-6-4/h4H,1-3H2	InChIKey=PBMRSJFQYCTCPS-UHFFFAOYSA-N	148.1	Pred	-23.62	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	19.354	19.91	48.911	80.045	112.358	145.373	178.808	213.579	253.352	293.064	332.669	372.149	411.498	450.707
ClCC1CSC1	6164	122.61	C4H7ClS	3-(chloromethyl)thietane	13	6	InChI=1S/C4H7ClS/c5-1-4-2-6-3-4/h4H,1-3H2	InChIKey=GMAMNBSJERJKIY-UHFFFAOYSA-N	158.06	Pred	-18.95	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	55.143	55.691	84.181	114.767	146.498	178.912	211.726	245.861	284.995	324.055	363.007	401.826	440.512	479.056
ClC1C(C)(C)S1	6165	122.61	C4H7ClS	3-chloro-2,2-dimethylthiirane	13	6	InChI=1S/C4H7ClS/c1-4(2)3(5)6-4/h3H,1-2H3	InChIKey=VXYKGEDJCDFEQK-UHFFFAOYSA-N	125.49	Pred	-16.87	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	84.71	85.244	112.883	142.389	172.911	204.041	235.526	268.304	306.054	343.723	381.264	418.675	455.943	493.058
CC1SCC1Cl	6166	122.61	C4H7ClS	3-chloro-2-methylthietane	13	6	InChI=1S/C4H7ClS/c1-3-4(5)2-6-3/h3-4H,2H2,1H3	InChIKey=HNCUFXQLUYEZFM-UHFFFAOYSA-N	139.59	Pred	-26.46	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	41.534	42.081	70.468	100.87	132.378	164.543	197.099	230.956	269.814	308.592	347.251	385.784	424.179	462.423
ClC1(C)CSC1	6167	122.61	C4H7ClS	3-chloro-3-methylthietane	13	6	InChI=1S/C4H7ClS/c1-4(5)2-6-3-4/h2-3H2,1H3	InChIKey=HOGBWPBUHLDXSL-UHFFFAOYSA-N	121.73	Pred	-17.61	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	34.254	34.811	63.67	94.49	126.368	158.883	191.759	225.933	265.086	304.152	343.1	381.913	420.579	459.105
SCCC(Cl)=C	6168	122.61	C4H7ClS	3-chlorobut-3-ene-1-thiol	13	6	InChI=1S/C4H7ClS/c1-4(5)2-3-6/h6H,1-3H2	InChIKey=WAUODRXNQVSACO-UHFFFAOYSA-N	134.08	Pred	-61.52	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	61.57	62.083	88.561	116.877	146.189	176.097	206.358	237.899	274.422	310.852	347.165	383.339	419.373	455.251
SC(C(Cl)=C)C	6169	122.61	C4H7ClS	3-chlorobut-3-ene-2-thiol	13	6	InChI=1S/C4H7ClS/c1-3(5)4(2)6/h4,6H,1H2,2H3	InChIKey=MFSUUFHKLBXAIB-UHFFFAOYSA-N	120.23	Pred	-73.06	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	53.649	54.16	80.635	108.86	138.04	167.786	197.869	229.22	265.536	301.761	337.852	373.81	409.616	445.275
SC1CC(Cl)C1	6170	122.61	C4H7ClS	3-chlorocyclobutane-1-thiol	13	6	InChI=1S/C4H7ClS/c5-3-1-4(6)2-3/h3-4,6H,1-2H2	InChIKey=LXCLCMGWKZDDPA-UHFFFAOYSA-N	155.3	Pred	-42.37	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	60.088	60.638	89.341	120.059	151.865	184.316	217.145	251.266	290.372	329.392	368.294	407.06	445.689	484.155
ClC1CCSC1	6171	122.61	C4H7ClS	3-chlorotetrahydrothiophene	13	6	InChI=1S/C4H7ClS/c5-4-1-2-6-3-4/h4H,1-3H2	InChIKey=FYJORLSZDFEGRK-UHFFFAOYSA-N	148.1	Pred	-23.62	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	8.481	9.04	38.151	69.387	101.783	134.878	168.39	203.224	243.063	282.834	322.499	362.035	401.443	440.704
SCCC=CCl	6172	122.61	C4H7ClS	4-chlorobut-3-ene-1-thiol	13	6	InChI=1S/C4H7ClS/c5-3-1-2-4-6/h1,3,6H,2,4H2	InChIKey=PWAHKTPZJBEMTJ-UHFFFAOYSA-N	148.78	Pred	-51.91	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	74.003	74.504	100.574	128.536	157.54	187.168	217.169	248.465	284.746	320.954	357.038	392.993	428.811	464.475
SC(C=CCl)C	6173	122.61	C4H7ClS	4-chlorobut-3-ene-2-thiol	13	6	InChI=1S/C4H7ClS/c1-4(6)2-3-5/h2-4,6H,1H3	InChIKey=WTQYNARVFSXQOD-UHFFFAOYSA-N	135.28	Pred	-63.35	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	62.364	62.869	89.113	117.161	146.206	175.84	205.832	237.104	273.354	309.52	345.563	381.472	417.234	452.857
ClCSCC=C	6174	122.61	C4H7ClS	allyl(chloromethyl)sulfane	13	6	InChI=1S/C4H7ClS/c1-2-3-6-4-5/h2H,1,3-4H2	InChIKey=XAKHMXAZBAGPKG-UHFFFAOYSA-N	153.1	Pred	-50.01	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	95.382	95.881	121.76	149.5	178.242	207.599	237.31	268.307	304.288	340.181	375.96	411.597	447.1	482.456
SC(C1CC1)Cl	6175	122.61	C4H7ClS	chloro(cyclopropyl)methanethiol	13	6	InChI=1S/C4H7ClS/c5-4(6)3-1-2-3/h3-4,6H,1-2H2	InChIKey=AIDSYIHALFDZBZ-UHFFFAOYSA-N	146.39	Pred	-48.59	Pred	N		4	7	0	0	0	1	0	0	0	0	0	0	1	0	0	97.251	97.782	125.279	154.693	185.141	216.208	247.628	280.343	318.027	355.625	393.097	430.436	467.626	504.67
ClC[Si]1(O)CC1	6176	122.623	C3H7ClOSi	1-(chloromethyl)siliran-1-ol	13	6	InChI=1S/C3H7ClOSi/c4-3-6(5)1-2-6/h5H,1-3H2	InChIKey=ZUMJXKOBFDWGTN-UHFFFAOYSA-N	149.38	Pred	14.63	Pred	N		3	7	0	0	0	1	0	0	0	0	1	0	0	0	1	-310.33	-309.663	-275.416	-240.218	-204.507	-168.552	-132.497	-96.452	-60.472	-24.602	11.14	46.737	82.185	117.493
C[Si]1(O)CC1Cl	6177	122.623	C3H7ClOSi	2-chloro-1-methylsiliran-1-ol	13	6	InChI=1S/C3H7ClOSi/c1-6(5)2-3(6)4/h3,5H,2H2,1H3	InChIKey=JOPFQVSEDCMGRX-UHFFFAOYSA-N	130.61	Pred	7.03	Pred	N		3	7	0	0	0	1	0	0	0	0	1	0	0	0	1	-302.238	-301.559	-266.978	-231.525	-195.618	-159.494	-123.293	-87.108	-51.006	-15.015	20.841	56.551	92.109	127.51
C[Si](C)(CCl)C	6178	122.667	C4H11ClSi	(chloromethyl)trimethylsilane	17	6	InChI=1S/C4H11ClSi/c1-6(2,3)4-5/h4H2,1-3H3	InChIKey=OOCUOKHIVGWCTJ-UHFFFAOYSA-N	98.5	Exp	-81.47	Pred	N		4	11	0	0	0	1	0	0	0	0	0	0	0	0	1	-123.403	-122.498	-76.351	-28.743	19.696	68.578	117.648	166.754	215.788	264.681	313.387	361.883	410.162	458.218
C(Br)#C(F)	6182	122.924	C2BrF	1-bromo-2-fluoroethyne	4	4	InChI=1S/C2BrF/c3-1-2-4	InChIKey=DYNZNQBLUJEXQI-UHFFFAOYSA-N	73.14	Pred	-32.66	Pred	N		2	0	0	0	1	0	1	0	0	0	0	0	0	0	0	132.102	131.947	127.024	123.395	119.673	115.918	112.148	108.392	104.654	100.944	97.252	93.579	89.935	86.313
O=CCBr	6183	122.949	C2H3BrO	2-bromoacetaldehyde	7	4	InChI=1S/C2H3BrO/c3-1-2-4/h2H,1H2	InChIKey=NMPVEAUIHMEAQP-UHFFFAOYSA-N	114.67	Pred	-52.88	Pred	Y	(Kladi et al. 2004)	2	3	0	0	1	0	0	0	0	0	1	0	0	0	0	-113.552	-113.399	-102.055	-88.686	-74.978	-61.06	-47.027	-32.929	-18.809	-4.69	9.404	23.472	37.497	51.488
BrC1CO1	6184	122.949	C2H3BrO	2-bromooxirane	7	4	InChI=1S/C2H3BrO/c3-2-1-4-2/h2H,1H2	InChIKey=XOOVDXMNWOFROX-UHFFFAOYSA-N	88.43	Pred	-59.29	Pred	N		2	3	0	0	1	0	0	0	0	0	1	0	0	0	0	4.69	4.874	17.64	32.493	47.701	63.124	78.66	94.255	109.873	125.486	141.073	156.631	172.149	187.622
ClC(Cl)=C1CC1	6185	122.976	C4H4Cl2	(dichloromethylene)cyclopropane	10	6	InChI=1S/C4H4Cl2/c5-4(6)3-1-2-3/h1-2H2	InChIKey=VKLVLALOGWSAOD-UHFFFAOYSA-N	103.84	Pred	-56.46	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	149.153	149.507	167.744	186.554	205.709	225.07	244.539	264.061	283.594	303.112	322.58	342.005	361.374	380.686
ClC(Cl)C1=CC1	6186	122.976	C4H4Cl2	1-(dichloromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4Cl2/c5-4(6)3-1-2-3/h1,4H,2H2	InChIKey=CXMYCKQISYSVQC-UHFFFAOYSA-N	123.76	Pred	-49.71	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	215.566	215.9	233	250.656	268.631	286.798	305.061	323.366	341.672	359.949	378.184	396.364	414.489	432.551
C=C1CC1(Cl)Cl	6187	122.976	C4H4Cl2	1,1-dichloro-2-methylenecyclopropane	10	6	InChI=1S/C4H4Cl2/c1-3-2-4(3,5)6/h1-2H2	InChIKey=ZXJLSJGRBYTJTQ-UHFFFAOYSA-N	85.68	Pred	-43.3	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	161.525	161.878	180.027	198.714	217.714	236.89	256.165	275.478	294.792	314.08	333.322	352.508	371.643	390.701
CC#CC(Cl)Cl	6188	122.976	C4H4Cl2	1,1-dichlorobut-2-yne	10	6	InChI=1S/C4H4Cl2/c1-2-3-4(5)6/h4H,1H3	InChIKey=HIBREDQLOHWYLQ-UHFFFAOYSA-N	128.8	Pred	-12.92	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	142.438	142.747	158.646	175.007	191.65	208.475	225.395	242.363	259.336	276.297	293.211	310.081	326.898	343.654
C=CC=C(Cl)Cl	6189	122.976	C4H4Cl2	1,1-dichlorobuta-1,3-diene	10	6	InChI=1S/C4H4Cl2/c1-2-3-4(5)6/h2-3H,1H2	InChIKey=PDKAXHLOFWCWIH-UHFFFAOYSA-N	43	Exp	-78.68	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	102.263	102.608	120.333	138.624	157.267	176.136	195.129	214.185	233.264	252.338	271.372	290.369	309.317	328.203
ClC(C1C)=C1Cl	6190	122.976	C4H4Cl2	1,2-dichloro-3-methylcycloprop-1-ene	10	6	InChI=1S/C4H4Cl2/c1-2-3(5)4(2)6/h2H,1H3	InChIKey=SVAVMKFZTSBEGK-UHFFFAOYSA-N	99.26	Pred	-45.22	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	246	246.34	263.732	281.719	300.08	318.676	337.406	356.212	375.037	393.861	412.647	431.39	450.086	468.723
C=C1C(Cl)C1Cl	6191	122.976	C4H4Cl2	1,2-dichloro-3-methylenecyclopropane	10	6	InChI=1S/C4H4Cl2/c1-2-3(5)4(2)6/h3-4H,1H2	InChIKey=UABVPNLANXJCKI-UHFFFAOYSA-N	117.46	Pred	-48.09	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	159.923	160.281	178.543	197.371	216.526	235.872	255.316	274.807	294.297	313.76	333.182	352.549	371.86	391.104
C=CC(Cl)=CCl	6192	122.976	C4H4Cl2	1,2-dichlorobuta-1,3-diene	10	6	InChI=1S/C4H4Cl2/c1-2-4(6)3-5/h2-3H,1H2	InChIKey=CRNSOGJNJXTEQG-UHFFFAOYSA-N	95.18	Pred	-78.68	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	94.326	94.668	112.263	130.409	148.902	167.611	186.435	205.322	224.222	243.113	261.968	280.776	299.528	318.23
ClC1=C(Cl)CC1	6193	122.976	C4H4Cl2	1,2-dichlorocyclobut-1-ene	10	6	InChI=1S/C4H4Cl2/c5-3-1-2-4(3)6/h1-2H2	InChIKey=SCKHIBMTSKZHQF-UHFFFAOYSA-N	108.37	Pred	-42.2	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	144.682	145.048	163.942	183.504	203.468	223.668	243.994	264.384	284.794	305.184	325.54	345.851	366.101	386.292
ClC(C1Cl)=C1C	6194	122.976	C4H4Cl2	1,3-dichloro-2-methylcycloprop-1-ene	10	6	InChI=1S/C4H4Cl2/c1-2-3(5)4(2)6/h3H,1H3	InChIKey=JFTWRPUCEOJIHC-UHFFFAOYSA-N	114.31	Pred	-40.83	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	207.955	208.282	224.902	242.033	259.474	277.101	294.831	312.599	330.37	348.118	365.818	383.468	401.061	418.587
ClC1=CC1(C)Cl	6195	122.976	C4H4Cl2	1,3-dichloro-3-methylcycloprop-1-ene	10	6	InChI=1S/C4H4Cl2/c1-4(6)2-3(4)5/h2H,1H3	InChIKey=SWRARDKIOBOMSB-UHFFFAOYSA-N	90.72	Pred	-42.03	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	213.555	213.889	230.959	248.505	266.332	284.324	302.402	320.508	338.614	356.685	374.708	392.675	410.579	428.422
CC(C#CCl)Cl	6196	122.976	C4H4Cl2	1,3-dichlorobut-1-yne	10	6	InChI=1S/C4H4Cl2/c1-4(6)2-3-5/h4H,1H3	InChIKey=UZHLWUKWYKZNEM-UHFFFAOYSA-N	114.11	Pred	-17.21	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	173.12	173.438	189.75	206.543	223.645	240.935	258.336	275.787	293.252	310.706	328.124	345.493	362.813	380.074
C=C(C=CCl)Cl	6197	122.976	C4H4Cl2	1,3-dichlorobuta-1,3-diene	10	6	InChI=1S/C4H4Cl2/c1-4(6)2-3-5/h2-3H,1H2	InChIKey=AESKNZUOHQWKTE-UHFFFAOYSA-N	95.18	Pred	-78.68	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	84.128	84.467	101.936	119.951	138.305	156.868	175.549	194.291	213.044	231.785	250.488	269.143	287.75	306.291
ClC1CC(Cl)=C1	6198	122.976	C4H4Cl2	1,3-dichlorocyclobut-1-ene	10	6	InChI=1S/C4H4Cl2/c5-3-1-4(6)2-3/h1,3H,2H2	InChIKey=OHQUEPQTMPKUPS-UHFFFAOYSA-N	118.46	Pred	-47.64	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	140.44	140.798	159.253	178.368	197.867	217.594	237.438	257.34	277.247	297.14	316.99	336.783	356.526	376.202
ClCCC#CCl	6199	122.976	C4H4Cl2	1,4-dichlorobut-1-yne	10	6	InChI=1S/C4H4Cl2/c5-3-1-2-4-6/h1,3H2	InChIKey=XEWVKAUWLHVBHH-UHFFFAOYSA-N	140.5	Pred	-2	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	183.188	183.507	199.964	216.979	234.346	251.931	269.644	287.423	305.223	323.016	340.777	358.497	376.167	393.786
C(CCl)#C(CCl)	6200	122.976	C4H4Cl2	1,4-dichlorobut-2-yne	10	6	InChI=1S/C4H4Cl2/c5-3-1-2-4-6/h3-4H2	InChIKey=RCHDLEVSZBOHOS-UHFFFAOYSA-N	165.5	Exp	5.54	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	150.367	150.677	166.72	183.308	200.231	217.368	234.616	251.926	269.256	286.574	303.855	321.093	338.28	355.405
ClC=CC=CCl	6201	122.976	C4H4Cl2	1,4-dichlorobuta-1,3-diene	10	6	InChI=1S/C4H4Cl2/c5-3-1-2-4-6/h1-4H	InChIKey=LDZSRRMBFGBOAE-UHFFFAOYSA-N	110.86	Pred	-68.79	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	93.225	93.57	111.192	129.404	147.983	166.795	185.735	204.749	223.789	242.817	261.816	280.765	299.674	318.522
ClC1CC=C1Cl	6202	122.976	C4H4Cl2	1,4-dichlorocyclobut-1-ene	10	6	InChI=1S/C4H4Cl2/c5-3-1-2-4(3)6/h1,4H,2H2	InChIKey=ZJXQPZCDDBFVGZ-UHFFFAOYSA-N	118.46	Pred	-47.64	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	141.679	142.038	160.551	179.732	199.3	219.093	239.004	258.973	278.949	298.915	318.829	338.696	358.509	378.254
ClC(C1)=C1CCl	6203	122.976	C4H4Cl2	1-chloro-2-(chloromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4Cl2/c5-2-3-1-4(3)6/h1-2H2	InChIKey=TYZXLTFOJVWZRG-UHFFFAOYSA-N	133.61	Pred	-33.07	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	223.25	223.571	239.97	256.948	274.276	291.819	309.473	327.183	344.903	362.604	380.265	397.876	415.431	432.926
ClC=C1CC1Cl	6204	122.976	C4H4Cl2	1-chloro-2-(chloromethylene)cyclopropane	10	6	InChI=1S/C4H4Cl2/c5-2-3-1-4(3)6/h2,4H,1H2	InChIKey=CUMPBKFEXQGCKU-UHFFFAOYSA-N	118.38	Pred	-47.36	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	147.565	147.911	165.572	183.824	202.431	221.239	240.162	259.135	278.111	297.067	315.978	334.848	353.655	372.401
ClC1=CC1CCl	6205	122.976	C4H4Cl2	1-chloro-3-(chloromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4Cl2/c5-2-3-1-4(3)6/h1,3H,2H2	InChIKey=SHBUOUIIVARLFA-UHFFFAOYSA-N	128.96	Pred	-42.81	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	229.442	229.768	246.578	263.969	281.701	299.64	317.683	335.775	353.865	371.941	389.976	407.954	425.872	443.734
C=C(C(Cl)=C)Cl	6206	122.976	C4H4Cl2	2,3-dichlorobuta-1,3-diene	10	6	InChI=1S/C4H4Cl2/c1-3(5)4(2)6/h1-2H2	InChIKey=LIFLRQVHKGGNSG-UHFFFAOYSA-N	98	Exp	-88.69	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	81.442	81.799	100.028	118.76	137.8	157.02	176.344	195.71	215.081	234.434	253.74	273.001	292.201	311.346
ClC(Cl)C1C=C1	6207	122.976	C4H4Cl2	3-(dichloromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4Cl2/c5-4(6)3-1-2-3/h1-4H	InChIKey=LNBOMULHBKDXKJ-UHFFFAOYSA-N	119.03	Pred	-59.47	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	217.162	217.508	235.29	253.629	272.296	291.146	310.09	329.069	348.051	367.004	385.911	404.757	423.549	442.274
CC1=CC1(Cl)Cl	6208	122.976	C4H4Cl2	3,3-dichloro-1-methylcycloprop-1-ene	10	6	InChI=1S/C4H4Cl2/c1-3-2-4(3,5)6/h2H,1H3	InChIKey=AQXXBPJUBOOKOQ-UHFFFAOYSA-N	92.88	Pred	-41.4	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	196.947	197.279	214.274	231.735	249.468	267.364	285.341	303.345	321.342	339.306	357.218	375.079	392.869	410.605
CC(Cl)(C#C)Cl	6209	122.976	C4H4Cl2	3,3-dichlorobut-1-yne	10	6	InChI=1S/C4H4Cl2/c1-3-4(2,5)6/h1H,2H3	InChIKey=HKKHMRAUYJLSMA-UHFFFAOYSA-N	84.66	Pred	-46.66	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	147.111	147.45	164.64	182.22	200.023	217.964	235.968	254.002	272.02	290.014	307.952	325.841	343.664	361.433
ClC1(Cl)CC=C1	6210	122.976	C4H4Cl2	3,3-dichlorocyclobut-1-ene	10	6	InChI=1S/C4H4Cl2/c5-4(6)2-1-3-4/h1-2H,3H2	InChIKey=UPIPLUWGOOYSNV-UHFFFAOYSA-N	97.17	Pred	-48.16	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	141.279	141.647	160.642	180.286	200.307	220.547	240.908	261.319	281.742	302.143	322.504	342.815	363.062	383.259
ClCC(C#C)Cl	6211	122.976	C4H4Cl2	3,4-dichlorobut-1-yne	10	6	InChI=1S/C4H4Cl2/c1-2-4(6)3-5/h1,4H,3H2	InChIKey=FNYMSJZNXVMYTR-UHFFFAOYSA-N	132.74	Pred	-41.33	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	159.102	159.43	176.21	193.508	211.113	228.902	246.798	264.733	282.679	300.603	318.487	336.32	354.103	371.822
ClC1C(Cl)C=C1	6212	122.976	C4H4Cl2	3,4-dichlorocyclobut-1-ene	10	6	InChI=1S/C4H4Cl2/c5-3-1-2-4(3)6/h1-4H	InChIKey=MNOAQNJDZROAPA-UHFFFAOYSA-N	128.38	Pred	-53.12	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	141.737	142.11	161.217	180.988	201.144	221.516	242.002	262.539	283.086	303.609	324.084	344.503	364.871	385.176
ClCC1=CC1Cl	6213	122.976	C4H4Cl2	3-chloro-1-(chloromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4Cl2/c5-2-3-1-4(3)6/h1,4H,2H2	InChIKey=WJXWFRBDDCLXQR-UHFFFAOYSA-N	143.28	Pred	-38.63	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	200.693	201.022	217.774	235.096	252.748	270.597	288.54	306.528	324.519	342.488	360.406	378.267	396.075	413.811
ClC1(CCl)C=C1	6214	122.976	C4H4Cl2	3-chloro-3-(chloromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4Cl2/c5-3-4(6)1-2-4/h1-2H,3H2	InChIKey=BHWCPSXFZPXCGV-UHFFFAOYSA-N	120.82	Pred	-39.5	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	204.153	204.488	221.708	239.46	257.509	275.729	294.035	312.368	330.695	348.987	367.232	385.419	403.543	421.598
ClC(CC#C)Cl	6215	122.976	C4H4Cl2	4,4-dichlorobut-1-yne	10	6	InChI=1S/C4H4Cl2/c1-2-3-4(5)6/h1,4H,3H2	InChIKey=GZSQUXHPCHUPPD-UHFFFAOYSA-N	120.18	Pred	-45	Pred	N		4	4	0	0	0	2	0	0	0	0	0	0	0	0	0	164.702	165.029	181.803	199.083	216.662	234.424	252.283	270.184	288.091	305.976	323.825	341.618	359.361	377.041
CCCBr	6216	122.993	C3H7Br	1-bromopropane	11	4	InChI=1S/C3H7Br/c1-2-3-4/h2-3H2,1H3	InChIKey=CYNYIHKIEHGYOZ-UHFFFAOYSA-N	71.1	Exp	-110	Exp	Y	(Gribble 2003)	3	7	0	0	1	0	0	0	0	0	0	0	0	0	0	-22.063	-21.624	4.338	33.089	62.649	92.702	123.043	153.521	184.055	214.581	245.047	275.431	305.727	335.913
CC(C)Br	6217	122.993	C3H7Br	2-bromopropane	11	4	InChI=1S/C3H7Br/c1-3(2)4/h3H,1-2H3	InChIKey=NAMYKGVDVNBCFQ-UHFFFAOYSA-N	59.5	Exp	-89	Exp	N		3	7	0	0	1	0	0	0	0	0	0	0	0	0	0	-28.652	-28.186	-0.83	29.241	60.071	91.361	122.919	154.602	186.329	218.035	249.679	281.242	312.701	344.052
S=P(NC)(C)C	6224	123.154	C3H10NPS	N,P,P-trimethylphosphinothioic amide	16	6	InChI=1S/C3H10NPS/c1-4-5(2,3)6/h1-3H3,(H,4,6)	InChIKey=RNOARWFQKFRPKK-UHFFFAOYSA-N	140.58	Pred	-107.44	Pred	N		3	10	0	0	0	0	0	0	0	1	0	1	1	0	0	-28.722	-27.83	18.227	66.836	116.834	167.64	218.89	271.444	328.967	386.345	444.617	506.812	569.011	630.773
P12P3P1P23	6227	123.895	P4	tricyclo[1.1.0.0(2,4)]tetraphosphane	4	4	InChI=1S/P4/c1-2-3(1)4(1)2	InChIKey=OBSZRRSYVTXPNB-UHFFFAOYSA-N	523.7	Pred	207.57	Pred	N		0	0	0	0	0	0	0	0	0	0	0	4	0	0	0	70.224	69.995	59.633	50.247	41.461	33.13	25.181	17.539	10.18	3.061	0.468	14.621	29.858	44.458
NC(C#CCl)Cl	6229	123.964	C3H3Cl2N	1,3-dichloroprop-2-yn-1-amine	9	6	InChI=1S/C3H3Cl2N/c4-2-1-3(5)6/h3H,6H2	InChIKey=KATBVMLBECVJSS-UHFFFAOYSA-N	151.67	Pred	29.75	Pred	N		3	3	0	0	0	2	0	0	0	1	0	0	0	0	0	217.486	217.855	236.636	255.722	274.98	294.32	313.695	333.059	352.391	371.673	390.888	410.04	429.118	448.119
ClC(Cl)C1=CN1	6230	123.964	C3H3Cl2N	2-(dichloromethyl)-1H-azirine	9	6	InChI=1S/C3H3Cl2N/c4-3(5)2-1-6-2/h1,3,6H	InChIKey=ABWXBZUUYOUCCD-UHFFFAOYSA-N	159.86	Pred	7.71	Pred	N		3	3	0	0	0	2	0	0	0	1	0	0	0	0	0	318.991	319.379	338.988	359	379.222	399.53	419.863	440.175	460.437	480.636	500.754	520.797	540.752	560.626
ClC(N1)=C1CCl	6231	123.964	C3H3Cl2N	2-chloro-3-(chloromethyl)-1H-azirine	9	6	InChI=1S/C3H3Cl2N/c4-1-2-3(5)6-2/h6H,1H2	InChIKey=GCKAUKLUOWNKGZ-UHFFFAOYSA-N	169.09	Pred	24.16	Pred	N		3	3	0	0	0	2	0	0	0	1	0	0	0	0	0	326.931	327.306	346.435	365.998	385.795	405.708	425.662	445.607	465.514	485.366	505.149	524.851	544.481	564.028
NC(C)Br	6233	123.981	C2H6BrN	1-bromoethan-1-amine	10	4	InChI=1S/C2H6BrN/c1-2(3)4/h2H,4H2,1H3	InChIKey=DEUNDOQBBBBJGK-UHFFFAOYSA-N	103.14	Pred	-43.12	Pred	N		2	6	0	0	1	0	0	0	0	1	0	0	0	0	0	15.762	16.287	46.549	79.346	112.761	146.534	180.483	214.503	248.515	282.467	316.337	350.09	383.728	417.237
CNCBr	6234	123.981	C2H6BrN	1-bromo-N-methylmethanamine	10	4	InChI=1S/C2H6BrN/c1-4-2-3/h4H,2H2,1H3	InChIKey=BNNSFQWIRZKSBR-UHFFFAOYSA-N	98.85	Pred	-52.17	Pred	N		2	6	0	0	1	0	0	0	0	1	0	0	0	0	0	62.714	63.227	92.908	125.179	158.117	191.434	224.945	258.538	292.13	325.667	359.116	392.457	425.685	458.782
NCCBr	6235	123.981	C2H6BrN	2-bromoethan-1-amine	10	4	InChI=1S/C2H6BrN/c3-1-2-4/h1-2,4H2	InChIKey=IZQAUUVBKYXMET-UHFFFAOYSA-N	117.39	Pred	-31.46	Pred	N		2	6	0	0	1	0	0	0	0	1	0	0	0	0	0	61.114	61.631	91.355	123.709	156.742	190.176	223.814	257.542	291.276	324.96	358.561	392.062	425.451	458.711
CP(C)(=S)OC	6244	124.138	C3H9OPS	O-methyl dimethylphosphinothioate	15	6	InChI=1S/C3H9OPS/c1-4-5(2,3)6/h1-3H3	InChIKey=GAHXOXQSTKWBME-UHFFFAOYSA-N	121.62	Pred	-128.19	Pred	N		3	9	0	0	0	0	0	0	0	0	1	1	1	0	0	-272.151	-271.39	-232.095	-190.488	-147.622	-104.035	-60.035	-14.739	35.519	85.663	136.709	191.71	246.739	301.354
CP(C)(=O)SC	6245	124.138	C3H9OPS	S-methyl dimethylphosphinothioate	15	6	InChI=1S/C3H9OPS/c1-5(2,4)6-3/h1-3H3	InChIKey=QUVGDXXAHKBWGD-UHFFFAOYSA-N	168.9	Pred	-48.3	Pred	N		3	9	0	0	0	0	0	0	0	0	1	1	1	0	0	-261.779	-261.024	-221.896	-180.536	-137.984	-94.747	-51.126	-6.232	43.614	93.327	143.945	198.501	253.078	307.246
O=S1OCCS1	6249	124.172	C2H4O2S2	1,2,3-oxadithiolane 2-oxide	10	6	InChI=1S/C2H4O2S2/c3-6-4-1-2-5-6/h1-2H2	InChIKey=RVFDFCGMWXWXOY-UHFFFAOYSA-N	224.12	Pred	32.07	Pred	N		2	4	0	0	0	0	0	0	0	0	2	0	2	0	0	-179.537	-179.079	-155.337	-129.307	-102.14	-74.316	-46.076	-15.42	25.16	65.598	105.89	146.033	186.017	225.858
O=S1(=O)CSC1	6250	124.172	C2H4O2S2	1,3-dithietane 1,1-dioxide	10	6	InChI=1S/C2H4O2S2/c3-6(4)1-5-2-6/h1-2H2	InChIKey=IMOOXNHDHWCALS-UHFFFAOYSA-N	211.59	Pred	36.18	Pred	N		2	4	0	0	0	0	0	0	0	0	2	0	2	0	0	-157.129	-156.64	-131.343	-103.824	-75.237	-46.039	-16.472	15.48	57.327	99.023	140.555	181.918	223.121	264.173
O=S1CS(=O)C1	6251	124.172	C2H4O2S2	1,3-dithietane 1,3-dioxide	10	6	InChI=1S/C2H4O2S2/c3-5-1-6(4)2-5/h1-2H2	InChIKey=DPNVWICYQWKNNX-UHFFFAOYSA-N	262.72	Pred	52.29	Pred	N		2	4	0	0	0	0	0	0	0	0	2	0	2	0	0	-100.717	-100.242	-75.595	-48.795	-20.972	7.426	36.178	67.296	108.298	149.145	189.808	230.313	270.648	310.823
OC(=O)CSS	6252	124.172	C2H4O2S2	2-disulfaneylacetic acid	10	6	InChI=1S/C2H4O2S2/c3-2(4)1-6-5/h5H,1H2,(H,3,4)	InChIKey=PGZVLQZGIANFHW-UHFFFAOYSA-N	250.91	Pred	51.72	Pred	N		2	4	0	0	0	0	0	0	0	0	2	0	2	0	0	-261.277	-260.88	-240.334	-217.77	-194.232	-170.13	-145.685	-118.864	-82.154	-45.601	-9.218	27.004	63.065	98.968
OCC(S)CS	6253	124.216	C3H8OS2	2,3-dimercaptopropan-1-ol	14	6	InChI=1S/C3H8OS2/c4-1-3(6)2-5/h3-6H,1-2H2	InChIKey=WQABCVAJNWAXTE-UHFFFAOYSA-N	140	Exp	-6.19	Pred	N		3	8	0	0	0	0	0	0	0	0	1	0	2	0	0	-103.66	-102.993	-68.4	-31.098	7.584	47.076	87.033	129.422	181.702	233.797	285.673	337.32	388.739	439.924
O=S(C)CSC	6254	124.216	C3H8OS2	methyl((methylsulfinyl)methyl)sulfane	14	6	InChI=1S/C3H8OS2/c1-5-3-6(2)4/h3H2,1-2H3	InChIKey=OTKFCIVOVKCFHR-UHFFFAOYSA-N	210.5	Pred	-2.97	Pred	N		3	8	0	0	0	0	0	0	0	0	1	0	2	0	0	-41.515	-40.869	-7.576	28.362	65.639	103.677	142.164	183.065	233.853	284.439	334.805	384.933	434.838	484.497
S1SSCC1	6255	124.234	C2H4S3	1,2,3-trithiolane	9	5	InChI=1S/C2H4S3/c1-2-4-5-3-1/h1-2H2	InChIKey=LTTGPXZEANXUSL-UHFFFAOYSA-N	183.85	Pred	16.93	Pred	N		2	4	0	0	0	0	0	0	0	0	0	0	3	0	0	44.394	44.494	50.447	59.477	70.074	81.649	93.886	109.845	140.788	171.641	202.394	233.034	263.567	294
S1CSSC1	6256	124.234	C2H4S3	1,2,4-trithiolane	9	5	InChI=1S/C2H4S3/c1-3-2-5-4-1/h1-2H2	InChIKey=QHGFEUAAQKJXDI-UHFFFAOYSA-N	183.85	Pred	16.93	Pred	Y	(Schulz and Dickschat 2007, Dickschat 2014, DNP 2017)	2	4	0	0	0	0	0	0	0	0	0	0	3	0	0	59.568	59.66	65.365	74.074	84.286	95.422	107.184	122.635	153.046	183.35	213.54	243.606	273.555	303.388
S=C(S)SC	6257	124.234	C2H4S3	methyl hydrogen carbonotrithioate	9	5	InChI=1S/C2H4S3/c1-5-2(3)4/h1H3,(H,3,4)	InChIKey=IXAOZLQUOVRCEO-UHFFFAOYSA-N	200.11	Pred	-4.04	Pred	N		2	4	0	0	0	0	0	0	0	0	0	0	3	0	0	92.287	92.358	96.999	104.43	113.242	122.903	133.132	147.023	175.844	204.544	233.108	261.54	289.84	318.031
O=P(C#CCl)O	6259	124.46	C2H2ClO2P	(chloroethynyl)phosphinic acid	8	6	InChI=1S/C2H2ClO2P/c3-1-2-6(4)5/h6H,(H,4,5)	InChIKey=SZUMGWVULDQWBL-UHFFFAOYSA-N	227.36	Pred	37.73	Pred	N		2	2	0	0	0	1	0	0	0	0	2	1	0	0	0	-284.329	-284.03	-268.853	-253.401	-237.836	-222.224	-206.604	-190.995	-175.414	-159.875	-143.296	-122.633	-101.791	-81.195
PC(C#C)(Cl)F	6261	124.479	C3H3ClFP	(1-chloro-1-fluoroprop-2-yn-1-yl)phosphane	9	6	InChI=1S/C3H3ClFP/c1-2-3(4,5)6/h1H,6H2	InChIKey=JKHVPWGMTVHPNW-UHFFFAOYSA-N	85.7	Pred	-50.97	Pred	N		3	3	0	0	0	1	1	0	0	0	0	1	0	0	0	43.724	43.974	56.8	70.037	83.487	97.063	110.708	124.388	138.07	151.74	166.463	185.29	204.311	223.095
PC(Cl)C#CF	6262	124.479	C3H3ClFP	(1-chloro-3-fluoroprop-2-yn-1-yl)phosphane	9	6	InChI=1S/C3H3ClFP/c4-3(6)1-2-5/h3H,6H2	InChIKey=HZIYEXHJBFVVAQ-UHFFFAOYSA-N	117.19	Pred	-20.92	Pred	N		3	3	0	0	0	1	1	0	0	0	0	1	0	0	0	106.303	106.532	118.634	131.205	144.04	157.039	170.136	183.287	196.462	209.635	223.869	242.214	260.757	279.073
PC(F)C#CCl	6263	124.479	C3H3ClFP	(3-chloro-1-fluoroprop-2-yn-1-yl)phosphane	9	6	InChI=1S/C3H3ClFP/c4-2-1-3(5)6/h3H,6H2	InChIKey=OGKHMVDNHXTLOC-UHFFFAOYSA-N	102.22	Pred	-25.29	Pred	N		3	3	0	0	0	1	1	0	0	0	0	1	0	0	0	59.966	60.207	72.684	85.674	98.963	112.445	126.036	139.687	153.369	167.056	181.804	200.666	219.732	238.56
FCPC#CCl	6264	124.479	C3H3ClFP	(chloroethynyl)(fluoromethyl)phosphane	9	6	InChI=1S/C3H3ClFP/c4-1-2-6-3-5/h6H,3H2	InChIKey=RJAPPMIYEAQDBK-UHFFFAOYSA-N	96.05	Pred	-27.78	Pred	N		3	3	0	0	0	1	1	0	0	0	0	1	0	0	0	49.996	50.236	62.71	75.698	88.988	102.467	116.069	129.73	143.424	157.128	171.901	190.79	209.885	228.751
ClC(PC#C)F	6265	124.479	C3H3ClFP	(chlorofluoromethyl)(ethynyl)phosphane	9	6	InChI=1S/C3H3ClFP/c1-2-6-3(4)5/h1,3,6H	InChIKey=HMYLSDFXKSXKFY-UHFFFAOYSA-N	87.7	Pred	-67.28	Pred	N		3	3	0	0	0	1	1	0	0	0	0	1	0	0	0	37.531	37.767	49.999	62.675	75.6	88.671	101.828	115.023	128.239	141.452	155.718	174.096	192.677	211.02
ClCPC#CF	6266	124.479	C3H3ClFP	(chloromethyl)(fluoroethynyl)phosphane	9	6	InChI=1S/C3H3ClFP/c4-3-6-2-1-5/h6H,3H2	InChIKey=GFUTWUNMEGAWMF-UHFFFAOYSA-N	123.92	Pred	-19.64	Pred	N		3	3	0	0	0	1	1	0	0	0	0	1	0	0	0	99.631	99.854	111.569	123.76	136.226	148.866	161.605	174.398	187.22	200.048	213.936	231.941	250.15	268.13
ClC1(F)C=CP1	6267	124.479	C3H3ClFP	2-chloro-2-fluoro-1,2-dihydrophosphete	9	6	InChI=1S/C3H3ClFP/c4-3(5)1-2-6-3/h1-2,6H	InChIKey=JUJKLZUCVKXTTJ-UHFFFAOYSA-N	74.88	Pred	-65.71	Pred	N		3	3	0	0	0	1	1	0	0	0	0	1	0	0	0	8.367	8.657	23.653	39.256	55.195	71.326	87.574	103.876	120.196	136.524	153.907	175.401	197.092	218.553
ClC1C(F)=CP1	6268	124.479	C3H3ClFP	2-chloro-3-fluoro-1,2-dihydrophosphete	9	6	InChI=1S/C3H3ClFP/c4-3-2(5)1-6-3/h1,3,6H	InChIKey=CHPWGHLQXMFRBA-UHFFFAOYSA-N	99.04	Pred	-64.34	Pred	N		3	3	0	0	0	1	1	0	0	0	0	1	0	0	0	22.921	23.204	38.018	53.494	69.333	85.389	101.568	117.817	134.099	150.38	167.727	189.185	210.852	232.28
ClC1C=C(F)P1	6269	124.479	C3H3ClFP	2-chloro-4-fluoro-1,2-dihydrophosphete	9	6	InChI=1S/C3H3ClFP/c4-2-1-3(5)6-2/h1-2,6H	InChIKey=GBWMHGRJNVQCFZ-UHFFFAOYSA-N	99.04	Pred	-64.34	Pred	N		3	3	0	0	0	1	1	0	0	0	0	1	0	0	0	23.784	24.065	38.74	54.063	69.751	85.656	101.689	117.791	133.924	150.062	167.268	188.589	210.11	231.398
FC1C(Cl)=CP1	6270	124.479	C3H3ClFP	3-chloro-2-fluoro-1,2-dihydrophosphete	9	6	InChI=1S/C3H3ClFP/c4-2-1-6-3(2)5/h1,3,6H	InChIKey=OEDWBCBPPVMPRD-UHFFFAOYSA-N	83.63	Pred	-68.84	Pred	N		3	3	0	0	0	1	1	0	0	0	0	1	0	0	0	-4.309	-4.026	10.798	26.287	42.149	58.24	74.456	90.74	107.057	123.388	140.772	162.278	183.977	205.453
FC1=C(CP1)Cl	6271	124.479	C3H3ClFP	3-chloro-4-fluoro-1,2-dihydrophosphete	9	6	InChI=1S/C3H3ClFP/c4-2-1-6-3(2)5/h6H,1H2	InChIKey=DJGUXOPJUPBOOC-UHFFFAOYSA-N	88.64	Pred	-59	Pred	N		3	3	0	0	0	1	1	0	0	0	0	1	0	0	0	-10.486	-10.205	4.482	19.819	35.525	51.453	67.516	83.645	99.812	115.983	133.219	154.575	176.13	197.455
FC1C=C(Cl)P1	6272	124.479	C3H3ClFP	4-chloro-2-fluoro-1,2-dihydrophosphete	9	6	InChI=1S/C3H3ClFP/c4-2-1-3(5)6-2/h1,3,6H	InChIKey=DYNSTMFAVUDFRJ-UHFFFAOYSA-N	83.63	Pred	-68.84	Pred	N		3	3	0	0	0	1	1	0	0	0	0	1	0	0	0	20.611	20.892	35.753	51.279	67.175	83.302	99.559	115.882	132.241	148.61	166.045	187.593	209.341	230.861
ClC1=C(CP1)F	6273	124.479	C3H3ClFP	4-chloro-3-fluoro-1,2-dihydrophosphete	9	6	InChI=1S/C3H3ClFP/c4-3-2(5)1-6-3/h6H,1H2	InChIKey=GLLYZCIRKIEDHL-UHFFFAOYSA-N	88.64	Pred	-59	Pred	N		3	3	0	0	0	1	1	0	0	0	0	1	0	0	0	10.371	10.657	25.482	40.964	56.822	72.897	89.11	105.39	121.703	138.027	155.417	176.915	198.623	220.094
O=PC(Cl)CC	6275	124.504	C3H6ClOP	(1-chloropropyl)(oxo)phosphane	12	6	InChI=1S/C3H6ClOP/c1-2-3(4)6-5/h3H,2H2,1H3	InChIKey=LYCJUIFEWOIVLM-UHFFFAOYSA-N	143.8	Pred	-49	Pred	N		3	6	0	0	0	1	0	0	0	0	1	1	0	0	0	-254.909	-254.342	-225.307	-195.41	-165.191	-134.956	-104.891	-75.105	-45.668	-16.62	13.105	46.55	79.817	112.478
ClC(POC)=C	6277	124.504	C3H6ClOP	(1-chlorovinyl)(methoxy)phosphane	12	6	InChI=1S/C3H6ClOP/c1-3(4)6-5-2/h6H,1H2,2H3	InChIKey=BLXWFDNZJRBZKV-UHFFFAOYSA-N	92.88	Pred	-78.8	Pred	N		3	6	0	0	0	1	0	0	0	0	1	1	0	0	0	-92.272	-91.707	-62.47	-32.235	-1.46	29.614	60.829	92.087	123.315	154.475	186.614	222.773	259.038	294.974
O=P(C)C(Cl)=C	6278	124.504	C3H6ClOP	(1-chlorovinyl)(methyl)phosphine oxide	12	6	InChI=1S/C3H6ClOP/c1-3(4)6(2)5/h6H,1H2,2H3	InChIKey=KWEDRANPVYJMTF-UHFFFAOYSA-N	133.2	Pred	-60.64	Pred	N		3	6	0	0	0	1	0	0	0	0	1	1	0	0	0	-180.59	-179.992	-149.357	-117.688	-85.449	-52.89	-20.181	12.577	45.317	77.994	111.659	149.341	187.14	224.612
O=PCC(Cl)C	6280	124.504	C3H6ClOP	(2-chloropropyl)(oxo)phosphane	12	6	InChI=1S/C3H6ClOP/c1-3(4)2-6-5/h3H,2H2,1H3	InChIKey=QLPVCSNRQPQGNP-UHFFFAOYSA-N	143.8	Pred	-49	Pred	N		3	6	0	0	0	1	0	0	0	0	1	1	0	0	0	-315.628	-315.066	-286.068	-256.208	-226.035	-195.852	-165.835	-136.108	-106.726	-77.735	-48.074	-14.692	18.509	51.103
ClC=CPOC	6282	124.504	C3H6ClOP	(2-chlorovinyl)(methoxy)phosphane	12	6	InChI=1S/C3H6ClOP/c1-5-6-3-2-4/h2-3,6H,1H3	InChIKey=KJAQNJHKNLICSX-UHFFFAOYSA-N	108.61	Pred	-68.88	Pred	N		3	6	0	0	0	1	0	0	0	0	1	1	0	0	0	-116.882	-116.308	-86.541	-55.734	-24.35	7.364	39.224	71.136	103.035	134.864	167.676	204.516	241.467	278.086
O=P(C)C=CCl	6283	124.504	C3H6ClOP	(2-chlorovinyl)(methyl)phosphine oxide	12	6	InChI=1S/C3H6ClOP/c1-6(5)3-2-4/h2-3,6H,1H3	InChIKey=NZLHDXONDXBHOV-UHFFFAOYSA-N	147.92	Pred	-51.02	Pred	N		3	6	0	0	0	1	0	0	0	0	1	1	0	0	0	-206.32	-205.727	-175.067	-143.319	-110.971	-78.279	-45.42	-12.503	20.404	53.249	87.087	124.951	162.934	200.585
O=PCCCCl	6285	124.504	C3H6ClOP	(3-chloropropyl)(oxo)phosphane	12	6	InChI=1S/C3H6ClOP/c4-2-1-3-6-5/h1-3H2	InChIKey=CALUTRWHSGZVJY-UHFFFAOYSA-N	168.83	Pred	-34.19	Pred	N		3	6	0	0	0	1	0	0	0	0	1	1	0	0	0	-301.815	-301.255	-272.323	-242.439	-212.181	-181.881	-151.727	-121.839	-92.296	-63.128	-33.283	0.282	33.671	66.459
O=P(CCl)C=C	6287	124.504	C3H6ClOP	(chloromethyl)(vinyl)phosphine oxide	12	6	InChI=1S/C3H6ClOP/c1-2-6(5)3-4/h2,6H,1,3H2	InChIKey=FABHMXAHBRFJBR-UHFFFAOYSA-N	165.26	Pred	-44.3	Pred	N		3	6	0	0	0	1	0	0	0	0	1	1	0	0	0	-139.315	-138.713	-107.757	-75.677	-42.971	-9.912	23.321	56.625	89.918	123.158	157.389	195.652	234.028	272.087
O=P1(CCl)CC1	6288	124.504	C3H6ClOP	1-(chloromethyl)phosphirane 1-oxide	12	6	InChI=1S/C3H6ClOP/c4-3-6(5)1-2-6/h1-3H2	InChIKey=JLBZKMFJWXWFAX-UHFFFAOYSA-N	172.72	Pred	-36.58	Pred	N		3	6	0	0	0	1	0	0	0	0	1	1	0	0	0	-91.945	-91.372	-61.904	-31.294	-0.068	31.499	63.226	95.01	126.781	158.485	191.181	227.902	264.732	301.245
ClC1CP1OC	6289	124.504	C3H6ClOP	2-chloro-1-methoxyphosphirane	12	6	InChI=1S/C3H6ClOP/c1-5-6-2-3(6)4/h3H,2H2,1H3	InChIKey=UNUJGALTMDLFFD-UHFFFAOYSA-N	119.03	Pred	-53.26	Pred	N		3	6	0	0	0	1	0	0	0	0	1	1	0	0	0	-40.36	-39.767	-9.087	22.672	55.017	87.688	120.514	153.392	186.244	219.038	252.815	290.621	328.54	366.129
O=P1(C)C(Cl)C1	6290	124.504	C3H6ClOP	2-chloro-1-methylphosphirane 1-oxide	12	6	InChI=1S/C3H6ClOP/c1-6(5)2-3(6)4/h3H,2H2,1H3	InChIKey=WVNUXKMCJVENKH-UHFFFAOYSA-N	154.76	Pred	-43.94	Pred	N		3	6	0	0	0	1	0	0	0	0	1	1	0	0	0	-39.974	-39.424	-11.221	17.867	47.44	77.285	107.263	137.271	167.26	197.182	228.08	263.011	298.048	332.768
O=P1C(Cl)CC1	6292	124.504	C3H6ClOP	2-chlorophosphetane 1-oxide	12	6	InChI=1S/C3H6ClOP/c4-3-1-2-6(3)5/h3,6H,1-2H2	InChIKey=FTLFWVVRWIVQSE-UHFFFAOYSA-N	158.77	Pred	-36.34	Pred	N		3	6	0	0	0	1	0	0	0	0	1	1	0	0	0	-150.963	-150.314	-116.818	-82.024	-46.511	-10.596	25.52	61.72	97.927	134.084	171.231	212.416	253.717	294.696
O=P1CC(Cl)C1	6294	124.504	C3H6ClOP	3-chlorophosphetane 1-oxide	12	6	InChI=1S/C3H6ClOP/c4-3-1-6(5)2-3/h3,6H,1-2H2	InChIKey=FSZMHIMPLWYIGM-UHFFFAOYSA-N	158.77	Pred	-36.34	Pred	N		3	6	0	0	0	1	0	0	0	0	1	1	0	0	0	-185.46	-184.803	-150.929	-115.757	-79.865	-43.575	-7.084	29.486	66.052	102.577	140.088	181.636	223.297	264.633
CC(CCl)(P)C	6295	124.548	C4H10ClP	(1-chloro-2-methylpropan-2-yl)phosphane	16	6	InChI=1S/C4H10ClP/c1-4(2,6)3-5/h3,6H2,1-2H3	InChIKey=WXBJFVZRBMNQKV-UHFFFAOYSA-N	124.79	Pred	-57.7	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	5.264	6.176	53.061	101.728	151.429	201.724	252.312	303.023	353.728	404.345	455.901	511.423	566.99	622.157
CC(C(P)Cl)C	6296	124.548	C4H10ClP	(1-chloro-2-methylpropyl)phosphane	16	6	InChI=1S/C4H10ClP/c1-3(2)4(5)6/h3-4H,6H2,1-2H3	InChIKey=PZIUAXXPHPOWTI-UHFFFAOYSA-N	107.18	Pred	-79.06	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	21.669	22.553	68.208	115.678	164.2	213.321	262.749	312.308	361.867	411.342	461.757	516.137	570.57	624.6
ClCC(P)CC	6297	124.548	C4H10ClP	(1-chlorobutan-2-yl)phosphane	16	6	InChI=1S/C4H10ClP/c1-2-4(6)3-5/h4H,2-3,6H2,1H3	InChIKey=JQKXQMFDPPDLCL-UHFFFAOYSA-N	133.87	Pred	-63.76	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	2.408	3.303	49.569	97.727	146.992	196.893	247.123	297.495	347.879	398.187	449.443	504.665	559.943	614.821
ClC(P)CCC	6298	124.548	C4H10ClP	(1-chlorobutyl)phosphane	16	6	InChI=1S/C4H10ClP/c1-2-3-4(5)6/h4H,2-3,6H2,1H3	InChIKey=IIMSYZYJMSAZCU-UHFFFAOYSA-N	121.33	Pred	-67.42	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	13.888	14.785	60.994	109.087	158.274	208.103	258.264	308.563	358.883	409.122	460.313	515.479	570.693	625.514
CCPC(C)Cl	6299	124.548	C4H10ClP	(1-chloroethyl)(ethyl)phosphane	16	6	InChI=1S/C4H10ClP/c1-3-6-4(2)5/h4,6H,3H2,1-2H3	InChIKey=QQWDWDWGJCPOIV-UHFFFAOYSA-N	101.06	Pred	-81.53	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	26.87	27.747	72.83	119.722	167.657	216.2	265.056	314.035	363.021	411.93	461.777	515.604	569.475	622.952
CP(C(C)Cl)C	6300	124.548	C4H10ClP	(1-chloroethyl)dimethylphosphane	16	6	InChI=1S/C4H10ClP/c1-4(5)6(2)3/h4H,1-3H3	InChIKey=QQNNAPXJVSXCMY-UHFFFAOYSA-N	102.02	Pred	-81.93	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	5.603	6.462	50.786	96.769	143.707	191.189	238.945	286.808	334.654	382.415	431.104	483.77	536.475	588.784
CPC(CCl)C	6301	124.548	C4H10ClP	(1-chloropropan-2-yl)(methyl)phosphane	16	6	InChI=1S/C4H10ClP/c1-4(3-5)6-2/h4,6H,3H2,1-2H3	InChIKey=HFALBRJDIOLNPW-UHFFFAOYSA-N	114.02	Pred	-77.74	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	-9.527	-8.635	37.303	85.057	133.86	183.267	232.98	282.821	332.663	382.424	433.128	487.799	542.515	596.84
CPC(CC)Cl	6302	124.548	C4H10ClP	(1-chloropropyl)(methyl)phosphane	16	6	InChI=1S/C4H10ClP/c1-3-4(5)6-2/h4,6H,3H2,1-2H3	InChIKey=SWYOCARRLPOFAG-UHFFFAOYSA-N	101.06	Pred	-81.53	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	13.196	14.087	59.849	107.415	156.025	205.24	254.757	304.402	354.05	403.617	454.125	508.606	563.129	617.261
ClC(C)(CP)C	6303	124.548	C4H10ClP	(2-chloro-2-methylpropyl)phosphane	16	6	InChI=1S/C4H10ClP/c1-4(2,5)3-6/h3,6H2,1-2H3	InChIKey=OKNVYZCCHGEPRU-UHFFFAOYSA-N	99.1	Pred	-65.2	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	-31.857	-30.948	15.993	64.711	114.456	164.786	215.413	266.158	316.89	367.539	419.118	474.664	530.254	585.446
ClC(CC)(P)C	6304	124.548	C4H10ClP	(2-chlorobutan-2-yl)phosphane	16	6	InChI=1S/C4H10ClP/c1-3-4(2,5)6/h3,6H2,1-2H3	InChIKey=OTJVPNSKKVPSNK-UHFFFAOYSA-N	99.1	Pred	-65.2	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	15.179	16.056	61.169	108.028	155.896	204.346	253.091	301.947	350.792	399.555	449.248	502.911	556.617	609.924
ClC(CC)CP	6305	124.548	C4H10ClP	(2-chlorobutyl)phosphane	16	6	InChI=1S/C4H10ClP/c1-2-4(5)3-6/h4H,2-3,6H2,1H3	InChIKey=RRZKWDFHVSYQEW-UHFFFAOYSA-N	121.33	Pred	-67.42	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	-29.311	-28.434	16.749	63.831	112.022	160.851	210.019	259.325	308.651	357.899	408.09	462.262	516.479	570.309
CCPCCCl	6306	124.548	C4H10ClP	(2-chloroethyl)(ethyl)phosphane	16	6	InChI=1S/C4H10ClP/c1-2-6-4-3-5/h6H,2-4H2,1H3	InChIKey=OXHHHQNXYWJVGA-UHFFFAOYSA-N	128.01	Pred	-66.16	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	-4.807	-3.938	41.051	87.924	135.9	184.517	233.469	282.56	331.671	380.704	430.689	484.654	538.668	592.29
CP(CCCl)C	6307	124.548	C4H10ClP	(2-chloroethyl)dimethylphosphane	16	6	InChI=1S/C4H10ClP/c1-6(2)4-3-5/h3-4H2,1-2H3	InChIKey=CFBBSPMKPFYJKY-UHFFFAOYSA-N	128.93	Pred	-66.57	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	-16.281	-15.408	29.693	76.536	124.392	172.821	221.554	270.402	319.247	368.016	417.719	471.396	525.117	578.447
CPC(C)(C)Cl	6308	124.548	C4H10ClP	(2-chloropropan-2-yl)(methyl)phosphane	16	6	InChI=1S/C4H10ClP/c1-4(2,5)6-3/h6H,1-3H3	InChIKey=PSKDNTWASMWLTK-UHFFFAOYSA-N	78.1	Pred	-79.52	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	0.616	1.504	47.219	94.61	142.963	191.854	241.02	290.284	339.53	388.676	438.76	492.805	546.892	600.578
CPCC(C)Cl	6309	124.548	C4H10ClP	(2-chloropropyl)(methyl)phosphane	16	6	InChI=1S/C4H10ClP/c1-4(5)3-6-2/h4,6H,3H2,1-2H3	InChIKey=GFRTXJPSLQWZFM-UHFFFAOYSA-N	101.06	Pred	-81.53	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	-36.353	-35.465	10.264	57.811	106.415	155.615	205.128	254.767	304.409	353.966	404.469	458.939	513.461	567.58
CC(CP)CCl	6310	124.548	C4H10ClP	(3-chloro-2-methylpropyl)phosphane	16	6	InChI=1S/C4H10ClP/c1-4(2-5)3-6/h4H,2-3,6H2,1H3	InChIKey=VPFITJPAEHHIKX-UHFFFAOYSA-N	133.87	Pred	-63.76	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	-14.088	-13.197	32.877	80.854	129.931	179.651	229.703	279.896	330.101	380.234	431.302	486.356	541.451	596.151
CC(P)C(C)Cl	6311	124.548	C4H10ClP	(3-chlorobutan-2-yl)phosphane	16	6	InChI=1S/C4H10ClP/c1-3(5)4(2)6/h3-4H,6H2,1-2H3	InChIKey=RISKIMFPBLUBBI-UHFFFAOYSA-N	107.18	Pred	-79.06	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	-19.302	-18.396	28.322	76.857	126.457	176.664	227.188	277.841	328.488	379.057	430.565	486.042	541.562	596.686
ClC(C)CCP	6312	124.548	C4H10ClP	(3-chlorobutyl)phosphane	16	6	InChI=1S/C4H10ClP/c1-4(5)2-3-6/h4H,2-3,6H2,1H3	InChIKey=MCSXBIUEJBUVAM-UHFFFAOYSA-N	121.33	Pred	-67.42	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	-28.453	-27.568	18.206	65.864	114.633	164.035	213.775	263.658	313.55	363.367	414.13	468.864	523.651	578.046
CPCCCCl	6313	124.548	C4H10ClP	(3-chloropropyl)(methyl)phosphane	16	6	InChI=1S/C4H10ClP/c1-6-4-2-3-5/h6H,2-4H2,1H3	InChIKey=GCPTZTSQQCRBCN-UHFFFAOYSA-N	128.01	Pred	-66.16	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	-11.972	-11.097	34.171	81.327	129.587	178.477	227.695	277.059	326.434	375.731	425.987	480.208	534.481	588.365
CC(P)CCCl	6314	124.548	C4H10ClP	(4-chlorobutan-2-yl)phosphane	16	6	InChI=1S/C4H10ClP/c1-4(6)2-3-5/h4H,2-3,6H2,1H3	InChIKey=RGKUNSXQWHDNCU-UHFFFAOYSA-N	133.87	Pred	-63.76	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	2.379	3.267	48.952	96.533	145.223	194.55	244.214	294.02	343.838	393.581	444.271	498.936	553.645	607.967
ClCCCCP	6315	124.548	C4H10ClP	(4-chlorobutyl)phosphane	16	6	InChI=1S/C4H10ClP/c5-3-1-2-4-6/h1-4,6H2	InChIKey=OPPCGXDVOYIJQR-UHFFFAOYSA-N	147.4	Pred	-52.31	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	-6.998	-6.119	39.465	87.019	135.737	185.129	234.874	284.782	334.717	384.584	435.404	490.206	545.056	599.52
CP(CC)CCl	6316	124.548	C4H10ClP	(chloromethyl)(ethyl)(methyl)phosphane	16	6	InChI=1S/C4H10ClP/c1-3-6(2)4-5/h3-4H2,1-2H3	InChIKey=PWWIWJYFRUMAKO-UHFFFAOYSA-N	128.93	Pred	-66.57	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	28.602	29.465	73.903	120.077	167.262	215.022	263.077	311.256	359.433	407.524	456.561	509.572	562.629	615.288
ClCPC(C)C	6317	124.548	C4H10ClP	(chloromethyl)(isopropyl)phosphane	16	6	InChI=1S/C4H10ClP/c1-4(2)6-3-5/h4,6H,3H2,1-2H3	InChIKey=YZSIGSJHUXAKPC-UHFFFAOYSA-N	114.02	Pred	-77.74	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	47.118	48.003	93.706	141.205	189.748	238.889	288.336	337.91	387.491	436.984	487.422	541.832	596.291	650.349
ClCPCCC	6318	124.548	C4H10ClP	(chloromethyl)(propyl)phosphane	16	6	InChI=1S/C4H10ClP/c1-2-3-6-4-5/h6H,2-4H2,1H3	InChIKey=MMWZJRNEXJXEBE-UHFFFAOYSA-N	128.01	Pred	-66.16	Pred	N		4	10	0	0	0	1	0	0	0	0	0	1	0	0	0	36.253	37.122	82.103	128.959	176.915	225.503	274.42	323.485	372.56	421.56	471.517	525.442	579.426	633.012
SC(Cl)(F)(C#C)	6319	124.557	C3H2ClFS	1-chloro-1-fluoroprop-2-yne-1-thiol	8	6	InChI=1S/C3H2ClFS/c1-2-3(4,5)6/h1,6H	InChIKey=FMDMXZHVYCTNEV-UHFFFAOYSA-N	108.23	Pred	-41.85	Pred	N		3	2	0	0	0	1	1	0	0	0	0	0	1	0	0	22.904	23.01	28.529	34.843	41.525	48.442	55.512	63.778	77.003	90.174	103.288	116.345	129.345	142.306
SC(Cl)(C#CF)	6320	124.557	C3H2ClFS	1-chloro-3-fluoroprop-2-yne-1-thiol	8	6	InChI=1S/C3H2ClFS/c4-3(6)1-2-5/h3,6H	InChIKey=NHGWLHHSZSNZBI-UHFFFAOYSA-N	138.6	Pred	-12.13	Pred	N		3	2	0	0	0	1	1	0	0	0	0	0	1	0	0	74.244	74.339	79.208	84.917	91.038	97.418	103.98	111.754	124.505	137.211	149.862	162.469	175.029	187.548
ClC(F)C1=CS1	6321	124.557	C3H2ClFS	2-(chlorofluoromethyl)thiirene	8	6	InChI=1S/C3H2ClFS/c4-3(5)2-1-6-2/h1,3H	InChIKey=GDTCKNWAGHQNLE-UHFFFAOYSA-N	117.31	Pred	-33.17	Pred	N		3	2	0	0	0	1	1	0	0	0	0	0	1	0	0	52.96	53.068	58.768	65.478	72.7	80.238	87.987	96.963	110.934	124.862	138.741	152.581	166.367	180.117
FC(S1)=C1CCl	6322	124.557	C3H2ClFS	2-(chloromethyl)-3-fluorothiirene	8	6	InChI=1S/C3H2ClFS/c4-1-2-3(5)6-2/h1H2	InChIKey=OUFOIUOLXLKZEZ-UHFFFAOYSA-N	141.64	Pred	-12.31	Pred	N		3	2	0	0	0	1	1	0	0	0	0	0	1	0	0	75.624	75.707	80.198	85.697	91.713	98.054	104.621	112.433	125.237	138.011	150.742	163.428	176.08	188.687
ClC(S1)=C1CF	6323	124.557	C3H2ClFS	2-chloro-3-(fluoromethyl)thiirene	8	6	InChI=1S/C3H2ClFS/c4-3-2(1-5)6-3/h1H2	InChIKey=PQIAUKLYPYVDMC-UHFFFAOYSA-N	114.6	Pred	-20.2	Pred	N		3	2	0	0	0	1	1	0	0	0	0	0	1	0	0	85.603	85.698	90.753	96.852	103.489	110.468	117.691	126.156	139.62	153.06	166.457	179.815	193.13	206.408
SC(F)(C#CCl)	6324	124.557	C3H2ClFS	3-chloro-1-fluoroprop-2-yne-1-thiol	8	6	InChI=1S/C3H2ClFS/c4-2-1-3(5)6/h3,6H	InChIKey=XKSXUMZVXFOARM-UHFFFAOYSA-N	124.16	Pred	-16.34	Pred	N		3	2	0	0	0	1	1	0	0	0	0	0	1	0	0	65.331	65.428	70.469	76.395	82.767	89.419	96.268	104.333	117.377	130.378	143.337	156.246	169.106	181.927
NC(NCCl)=S	6325	124.586	C2H5ClN2S	1-(chloromethyl)thiourea	11	6	InChI=1S/C2H5ClN2S/c3-1-5-2(4)6/h1H2,(H3,4,5,6)	InChIKey=VSOAOVWLGIDGBF-UHFFFAOYSA-N	268.53	Pred	58.32	Pred	N		2	5	0	0	0	1	0	0	0	2	0	0	1	0	0	82.289	82.913	115	148.658	183.106	217.985	253.085	289.36	330.529	371.548	412.394	453.054	493.539	533.844
F[Si]1(CC1)CCl	6326	124.614	C3H6ClFSi	1-(chloromethyl)-1-fluorosilirane	12	6	InChI=1S/C3H6ClFSi/c4-3-6(5)1-2-6/h1-3H2	InChIKey=LGXWLDIZCHSFAU-UHFFFAOYSA-N	59.86	Pred	-41.62	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	0	0	1	-414.403	-413.859	-385.784	-356.786	-327.281	-297.491	-267.578	-237.635	-207.713	-177.86	-148.1	-118.432	-88.876	-59.431
F[Si]1(CC1Cl)C	6327	124.614	C3H6ClFSi	2-chloro-1-fluoro-1-methylsilirane	12	6	InChI=1S/C3H6ClFSi/c1-6(5)2-3(6)4/h3H,2H2,1H3	InChIKey=ZAXMXAXDNNZERI-UHFFFAOYSA-N	38.24	Pred	-50.05	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	0	0	1	-411.599	-411.043	-382.755	-353.613	-324.006	-294.143	-264.184	-234.197	-204.246	-174.374	-144.592	-114.912	-85.348	-55.895
CCSC(C)Cl	6328	124.626	C4H9ClS	(1-chloroethyl)(ethyl)sulfane	15	6	InChI=1S/C4H9ClS/c1-3-6-4(2)5/h4H,3H2,1-2H3	InChIKey=JDYHPYHZVDTQLL-UHFFFAOYSA-N	129.02	Pred	-63.66	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	-10.186	-9.476	27.25	66.166	106.291	147.126	188.365	230.895	278.384	325.749	372.945	419.955	466.769	513.377
CSC(CCl)C	6329	124.626	C4H9ClS	(1-chloropropan-2-yl)(methyl)sulfane	15	6	InChI=1S/C4H9ClS/c1-4(3-5)6-2/h4H,3H2,1-2H3	InChIKey=WNELQXGUJBTCJO-UHFFFAOYSA-N	141.39	Pred	-60.05	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	-3.695	-2.957	35.219	75.589	117.168	159.454	202.131	246.097	295.022	343.817	392.443	440.885	489.125	537.16
CSC(CC)Cl	6330	124.626	C4H9ClS	(1-chloropropyl)(methyl)sulfane	15	6	InChI=1S/C4H9ClS/c1-3-4(5)6-2/h4H,3H2,1-2H3	InChIKey=TXGRWBGLMXIGPG-UHFFFAOYSA-N	129.02	Pred	-63.66	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	8.709	9.447	47.42	87.597	128.985	171.076	213.572	257.355	306.097	354.713	403.162	451.425	499.485	547.338
CCSCCCl	6331	124.626	C4H9ClS	(2-chloroethyl)(ethyl)sulfane	15	6	InChI=1S/C4H9ClS/c1-2-6-4-3-5/h2-4H2,1H3	InChIKey=GBNVXYXIRHSYEG-UHFFFAOYSA-N	156.5	Exp	-48.66	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	3.374	4.095	41.375	80.931	121.752	163.313	205.298	248.59	296.851	344.995	392.985	440.786	488.392	535.793
CSC(C)(C)Cl	6332	124.626	C4H9ClS	(2-chloropropan-2-yl)(methyl)sulfane	15	6	InChI=1S/C4H9ClS/c1-4(2,5)6-3/h1-3H3	InChIKey=RRQBQVCXMVHKFK-UHFFFAOYSA-N	107.07	Pred	-61.36	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	-15.986	-15.243	22.908	63.13	104.472	146.47	188.826	232.449	281.01	329.429	377.674	425.719	473.562	521.185
CSCC(C)Cl	6333	124.626	C4H9ClS	(2-chloropropyl)(methyl)sulfane	15	6	InChI=1S/C4H9ClS/c1-4(5)3-6-2/h4H,3H2,1-2H3	InChIKey=OZMISUZYCLCBDU-UHFFFAOYSA-N	129.02	Pred	-63.66	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	-10.676	-9.944	27.79	67.705	108.818	150.631	192.833	236.32	284.758	333.072	381.208	429.163	476.913	524.452
CSCCCCl	6334	124.626	C4H9ClS	(3-chloropropyl)(methyl)sulfane	15	6	InChI=1S/C4H9ClS/c1-6-4-2-3-5/h2-4H2,1H3	InChIKey=RAVGOEYQXCTKGT-UHFFFAOYSA-N	154.73	Pred	-48.66	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	7.371	8.106	46.057	86.29	127.782	170.01	212.661	256.618	305.539	354.349	402.995	451.456	499.727	547.786
ClCSC(C)C	6335	124.626	C4H9ClS	(chloromethyl)(isopropyl)sulfane	15	6	InChI=1S/C4H9ClS/c1-4(2)6-3-5/h4H,3H2,1-2H3	InChIKey=GTGKNQUHLOGQGH-UHFFFAOYSA-N	141.39	Pred	-60.05	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	1.112	1.827	38.66	77.691	117.93	158.874	200.218	242.853	290.447	337.914	385.214	432.323	479.24	525.944
ClCSCCC	6336	124.626	C4H9ClS	(chloromethyl)(propyl)sulfane	15	6	InChI=1S/C4H9ClS/c1-2-3-6-4-5/h2-4H2,1H3	InChIKey=IUPCBPIYSNBNMR-UHFFFAOYSA-N	154.73	Pred	-48.66	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	11.967	12.689	49.819	89.222	129.877	171.264	213.073	256.183	304.256	352.218	400.012	447.626	495.043	542.256
SC(C(C)C)Cl	6337	124.626	C4H9ClS	1-chloro-2-methylpropane-1-thiol	15	6	InChI=1S/C4H9ClS/c1-3(2)4(5)6/h3-4,6H,1-2H3	InChIKey=YDLFASXZJOLWKH-UHFFFAOYSA-N	128.95	Pred	-70.15	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	-4.018	-3.276	35.042	75.539	117.233	159.627	202.407	246.484	295.508	344.409	393.134	441.674	490.014	538.14
SC(C)(CCl)C	6338	124.626	C4H9ClS	1-chloro-2-methylpropane-2-thiol	15	6	InChI=1S/C4H9ClS/c1-4(2,6)3-5/h6H,3H2,1-2H3	InChIKey=JTGUPPQLDFBBRS-UHFFFAOYSA-N	145.93	Pred	-48.99	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	-26.137	-25.399	12.856	53.236	94.78	136.998	179.591	223.459	272.268	320.942	369.441	417.744	465.845	513.728
SC(CCC)Cl	6339	124.626	C4H9ClS	1-chlorobutane-1-thiol	15	6	InChI=1S/C4H9ClS/c1-2-3-4(5)6/h4,6H,2-3H2,1H3	InChIKey=OCZWFZLAGGQRDL-UHFFFAOYSA-N	142.6	Pred	-58.67	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	-8.735	-8.025	28.687	67.645	107.847	148.777	190.126	232.774	280.391	327.89	375.222	422.372	469.324	516.075
SC(CC)CCl	6340	124.626	C4H9ClS	1-chlorobutane-2-thiol	15	6	InChI=1S/C4H9ClS/c1-2-4(6)3-5/h4,6H,2-3H2,1H3	InChIKey=QXRYSTFZBZQNDU-UHFFFAOYSA-N	154.67	Pred	-55.14	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	-10.801	-10.052	28.463	69.233	111.252	153.997	197.165	241.63	291.058	340.37	389.516	438.473	487.24	535.796
SCC(C)(C)Cl	6341	124.626	C4H9ClS	2-chloro-2-methylpropane-1-thiol	15	6	InChI=1S/C4H9ClS/c1-4(2,5)3-6/h6H,3H2,1-2H3	InChIKey=NNNXSTIAAPASSN-UHFFFAOYSA-N	121.16	Pred	-56.22	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	-34.31	-33.544	5.859	47.395	90.097	133.472	177.221	222.247	272.21	322.051	371.708	421.17	470.428	519.478
SCC(CC)Cl	6342	124.626	C4H9ClS	2-chlorobutane-1-thiol	15	6	InChI=1S/C4H9ClS/c1-2-4(5)3-6/h4,6H,2-3H2,1H3	InChIKey=UWZRCWGTEPNSJB-UHFFFAOYSA-N	142.6	Pred	-58.67	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	-16.169	-15.416	23.475	64.618	106.999	150.112	193.633	238.457	288.241	337.906	387.403	436.715	485.836	534.739
SC(C)(CC)Cl	6343	124.626	C4H9ClS	2-chlorobutane-2-thiol	15	6	InChI=1S/C4H9ClS/c1-3-4(2,5)6/h6H,3H2,1-2H3	InChIKey=LJQJLOMQPXFWTR-UHFFFAOYSA-N	121.16	Pred	-56.22	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	-22.609	-21.852	16.963	57.905	100.01	142.792	185.953	230.398	279.784	329.046	378.127	427.018	475.712	524.19
SCC(CCl)C	6344	124.626	C4H9ClS	3-chloro-2-methylpropane-1-thiol	15	6	InChI=1S/C4H9ClS/c1-4(2-5)3-6/h4,6H,2-3H2,1H3	InChIKey=BVUDMJXNWXLNSN-UHFFFAOYSA-N	154.67	Pred	-55.14	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	-13.551	-12.794	26.251	67.56	110.11	153.386	197.074	242.054	291.996	341.815	391.467	440.932	490.193	539.25
SCCC(C)Cl	6345	124.626	C4H9ClS	3-chlorobutane-1-thiol	15	6	InChI=1S/C4H9ClS/c1-4(5)2-3-6/h4,6H,2-3H2,1H3	InChIKey=ARRLUDSVLOCJHX-UHFFFAOYSA-N	142.6	Pred	-58.67	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	-24.054	-23.304	15.354	56.26	98.402	141.274	184.551	229.134	278.67	328.095	377.347	426.413	475.283	523.945
SC(C(C)Cl)C	6346	124.626	C4H9ClS	3-chlorobutane-2-thiol	15	6	InChI=1S/C4H9ClS/c1-3(5)4(2)6/h3-4,6H,1-2H3	InChIKey=RDGFNMCPRYSKTF-UHFFFAOYSA-N	128.95	Pred	-70.15	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	-26.406	-25.644	13.589	55.001	97.615	140.925	184.63	229.618	279.558	329.373	379.016	428.465	477.715	526.759
SC(CCCCl)	6347	124.626	C4H9ClS	4-chlorobutane-1-thiol	15	6	InChI=1S/C4H9ClS/c5-3-1-2-4-6/h6H,1-4H2	InChIKey=GOPBXSCNRUABTG-UHFFFAOYSA-N	167.69	Pred	-43.84	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	-3.654	-2.905	35.837	76.938	119.35	162.531	206.153	251.097	301.018	350.83	400.486	449.958	499.241	548.316
SC(CCCl)C	6348	124.626	C4H9ClS	4-chlorobutane-2-thiol	15	6	InChI=1S/C4H9ClS/c1-4(6)2-3-5/h4,6H,2-3H2,1H3	InChIKey=BOJDKUAGPMFMLS-UHFFFAOYSA-N	154.67	Pred	-55.14	Pred	N		4	9	0	0	0	1	0	0	0	0	0	0	1	0	0	-18.431	-17.716	19.283	58.535	99.035	140.27	181.909	224.849	272.758	320.545	368.169	415.598	462.838	509.863
C[Si](CCl)(O)C	6349	124.639	C3H9ClOSi	(chloromethyl)dimethylsilanol	15	6	InChI=1S/C3H9ClOSi/c1-6(2,5)3-4/h5H,3H2,1-2H3	InChIKey=WBDLXMYVALFRFM-UHFFFAOYSA-N	154.11	Pred	-37.33	Pred	N		3	9	0	0	0	1	0	0	0	0	1	0	0	0	1	-391.397	-390.536	-346.689	-301.754	-256.253	-210.478	-164.632	-118.819	-73.124	-27.594	17.739	62.874	107.789	152.488
C=C(Br)(F)	6352	124.94	C2H2BrF	1-bromo-1-fluoroethene	6	4	InChI=1S/C2H2BrF/c1-2(3)4/h1H2	InChIKey=LNKSRHHQKNUTLI-UHFFFAOYSA-N	45.8	Pred	-101.55	Pred	N		2	2	0	0	1	0	1	0	0	0	0	0	0	0	0	-113.6	-113.539	-107.236	-99.103	-90.739	-82.224	-73.605	-64.922	-56.192	-47.443	-38.684	-29.918	-21.162	-12.409
C(Br)=C(F)	6353	124.94	C2H2BrF	1-bromo-2-fluoroethene	6	4	InChI=1S/C2H2BrF/c3-1-2-4/h1-2H	InChIKey=JNODEIRSLUOUMY-UHFFFAOYSA-N	62.65	Pred	-91.32	Pred	N		2	2	0	0	1	0	1	0	0	0	0	0	0	0	0	-101.939	-101.882	-95.635	-87.525	-79.154	-70.608	-61.947	-53.206	-44.419	-35.602	-26.774	-17.94	-9.108	-0.281
OC(Cl)(C#C)Cl	6354	124.948	C3H2Cl2O	1,1-dichloroprop-2-yn-1-ol	8	6	InChI=1S/C3H2Cl2O/c1-2-3(4,5)6/h1,6H	InChIKey=HQNPKEADVSRHRP-UHFFFAOYSA-N	131.01	Pred	-8.35	Pred	N		3	2	0	0	0	2	0	0	0	0	1	0	0	0	0	20.359	20.622	33.94	47.227	60.468	73.657	86.796	99.873	112.9	125.869	138.78	151.633	164.429	177.174
OC(Cl)(C#CCl)	6355	124.948	C3H2Cl2O	1,3-dichloroprop-2-yn-1-ol	8	6	InChI=1S/C3H2Cl2O/c4-2-1-3(5)6/h3,6H	InChIKey=OYUGQIGSLZEIDD-UHFFFAOYSA-N	168.34	Pred	23.4	Pred	N		3	2	0	0	0	2	0	0	0	0	1	0	0	0	0	36.57	36.828	49.716	62.685	75.684	88.692	101.689	114.658	127.599	140.49	153.344	166.147	178.898	191.609
ClC(Cl)C1=CO1	6356	124.948	C3H2Cl2O	2-(dichloromethyl)oxirene	8	6	InChI=1S/C3H2Cl2O/c4-3(5)2-1-6-2/h1,3H	InChIKey=WGHQXMGIBLDVGN-UHFFFAOYSA-N	129.97	Pred	-40.25	Pred	N		3	2	0	0	0	2	0	0	0	0	1	0	0	0	0	168.247	168.504	181.54	194.692	207.877	221.058	234.213	247.329	260.398	273.408	286.364	299.264	312.108	324.891
O=CC(Cl)=CCl	6357	124.948	C3H2Cl2O	2,3-dichloroacrylaldehyde	8	6	InChI=1S/C3H2Cl2O/c4-1-3(5)2-6/h1-2H	InChIKey=GRJXQFMIWNSCPF-UHFFFAOYSA-N	132.98	Pred	-51.4	Pred	N		3	2	0	0	0	2	0	0	0	0	1	0	0	0	0	-81.344	-81.074	-67.445	-53.603	-39.655	-25.65	-11.629	2.38	16.367	30.316	44.225	58.076	71.889	85.645
ClC(O1)=C1CCl	6358	124.948	C3H2Cl2O	2-chloro-3-(chloromethyl)oxirene	8	6	InChI=1S/C3H2Cl2O/c4-1-2-3(5)6-2/h1H2	InChIKey=UHSPVELLNZZHHE-UHFFFAOYSA-N	139.72	Pred	-23.64	Pred	N		3	2	0	0	0	2	0	0	0	0	1	0	0	0	0	181.809	182.032	193.48	205.053	216.675	228.318	239.951	251.551	263.112	274.633	286.096	297.507	308.861	320.173
O=CC=C(Cl)Cl	6359	124.948	C3H2Cl2O	3,3-dichloroacrylaldehyde	8	6	InChI=1S/C3H2Cl2O/c4-3(5)1-2-6/h1-2H	InChIKey=YCOYDSQEOWWYDT-UHFFFAOYSA-N	132.98	Pred	-51.4	Pred	N		3	2	0	0	0	2	0	0	0	0	1	0	0	0	0	-72.48	-72.204	-58.287	-44.159	-29.915	-15.612	-1.291	13.026	27.325	41.589	55.804	69.979	84.107	98.187
OC(C)Br	6360	124.965	C2H5BrO	1-bromoethan-1-ol	9	4	InChI=1S/C2H5BrO/c1-2(3)4/h2,4H,1H3	InChIKey=ZLGXEEAGBLFFTB-UHFFFAOYSA-N	121.29	Pred	-49.04	Pred	N		2	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-188.026	-187.622	-163.722	-137.534	-110.866	-83.927	-56.861	-29.744	-2.637	24.419	51.403	78.296	105.097	131.789
OCCBr	6361	124.965	C2H5BrO	2-bromoethan-1-ol	9	4	InChI=1S/C2H5BrO/c3-1-2-4/h4H,1-2H2	InChIKey=LDLCZOVUSADOIV-UHFFFAOYSA-N	150	Exp	-35.38	Pred	Y	(Moore 1977)	2	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-163.159	-162.775	-139.666	-114.194	-88.197	-61.9	-35.443	-8.927	17.595	44.072	70.483	96.808	123.041	149.174
COCBr	6362	124.965	C2H5BrO	bromo(methoxy)methane	9	4	InChI=1S/C2H5BrO/c1-4-2-3/h2H2,1H3	InChIKey=JAMFGQBENKSWOF-UHFFFAOYSA-N	87	Exp	-73.32	Pred	N		2	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-112.231	-111.841	-88.609	-62.97	-36.779	-10.269	16.409	43.159	69.915	96.631	123.281	149.849	176.326	202.702
NNCBr	6363	124.969	CH5BrN2	(bromomethyl)hydrazine	9	4	InChI=1S/CH5BrN2/c2-1-4-3/h4H,1,3H2	InChIKey=NAGRXHYNXMYTPC-UHFFFAOYSA-N	137.36	Pred	-4.93	Pred	N		1	5	0	0	1	0	0	0	0	2	0	0	0	0	0	155.594	156.165	188.68	223.72	259.364	295.337	331.455	367.62	403.755	439.811	475.767	511.592	547.284	582.842
ClC(Cl)C1CC1	6364	124.992	C4H6Cl2	(dichloromethyl)cyclopropane	12	6	InChI=1S/C4H6Cl2/c5-4(6)3-1-2-3/h3-4H,1-2H2	InChIKey=JGMGGDPITUOETA-UHFFFAOYSA-N	115.96	Pred	-60.75	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	42.621	43.182	72.12	102.128	132.759	163.745	194.909	226.151	257.388	288.578	319.682	350.692	381.594	412.375
CC1CC1(Cl)Cl	6365	124.992	C4H6Cl2	1,1-dichloro-2-methylcyclopropane	12	6	InChI=1S/C4H6Cl2/c1-3-2-4(3,5)6/h3H,2H2,1H3	InChIKey=XHFFDICIGCHDCR-UHFFFAOYSA-N	84.68	Pred	-52.55	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	52.438	53.037	83.518	114.952	146.941	179.247	211.704	244.212	276.709	309.144	341.489	373.729	405.859	437.865
ClC(Cl)=C(C)C	6366	124.992	C4H6Cl2	1,1-dichloro-2-methylprop-1-ene	12	6	InChI=1S/C4H6Cl2/c1-3(2)4(5)6/h1-2H3	InChIKey=GSQMUEGXIDQJES-UHFFFAOYSA-N	90.36	Pred	-86.19	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	-2.599	-2.015	27.756	58.391	89.545	120.996	152.601	184.258	215.899	247.491	278.984	310.38	341.668	372.834
CCC=C(Cl)Cl	6367	124.992	C4H6Cl2	1,1-dichlorobut-1-ene	12	6	InChI=1S/C4H6Cl2/c1-2-3-4(5)6/h3H,2H2,1H3	InChIKey=UAZUEJTXWAXSMA-UHFFFAOYSA-N	96.98	Pred	-77.28	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	10.082	10.615	37.872	66.069	94.826	123.918	153.174	182.509	211.834	241.12	270.314	299.421	328.417	357.296
CC=CC(Cl)Cl	6368	124.992	C4H6Cl2	1,1-dichlorobut-2-ene	12	6	InChI=1S/C4H6Cl2/c1-2-3-4(5)6/h2-4H,1H3	InChIKey=OLMLFDHMSIYSRF-UHFFFAOYSA-N	119.18	Pred	-71.32	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	4.308	4.871	33.82	63.694	94.133	124.895	155.824	186.822	217.811	248.757	279.612	310.377	341.026	371.565
ClC1(Cl)CCC1	6369	124.992	C4H6Cl2	1,1-dichlorocyclobutane	12	6	InChI=1S/C4H6Cl2/c5-4(6)2-1-3-4/h1-3H2	InChIKey=HJHXDUJKTZWJJJ-UHFFFAOYSA-N	94	Pred	-49.47	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	2.629	3.256	35.28	68.397	102.139	136.24	170.517	204.863	239.203	273.498	307.707	341.807	375.807	409.685
ClC1(CC1Cl)C	6370	124.992	C4H6Cl2	1,2-dichloro-1-methylcyclopropane	12	6	InChI=1S/C4H6Cl2/c1-4(6)2-3(4)5/h3H,2H2,1H3	InChIKey=UDZFDWYPEUIKOP-UHFFFAOYSA-N	97.93	Pred	-48.68	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	35.504	36.092	66.258	97.367	129.021	160.975	193.073	225.228	257.356	289.421	321.388	353.255	385.005	416.636
CC1C(Cl)C1Cl	6371	124.992	C4H6Cl2	1,2-dichloro-3-methylcyclopropane	12	6	InChI=1S/C4H6Cl2/c1-2-3(5)4(2)6/h2-4H,1H3	InChIKey=PXWDCHAGBREOQW-UHFFFAOYSA-N	116.5	Pred	-57.33	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	48.012	48.592	78.422	109.242	140.645	172.373	204.264	236.219	268.161	300.048	331.847	363.539	395.123	426.581
CCC(Cl)=CCl	6372	124.992	C4H6Cl2	1,2-dichlorobut-1-ene	12	6	InChI=1S/C4H6Cl2/c1-2-4(6)3-5/h3H,2H2,1H3	InChIKey=ZZCLHOQBSJBENC-UHFFFAOYSA-N	96.98	Pred	-77.28	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	0.681	1.232	29.518	58.735	88.512	118.613	148.879	179.216	209.543	239.827	270.021	300.119	330.108	359.985
CC=C(CCl)Cl	6373	124.992	C4H6Cl2	1,2-dichlorobut-2-ene	12	6	InChI=1S/C4H6Cl2/c1-2-4(6)3-5/h2H,3H2,1H3	InChIKey=VOGHDWQJCXXBMH-UHFFFAOYSA-N	130.5	Exp	-69.15	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	-13.523	-12.979	15.009	43.928	73.397	103.194	133.156	163.176	193.195	223.162	253.036	282.816	312.492	342.042
ClC1CCC1Cl	6374	124.992	C4H6Cl2	1,2-dichlorocyclobutane	12	6	InChI=1S/C4H6Cl2/c5-3-1-2-4(3)6/h3-4H,1-2H2	InChIKey=MPWHMPULOPKVDQ-UHFFFAOYSA-N	125.36	Pred	-54.38	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	1.607	2.221	33.881	66.669	100.12	133.937	167.941	202.023	236.109	270.143	304.089	337.943	371.687	405.309
ClC=C(CCl)C	6375	124.992	C4H6Cl2	1,3-dichloro-2-methylprop-1-ene	12	6	InChI=1S/C4H6Cl2/c1-4(2-5)3-6/h2H,3H2,1H3	InChIKey=ZWZWQSKCVXIXQJ-UHFFFAOYSA-N	124.81	Pred	-69.15	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	-7.73	-7.176	21.19	50.493	80.352	110.53	140.874	171.278	201.672	232.018	262.277	292.432	322.477	352.412
CC(C=CCl)Cl	6376	124.992	C4H6Cl2	1,3-dichlorobut-1-ene	12	6	InChI=1S/C4H6Cl2/c1-4(6)2-3-5/h2-4H,1H3	InChIKey=GVNNGJMKAFLSHZ-UHFFFAOYSA-N	104.26	Pred	-75.67	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	0.028	0.595	29.564	59.464	89.925	120.713	151.662	182.678	213.696	244.657	275.531	306.315	336.986	367.541
ClCC=C(C)Cl	6377	124.992	C4H6Cl2	1,3-dichlorobut-2-ene	12	6	InChI=1S/C4H6Cl2/c1-4(6)2-3-5/h2H,3H2,1H3	InChIKey=WLIADPFXSACYLS-UHFFFAOYSA-N	131	Exp	-69.15	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	5.267	5.83	34.768	64.634	95.053	125.794	156.693	187.662	218.626	249.538	280.356	311.081	341.697	372.198
ClC(C1)CC1Cl	6378	124.992	C4H6Cl2	1,3-dichlorocyclobutane	12	6	InChI=1S/C4H6Cl2/c5-3-1-4(6)2-3/h3-4H,1-2H2	InChIKey=MEMYAJNODSYPGC-UHFFFAOYSA-N	125.36	Pred	-54.38	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	-1.802	-1.185	30.439	63.202	96.625	130.424	164.413	198.476	232.54	266.557	300.487	334.325	368.054	401.66
ClCCC=CCl	6379	124.992	C4H6Cl2	1,4-dichlorobut-1-ene	12	6	InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1,3H,2,4H2	InChIKey=SWSOIFQIPTXLOI-UHFFFAOYSA-N	131.07	Pred	-60.34	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	12.356	12.915	41.516	71.126	101.338	131.905	162.654	193.487	224.321	255.108	285.816	316.429	346.939	377.336
ClCC=CCCl	6380	124.992	C4H6Cl2	1,4-dichlorobut-2-ene	12	6	InChI=1S/C4H6Cl2/c5-3-1-2-4-6/h1-2H,3-4H2	InChIKey=FQDIANVAWVHZIR-UHFFFAOYSA-N	155.4	Exp	2	Exp	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	-48.864	-48.662	-37.965	-26.26	-13.951	-1.286	11.556	24.484	37.411	50.302	63.106	75.815	88.421	100.914
ClC1(CC1)CCl	6381	124.992	C4H6Cl2	1-chloro-1-(chloromethyl)cyclopropane	12	6	InChI=1S/C4H6Cl2/c5-3-4(6)1-2-4/h1-3H2	InChIKey=YLAODXNSQXTHPX-UHFFFAOYSA-N	117.76	Pred	-40.77	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	39.83	40.421	70.872	102.335	134.379	166.753	199.29	231.89	264.471	297.004	329.439	361.776	393.999	426.102
ClCC1CC1Cl	6382	124.992	C4H6Cl2	1-chloro-2-(chloromethyl)cyclopropane	12	6	InChI=1S/C4H6Cl2/c5-2-3-1-4(3)6/h3-4H,1-2H2	InChIKey=GQJMJEOJRRZYBM-UHFFFAOYSA-N	135.74	Pred	-49.59	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	49.622	50.221	81.1	113.037	145.588	178.488	211.559	244.702	277.836	310.923	343.92	376.823	409.61	442.28
CC(C(Cl)=C)Cl	6384	124.992	C4H6Cl2	2,3-dichlorobut-1-ene	12	6	InChI=1S/C4H6Cl2/c1-3(5)4(2)6/h4H,1H2,2H3	InChIKey=LKINOBKAEGPXMI-UHFFFAOYSA-N	112	Exp	-85.62	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	-9.271	-8.706	20.191	49.985	80.303	110.922	141.693	172.519	203.327	234.086	264.75	295.311	325.761	356.097
ClC(C)=C(C)Cl	6385	124.992	C4H6Cl2	2,3-dichlorobut-2-ene	12	6	InChI=1S/C4H6Cl2/c1-3(5)4(2)6/h1-2H3	InChIKey=YRCBNVMRRBIDNF-UHFFFAOYSA-N	90.36	Pred	-86.19	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	-31.156	-30.599	-2.038	27.362	57.266	87.461	117.802	148.19	178.567	208.883	239.109	269.232	299.242	329.132
ClCCC(Cl)=C	6386	124.992	C4H6Cl2	2,4-dichlorobut-1-ene	12	6	InChI=1S/C4H6Cl2/c1-4(6)2-3-5/h1-3H2	InChIKey=FUCWITMDDHAHRT-UHFFFAOYSA-N	115.91	Pred	-70.09	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	-0.47	0.092	28.988	58.835	89.25	119.992	150.9	181.877	212.843	243.762	274.589	305.322	335.947	366.452
C=C(C(Cl)Cl)C	6387	124.992	C4H6Cl2	3,3-dichloro-2-methylprop-1-ene	12	6	InChI=1S/C4H6Cl2/c1-3(2)4(5)6/h4H,1H2,2H3	InChIKey=IBOBCGSJCSKTKP-UHFFFAOYSA-N	103.72	Pred	-81.15	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	3.969	4.533	33.404	63.154	93.422	123.986	154.692	185.452	216.193	246.876	277.469	307.958	338.34	368.597
CC(Cl)(C=C)Cl	6388	124.992	C4H6Cl2	3,3-dichlorobut-1-ene	12	6	InChI=1S/C4H6Cl2/c1-3-4(2,5)6/h3H,1H2,2H3	InChIKey=DKJAIBUVFONHMK-UHFFFAOYSA-N	74.11	Pred	-74.11	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	-1.026	-0.448	29.129	59.539	90.437	121.619	152.935	184.296	215.636	246.913	278.102	309.179	340.147	370.997
ClCC(C=C)Cl	6389	124.992	C4H6Cl2	3,4-dichlorobut-1-ene	12	6	InChI=1S/C4H6Cl2/c1-2-4(6)3-5/h2,4H,1,3H2	InChIKey=XVEASTGLHPVZNA-UHFFFAOYSA-N	116	Exp	-61	Exp	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	14.509	15.037	42.209	70.346	99.052	128.095	157.302	186.579	215.852	245.073	274.208	303.251	332.183	360.994
C=C(CCl)CCl	6390	124.992	C4H6Cl2	3-chloro-2-(chloromethyl)prop-1-ene	12	6	InChI=1S/C4H6Cl2/c1-4(2-5)3-6/h1-3H2	InChIKey=XJFZOSUFGSANIF-UHFFFAOYSA-N	138	Exp	-14	Exp	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	0.365	0.933	30.082	60.201	90.889	121.909	153.09	184.338	215.58	246.766	277.866	308.868	339.759	370.539
ClC(CC=C)Cl	6391	124.992	C4H6Cl2	4,4-dichlorobut-1-ene	12	6	InChI=1S/C4H6Cl2/c1-2-3-4(5)6/h2,4H,1,3H2	InChIKey=TXQSCEZFOCFOMS-UHFFFAOYSA-N	110.2	Pred	-72.28	Pred	N		4	6	0	0	0	2	0	0	0	0	0	0	0	0	0	20.583	21.152	50.39	80.588	111.351	142.45	173.714	205.042	236.375	267.651	298.846	329.935	360.927	391.794
O=P(SC)(N)C	6393	125.126	C2H8NOPS	S-methyl P-methylphosphonamidothioate	14	6	InChI=1S/C2H8NOPS/c1-5(3,4)6-2/h1-2H3,(H2,3,4)	InChIKey=XAIODSBPGRTVTN-UHFFFAOYSA-N	202.8	Pred	-2.41	Pred	N		2	8	0	0	0	0	0	0	0	1	1	1	1	0	0	-223.92	-223.087	-180.127	-135.082	-88.964	-42.248	4.776	53.016	106.159	159.134	212.99	270.756	328.528	385.87
NOCBr	6395	125.953	CH4BrNO	O-(bromomethyl)hydroxylamine	8	4	InChI=1S/CH4BrNO/c2-1-4-3/h1,3H2	InChIKey=FSFZUAVQXPYIOA-UHFFFAOYSA-N	118.3	Pred	-25.71	Pred	N		1	4	0	0	1	0	0	0	0	1	1	0	0	0	0	22.974	23.438	50.195	79.201	108.649	138.324	168.102	197.888	227.641	257.32	286.902	316.387	345.758	375.017
NC(Cl)(C=C)Cl	6397	125.98	C3H5Cl2N	1,1-dichloroprop-2-en-1-amine	11	6	InChI=1S/C3H5Cl2N/c1-2-3(4,5)6/h2H,1,6H2	InChIKey=RYVJFVTYWOMZFR-UHFFFAOYSA-N	114.13	Pred	-26.43	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	72.274	72.889	104.184	136.081	168.296	200.664	233.073	265.449	297.748	329.947	362.02	393.954	425.758	457.42
NC1(CC1Cl)Cl	6398	125.98	C3H5Cl2N	1,2-dichlorocyclopropan-1-amine	11	6	InChI=1S/C3H5Cl2N/c4-2-1-3(2,5)6/h2H,1,6H2	InChIKey=JNSDIYQETLMFIB-UHFFFAOYSA-N	136.51	Pred	-1.42	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	116.944	117.593	150.485	184.099	218.094	252.271	286.495	320.698	354.828	388.852	422.752	456.517	490.145	523.635
NC(C(Cl)=C)Cl	6399	125.98	C3H5Cl2N	1,2-dichloroprop-2-en-1-amine	11	6	InChI=1S/C3H5Cl2N/c1-2(4)3(5)6/h3H,1,6H2	InChIKey=SVHSAHCPSZFCQA-UHFFFAOYSA-N	127.58	Pred	-38.19	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	47.399	48.021	79.63	111.947	144.649	177.551	210.514	243.471	276.367	309.168	341.852	374.412	406.835	439.131
NC(C=CCl)Cl	6400	125.98	C3H5Cl2N	1,3-dichloroprop-2-en-1-amine	11	6	InChI=1S/C3H5Cl2N/c4-2-1-3(5)6/h1-3H,6H2	InChIKey=IYLKVDQOCAXGIB-UHFFFAOYSA-N	142.44	Pred	-28.53	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	51.096	51.709	83.031	115.102	147.591	180.295	213.085	245.873	278.61	311.261	343.794	376.209	408.494	440.645
ClC(Cl)C1CN1	6401	125.98	C3H5Cl2N	2-(dichloromethyl)aziridine	11	6	InChI=1S/C3H5Cl2N/c4-3(5)2-1-6-2/h2-3,6H,1H2	InChIKey=LVORUHSUFRAMTL-UHFFFAOYSA-N	152.55	Pred	-3.18	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	146.121	146.751	178.956	212.084	245.716	279.612	313.608	347.613	381.564	415.435	449.179	482.808	516.303	549.663
ClC1(Cl)C(C)N1	6402	125.98	C3H5Cl2N	2,2-dichloro-3-methylaziridine	11	6	InChI=1S/C3H5Cl2N/c1-2-3(4,5)6-2/h2,6H,1H3	InChIKey=NXUQSZIWRJKASU-UHFFFAOYSA-N	123.17	Pred	5.57	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	141.322	141.968	175.047	208.934	243.251	277.781	312.385	346.98	381.51	415.939	450.239	484.415	518.45	552.35
ClC1(Cl)NCC1	6403	125.98	C3H5Cl2N	2,2-dichloroazetidine	11	6	InChI=1S/C3H5Cl2N/c4-3(5)1-2-6-3/h6H,1-2H2	InChIKey=IWMVWZGADLMGFX-UHFFFAOYSA-N	131.93	Pred	8.49	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	89.121	89.788	123.983	159.096	194.7	230.553	266.498	302.442	338.333	374.127	409.802	445.351	480.768	516.043
NC1CC1(Cl)Cl	6404	125.98	C3H5Cl2N	2,2-dichlorocyclopropan-1-amine	11	6	InChI=1S/C3H5Cl2N/c4-3(5)1-2(3)6/h2H,1,6H2	InChIKey=YTKQJXYSGHPVLT-UHFFFAOYSA-N	124.07	Pred	-5.05	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	124.479	125.13	158.324	192.294	226.674	261.263	295.918	330.567	365.152	399.643	434.003	468.248	502.354	536.321
ClC1C(Cl)(C)N1	6405	125.98	C3H5Cl2N	2,3-dichloro-2-methylaziridine	11	6	InChI=1S/C3H5Cl2N/c1-3(5)2(4)6-3/h2,6H,1H3	InChIKey=ZDLGHFUTTDJPBC-UHFFFAOYSA-N	135.63	Pred	9.21	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	126.84	127.493	160.669	194.641	229.034	263.633	298.294	332.946	367.517	401.99	436.334	470.542	504.611	538.541
ClC1NCC1Cl	6406	125.98	C3H5Cl2N	2,3-dichloroazetidine	11	6	InChI=1S/C3H5Cl2N/c4-2-1-6-3(2)5/h2-3,6H,1H2	InChIKey=JPHADUXGPRNOGI-UHFFFAOYSA-N	161.36	Pred	3.01	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	91.516	92.177	126.047	160.897	196.273	231.923	267.682	303.453	339.172	374.802	410.318	445.703	480.957	516.079
NC(C1Cl)(C1Cl)	6407	125.98	C3H5Cl2N	2,3-dichlorocyclopropan-1-amine	11	6	InChI=1S/C3H5Cl2N/c4-1-2(5)3(1)6/h1-3H,6H2	InChIKey=MHJXPQGIRWWCGB-UHFFFAOYSA-N	153.91	Pred	-10.41	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	118.833	119.48	152.48	186.304	220.572	255.068	289.649	324.223	358.741	393.172	427.482	461.662	495.717	529.629
NCC(Cl)=CCl	6408	125.98	C3H5Cl2N	2,3-dichloroprop-2-en-1-amine	11	6	InChI=1S/C3H5Cl2N/c4-1-3(5)2-6/h1H,2,6H2	InChIKey=ZBQLNGPKALTYHE-UHFFFAOYSA-N	135.62	Pred	-30	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	81.686	82.276	112.407	143.309	174.655	206.231	237.902	269.585	301.22	332.768	364.204	395.524	426.718	457.772
ClC1CC(Cl)N1	6409	125.98	C3H5Cl2N	2,4-dichloroazetidine	11	6	InChI=1S/C3H5Cl2N/c4-2-1-3(5)6-2/h2-3,6H,1H2	InChIKey=VMGIMYKENZBLSR-UHFFFAOYSA-N	161.36	Pred	3.01	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	82.227	82.888	116.82	151.693	187.078	222.711	258.443	294.179	329.859	365.441	400.903	436.243	471.446	506.504
ClC1(CCl)CN1	6410	125.98	C3H5Cl2N	2-chloro-2-(chloromethyl)aziridine	11	6	InChI=1S/C3H5Cl2N/c4-1-3(5)2-6-3/h6H,1-2H2	InChIKey=KCKUWYVJAPUOLN-UHFFFAOYSA-N	154.24	Pred	16.76	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	131.867	132.513	165.381	199.132	233.364	267.829	302.384	336.934	371.426	405.825	440.101	474.249	508.258	542.133
ClC1C(CCl)N1	6411	125.98	C3H5Cl2N	2-chloro-3-(chloromethyl)aziridine	11	6	InChI=1S/C3H5Cl2N/c4-1-2-3(5)6-2/h2-3,6H,1H2	InChIKey=BJBQJEPTNQOIPG-UHFFFAOYSA-N	171.08	Pred	7.61	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	135.717	136.363	169.246	203.056	237.367	271.934	306.597	341.263	375.884	410.406	444.806	479.087	513.235	547.24
ClC1(Cl)CNC1	6412	125.98	C3H5Cl2N	3,3-dichloroazetidine	11	6	InChI=1S/C3H5Cl2N/c4-3(5)1-6-2-3/h6H,1-2H2	InChIKey=PMSRBXQVHSKTAE-UHFFFAOYSA-N	131.93	Pred	8.49	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	105.477	106.147	140.34	175.491	211.17	247.12	283.176	319.249	355.264	391.197	427.013	462.709	498.272	533.694
NCC=C(Cl)Cl	6413	125.98	C3H5Cl2N	3,3-dichloroprop-2-en-1-amine	11	6	InChI=1S/C3H5Cl2N/c4-3(5)1-2-6/h1H,2,6H2	InChIKey=BHIBCNAIPLXFBF-UHFFFAOYSA-N	135.62	Pred	-30	Pred	N		3	5	0	0	0	2	0	0	0	1	0	0	0	0	0	90.419	91.028	122.088	153.918	186.191	218.688	251.287	283.89	316.456	348.933	381.299	413.545	445.667	477.66
S=P(O)(O)CC	6414	126.11	C2H7O2PS	ethylphosphonothioic O,O-acid	13	6	InChI=1S/C2H7O2PS/c1-2-5(3,4)6/h2H2,1H3,(H2,3,4,6)	InChIKey=HGELWZQRZUOEOJ-UHFFFAOYSA-N	260.54	Pred	-43.56	Pred	N		2	7	0	0	0	0	0	0	0	0	2	1	1	0	0	-516.711	-515.976	-478.117	-438.309	-397.498	-356.127	-314.448	-271.543	-223.713	-176.024	-127.425	-74.872	-22.283	29.913
S=P(OC)OC	6415	126.11	C2H7O2PS	O,O-dimethyl phosphonothioate	13	6	InChI=1S/C2H7O2PS/c1-3-5(6)4-2/h5H,1-2H3	InChIKey=BHVWDFJQEHZKIY-UHFFFAOYSA-N	124.66	Pred	-113.64	Pred	N		2	7	0	0	0	0	0	0	0	0	2	1	1	0	0	-319.225	-318.437	-277.721	-234.734	-190.454	-145.353	-99.709	-52.62	-0.403	51.855	105.2	162.666	220.32	277.735
S=P(O)(OC)C	6416	126.11	C2H7O2PS	O-methyl O-hydrogen methylphosphonothioate	13	6	InChI=1S/C2H7O2PS/c1-4-5(2,3)6/h1-2H3,(H,3,6)	InChIKey=CLJZCBKOLLCYLB-UHFFFAOYSA-N	196.88	Pred	-81.44	Pred	N		2	7	0	0	0	0	0	0	0	0	2	1	1	0	0	-481.713	-480.977	-443.023	-403.12	-362.214	-320.753	-278.982	-235.983	-188.067	-140.289	-91.604	-38.969	13.698	65.973
O=S(SC)(C)=O	6418	126.188	C2H6O2S2	S-methyl methanesulfonothioate	12	6	InChI=1S/C2H6O2S2/c1-5-6(2,3)4/h1-2H3	InChIKey=XYONNSVDNIRXKZ-UHFFFAOYSA-N	204.73	Pred	14.71	Pred	Y	(Schulz and Dickschat 2007, DNP 2017)	2	6	0	0	0	0	0	0	0	0	2	0	2	0	0	-218.039	-217.416	-185.341	-150.925	-115.363	-79.155	-42.572	-3.622	45.183	93.785	142.165	190.328	238.269	285.985
CSCSC(F)	6419	126.207	C3H7FS2	(fluoromethyl)((methylthio)methyl)sulfane	13	6	InChI=1S/C3H7FS2/c1-5-3-6-2-4/h2-3H2,1H3	InChIKey=JRLQABUNZHQFCA-UHFFFAOYSA-N	138.88	Pred	-56.38	Pred	N		3	7	0	0	0	0	1	0	0	0	0	0	2	0	0	-119.101	-118.611	-92.875	-64.547	-34.88	-4.419	26.52	59.913	103.224	146.386	189.362	232.145	274.734	317.133
CSC(F)SC	6420	126.207	C3H7FS2	(fluoromethylene)bis(methylsulfane)	13	6	InChI=1S/C3H7FS2/c1-5-3(4)6-2/h3H,1-2H3	InChIKey=IIIPUILJWSRPJL-UHFFFAOYSA-N	125.14	Pred	-67.89	Pred	N		3	7	0	0	0	0	1	0	0	0	0	0	2	0	0	-136.799	-136.317	-111.213	-83.589	-54.674	-24.992	5.151	37.729	80.224	122.554	164.704	206.656	248.412	289.97
CSSC(F)(C)	6421	126.207	C3H7FS2	1-(1-fluoroethyl)-2-methyldisulfane	13	6	InChI=1S/C3H7FS2/c1-3(4)6-5-2/h3H,1-2H3	InChIKey=WYZPONDHTAXSTG-UHFFFAOYSA-N	125.14	Pred	-67.89	Pred	N		3	7	0	0	0	0	1	0	0	0	0	0	2	0	0	-186.742	-186.239	-159.924	-131.003	-100.726	-69.631	-38.036	-3.973	40.025	83.881	127.566	171.067	214.382	257.509
CSSC(CF)	6422	126.207	C3H7FS2	1-(2-fluoroethyl)-2-methyldisulfane	13	6	InChI=1S/C3H7FS2/c1-5-6-3-2-4/h2-3H2,1H3	InChIKey=PJMLRJMHDZOMNS-UHFFFAOYSA-N	138.88	Pred	-56.38	Pred	N		3	7	0	0	0	0	1	0	0	0	0	0	2	0	0	-167.85	-167.357	-141.631	-113.222	-83.403	-52.738	-21.549	12.121	55.742	99.224	142.541	185.68	228.638	271.401
C(F)SSC(C)	6423	126.207	C3H7FS2	1-ethyl-2-(fluoromethyl)disulfane	13	6	InChI=1S/C3H7FS2/c1-2-5-6-3-4/h2-3H2,1H3	InChIKey=GHWXPYYAAZQDGW-UHFFFAOYSA-N	138.88	Pred	-56.38	Pred	N		3	7	0	0	0	0	1	0	0	0	0	0	2	0	0	-160.577	-160.077	-133.993	-105.234	-75.059	-44.038	-12.492	21.539	65.517	109.368	153.046	196.555	239.873	283.013
S(C)CSS	6424	126.25	C2H6S3	((methylthio)methyl)disulfane	11	5	InChI=1S/C2H6S3/c1-4-2-5-3/h3H,2H2,1H3	InChIKey=WALSYGWNKQSQFW-UHFFFAOYSA-N	189.67	Pred	-29.26	Pred	N		2	6	0	0	0	0	0	0	0	0	0	0	3	0	0	53.385	53.657	68.302	86.062	105.375	125.636	146.502	171.024	210.459	249.728	288.814	327.714	366.434	404.974
CSSCS	6425	126.25	C2H6S3	(methyldisulfaneyl)methanethiol	11	5	InChI=1S/C2H6S3/c1-4-5-2-3/h3H,2H2,1H3	InChIKey=PKKQZDKXYGZKGX-UHFFFAOYSA-N	189.67	Pred	-29.26	Pred	N		2	6	0	0	0	0	0	0	0	0	0	0	3	0	0	48.312	48.576	62.874	80.278	99.234	119.128	139.636	163.793	202.86	241.769	280.491	319.027	357.378	395.55
CSSSC	6427	126.25	C2H6S3	1,3-dimethyltrisulfane	11	5	InChI=1S/C2H6S3/c1-3-5-4-2/h1-2H3	InChIKey=YWHLKYXPLRWGSE-UHFFFAOYSA-N	177.28	Pred	-33.9	Pred	Y	(Schulz and Dickschat 2007, Irwin et al. 2012, Li et al. 2012, DNP 2017)	2	6	0	0	0	0	0	0	0	0	0	0	3	0	0	32.195	32.454	46.43	63.515	82.175	101.797	122.043	145.963	184.807	223.499	262.018	300.356	338.525	376.515
SCSCS	6428	126.25	C2H6S3	thiodimethanethiol	11	5	InChI=1S/C2H6S3/c3-1-5-2-4/h3-4H,1-2H2	InChIKey=WTSBJMAOQNCZBF-UHFFFAOYSA-N	201.73	Pred	-24.71	Pred	N		2	6	0	0	0	0	0	0	0	0	0	0	3	0	0	69.131	69.423	85.296	104.26	124.764	146.184	168.197	193.842	234.388	274.761	314.933	354.923	394.712	434.323
O=PC(Cl)=CF	6430	126.451	C2HClFOP	(1-chloro-2-fluorovinyl)(oxo)phosphane	7	6	InChI=1S/C2HClFOP/c3-2(1-4)6-5/h1H	InChIKey=WJTJQXQVWMQTPR-UHFFFAOYSA-N	123.41	Pred	-62.31	Pred	N		2	1	0	0	0	1	1	0	0	0	1	1	0	0	0	-401.187	-400.998	-391.41	-381.877	-372.568	-363.552	-354.867	-346.53	-338.534	-330.878	-322.485	-310.279	-298.158	-286.546
O=PC(F)=CCl	6431	126.451	C2HClFOP	(2-chloro-1-fluorovinyl)(oxo)phosphane	7	6	InChI=1S/C2HClFOP/c3-1-2(4)6-5/h1H	InChIKey=IGBYHNHVVSNABX-UHFFFAOYSA-N	123.41	Pred	-62.31	Pred	N		2	1	0	0	0	1	1	0	0	0	1	1	0	0	0	-445.915	-445.739	-436.744	-427.825	-419.144	-410.772	-402.735	-395.046	-387.715	-380.72	-372.987	-361.45	-349.993	-339.042
O=PC=C(Cl)F	6432	126.451	C2HClFOP	(2-chloro-2-fluorovinyl)(oxo)phosphane	7	6	InChI=1S/C2HClFOP/c3-2(4)1-6-5/h1H	InChIKey=RDGMFDBCXUFTCT-UHFFFAOYSA-N	123.41	Pred	-62.31	Pred	N		2	1	0	0	0	1	1	0	0	0	1	1	0	0	0	-433.022	-432.857	-424.487	-416.174	-408.091	-400.309	-392.859	-385.761	-379.001	-372.597	-365.45	-354.484	-343.612	-333.24
O=P(C(Cl)=C)O	6433	126.476	C2H4ClO2P	(1-chlorovinyl)phosphinic acid	10	6	InChI=1S/C2H4ClO2P/c1-2(3)6(4)5/h6H,1H2,(H,4,5)	InChIKey=CULOPVQDUNULJO-UHFFFAOYSA-N	206.88	Pred	-14.35	Pred	N		2	4	0	0	0	1	0	0	0	0	2	1	0	0	0	-432.087	-431.56	-404.524	-376.827	-348.8	-320.631	-292.404	-264.2	-236.052	-207.987	-178.945	-145.873	-112.675	-79.8
O=P(C=CCl)O	6435	126.476	C2H4ClO2P	(2-chlorovinyl)phosphinic acid	10	6	InChI=1S/C2H4ClO2P/c3-1-2-6(4)5/h1-2,6H,(H,4,5)	InChIKey=NOPUYBNPYBQAJJ-UHFFFAOYSA-N	219.53	Pred	-5.34	Pred	N		2	4	0	0	0	1	0	0	0	0	2	1	0	0	0	-463.793	-463.258	-435.899	-407.843	-379.434	-350.861	-322.228	-293.603	-265.038	-236.54	-207.07	-173.562	-139.941	-106.623
O=P1(O)C(Cl)C1	6437	126.476	C2H4ClO2P	2-chloro-1-hydroxyphosphirane 1-oxide	10	6	InChI=1S/C2H4ClO2P/c3-2-1-6(2,4)5/h2H,1H2,(H,4,5)	InChIKey=OZBNIWWXYPXVCM-UHFFFAOYSA-N	225.39	Pred	1.46	Pred	N		2	4	0	0	0	1	0	0	0	0	2	1	0	0	0	-405.685	-405.24	-382.344	-358.886	-335.146	-311.283	-287.375	-263.49	-239.665	-215.911	-191.185	-162.417	-133.536	-104.95
PC(C=C)(Cl)F	6438	126.495	C3H5ClFP	(1-chloro-1-fluoroallyl)phosphane	11	6	InChI=1S/C3H5ClFP/c1-2-3(4,5)6/h2H,1,6H2	InChIKey=JRJUEDBKWFTUNM-UHFFFAOYSA-N	75.17	Pred	-78.41	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-124.106	-123.61	-98.092	-71.724	-44.877	-17.762	9.488	36.782	64.081	91.328	119.583	151.89	184.336	216.489
PC(Cl)C(F)=C	6439	126.495	C3H5ClFP	(1-chloro-2-fluoroallyl)phosphane	11	6	InChI=1S/C3H5ClFP/c1-2(5)3(4)6/h3H,1,6H2	InChIKey=JASPTFKICUPMTD-UHFFFAOYSA-N	91.62	Pred	-89.3	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-115.83	-115.348	-90.564	-64.869	-38.658	-12.161	14.485	41.19	67.893	94.554	122.229	153.953	185.818	217.396
CPC(Cl)=CF	6440	126.495	C3H5ClFP	(1-chloro-2-fluorovinyl)(methyl)phosphane	11	6	InChI=1S/C3H5ClFP/c1-6-3(4)2-5/h2,6H,1H3	InChIKey=WGWBJIQMGOPDME-UHFFFAOYSA-N	79.17	Pred	-95.28	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-114.595	-114.133	-90.137	-65.266	-39.902	-14.253	11.539	37.39	63.245	89.059	115.881	146.762	177.782	208.518
PC(Cl)C=CF	6441	126.495	C3H5ClFP	(1-chloro-3-fluoroallyl)phosphane	11	6	InChI=1S/C3H5ClFP/c4-3(6)1-2-5/h1-3H,6H2	InChIKey=OTTUXYBQSKDLPD-UHFFFAOYSA-N	107.38	Pred	-79.38	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-96.952	-96.471	-71.609	-45.79	-19.423	7.264	34.12	61.044	87.974	114.879	142.794	174.775	206.897	238.724
FCPC(Cl)=C	6442	126.495	C3H5ClFP	(1-chlorovinyl)(fluoromethyl)phosphane	11	6	InChI=1S/C3H5ClFP/c1-3(4)6-2-5/h6H,1-2H2	InChIKey=ANUPGFVSHLKWCZ-UHFFFAOYSA-N	69.62	Pred	-96.41	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-93.266	-92.811	-69.257	-44.801	-19.84	5.419	30.824	56.29	81.759	107.199	133.642	164.152	194.802	225.154
PC(F)C(Cl)=C	6443	126.495	C3H5ClFP	(2-chloro-1-fluoroallyl)phosphane	11	6	InChI=1S/C3H5ClFP/c1-2(4)3(5)6/h3H,1,6H2	InChIKey=XFCXHUHOZNAAES-UHFFFAOYSA-N	76.03	Pred	-93.85	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-140.632	-140.138	-114.783	-88.509	-61.718	-34.637	-7.395	19.897	47.197	74.458	102.72	135.045	167.506	199.674
CPC(F)=CCl	6444	126.495	C3H5ClFP	(2-chloro-1-fluorovinyl)(methyl)phosphane	11	6	InChI=1S/C3H5ClFP/c1-6-3(5)2-4/h2,6H,1H3	InChIKey=LIXDIRIZNOLJEL-UHFFFAOYSA-N	79.17	Pred	-95.28	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-159.903	-159.428	-135.035	-109.763	-83.992	-57.945	-31.752	-5.505	20.749	46.963	74.185	105.47	136.892	168.02
CPC=C(Cl)F	6445	126.495	C3H5ClFP	(2-chloro-2-fluorovinyl)(methyl)phosphane	11	6	InChI=1S/C3H5ClFP/c1-6-2-3(4)5/h2,6H,1H3	InChIKey=JVUYWWAJFJGRLQ-UHFFFAOYSA-N	79.17	Pred	-95.28	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-152.82	-152.351	-128.084	-102.926	-77.267	-51.315	-25.214	0.947	27.108	53.237	80.377	111.577	142.92	173.967
PCC(Cl)=CF	6446	126.495	C3H5ClFP	(2-chloro-3-fluoroallyl)phosphane	11	6	InChI=1S/C3H5ClFP/c4-3(1-5)2-6/h1H,2,6H2	InChIKey=HWPZYEORWWXATJ-UHFFFAOYSA-N	100.15	Pred	-80.97	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-137.022	-136.543	-111.656	-85.809	-59.408	-32.687	-5.803	21.155	48.121	75.05	103.001	135.002	167.147	199.006
FCPC=CCl	6447	126.495	C3H5ClFP	(2-chlorovinyl)(fluoromethyl)phosphane	11	6	InChI=1S/C3H5ClFP/c4-1-2-6-3-5/h1-2,6H,3H2	InChIKey=VCJDTECQZSCNLD-UHFFFAOYSA-N	85.91	Pred	-86.33	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-134.628	-134.149	-109.433	-83.75	-57.509	-30.95	-4.212	22.599	49.421	76.217	104.032	135.914	167.933	199.672
PC(F)C=CCl	6448	126.495	C3H5ClFP	(3-chloro-1-fluoroallyl)phosphane	11	6	InChI=1S/C3H5ClFP/c4-2-1-3(5)6/h1-3H,6H2	InChIKey=XJGOIWRTDSTBMX-UHFFFAOYSA-N	92.17	Pred	-83.82	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-133.762	-133.28	-108.38	-82.521	-56.106	-29.377	-2.477	24.493	51.47	78.418	106.379	138.396	170.557	202.423
PCC(F)=CCl	6449	126.495	C3H5ClFP	(3-chloro-2-fluoroallyl)phosphane	11	6	InChI=1S/C3H5ClFP/c4-1-3(5)2-6/h1H,2,6H2	InChIKey=AVNLCUWLWMCILO-UHFFFAOYSA-N	100.15	Pred	-80.97	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-140.803	-140.333	-115.869	-90.44	-64.453	-38.153	-11.68	14.857	41.404	67.919	95.446	127.033	158.758	190.192
PCC=C(Cl)F	6450	126.495	C3H5ClFP	(3-chloro-3-fluoroallyl)phosphane	11	6	InChI=1S/C3H5ClFP/c4-3(5)1-2-6/h1H,2,6H2	InChIKey=PUJGPBPLRLDZJC-UHFFFAOYSA-N	100.15	Pred	-80.97	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-145.467	-144.993	-120.351	-94.742	-68.574	-42.083	-15.424	11.311	38.054	64.766	92.498	124.286	156.216	187.857
ClC(PC=C)F	6451	126.495	C3H5ClFP	(chlorofluoromethyl)(vinyl)phosphane	11	6	InChI=1S/C3H5ClFP/c1-2-6-3(4)5/h2-3,6H,1H2	InChIKey=QIDQGSVJNAYEBB-UHFFFAOYSA-N	77.19	Pred	-94.71	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-103.16	-102.681	-77.917	-52.253	-26.08	0.387	27.011	53.695	80.38	107.034	134.698	166.425	198.296	229.873
ClCPC(F)=C	6452	126.495	C3H5ClFP	(chloromethyl)(1-fluorovinyl)phosphane	11	6	InChI=1S/C3H5ClFP/c1-3(5)6-2-4/h6H,1-2H2	InChIKey=NMJZIPOETCBDSB-UHFFFAOYSA-N	98.63	Pred	-87.94	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-102.459	-101.99	-77.798	-52.711	-27.123	-1.252	24.767	50.842	76.917	102.956	130.01	161.12	192.37	223.328
ClCPC=CF	6453	126.495	C3H5ClFP	(chloromethyl)(2-fluorovinyl)phosphane	11	6	InChI=1S/C3H5ClFP/c4-3-6-2-1-5/h1-2,6H,3H2	InChIKey=UPYCZQLXXMHFQY-UHFFFAOYSA-N	114.22	Pred	-78.06	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-86.784	-86.309	-61.817	-36.359	-10.36	15.962	42.456	69.021	95.6	122.142	149.71	181.339	213.109	244.594
ClC(P1CC1)F	6454	126.495	C3H5ClFP	1-(chlorofluoromethyl)phosphirane	11	6	InChI=1S/C3H5ClFP/c4-3(5)6-1-2-6/h3H,1-2H2	InChIKey=WNBXZBOEEYWFRD-UHFFFAOYSA-N	89.1	Pred	-78.19	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-32.531	-32.03	-6.16	20.677	48.046	75.716	103.546	131.438	159.341	187.205	216.085	249.026	282.113	314.91
ClCP1C(F)C1	6455	126.495	C3H5ClFP	1-(chloromethyl)-2-fluorophosphirane	11	6	InChI=1S/C3H5ClFP/c4-2-6-1-3(6)5/h3H,1-2H2	InChIKey=QTFUBOYPJQJIMF-UHFFFAOYSA-N	109.75	Pred	-66.78	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-39.648	-39.148	-13.407	13.323	40.602	68.189	95.938	123.753	151.576	179.37	208.176	241.044	274.058	306.781
FCP1C(Cl)C1	6456	126.495	C3H5ClFP	2-chloro-1-(fluoromethyl)phosphirane	11	6	InChI=1S/C3H5ClFP/c4-3-1-6(3)2-5/h3H,1-2H2	InChIKey=DDEDZQJDHWDFIS-UHFFFAOYSA-N	96.71	Pred	-70.59	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-26.514	-26.009	0.013	27.029	54.593	82.472	110.522	138.638	166.763	194.859	223.974	257.152	290.472	323.502
CP1C(F)(Cl)C1	6457	126.495	C3H5ClFP	2-chloro-2-fluoro-1-methylphosphirane	11	6	InChI=1S/C3H5ClFP/c1-6-2-3(6,4)5/h2H2,1H3	InChIKey=HFZLIOSNZNYONL-UHFFFAOYSA-N	70.3	Pred	-66.35	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-72.216	-71.711	-45.664	-18.749	8.648	36.315	64.121	91.969	119.816	147.619	176.433	209.305	242.318	275.037
ClC1(F)CCP1	6458	126.495	C3H5ClFP	2-chloro-2-fluorophosphetane	11	6	InChI=1S/C3H5ClFP/c4-3(5)1-2-6-3/h6H,1-2H2	InChIKey=WXXUOLLKGPJBOD-UHFFFAOYSA-N	71.6	Pred	-67.05	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-119.144	-118.613	-91.031	-62.399	-33.181	-3.637	26.082	55.869	85.671	115.435	146.213	181.054	216.042	250.733
CP1C(F)C1Cl	6459	126.495	C3H5ClFP	2-chloro-3-fluoro-1-methylphosphirane	11	6	InChI=1S/C3H5ClFP/c1-6-2(4)3(6)5/h2-3H,1H3	InChIKey=GMABXAHUVHGLHQ-UHFFFAOYSA-N	89.67	Pred	-74.77	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-42.417	-41.917	-16.315	10.212	37.253	64.583	92.062	119.603	147.143	174.655	203.17	235.747	268.467	300.901
ClC1C(F)CP1	6460	126.495	C3H5ClFP	2-chloro-3-fluorophosphetane	11	6	InChI=1S/C3H5ClFP/c4-3-2(5)1-6-3/h2-3,6H,1H2	InChIKey=BARCFNYRALLNQK-UHFFFAOYSA-N	90.93	Pred	-75.48	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-86.145	-85.622	-58.471	-30.216	-1.346	27.868	57.266	86.74	116.223	145.677	176.147	210.681	245.356	279.742
ClC1CC(F)P1	6461	126.495	C3H5ClFP	2-chloro-4-fluorophosphetane	11	6	InChI=1S/C3H5ClFP/c4-2-1-3(5)6-2/h2-3,6H,1H2	InChIKey=KHJIDXKHQKIZKD-UHFFFAOYSA-N	90.93	Pred	-75.48	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-87.77	-87.239	-59.834	-31.324	-2.199	27.278	56.947	86.693	116.461	146.193	176.949	211.762	246.725	281.395
FC1C(Cl)CP1	6462	126.495	C3H5ClFP	3-chloro-2-fluorophosphetane	11	6	InChI=1S/C3H5ClFP/c4-2-1-6-3(2)5/h2-3,6H,1H2	InChIKey=MIFKILFMWBGUHJ-UHFFFAOYSA-N	90.93	Pred	-75.48	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-118.697	-118.162	-90.391	-61.512	-32.015	-2.171	27.858	57.966	88.095	118.188	149.295	184.471	219.785	254.812
ClC1(F)CPC1	6463	126.495	C3H5ClFP	3-chloro-3-fluorophosphetane	11	6	InChI=1S/C3H5ClFP/c4-3(5)1-6-2-3/h6H,1-2H2	InChIKey=DYINMUOMLSOWEW-UHFFFAOYSA-N	71.6	Pred	-67.05	Pred	N		3	5	0	0	0	1	1	0	0	0	0	1	0	0	0	-143.51	-142.966	-115.092	-86.158	-56.641	-26.8	3.208	33.279	63.359	93.395	124.449	159.559	194.809	229.76
ClC(POC)C	6465	126.52	C3H8ClOP	(1-chloroethyl)(methoxy)phosphane	14	6	InChI=1S/C3H8ClOP/c1-3(4)6-5-2/h3,6H,1-2H3	InChIKey=GLDBEJSRSXBDPK-UHFFFAOYSA-N	101.99	Pred	-75.78	Pred	N		3	8	0	0	0	1	0	0	0	0	1	1	0	0	0	-170.967	-170.159	-128.677	-85.79	-42.114	1.977	46.273	90.614	134.916	179.113	224.243	273.348	322.5	371.269
O=P(C)C(Cl)C	6466	126.52	C3H8ClOP	(1-chloroethyl)(methyl)phosphine oxide	14	6	InChI=1S/C3H8ClOP/c1-3(4)6(2)5/h3,6H,1-2H3	InChIKey=FLCAYQRRYGFERW-UHFFFAOYSA-N	141.73	Pred	-57.79	Pred	N		3	8	0	0	0	1	0	0	0	0	1	1	0	0	0	-246.11	-245.269	-202.122	-157.516	-112.101	-66.239	-20.165	25.97	72.073	118.081	165.023	215.943	266.92	317.51
ClCCPOC	6469	126.52	C3H8ClOP	(2-chloroethyl)(methoxy)phosphane	14	6	InChI=1S/C3H8ClOP/c1-5-6-3-2-4/h6H,2-3H2,1H3	InChIKey=RVPVILFNCNNGPP-UHFFFAOYSA-N	128.9	Pred	-60.42	Pred	N		3	8	0	0	0	1	0	0	0	0	1	1	0	0	0	-199.808	-199.003	-157.434	-114.379	-70.484	-26.146	18.417	63.034	107.616	152.103	197.524	246.921	296.366	345.43
O=P(C)CCCl	6470	126.52	C3H8ClOP	(2-chloroethyl)(methyl)phosphine oxide	14	6	InChI=1S/C3H8ClOP/c1-6(5)3-2-4/h6H,2-3H2,1H3	InChIKey=POFHJPHEIAHSHQ-UHFFFAOYSA-N	166.86	Pred	-42.95	Pred	N		3	8	0	0	0	1	0	0	0	0	1	1	0	0	0	-283.325	-282.518	-241.059	-198.068	-154.213	-109.889	-65.336	-20.706	23.898	68.405	113.858	163.292	212.78	261.893
O=P(CCl)CC	6474	126.52	C3H8ClOP	(chloromethyl)(ethyl)phosphine oxide	14	6	InChI=1S/C3H8ClOP/c1-2-6(5)3-4/h6H,2-3H2,1H3	InChIKey=IDMSBLWXHXUEDQ-UHFFFAOYSA-N	166.86	Pred	-42.95	Pred	N		3	8	0	0	0	1	0	0	0	0	1	1	0	0	0	-239.581	-238.751	-196.01	-151.747	-106.621	-61.02	-15.185	30.723	76.61	122.411	169.153	219.874	270.658	321.064
CP(CCl)OC	6475	126.52	C3H8ClOP	(chloromethyl)(methoxy)(methyl)phosphane	14	6	InChI=1S/C3H8ClOP/c1-5-6(2)3-4/h3H2,1-2H3	InChIKey=IRPJGASBGKPWQO-UHFFFAOYSA-N	129.82	Pred	-60.84	Pred	N		3	8	0	0	0	1	0	0	0	0	1	1	0	0	0	-189.868	-189.097	-149.643	-108.851	-67.33	-25.408	16.692	58.828	100.921	142.899	185.812	232.693	279.621	326.172
O=P(CCl)(C)C	6476	126.52	C3H8ClOP	(chloromethyl)dimethylphosphine oxide	14	6	InChI=1S/C3H8ClOP/c1-6(2,5)3-4/h3H2,1-2H3	InChIKey=VACOMSNNWGXHSF-UHFFFAOYSA-N	164.88	Pred	-51.71	Pred	N		3	8	0	0	0	1	0	0	0	0	1	1	0	0	0	-250.238	-249.398	-206.421	-162.078	-116.986	-71.496	-25.812	19.908	65.589	111.162	157.666	208.146	258.681	308.831
CSC(Cl)=C(F)	6477	126.573	C3H4ClFS	(1-chloro-2-fluorovinyl)(methyl)sulfane	10	6	InChI=1S/C3H4ClFS/c1-6-3(4)2-5/h2H,1H3	InChIKey=BQWIHWPINUYVMZ-UHFFFAOYSA-N	108.1	Pred	-77.13	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-114.256	-113.921	-96.552	-77.89	-58.564	-38.833	-18.87	2.321	28.468	54.539	80.509	106.378	132.138	157.802
C(F)SC(Cl)=C	6478	126.573	C3H4ClFS	(1-chlorovinyl)(fluoromethyl)sulfane	10	6	InChI=1S/C3H4ClFS/c1-3(4)6-2-5/h1-2H2	InChIKey=NWUGDFXHMJYZIL-UHFFFAOYSA-N	98.95	Pred	-78.14	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-83.344	-82.997	-65.16	-45.987	-26.123	-5.838	14.698	36.464	63.195	89.851	116.417	142.872	169.236	195.497
CSC(F)=C(Cl)	6479	126.573	C3H4ClFS	(2-chloro-1-fluorovinyl)(methyl)sulfane	10	6	InChI=1S/C3H4ClFS/c1-6-3(5)2-4/h2H,1H3	InChIKey=YOJRCUAHXXDAFA-UHFFFAOYSA-N	108.1	Pred	-77.13	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-121.414	-121.101	-104.79	-87.192	-68.926	-50.269	-31.376	-11.259	13.818	38.807	63.703	88.488	113.179	137.762
CSC=C(Cl)(F)	6480	126.573	C3H4ClFS	(2-chloro-2-fluorovinyl)(methyl)sulfane	10	6	InChI=1S/C3H4ClFS/c1-6-2-3(4)5/h2H,1H3	InChIKey=FDBJWWAMOFNGJD-UHFFFAOYSA-N	108.1	Pred	-77.13	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-126.32	-126.002	-109.397	-91.517	-72.976	-54.04	-34.87	-14.477	10.876	36.142	61.312	86.379	111.345	136.203
C(F)SC=C(Cl)	6481	126.573	C3H4ClFS	(2-chlorovinyl)(fluoromethyl)sulfane	10	6	InChI=1S/C3H4ClFS/c4-1-2-6-3-5/h1-2H,3H2	InChIKey=YLLISOCJDWTETE-UHFFFAOYSA-N	114.54	Pred	-68.27	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-92.707	-92.38	-75.391	-57.044	-37.988	-18.508	1.232	22.2	48.142	74.007	99.778	125.447	151.016	176.486
C(Cl)(F)SC=C	6482	126.573	C3H4ClFS	(chlorofluoromethyl)(vinyl)sulfane	10	6	InChI=1S/C3H4ClFS/c1-2-6-3(4)5/h2-3H,1H2	InChIKey=GIYCYIHDNWXQEV-UHFFFAOYSA-N	106.21	Pred	-76.54	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-93.467	-93.14	-76.206	-57.963	-39.052	-19.741	-0.189	20.592	46.327	71.982	97.541	123	148.357	173.603
C(Cl)SC(F)=C	6483	126.573	C3H4ClFS	(chloromethyl)(1-fluorovinyl)sulfane	10	6	InChI=1S/C3H4ClFS/c1-3(5)6-2-4/h1-2H2	InChIKey=OCHDUVPLPGUFSU-UHFFFAOYSA-N	126.69	Pred	-70.04	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-96.52	-96.19	-79.079	-60.637	-41.509	-21.974	-2.192	18.816	44.787	70.677	96.469	122.162	147.76	173.242
C(Cl)SC=C(F)	6484	126.573	C3H4ClFS	(chloromethyl)(2-fluorovinyl)sulfane	10	6	InChI=1S/C3H4ClFS/c4-3-6-2-1-5/h1-2H,3H2	InChIKey=LCWGTYKWXYFYDI-UHFFFAOYSA-N	141.58	Pred	-60.38	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-89.583	-89.248	-71.931	-53.241	-33.833	-13.99	6.113	27.458	53.768	80.014	106.156	132.204	158.16	184.007
SC(Cl)(F)(C=C)	6485	126.573	C3H4ClFS	1-chloro-1-fluoroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4ClFS/c1-2-3(4,5)6/h2,6H,1H2	InChIKey=TUIQIDXYBUFUAN-UHFFFAOYSA-N	98.05	Pred	-69.19	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-133.244	-132.902	-115.125	-96.111	-76.464	-56.447	-36.202	-14.752	11.653	37.967	64.18	90.284	116.281	142.173
SC(Cl)(C1)(C1F)	6486	126.573	C3H4ClFS	1-chloro-2-fluorocyclopropane-1-thiol	10	6	InChI=1S/C3H4ClFS/c4-3(6)1-2(3)5/h2,6H,1H2	InChIKey=FIPWRYJMASIXOA-UHFFFAOYSA-N	108.25	Pred	-47.74	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-75.903	-75.538	-56.756	-36.623	-15.804	5.412	26.86	49.53	77.141	104.674	132.098	159.416	186.627	213.727
SC(Cl)(C(F)=C)	6487	126.573	C3H4ClFS	1-chloro-2-fluoroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4ClFS/c1-2(5)3(4)6/h3,6H,1H2	InChIKey=UJXXXUDOOWUYTG-UHFFFAOYSA-N	113.94	Pred	-80.24	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-126.275	-125.941	-108.604	-89.986	-70.711	-51.048	-31.154	-10.04	16.026	42.007	67.884	93.66	119.324	144.884
SC(Cl)(C=CF)	6488	126.573	C3H4ClFS	1-chloro-3-fluoroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4ClFS/c4-3(6)1-2-5/h1-3,6H	InChIKey=CBRJGOMVUXAVTH-UHFFFAOYSA-N	129.15	Pred	-70.48	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-118.505	-118.17	-100.827	-82.167	-62.81	-43.04	-23.019	-1.763	24.453	50.59	76.63	102.569	128.407	154.144
ClC(F)C1CS1	6489	126.573	C3H4ClFS	2-(chlorofluoromethyl)thiirane	10	6	InChI=1S/C3H4ClFS/c4-3(5)2-1-6-2/h2-3H,1H2	InChIKey=ZRPKUPPMJGCIEI-UHFFFAOYSA-N	109.43	Pred	-44.23	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-102.15	-101.799	-83.544	-63.809	-43.301	-22.337	-1.09	21.399	48.857	76.25	103.55	130.755	157.857	184.859
FC1(CCl)CS1	6490	126.573	C3H4ClFS	2-(chloromethyl)-2-fluorothiirane	10	6	InChI=1S/C3H4ClFS/c4-1-3(5)2-6-3/h1-2H2	InChIKey=CTCZOPWYTDGMMU-UHFFFAOYSA-N	123.95	Pred	-20.54	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-99.703	-99.347	-80.964	-61.132	-40.552	-19.525	1.768	24.299	51.797	79.226	106.553	133.782	160.915	187.941
FC1C(CCl)S1	6491	126.573	C3H4ClFS	2-(chloromethyl)-3-fluorothiirane	10	6	InChI=1S/C3H4ClFS/c4-1-2-3(5)6-2/h2-3H,1H2	InChIKey=PYFLCGRJGHOLEO-UHFFFAOYSA-N	129.42	Pred	-33.01	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-80.829	-80.468	-61.795	-41.63	-20.679	0.746	22.453	45.411	73.346	101.216	128.989	156.674	184.262	211.742
SC(F)(C1)(C1Cl)	6492	126.573	C3H4ClFS	2-chloro-1-fluorocyclopropane-1-thiol	10	6	InChI=1S/C3H4ClFS/c4-2-1-3(2,5)6/h2,6H,1H2	InChIKey=GPJQOYBNAXSHPL-UHFFFAOYSA-N	121.02	Pred	-44.01	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-82.003	-81.64	-62.851	-42.71	-21.883	-0.66	20.801	43.477	71.1	98.634	126.069	153.392	180.603	207.713
SC(F)(C(Cl)=C)	6493	126.573	C3H4ClFS	2-chloro-1-fluoroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4ClFS/c1-2(4)3(5)6/h3,6H,1H2	InChIKey=TVMNXGQKFXBFNV-UHFFFAOYSA-N	98.89	Pred	-84.63	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-119.738	-119.401	-101.892	-83.102	-63.656	-43.822	-23.752	-2.47	23.767	49.919	75.969	101.909	127.749	153.474
ClC1(CF)CS1	6494	126.573	C3H4ClFS	2-chloro-2-(fluoromethyl)thiirane	10	6	InChI=1S/C3H4ClFS/c4-3(1-5)2-6-3/h1-2H2	InChIKey=YJNXBSDTHOUKTR-UHFFFAOYSA-N	98.23	Pred	-28.05	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-78.835	-78.477	-60.011	-40.091	-19.411	1.719	23.122	45.771	73.389	100.93	128.38	155.734	182.988	210.142
ClC1(F)C(C)S1	6495	126.573	C3H4ClFS	2-chloro-2-fluoro-3-methylthiirane	10	6	InChI=1S/C3H4ClFS/c1-2-3(4,5)6-2/h2H,1H3	InChIKey=SVAYVOYZPSUTJJ-UHFFFAOYSA-N	91.21	Pred	-32.22	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-98.352	-97.99	-79.244	-59.11	-38.255	-16.966	4.586	27.37	55.123	82.804	110.392	137.88	165.264	192.552
SC(C1)(C1(Cl)F)	6496	126.573	C3H4ClFS	2-chloro-2-fluorocyclopropane-1-thiol	10	6	InChI=1S/C3H4ClFS/c4-3(5)1-2(3)6/h2,6H,1H2	InChIKey=MSXIACKEZMGRSO-UHFFFAOYSA-N	108.25	Pred	-47.74	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-86.654	-86.286	-67.451	-47.266	-26.392	-5.126	16.376	39.095	66.766	94.347	121.829	149.195	176.455	203.608
ClC1(F)SCC1	6497	126.573	C3H4ClFS	2-chloro-2-fluorothietane	10	6	InChI=1S/C3H4ClFS/c4-3(5)1-2-6-3/h1-2H2	InChIKey=DYLHAPHNCAEWDV-UHFFFAOYSA-N	100.43	Pred	-29.16	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-153.098	-152.72	-133.089	-111.965	-90.065	-67.698	-45.06	-21.174	7.691	36.479	65.179	93.781	122.285	150.686
ClC1C(CF)S1	6498	126.573	C3H4ClFS	2-chloro-3-(fluoromethyl)thiirane	10	6	InChI=1S/C3H4ClFS/c4-3-2(1-5)6-3/h2-3H,1H2	InChIKey=JWNHJTKOVDZHIL-UHFFFAOYSA-N	116.79	Pred	-36.7	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-70.352	-69.998	-51.636	-31.776	-11.116	10.014	31.433	54.108	81.758	109.349	136.842	164.244	191.551	218.76
FC1C(Cl)(C)S1	6499	126.573	C3H4ClFS	2-chloro-3-fluoro-2-methylthiirane	10	6	InChI=1S/C3H4ClFS/c1-3(4)2(5)6-3/h2H,1H3	InChIKey=GFRXHLWBJHRBJP-UHFFFAOYSA-N	91.21	Pred	-32.22	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-89.673	-89.306	-70.505	-50.323	-29.419	-8.087	13.497	36.32	64.106	91.819	119.431	146.944	174.354	201.659
SC(C1Cl)(C1F)	6500	126.573	C3H4ClFS	2-chloro-3-fluorocyclopropane-1-thiol	10	6	InChI=1S/C3H4ClFS/c4-1-2(5)3(1)6/h1-3,6H	InChIKey=AFWBGXDCBNPLNG-UHFFFAOYSA-N	126.51	Pred	-56.48	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-71.111	-70.752	-52.011	-31.874	-11.029	10.234	31.741	54.477	82.16	109.764	137.269	164.661	191.953	219.134
SC(C(Cl)=CF)	6501	126.573	C3H4ClFS	2-chloro-3-fluoroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4ClFS/c4-3(1-5)2-6/h1,6H,2H2	InChIKey=ZVDALGFHPIQRDS-UHFFFAOYSA-N	122.17	Pred	-71.99	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-123.65	-123.303	-105.17	-85.719	-65.583	-45.037	-24.249	-2.23	24.749	51.645	78.443	105.14	131.732	158.222
ClC1SCC1F	6502	126.573	C3H4ClFS	2-chloro-3-fluorothietane	10	6	InChI=1S/C3H4ClFS/c4-3-2(5)1-6-3/h2-3H,1H2	InChIKey=JGPMVHWFXOAZHH-UHFFFAOYSA-N	118.93	Pred	-37.83	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-130.532	-130.16	-110.777	-89.848	-68.116	-45.902	-23.406	0.347	29.073	57.734	86.294	114.766	143.139	171.415
ClC1CC(F)S1	6503	126.573	C3H4ClFS	2-chloro-4-fluorothietane	10	6	InChI=1S/C3H4ClFS/c4-2-1-3(5)6-2/h2-3H,1H2	InChIKey=DUDBWPBYCAHDCL-UHFFFAOYSA-N	118.93	Pred	-37.83	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-131.343	-130.97	-111.553	-90.588	-68.808	-46.542	-23.988	-0.178	28.615	57.34	85.978	114.521	142.969	171.314
SC(F)(C=CCl)	6504	126.573	C3H4ClFS	3-chloro-1-fluoroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4ClFS/c4-2-1-3(5)6/h1-3,6H	InChIKey=WLJMASURGVZTMR-UHFFFAOYSA-N	114.47	Pred	-74.76	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-115.217	-114.878	-97.407	-78.61	-59.128	-39.232	-19.095	2.274	28.603	54.853	81.003	107.046	132.988	158.829
ClC1C(F)(C)S1	6505	126.573	C3H4ClFS	3-chloro-2-fluoro-2-methylthiirane	10	6	InChI=1S/C3H4ClFS/c1-3(5)2(4)6-3/h2H,1H3	InChIKey=ORBSUTYSIOODOW-UHFFFAOYSA-N	104.33	Pred	-28.39	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-98.031	-97.67	-78.981	-58.904	-38.106	-16.887	4.594	27.303	54.973	82.568	110.069	137.471	164.766	191.953
SC(C(F)=CCl)	6506	126.573	C3H4ClFS	3-chloro-2-fluoroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4ClFS/c4-1-3(5)2-6/h1,6H,2H2	InChIKey=AZCLGHGULQEUHT-UHFFFAOYSA-N	122.17	Pred	-71.99	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-130.918	-130.591	-113.583	-95.252	-76.236	-56.809	-37.143	-16.245	9.607	35.383	61.057	86.628	112.1	137.464
FC1SCC1Cl	6507	126.573	C3H4ClFS	3-chloro-2-fluorothietane	10	6	InChI=1S/C3H4ClFS/c4-2-1-6-3(2)5/h2-3H,1H2	InChIKey=DMVAUGNXNLVDQQ-UHFFFAOYSA-N	118.93	Pred	-37.83	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-133.715	-133.34	-113.82	-92.761	-70.896	-48.551	-25.93	-2.046	26.81	55.597	84.297	112.9	141.404	169.805
SC(C=C(Cl)F)	6508	126.573	C3H4ClFS	3-chloro-3-fluoroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4ClFS/c4-3(5)1-2-6/h1,6H,2H2	InChIKey=IHQBKOWHVRYOJS-UHFFFAOYSA-N	122.17	Pred	-71.99	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-133.438	-133.103	-115.567	-96.715	-77.171	-57.22	-37.019	-15.59	10.803	37.12	63.334	89.449	115.465	141.377
ClC1(F)CSC1	6509	126.573	C3H4ClFS	3-chloro-3-fluorothietane	10	6	InChI=1S/C3H4ClFS/c4-3(5)1-6-2-3/h1-2H2	InChIKey=LMXQTSHAOOAPMR-UHFFFAOYSA-N	100.43	Pred	-29.16	Pred	N		3	4	0	0	0	1	1	0	0	0	0	0	1	0	0	-161.102	-160.719	-140.885	-119.559	-97.47	-74.925	-52.114	-28.063	0.957	29.899	58.744	87.49	116.132	144.674
F[Si]1(O)CC1Cl	6510	126.586	C2H4ClFOSi	2-chloro-1-fluorosiliran-1-ol	10	6	InChI=1S/C2H4ClFOSi/c3-2-1-6(2,4)5/h2,5H,1H2	InChIKey=DPBLFUWWOYBGDT-UHFFFAOYSA-N	109.63	Pred	-4.43	Pred	N		2	4	0	0	0	1	1	0	0	0	1	0	0	0	1	-659.392	-658.88	-632.879	-606.389	-579.668	-552.87	-526.058	-499.3	-472.615	-446.02	-419.528	-393.142	-366.848	-340.657
F[Si](C)(CCl)C	6511	126.63	C3H8ClFSi	(chloromethyl)fluorodimethylsilane	14	6	InChI=1S/C3H8ClFSi/c1-6(2,5)3-4/h3H2,1-2H3	InChIKey=YVAKMDBUZRKCCY-UHFFFAOYSA-N	65.32	Pred	-93.37	Pred	N		3	8	0	0	0	1	1	0	0	0	0	0	0	0	1	-501.334	-500.613	-463.692	-425.716	-387.157	-348.306	-309.348	-270.381	-231.498	-192.735	-154.126	-115.685	-77.41	-39.319
BrCP	6514	126.921	CH4BrP	(bromomethyl)phosphane	7	3	InChI=1S/CH4BrP/c2-1-3/h1,3H2	InChIKey=BVIHMMVWIIKCHZ-UHFFFAOYSA-N	90.69	Pred	-70.83	Pred	N		1	4	0	0	1	0	0	0	0	0	0	1	0	0	0	13.631	13.795	25.937	40.469	55.543	70.938	86.525	102.226	117.974	133.736	150.57	171.505	192.64	213.531
ClC(C1F)=C1Cl	6515	126.939	C3HCl2F	1,2-dichloro-3-fluorocycloprop-1-ene	7	6	InChI=1S/C3HCl2F/c4-1-2(5)3(1)6/h3H	InChIKey=ASZLYDVWZKVPOC-UHFFFAOYSA-N	77.19	Pred	-57	Pred	N		3	1	0	0	0	2	1	0	0	0	0	0	0	0	0	80.106	80.258	88.019	95.84	103.699	111.584	119.47	127.357	135.232	143.106	150.954	158.787	166.612	174.422
ClC(C1Cl)=C1F	6516	126.939	C3HCl2F	1,3-dichloro-2-fluorocycloprop-1-ene	7	6	InChI=1S/C3HCl2F/c4-1-2(5)3(1)6/h1H	InChIKey=STTMGGXQDXUPLK-UHFFFAOYSA-N	92.75	Pred	-52.46	Pred	N		3	1	0	0	0	2	1	0	0	0	0	0	0	0	0	93.027	93.176	100.876	108.605	116.346	124.094	131.843	139.578	147.307	155.024	162.721	170.409	178.073	185.727
ClC1=CC1(F)Cl	6517	126.939	C3HCl2F	1,3-dichloro-3-fluorocycloprop-1-ene	7	6	InChI=1S/C3HCl2F/c4-2-1-3(2,5)6/h1H	InChIKey=CYUFOUFYJAWKPS-UHFFFAOYSA-N	68.36	Pred	-53.89	Pred	N		3	1	0	0	0	2	1	0	0	0	0	0	0	0	0	55.298	55.46	63.563	71.69	79.816	87.933	96.037	104.13	112.198	120.249	128.281	136.292	144.283	152.256
C(Cl)(F)(C#CCl)	6518	126.939	C3HCl2F	1,3-dichloro-3-fluoroprop-1-yne	7	6	InChI=1S/C3HCl2F/c4-2-1-3(5)6/h3H	InChIKey=HLJBMOWPMHETGR-UHFFFAOYSA-N	92.55	Pred	-28.84	Pred	N		3	1	0	0	0	2	1	0	0	0	0	0	0	0	0	14.491	14.637	21.863	29.108	36.361	43.632	50.908	58.181	65.458	72.728	79.988	87.239	94.48	101.706
FC1=CC1(Cl)Cl	6519	126.939	C3HCl2F	3,3-dichloro-1-fluorocycloprop-1-ene	7	6	InChI=1S/C3HCl2F/c4-3(5)1-2(3)6/h1H	InChIKey=UIFFHJNDKZNDRI-UHFFFAOYSA-N	70.59	Pred	-53.24	Pred	N		3	1	0	0	0	2	1	0	0	0	0	0	0	0	0	83.056	83.218	91.404	99.581	107.737	115.878	123.998	132.094	140.173	148.233	156.264	164.281	172.276	180.252
C(Cl)(Cl)(C#CF)	6520	126.939	C3HCl2F	3,3-dichloro-1-fluoroprop-1-yne	7	6	InChI=1S/C3HCl2F/c4-3(5)1-2-6/h3H	InChIKey=GTXDEFSFVGMZLU-UHFFFAOYSA-N	107.76	Pred	-24.4	Pred	N		3	1	0	0	0	2	1	0	0	0	0	0	0	0	0	39.248	39.388	46.479	53.534	60.572	67.603	74.629	81.645	88.657	95.665	102.66	109.64	116.609	123.57
C(Cl)(Cl)(F)(C#C)	6521	126.939	C3HCl2F	3,3-dichloro-3-fluoroprop-1-yne	7	6	InChI=1S/C3HCl2F/c1-2-3(4,5)6/h1H	InChIKey=GXDZMYQOCHFITJ-UHFFFAOYSA-N	62.1	Pred	-58.59	Pred	N		3	1	0	0	0	2	1	0	0	0	0	0	0	0	0	-19.017	-18.86	-11.05	-3.314	4.361	11.996	19.601	27.183	34.745	42.291	49.811	57.309	64.799	72.265
C(C(Br)F)	6522	126.956	C2H4BrF	1-bromo-1-fluoroethane	8	4	InChI=1S/C2H4BrF/c1-2(3)4/h2H,1H3	InChIKey=ZVHZPFSWZWSDEN-UHFFFAOYSA-N	39.14	Pred	-103.14	Pred	N		2	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-213.191	-212.897	-194.546	-173.966	-152.921	-131.595	-110.116	-88.56	-66.979	-45.41	-23.881	-2.404	19.023	40.379
C(Br)(CF)	6523	126.956	C2H4BrF	1-bromo-2-fluoroethane	8	4	InChI=1S/C2H4BrF/c3-1-2-4/h1-2H2	InChIKey=JTLAIKFGRHDNQM-UHFFFAOYSA-N	71.5	Exp	-91.07	Pred	N		2	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-187.723	-187.427	-168.926	-148.095	-126.74	-105.066	-83.214	-61.264	-39.274	-17.289	4.661	26.572	48.423	70.216
ClC(OC=C)Cl	6524	126.964	C3H4Cl2O	(dichloromethoxy)ethene	10	6	InChI=1S/C3H4Cl2O/c1-2-6-3(4)5/h2-3H,1H2	InChIKey=SVHUUUFXVSNROW-UHFFFAOYSA-N	111.12	Pred	-66.53	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-84.041	-83.532	-57.596	-31.123	-4.365	22.526	49.46	76.367	103.221	129.996	156.667	183.239	209.702	236.055
COC=C(Cl)Cl	6525	126.964	C3H4Cl2O	1,1-dichloro-2-methoxyethene	10	6	InChI=1S/C3H4Cl2O/c1-6-2-3(4)5/h2H,1H3	InChIKey=NEVFFIFQMFBOEA-UHFFFAOYSA-N	97.92	Pred	-71.52	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-84.643	-84.17	-60.13	-35.55	-10.671	14.365	39.455	64.537	89.572	114.529	139.397	164.163	188.832	213.388
OC(Cl)(C=C)Cl	6526	126.964	C3H4Cl2O	1,1-dichloroprop-2-en-1-ol	10	6	InChI=1S/C3H4Cl2O/c1-2-3(4,5)6/h2,6H,1H2	InChIKey=JQNOSUBQAPFJCK-UHFFFAOYSA-N	121.21	Pred	-35.58	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-145.902	-145.387	-119.468	-93.141	-66.611	-39.991	-13.361	13.232	39.756	66.182	92.51	118.73	144.836	170.83
CC(C(Cl)Cl)=O	6527	126.964	C3H4Cl2O	1,1-dichloropropan-2-one	10	6	InChI=1S/C3H4Cl2O/c1-2(6)3(4)5/h3H,1H3	InChIKey=CSVFWMMPUJDVKH-UHFFFAOYSA-N	120	Exp	-45.11	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-193.329	-192.827	-167.497	-141.627	-115.468	-89.169	-62.825	-36.494	-10.22	15.971	42.064	68.062	93.942	119.715
COC(Cl)=CCl	6528	126.964	C3H4Cl2O	1,2-dichloro-1-methoxyethene	10	6	InChI=1S/C3H4Cl2O/c1-6-3(5)2-4/h2H,1H3	InChIKey=RFPWKACYPUAOIP-UHFFFAOYSA-N	97.92	Pred	-71.52	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-93.153	-92.66	-67.654	-42.113	-16.287	9.68	35.695	61.701	87.654	113.521	139.302	164.969	190.538	215.996
OC1(CC1Cl)Cl	6529	126.964	C3H4Cl2O	1,2-dichlorocyclopropan-1-ol	10	6	InChI=1S/C3H4Cl2O/c4-2-1-3(2,5)6/h2,6H,1H2	InChIKey=NFNUFQWTBPSUQS-UHFFFAOYSA-N	143.32	Pred	-10.65	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-91.446	-90.919	-64.212	-36.971	-9.468	18.15	45.791	73.4	100.941	128.389	155.734	182.966	210.093	237.1
OC(C(Cl)=C)Cl	6530	126.964	C3H4Cl2O	1,2-dichloroprop-2-en-1-ol	10	6	InChI=1S/C3H4Cl2O/c1-2(4)3(5)6/h3,6H,1H2	InChIKey=NCNNWAQYNIRWRR-UHFFFAOYSA-N	144.99	Pred	-44.33	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-139.852	-139.347	-113.916	-88.032	-61.915	-35.691	-9.456	16.754	42.896	68.949	94.898	120.739	146.472	172.093
OC(C=CCl)Cl	6531	126.964	C3H4Cl2O	1,3-dichloroprop-2-en-1-ol	10	6	InChI=1S/C3H4Cl2O/c4-2-1-3(5)6/h1-3,6H	InChIKey=CRJAQIICJDLUPH-UHFFFAOYSA-N	159.4	Pred	-34.8	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-156.154	-155.65	-130.077	-103.988	-77.627	-51.129	-24.592	1.926	28.382	54.766	81.049	107.225	133.299	159.269
C(Cl)C(=O)C(Cl)	6532	126.964	C3H4Cl2O	1,3-dichloropropan-2-one	10	6	InChI=1S/C3H4Cl2O/c4-1-3(6)2-5/h1-2H2	InChIKey=SUNMBRGCANLOEG-UHFFFAOYSA-N	173.4	Exp	45	Exp	Y	(Kladi et al. 2004)	3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-179.835	-179.342	-154.122	-128.283	-102.106	-75.762	-49.353	-22.948	3.409	29.692	55.88	81.963	107.946	133.824
ClCOC(Cl)=C	6533	126.964	C3H4Cl2O	1-chloro-1-(chloromethoxy)ethene	10	6	InChI=1S/C3H4Cl2O/c1-3(5)6-2-4/h1-2H2	InChIKey=HMQQTNMCEMOIKD-UHFFFAOYSA-N	116.82	Pred	-64.34	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-87.294	-86.79	-61.167	-34.994	-8.525	18.081	44.734	71.368	97.947	124.444	150.843	177.139	203.332	229.412
ClCOC=CCl	6534	126.964	C3H4Cl2O	1-chloro-2-(chloromethoxy)ethene	10	6	InChI=1S/C3H4Cl2O/c4-1-2-6-3-5/h1-2H,3H2	InChIKey=DDQIITWAWBNWLF-UHFFFAOYSA-N	131.96	Pred	-54.61	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-94.405	-93.901	-68.22	-41.946	-15.349	11.416	38.229	65.044	91.808	118.496	145.084	171.579	197.967	224.246
ClC(Cl)C1CO1	6535	126.964	C3H4Cl2O	2-(dichloromethyl)oxirane	10	6	InChI=1S/C3H4Cl2O/c4-3(5)2-1-6-2/h2-3H,1H2	InChIKey=DIYZRTRTCGAIKG-UHFFFAOYSA-N	122.25	Pred	-51.26	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-51.528	-51.02	-25.115	1.472	28.418	55.547	82.747	109.942	137.091	164.161	191.144	218.023	244.796	271.463
ClC1(Cl)C(C)O1	6536	126.964	C3H4Cl2O	2,2-dichloro-3-methyloxirane	10	6	InChI=1S/C3H4Cl2O/c1-2-3(4,5)6-2/h2H,1H3	InChIKey=ZOXUSFWZMWJWOJ-UHFFFAOYSA-N	91.29	Pred	-42.97	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-55.814	-55.292	-28.656	-1.446	26.065	53.723	81.423	109.108	136.735	164.278	191.723	219.068	246.297	273.418
OC1CC1(Cl)Cl	6537	126.964	C3H4Cl2O	2,2-dichlorocyclopropan-1-ol	10	6	InChI=1S/C3H4Cl2O/c4-3(5)1-2(3)6/h2,6H,1H2	InChIKey=MYGKOTXRVZHQSU-UHFFFAOYSA-N	141.59	Pred	-11.16	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-82.195	-81.664	-54.535	-26.875	1.051	29.098	57.172	85.213	113.183	141.066	168.848	196.515	224.077	251.525
ClC1(Cl)OCC1	6538	126.964	C3H4Cl2O	2,2-dichlorooxetane	10	6	InChI=1S/C3H4Cl2O/c4-3(5)1-2-6-3/h1-2H2	InChIKey=HUTMZCIJZUXLKA-UHFFFAOYSA-N	100.51	Pred	-39.92	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-99.4	-98.851	-70.832	-42.12	-13.034	16.224	45.547	74.864	104.129	133.323	162.413	191.404	220.293	249.064
O=CC(Cl)(C)Cl	6539	126.964	C3H4Cl2O	2,2-dichloropropanal	10	6	InChI=1S/C3H4Cl2O/c1-3(4,5)2-6/h2H,1H3	InChIKey=RZMJADJBFVRIFD-UHFFFAOYSA-N	113.15	Pred	-46.46	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-177.722	-177.211	-151.293	-124.899	-98.254	-71.493	-44.708	-17.946	8.755	35.367	61.872	88.273	114.57	140.748
ClC1C(Cl)(C)O1	6540	126.964	C3H4Cl2O	2,3-dichloro-2-methyloxirane	10	6	InChI=1S/C3H4Cl2O/c1-3(5)2(4)6-3/h2H,1H3	InChIKey=YHENEZFTWPINKV-UHFFFAOYSA-N	104.41	Pred	-39.14	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-73.246	-72.722	-45.994	-18.698	8.886	36.615	64.379	92.121	119.806	147.398	174.893	202.278	229.554	256.721
OC(C1Cl)(C1Cl)	6541	126.964	C3H4Cl2O	2,3-dichlorocyclopropan-1-ol	10	6	InChI=1S/C3H4Cl2O/c4-1-2(5)3(1)6/h1-3,6H	InChIKey=MGEBKGSKVPZBEZ-UHFFFAOYSA-N	170.51	Pred	-16.79	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-72.593	-72.072	-45.494	-18.354	9.074	36.631	64.222	91.791	119.293	146.709	174.022	201.225	228.32	255.301
ClC1OCC1Cl	6542	126.964	C3H4Cl2O	2,3-dichlorooxetane	10	6	InChI=1S/C3H4Cl2O/c4-2-1-6-3(2)5/h2-3H,1H2	InChIKey=PPZADHRULXLDNL-UHFFFAOYSA-N	131.56	Pred	-44.92	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-94.271	-93.73	-66.142	-37.807	-9.086	19.833	48.819	77.81	106.752	135.619	164.392	193.063	221.621	250.081
OCC(Cl)=CCl	6543	126.964	C3H4Cl2O	2,3-dichloroprop-2-en-1-ol	10	6	InChI=1S/C3H4Cl2O/c4-1-3(5)2-6/h1,6H,2H2	InChIKey=RCVUBNYOVBXVBD-UHFFFAOYSA-N	159.84	Pred	-34.15	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-129.176	-128.681	-103.527	-77.863	-51.921	-25.843	0.28	26.387	52.432	78.408	104.279	130.051	155.721	181.282
O=CC(CCl)Cl	6544	126.964	C3H4Cl2O	2,3-dichloropropanal	10	6	InChI=1S/C3H4Cl2O/c4-1-3(5)2-6/h2-3H,1H2	InChIKey=IZRKUJREXIKAQM-UHFFFAOYSA-N	159.06	Pred	-41.77	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-170.935	-170.439	-145.224	-119.391	-93.225	-66.882	-40.481	-14.077	12.271	38.55	64.732	90.815	116.795	142.661
ClC1CC(Cl)O1	6545	126.964	C3H4Cl2O	2,4-dichlorooxetane	10	6	InChI=1S/C3H4Cl2O/c4-2-1-3(5)6-2/h2-3H,1H2	InChIKey=GUAWSPHEXKLGFO-UHFFFAOYSA-N	131.56	Pred	-44.92	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-105.762	-105.21	-77.083	-48.219	-18.968	10.472	39.979	69.486	98.944	128.323	157.606	186.787	215.862	244.826
ClC1(CCl)CO1	6546	126.964	C3H4Cl2O	2-chloro-2-(chloromethyl)oxirane	10	6	InChI=1S/C3H4Cl2O/c4-1-3(5)2-6-3/h1-2H2	InChIKey=ZSBIECRLTCKCHE-UHFFFAOYSA-N	124.03	Pred	-31.29	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-63.073	-62.563	-36.455	-9.704	17.39	44.652	71.969	99.277	126.531	153.706	180.787	207.761	234.628	261.384
ClC1C(CCl)O1	6547	126.964	C3H4Cl2O	2-chloro-3-(chloromethyl)oxirane	10	6	InChI=1S/C3H4Cl2O/c4-1-2-3(5)6-2/h2-3H,1H2	InChIKey=RLGCGUQZAWGNEO-UHFFFAOYSA-N	141.82	Pred	-40.17	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-56.832	-56.309	-29.728	-2.462	25.17	52.985	80.866	108.744	136.57	164.329	191.98	219.539	246.99	274.34
ClC1(Cl)COC1	6548	126.964	C3H4Cl2O	3,3-dichlorooxetane	10	6	InChI=1S/C3H4Cl2O/c4-3(5)1-6-2-3/h1-2H2	InChIKey=RGEJADNSBKIVTC-UHFFFAOYSA-N	100.51	Pred	-39.92	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-79.755	-79.199	-50.925	-21.945	7.412	36.951	66.556	96.16	125.709	155.183	184.562	213.838	243.008	272.067
OCC=C(Cl)Cl	6549	126.964	C3H4Cl2O	3,3-dichloroprop-2-en-1-ol	10	6	InChI=1S/C3H4Cl2O/c4-3(5)1-2-6/h1,6H,2H2	InChIKey=KJEGVVJINLACNZ-UHFFFAOYSA-N	159.84	Pred	-34.15	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-122.655	-122.158	-97.072	-71.476	-45.602	-19.6	6.446	32.48	58.461	84.357	110.164	135.867	161.469	186.958
O=CCC(Cl)Cl	6550	126.964	C3H4Cl2O	3,3-dichloropropanal	10	6	InChI=1S/C3H4Cl2O/c4-3(5)1-2-6/h2-3H,1H2	InChIKey=QEXYJPRMEUXAQG-UHFFFAOYSA-N	147.09	Pred	-45.26	Pred	N		3	4	0	0	0	2	0	0	0	0	1	0	0	0	0	-166.854	-166.349	-140.704	-114.443	-87.842	-61.065	-34.225	-7.383	19.417	46.138	72.765	99.3	125.725	152.045
ClC(S1)=C1Cl	6551	126.982	C2Cl2S	2,3-dichlorothiirene	5	5	InChI=1S/C2Cl2S/c3-1-2(4)5-1	InChIKey=LNZILPRSVNBJGO-UHFFFAOYSA-N	123.95	Pred	-8.44	Pred	N		2	0	0	0	0	2	0	0	0	0	0	0	1	0	0	237.762	237.662	232.841	228.641	224.733	221.023	217.466	215.124	217.769	220.408	223.031	225.659	228.278	230.908
SCBr	6552	126.999	CH3BrS	bromomethanethiol	6	3	InChI=1S/CH3BrS/c2-1-3/h3H,1H2	InChIKey=GVEBHIUSIXVIKO-UHFFFAOYSA-N	113.04	Pred	-61.76	Pred	N		1	3	0	0	1	0	0	0	0	0	0	0	1	0	0	6.412	6.443	11.576	19.472	28.048	37.039	46.308	56.84	72.377	87.881	103.342	118.748	134.103	149.405
CC(C(Cl)Cl)C	6554	127.008	C4H8Cl2	1,1-dichloro-2-methylpropane	14	6	InChI=1S/C4H8Cl2/c1-3(2)4(5)6/h3-4H,1-2H3	InChIKey=JVHKSSIDGAUKGK-UHFFFAOYSA-N	105.5	Exp	-82.58	Pred	N		4	8	0	0	0	2	0	0	0	0	0	0	0	0	0	-46.55	-45.731	-4.062	38.908	82.637	126.795	171.16	215.589	259.992	304.301	348.474	392.499	436.355	480.035
CCCC(Cl)Cl	6555	127.008	C4H8Cl2	1,1-dichlorobutane	14	6	InChI=1S/C4H8Cl2/c1-2-3-4(5)6/h4H,2-3H2,1H3	InChIKey=SEQRDAAUNCRFIT-UHFFFAOYSA-N	113.8	Exp	-70.88	Pred	N		4	8	0	0	0	2	0	0	0	0	0	0	0	0	0	-57.408	-56.645	-17.407	23.206	64.63	106.515	148.625	190.823	232.998	275.098	317.065	358.888	400.547	442.03
ClC(C)(CCl)C	6556	127.008	C4H8Cl2	1,2-dichloro-2-methylpropane	14	6	InChI=1S/C4H8Cl2/c1-4(2,6)3-5/h3H2,1-2H3	InChIKey=OQPNDCHKFIHPBY-UHFFFAOYSA-N	106.5	Exp	-64.91	Pred	N		4	8	0	0	0	2	0	0	0	0	0	0	0	0	0	-38.834	-37.977	5.63	50.477	96.042	142.006	188.153	234.349	280.506	326.569	372.484	418.247	463.834	509.241
CCC(CCl)Cl	6557	127.008	C4H8Cl2	1,2-dichlorobutane	14	6	InChI=1S/C4H8Cl2/c1-2-4(6)3-5/h4H,2-3H2,1H3	InChIKey=PQBOTZNYFQWRHU-UHFFFAOYSA-N	124.1	Exp	-67.17	Pred	N		4	8	0	0	0	2	0	0	0	0	0	0	0	0	0	-58.385	-57.589	-16.811	25.361	68.347	111.8	155.479	199.244	242.984	286.643	330.175	373.557	416.778	459.828
CC(CCl)CCl	6558	127.008	C4H8Cl2	1,3-dichloro-2-methylpropane	14	6	InChI=1S/C4H8Cl2/c1-4(2-5)3-6/h4H,2-3H2,1H3	InChIKey=VENSUTAUIFXSRD-UHFFFAOYSA-N	136.4	Exp	-63.53	Pred	N		4	8	0	0	0	2	0	0	0	0	0	0	0	0	0	-44.11	-43.314	-2.532	39.64	82.625	126.069	169.735	213.481	257.209	300.847	344.356	387.717	430.911	473.936
CC(CCCl)Cl	6559	127.008	C4H8Cl2	1,3-dichlorobutane	14	6	InChI=1S/C4H8Cl2/c1-4(6)2-3-5/h4H,2-3H2,1H3	InChIKey=QBGVARBIQGHVKR-UHFFFAOYSA-N	134	Exp	-67.17	Pred	N		4	8	0	0	0	2	0	0	0	0	0	0	0	0	0	-60.285	-59.492	-18.723	23.425	66.382	109.803	153.447	197.173	240.875	284.494	327.986	371.332	414.511	457.518
C(Cl)(CCCCl)	6560	127.008	C4H8Cl2	1,4-dichlorobutane	14	6	InChI=1S/C4H8Cl2/c5-3-1-2-4-6/h1-4H2	InChIKey=KJDRSWPQXHESDQ-UHFFFAOYSA-N	161	Exp	-37.3	Exp	N		4	8	0	0	0	2	0	0	0	0	0	0	0	0	0	-68.706	-67.954	-29.161	11.089	52.194	93.794	135.64	177.58	219.514	261.374	303.108	344.695	386.131	427.388
CCC(Cl)(C)Cl	6561	127.008	C4H8Cl2	2,2-dichlorobutane	14	6	InChI=1S/C4H8Cl2/c1-3-4(2,5)6/h3H2,1-2H3	InChIKey=BSRTYNDWQXVCKR-UHFFFAOYSA-N	104	Exp	-74	Exp	N		4	8	0	0	0	2	0	0	0	0	0	0	0	0	0	-38.834	-37.982	5.63	50.486	96.067	142.057	188.239	234.481	280.685	326.792	372.76	418.581	464.228	509.694
CC(C(C)Cl)Cl	6562	127.008	C4H8Cl2	2,3-dichlorobutane	14	6	InChI=1S/C4H8Cl2/c1-3(5)4(2)6/h3-4H,1-2H3	InChIKey=RMISVOPUIFJTEO-UHFFFAOYSA-N	118	Exp	-80	Exp	N		4	8	0	0	0	2	0	0	0	0	0	0	0	0	0	-46.55	-45.733	-4.07	38.889	82.605	126.744	171.085	215.495	259.875	304.159	348.308	392.305	436.128	479.787
O=S(=O)(SN)C	6563	127.176	CH5NO2S2	2-amino-1-methyl-1lambda6-disulfane-1,1-dione	11	6	InChI=1S/CH5NO2S2/c1-6(3,4)5-2/h2H2,1H3	InChIKey=ZRZCGXZDNDOLMK-UHFFFAOYSA-N	236.03	Pred	47.95	Pred	N		1	5	0	0	0	0	0	0	0	1	2	0	2	0	0	-132.593	-131.9	-96.33	-58.546	-19.73	19.646	59.328	101.321	153.137	204.714	256.047	307.136	357.992	408.611
NC(Br)(F)	6565	127.944	CH3BrFN	bromofluoromethanamine	7	4	InChI=1S/CH3BrFN/c2-1(3)4/h1H,4H2	InChIKey=SFFZEZIVDWAUFB-UHFFFAOYSA-N	81.21	Pred	-54.86	Pred	N		1	3	0	0	1	0	1	0	0	1	0	0	0	0	0	-162.127	-161.77	-140.396	-116.977	-93.24	-69.337	-45.361	-21.377	2.588	26.499	50.343	74.113	97.801	121.412
ClC(C(N)=O)Cl	6566	127.952	C2H3Cl2NO	2,2-dichloroacetamide	9	6	InChI=1S/C2H3Cl2NO/c3-1(4)2(5)6/h1H,(H2,5,6)	InChIKey=WCGGWVOVFQNRRS-UHFFFAOYSA-N	234	Exp	99.4	Exp	Y	(Ohta and Takagi 1977)	2	3	0	0	0	2	0	0	0	1	1	0	0	0	0	-173.513	-172.95	-144.601	-115.844	-86.911	-57.924	-28.959	-0.068	28.729	57.414	85.979	114.42	142.736	170.926
ClC1(Cl)N(O)C1	6567	127.952	C2H3Cl2NO	2,2-dichloroaziridin-1-ol	9	6	InChI=1S/C2H3Cl2NO/c3-2(4)1-5(2)6/h6H,1H2	InChIKey=XZOVLVXZILXYPL-UHFFFAOYSA-N	233.16	Pred	42.92	Pred	N		2	3	0	0	0	2	0	0	0	1	1	0	0	0	0	102.066	102.645	132.009	161.75	191.639	221.547	251.399	281.163	310.809	340.321	369.702	398.948	428.065	457.042
ClC1(Cl)NOC1	6568	127.952	C2H3Cl2NO	3,3-dichloro-1,2-oxazetidine	9	6	InChI=1S/C2H3Cl2NO/c3-2(4)1-6-5-2/h5H,1H2	InChIKey=DXUIZKTUDFUMEH-UHFFFAOYSA-N	138.05	Pred	17.92	Pred	N		2	3	0	0	0	2	0	0	0	1	1	0	0	0	0	87.201	87.798	118.133	149.029	180.17	211.399	242.617	273.761	304.812	335.747	366.553	397.232	427.784	458.204
ClC1NOC1Cl	6569	127.952	C2H3Cl2NO	3,4-dichloro-1,2-oxazetidine	9	6	InChI=1S/C2H3Cl2NO/c3-1-2(4)6-5-1/h1-2,5H	InChIKey=GJUQOIWYJHINCD-UHFFFAOYSA-N	167.16	Pred	12.35	Pred	N		2	3	0	0	0	2	0	0	0	1	1	0	0	0	0	78.789	79.381	109.554	140.334	171.391	202.554	233.715	264.818	295.823	326.715	357.485	388.128	418.643	449.027
ClC1(Cl)CNO1	6570	127.952	C2H3Cl2NO	4,4-dichloro-1,2-oxazetidine	9	6	InChI=1S/C2H3Cl2NO/c3-2(4)1-5-6-2/h5H,1H2	InChIKey=WNHBEXPAGWNXTH-UHFFFAOYSA-N	138.05	Pred	17.92	Pred	N		2	3	0	0	0	2	0	0	0	1	1	0	0	0	0	82.878	83.475	113.856	144.809	176.033	207.357	238.673	269.934	301.104	332.159	363.09	393.895	424.576	455.127
NOC(Cl)=CCl	6571	127.952	C2H3Cl2NO	O-(1,2-dichlorovinyl)hydroxylamine	9	6	InChI=1S/C2H3Cl2NO/c3-1-2(4)6-5/h1H,5H2	InChIKey=ONOBACFUICDARO-UHFFFAOYSA-N	136.5	Pred	-24.27	Pred	N		2	3	0	0	0	2	0	0	0	1	1	0	0	0	0	52.844	53.389	80.844	108.683	136.696	164.766	192.815	220.794	248.682	276.456	304.107	331.633	359.04	386.322
NOC=C(Cl)Cl	6572	127.952	C2H3Cl2NO	O-(2,2-dichlorovinyl)hydroxylamine	9	6	InChI=1S/C2H3Cl2NO/c3-2(4)1-6-5/h1H,5H2	InChIKey=SAXRQTMEZZNGMT-UHFFFAOYSA-N	136.5	Pred	-24.27	Pred	N		2	3	0	0	0	2	0	0	0	1	1	0	0	0	0	56.585	57.147	85.559	114.379	143.386	172.467	201.533	230.544	259.468	288.28	316.975	345.55	374.003	402.339
CN(C(Cl)Cl)C	6575	127.996	C3H7Cl2N	1,1-dichloro-N,N-dimethylmethanamine	13	6	InChI=1S/C3H7Cl2N/c1-6(2)3(4)5/h3H,1-2H3	InChIKey=KAQZLBUKJWXEJC-UHFFFAOYSA-N	111.3	Pred	-60.48	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	51.476	52.333	96.13	141.09	186.701	232.64	278.705	324.772	370.764	416.62	462.31	507.815	553.137	598.256
CNC(Cl)(C)Cl	6576	127.996	C3H7Cl2N	1,1-dichloro-N-methylethan-1-amine	13	6	InChI=1S/C3H7Cl2N/c1-3(4,5)6-2/h6H,1-2H3	InChIKey=GNONIZBXSIEZHT-UHFFFAOYSA-N	97.29	Pred	-45.76	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	-12.337	-11.463	32.905	78.345	124.379	170.719	217.166	263.607	309.964	356.189	402.24	448.107	493.787	539.271
NC(Cl)(CC)Cl	6577	127.996	C3H7Cl2N	1,1-dichloropropan-1-amine	13	6	InChI=1S/C3H7Cl2N/c1-2-3(4,5)6/h2,6H2,1H3	InChIKey=PFBXDEHEOJUWDI-UHFFFAOYSA-N	115.88	Pred	-25.03	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	-11.337	-10.474	33.376	78.234	123.64	169.32	215.095	260.851	306.519	352.042	397.393	442.569	487.546	532.33
NC(C(Cl)Cl)C	6578	127.996	C3H7Cl2N	1,1-dichloropropan-2-amine	13	6	InChI=1S/C3H7Cl2N/c1-2(6)3(4)5/h2-3H,6H2,1H3	InChIKey=DXICPRLUGDKOCJ-UHFFFAOYSA-N	136.19	Pred	-35.32	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	-0.09	0.746	43.338	87.07	131.425	176.109	220.923	265.735	310.472	355.078	399.526	443.794	487.876	531.761
CNC(CCl)Cl	6579	127.996	C3H7Cl2N	1,2-dichloro-N-methylethan-1-amine	13	6	InChI=1S/C3H7Cl2N/c1-6-3(5)2-4/h3,6H,2H2,1H3	InChIKey=OASCXSSTGHFCCG-UHFFFAOYSA-N	144.42	Pred	-40.71	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	0.822	1.678	45.225	89.977	135.413	181.209	227.15	273.11	318.997	364.768	410.369	455.801	501.053	546.109
NC(C(C)Cl)Cl	6580	127.996	C3H7Cl2N	1,2-dichloropropan-1-amine	13	6	InChI=1S/C3H7Cl2N/c1-2(4)3(5)6/h2-3H,6H2,1H3	InChIKey=XVTQITHYMMTPSW-UHFFFAOYSA-N	136.19	Pred	-35.32	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	-32.035	-31.164	13.125	58.516	104.517	150.822	197.253	243.679	290.028	336.246	382.3	428.166	473.855	519.353
NC(C)(CCl)Cl	6581	127.996	C3H7Cl2N	1,2-dichloropropan-2-amine	13	6	InChI=1S/C3H7Cl2N/c1-3(5,6)2-4/h2,6H2,1H3	InChIKey=UZBIMVIUGUWMEL-UHFFFAOYSA-N	140.88	Pred	-17.74	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	-38.203	-37.343	6.353	51.09	96.399	141.99	187.679	233.355	278.937	324.386	369.659	414.751	459.656	504.361
NC(Cl)(CCCl)	6582	127.996	C3H7Cl2N	1,3-dichloropropan-1-amine	13	6	InChI=1S/C3H7Cl2N/c4-2-1-3(5)6/h3H,1-2,6H2	InChIKey=RGGVYSHVWLOUEE-UHFFFAOYSA-N	161.58	Pred	-20.4	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	-22.14	-21.282	22.338	67.158	112.649	158.49	204.475	250.48	296.417	342.233	387.892	433.371	478.675	523.785
NC(CCl)(CCl)	6583	127.996	C3H7Cl2N	1,3-dichloropropan-2-amine	13	6	InChI=1S/C3H7Cl2N/c4-1-3(6)2-5/h3H,1-2,6H2	InChIKey=WEAYBWLPGOFBED-UHFFFAOYSA-N	173.23	Pred	-17	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	5.865	6.736	51.125	96.738	143.033	189.689	236.49	283.31	330.064	376.697	423.173	469.468	515.586	561.514
ClCNC(C)Cl	6584	127.996	C3H7Cl2N	1-chloro-N-(chloromethyl)ethan-1-amine	13	6	InChI=1S/C3H7Cl2N/c1-3(5)6-2-4/h3,6H,2H2,1H3	InChIKey=ZQXAZKUTKNWABI-UHFFFAOYSA-N	144.42	Pred	-40.71	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	-24.003	-23.161	19.611	63.6	108.267	153.287	198.448	243.628	288.734	333.723	378.544	423.196	467.657	511.925
CN(CCl)CCl	6585	127.996	C3H7Cl2N	1-chloro-N-(chloromethyl)-N-methylmethanamine	13	6	InChI=1S/C3H7Cl2N/c1-6(2-4)3-5/h2-3H2,1H3	InChIKey=YUSXGLYXEBLNTO-UHFFFAOYSA-N	149.99	Pred	-41.68	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	-1.306	-0.494	40.983	83.677	127.062	170.801	214.685	258.58	302.397	346.099	389.629	432.983	476.147	519.12
CNCC(Cl)Cl	6586	127.996	C3H7Cl2N	2,2-dichloro-N-methylethan-1-amine	13	6	InChI=1S/C3H7Cl2N/c1-6-2-3(4)5/h3,6H,2H2,1H3	InChIKey=GXMBXAFPYICUDZ-UHFFFAOYSA-N	132.12	Pred	-44.3	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	35.1	35.955	79.601	124.488	170.079	216.04	262.167	308.315	354.401	400.372	446.184	491.827	537.283	582.55
NCC(Cl)(C)Cl	6587	127.996	C3H7Cl2N	2,2-dichloropropan-1-amine	13	6	InChI=1S/C3H7Cl2N/c1-3(4,5)2-6/h2,6H2,1H3	InChIKey=RQVKFAQGPMKXII-UHFFFAOYSA-N	115.88	Pred	-25.03	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	-6.13	-5.256	39.296	84.93	131.167	177.721	224.394	271.064	317.657	364.119	410.417	456.533	502.462	548.198
NC(C(Cl)CCl)	6588	127.996	C3H7Cl2N	2,3-dichloropropan-1-amine	13	6	InChI=1S/C3H7Cl2N/c4-1-3(5)2-6/h3H,1-2,6H2	InChIKey=DUFLYVXGUABHPU-UHFFFAOYSA-N	161.58	Pred	-20.4	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	6.147	6.995	50.299	94.831	140.06	185.655	231.407	277.177	322.885	368.478	413.913	459.176	504.258	549.153
C(Cl)NC(CCl)	6589	127.996	C3H7Cl2N	2-chloro-N-(chloromethyl)ethan-1-amine	13	6	InChI=1S/C3H7Cl2N/c4-1-2-6-3-5/h6H,1-3H2	InChIKey=PAHVGMHUEDEGHU-UHFFFAOYSA-N	169.43	Pred	-25.91	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	-1.475	-0.643	41.818	85.561	130.026	174.867	219.876	264.917	309.892	354.755	399.459	443.991	488.342	532.504
NCCC(Cl)Cl	6590	127.996	C3H7Cl2N	3,3-dichloropropan-1-amine	13	6	InChI=1S/C3H7Cl2N/c4-3(5)1-2-6/h3H,1-2,6H2	InChIKey=ANEJRNCBRHKGOM-UHFFFAOYSA-N	149.66	Pred	-23.88	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	18.605	19.458	62.866	107.487	152.8	198.481	244.312	290.173	335.968	381.65	427.173	472.526	517.7	562.687
ClC(NCC)Cl	6591	127.996	C3H7Cl2N	N-(dichloromethyl)ethanamine	13	6	InChI=1S/C3H7Cl2N/c1-2-6-3(4)5/h3,6H,2H2,1H3	InChIKey=SOOGVZXCWIRAKA-UHFFFAOYSA-N	132.12	Pred	-44.3	Pred	N		3	7	0	0	0	2	0	0	0	1	0	0	0	0	0	8.088	8.945	52.665	97.566	143.138	189.056	235.109	281.187	327.187	373.069	418.785	464.322	509.684	554.844
O=P(O)(O)CS	6595	128.082	CH5O3PS	(mercaptomethyl)phosphonic acid	11	6	InChI=1S/CH5O3PS/c2-5(3,4)1-6/h6H,1H2,(H2,2,3,4)	InChIKey=MJZCELCYTRONIX-UHFFFAOYSA-N	303.92	Pred	30.65	Pred	N		1	5	0	0	0	0	0	0	0	0	3	1	1	0	0	-691.197	-690.479	-653.833	-615.677	-576.818	-537.621	-498.258	-457.768	-412.416	-367.244	-321.19	-271.198	-221.162	-171.529
S=P(O)(O)OC	6596	128.082	CH5O3PS	O-methyl O,O-dihydrogen phosphorothioate	11	6	InChI=1S/CH5O3PS/c1-4-5(2,3)6/h1H3,(H2,2,3,6)	InChIKey=BOKOVLFWCAFYHP-UHFFFAOYSA-N	261.19	Pred	-37.89	Pred	N		1	5	0	0	0	0	0	0	0	0	3	1	1	0	0	-719.187	-718.49	-682.786	-645.495	-607.447	-569.001	-530.351	-490.544	-445.853	-401.317	-355.881	-306.495	-257.057	-208.004
O=S(=O)(O)CS	6597	128.16	CH4O3S2	mercaptomethanesulfonic acid	10	6	InChI=1S/CH4O3S2/c2-6(3,4)1-5/h5H,1H2,(H,2,3,4)	InChIKey=DWGGYBRHFHGTBF-UHFFFAOYSA-N	277.57	Pred	61.78	Pred	N		1	4	0	0	0	0	0	0	0	0	3	0	2	0	0	-402.528	-401.88	-368.795	-333.743	-297.821	-261.44	-224.817	-185.91	-137.204	-88.737	-40.506	7.503	55.279	102.847
O=PC(C)(Cl)F	6598	128.467	C2H3ClFOP	(1-chloro-1-fluoroethyl)(oxo)phosphane	9	6	InChI=1S/C2H3ClFOP/c1-2(3,4)6-5/h1H3	InChIKey=ONWAQWUAXGNNHD-UHFFFAOYSA-N	101.14	Pred	-58.08	Pred	N		2	3	0	0	0	1	1	0	0	0	1	1	0	0	0	-502.798	-502.396	-481.826	-461.028	-440.314	-419.827	-399.651	-379.842	-360.416	-341.376	-321.662	-298.193	-274.87	-252.106
O=PC(Cl)CF	6599	128.467	C2H3ClFOP	(1-chloro-2-fluoroethyl)(oxo)phosphane	9	6	InChI=1S/C2H3ClFOP/c3-2(1-4)6-5/h2H,1H2	InChIKey=UVWMXRIKLHJEOH-UHFFFAOYSA-N	123.29	Pred	-60.33	Pred	N		2	3	0	0	0	1	1	0	0	0	1	1	0	0	0	-440.86	-440.465	-420.172	-399.498	-378.805	-358.277	-338.021	-318.098	-298.536	-279.354	-259.483	-235.845	-212.357	-189.428
O=PC(F)CCl	6601	128.467	C2H3ClFOP	(2-chloro-1-fluoroethyl)(oxo)phosphane	9	6	InChI=1S/C2H3ClFOP/c3-1-2(4)6-5/h2H,1H2	InChIKey=ATFZMADSZLGJOC-UHFFFAOYSA-N	135.79	Pred	-56.68	Pred	N		2	3	0	0	0	1	1	0	0	0	1	1	0	0	0	-500.95	-500.555	-480.295	-459.661	-439.009	-418.528	-398.32	-378.451	-358.941	-339.817	-319.993	-296.416	-272.98	-250.108
O=PCC(Cl)F	6603	128.467	C2H3ClFOP	(2-chloro-2-fluoroethyl)(oxo)phosphane	9	6	InChI=1S/C2H3ClFOP/c3-2(4)1-6-5/h2H,1H2	InChIKey=HLMSJGBVCCNOEJ-UHFFFAOYSA-N	123.29	Pred	-60.33	Pred	N		2	3	0	0	0	1	1	0	0	0	1	1	0	0	0	-494.999	-494.576	-472.845	-450.719	-428.569	-406.586	-384.871	-363.498	-342.486	-321.85	-300.522	-275.436	-250.495	-226.109
O=P1C(F)(Cl)C1	6606	128.467	C2H3ClFOP	2-chloro-2-fluorophosphirane 1-oxide	9	6	InChI=1S/C2H3ClFOP/c3-2(4)1-6(2)5/h6H,1H2	InChIKey=KMZVGKCBIGBAGW-UHFFFAOYSA-N	112.01	Pred	-41.62	Pred	N		2	3	0	0	0	1	1	0	0	0	1	1	0	0	0	-310.896	-310.433	-286.716	-262.365	-237.697	-212.874	-187.985	-163.099	-138.239	-113.428	-87.609	-57.735	-27.698	2.058
O=P1C(F)C1Cl	6608	128.467	C2H3ClFOP	2-chloro-3-fluorophosphirane 1-oxide	9	6	InChI=1S/C2H3ClFOP/c3-1-2(4)6(1)5/h1-2,6H	InChIKey=KQPCLMPFNNIVEV-UHFFFAOYSA-N	130.17	Pred	-50.39	Pred	N		2	3	0	0	0	1	1	0	0	0	1	1	0	0	0	-278.65	-278.194	-254.767	-230.659	-206.204	-181.568	-156.858	-132.132	-107.428	-82.766	-57.098	-27.36	2.532	32.147
O=P(C(Cl)C)O	6609	128.492	C2H6ClO2P	(1-chloroethyl)phosphinic acid	12	6	InChI=1S/C2H6ClO2P/c1-2(3)6(4)5/h2,6H,1H3,(H,4,5)	InChIKey=YWBMKUFEMIJQKG-UHFFFAOYSA-N	214.21	Pred	-11.85	Pred	N		2	6	0	0	0	1	0	0	0	0	2	1	0	0	0	-489.403	-488.633	-449.293	-408.876	-367.906	-326.658	-285.309	-243.969	-202.706	-161.557	-119.479	-73.424	-27.304	18.448
O=P(CCCl)O	6611	128.492	C2H6ClO2P	(2-chloroethyl)phosphinic acid	12	6	InChI=1S/C2H6ClO2P/c3-1-2-6(4)5/h6H,1-2H2,(H,4,5)	InChIKey=FQWNBUQAWZFEDJ-UHFFFAOYSA-N	235.74	Pred	1.93	Pred	N		2	6	0	0	0	1	0	0	0	0	2	1	0	0	0	-521.417	-520.663	-482.079	-442.352	-402.021	-361.391	-320.639	-279.882	-239.198	-198.621	-157.104	-111.614	-66.056	-20.863
O=P(O)(C)CCl	6613	128.492	C2H6ClO2P	(chloromethyl)(methyl)phosphinic acid	12	6	InChI=1S/C2H6ClO2P/c1-6(4,5)2-3/h2H2,1H3,(H,4,5)	InChIKey=JSTNOFBXLSGIPT-UHFFFAOYSA-N	234.05	Pred	-6.75	Pred	N		2	6	0	0	0	1	0	0	0	0	2	1	0	0	0	-502.733	-501.963	-462.702	-422.464	-381.74	-340.784	-299.754	-258.752	-217.836	-177.045	-135.336	-89.643	-43.898	1.472
O=P(CCl)OC	6614	128.492	C2H6ClO2P	methyl (chloromethyl)phosphinate	12	6	InChI=1S/C2H6ClO2P/c1-5-6(4)2-3/h6H,2H2,1H3	InChIKey=DQLYCWYPMBYPEG-UHFFFAOYSA-N	167.69	Pred	-37.23	Pred	N		2	6	0	0	0	1	0	0	0	0	2	1	0	0	0	-439.737	-439.005	-401.41	-362.679	-323.353	-283.726	-243.981	-204.24	-164.565	-125.006	-84.509	-40.04	4.499	48.667
CPC(C)(Cl)F	6616	128.511	C3H7ClFP	(1-chloro-1-fluoroethyl)(methyl)phosphane	13	6	InChI=1S/C3H7ClFP/c1-3(4,5)6-2/h6H,1-2H3	InChIKey=VMFZBGPZKVRVRT-UHFFFAOYSA-N	55.32	Pred	-91.51	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-232.408	-231.688	-194.604	-156.33	-117.396	-78.1	-38.637	0.872	40.353	79.744	120.098	164.445	208.871	252.942
PC(CC)(Cl)F	6617	128.511	C3H7ClFP	(1-chloro-1-fluoropropyl)phosphane	13	6	InChI=1S/C3H7ClFP/c1-2-3(4,5)6/h2,6H2,1H3	InChIKey=QRQNBBMUYJOETJ-UHFFFAOYSA-N	77.03	Pred	-76.99	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-219.862	-219.154	-182.827	-145.242	-106.95	-68.261	-29.383	9.551	48.465	87.301	127.098	170.897	214.776	258.302
CPC(Cl)CF	6618	128.511	C3H7ClFP	(1-chloro-2-fluoroethyl)(methyl)phosphane	13	6	InChI=1S/C3H7ClFP/c1-6-3(4)2-5/h3,6H,2H2,1H3	InChIKey=XBJAOWXRNOQPTI-UHFFFAOYSA-N	79.05	Pred	-93.29	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-177.107	-176.439	-141.817	-105.87	-69.176	-32.067	5.242	42.632	79.998	117.297	155.559	197.828	240.18	282.184
PC(Cl)C(F)C	6619	128.511	C3H7ClFP	(1-chloro-2-fluoropropyl)phosphane	13	6	InChI=1S/C3H7ClFP/c1-2(5)3(4)6/h2-3H,6H2,1H3	InChIKey=YPSOSZZHXBZMOJ-UHFFFAOYSA-N	85.38	Pred	-90.76	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-196.791	-196.068	-158.747	-120.091	-80.685	-40.858	-0.822	39.287	79.377	119.391	160.37	205.353	250.418	295.135
PC(Cl)CCF	6620	128.511	C3H7ClFP	(1-chloro-3-fluoropropyl)phosphane	13	6	InChI=1S/C3H7ClFP/c4-3(6)1-2-5/h3H,1-2,6H2	InChIKey=BVLPZPVFKGHHKK-UHFFFAOYSA-N	100.03	Pred	-78.98	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-166.111	-165.406	-129.014	-91.211	-52.599	-13.531	25.773	65.163	104.548	143.867	184.16	228.458	272.848	316.886
FCPC(Cl)C	6621	128.511	C3H7ClFP	(1-chloroethyl)(fluoromethyl)phosphane	13	6	InChI=1S/C3H7ClFP/c1-3(4)6-2-5/h3,6H,2H2,1H3	InChIKey=CGWMQTAYAPCELL-UHFFFAOYSA-N	79.05	Pred	-93.29	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-177.041	-176.325	-139.537	-101.422	-62.561	-23.275	16.215	55.781	95.331	134.816	175.261	219.716	264.256	308.449
CPC(F)CCl	6622	128.511	C3H7ClFP	(2-chloro-1-fluoroethyl)(methyl)phosphane	13	6	InChI=1S/C3H7ClFP/c1-6-3(5)2-4/h3,6H,2H2,1H3	InChIKey=HQOUHAURFXDVAC-UHFFFAOYSA-N	92.45	Pred	-89.38	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-219.558	-218.853	-182.665	-145.154	-106.892	-68.217	-29.336	9.611	48.544	87.405	127.226	171.054	214.97	258.532
PC(F)C(Cl)C	6623	128.511	C3H7ClFP	(2-chloro-1-fluoropropyl)phosphane	13	6	InChI=1S/C3H7ClFP/c1-2(4)3(5)6/h2-3H,6H2,1H3	InChIKey=GZXWANBMIDUKRZ-UHFFFAOYSA-N	85.38	Pred	-90.76	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-222.402	-221.675	-184.327	-145.645	-106.21	-66.35	-26.279	13.863	53.994	94.047	135.063	180.087	225.194	269.95
CPCC(Cl)F	6624	128.511	C3H7ClFP	(2-chloro-2-fluoroethyl)(methyl)phosphane	13	6	InChI=1S/C3H7ClFP/c1-6-2-3(4)5/h3,6H,2H2,1H3	InChIKey=TYWIALWXOSSIHF-UHFFFAOYSA-N	79.05	Pred	-93.29	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-231.324	-230.648	-195.688	-159.395	-122.356	-84.901	-47.237	-9.508	28.206	65.85	104.45	147.06	189.759	232.103
PCC(C)(Cl)F	6625	128.511	C3H7ClFP	(2-chloro-2-fluoropropyl)phosphane	13	6	InChI=1S/C3H7ClFP/c1-3(4,5)2-6/h2,6H2,1H3	InChIKey=GCXTZAYTMJEJLH-UHFFFAOYSA-N	77.03	Pred	-76.99	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-262.074	-261.342	-223.906	-185.173	-145.71	-105.84	-65.777	-25.657	14.442	54.461	95.441	140.422	185.481	230.191
PCC(Cl)CF	6626	128.511	C3H7ClFP	(2-chloro-3-fluoropropyl)phosphane	13	6	InChI=1S/C3H7ClFP/c4-3(1-5)2-6/h3H,1-2,6H2	InChIKey=SWOSXAZWENRTJL-UHFFFAOYSA-N	100.03	Pred	-78.98	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-192.596	-191.888	-155.248	-117.19	-78.317	-38.979	0.585	40.24	79.891	119.477	160.029	204.594	249.246	293.547
FCPCCCl	6627	128.511	C3H7ClFP	(2-chloroethyl)(fluoromethyl)phosphane	13	6	InChI=1S/C3H7ClFP/c4-1-2-6-3-5/h6H,1-3H2	InChIKey=FHQYZNGYZXWHRC-UHFFFAOYSA-N	106.94	Pred	-77.65	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-204.394	-203.686	-167.152	-129.211	-90.469	-51.269	-11.842	27.679	67.194	106.646	147.077	191.509	236.043	280.221
PC(F)CCCl	6628	128.511	C3H7ClFP	(3-chloro-1-fluoropropyl)phosphane	13	6	InChI=1S/C3H7ClFP/c4-2-1-3(5)6/h3H,1-2,6H2	InChIKey=QUMHGLFUBNCXSH-UHFFFAOYSA-N	113.01	Pred	-75.19	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-216.172	-215.456	-178.517	-140.172	-101.015	-61.402	-21.559	18.372	58.298	98.157	138.99	183.83	228.763	273.338
PCC(F)CCl	6629	128.511	C3H7ClFP	(3-chloro-2-fluoropropyl)phosphane	13	6	InChI=1S/C3H7ClFP/c4-1-3(5)2-6/h3H,1-2,6H2	InChIKey=BJEOIQDRFQLTFF-UHFFFAOYSA-N	113.01	Pred	-75.19	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-222.723	-222.023	-186.056	-148.665	-110.466	-71.806	-32.926	6.042	44.999	83.895	123.752	167.62	211.568	255.172
PCCC(Cl)F	6630	128.511	C3H7ClFP	(3-chloro-3-fluoropropyl)phosphane	13	6	InChI=1S/C3H7ClFP/c4-3(5)1-2-6/h3H,1-2,6H2	InChIKey=GPFYRQMCPNGAKB-UHFFFAOYSA-N	100.03	Pred	-78.98	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-216.388	-215.678	-178.965	-140.822	-101.865	-62.449	-22.798	16.942	56.682	96.353	136.997	181.649	226.391	270.781
ClC(PCC)F	6631	128.511	C3H7ClFP	(chlorofluoromethyl)(ethyl)phosphane	13	6	InChI=1S/C3H7ClFP/c1-2-6-3(4)5/h3,6H,2H2,1H3	InChIKey=FUAQFEWJDQHEQW-UHFFFAOYSA-N	79.05	Pred	-93.29	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-185.966	-185.277	-149.743	-112.908	-75.322	-37.321	0.888	39.171	77.439	115.643	154.805	197.981	241.246	284.16
CP(C)C(Cl)F	6632	128.511	C3H7ClFP	(chlorofluoromethyl)dimethylphosphane	13	6	InChI=1S/C3H7ClFP/c1-6(2)3(4)5/h3H,1-2H3	InChIKey=XYFMTMBIQGXTSI-UHFFFAOYSA-N	80.04	Pred	-93.69	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-207.292	-206.586	-170.311	-132.861	-94.744	-56.269	-17.623	21.08	59.753	98.344	137.888	181.45	225.086	268.373
ClCPC(F)C	6633	128.511	C3H7ClFP	(chloromethyl)(1-fluoroethyl)phosphane	13	6	InChI=1S/C3H7ClFP/c1-3(5)6-2-4/h3,6H,2H2,1H3	InChIKey=QGRSNGYLWFQTJL-UHFFFAOYSA-N	92.45	Pred	-89.38	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-167.13	-166.416	-129.665	-91.604	-52.808	-13.6	25.81	65.288	104.755	144.144	184.498	228.861	273.308	317.401
ClCPCCF	6634	128.511	C3H7ClFP	(chloromethyl)(2-fluoroethyl)phosphane	13	6	InChI=1S/C3H7ClFP/c4-3-6-2-1-5/h6H,1-3H2	InChIKey=ULABDNAPJDBIQS-UHFFFAOYSA-N	106.94	Pred	-77.65	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-141.703	-141.006	-105.016	-67.62	-29.419	9.231	48.113	87.083	126.048	164.953	204.824	248.715	292.69	336.321
CP(CCl)CF	6635	128.511	C3H7ClFP	(chloromethyl)(fluoromethyl)(methyl)phosphane	13	6	InChI=1S/C3H7ClFP/c1-6(2-4)3-5/h2-3H2,1H3	InChIKey=ICGZVBHRTCIWJZ-UHFFFAOYSA-N	107.89	Pred	-78.06	Pred	N		3	7	0	0	0	1	1	0	0	0	0	1	0	0	0	-182.453	-181.807	-148.42	-113.777	-78.427	-42.68	-6.737	29.266	65.248	101.164	138.038	178.921	219.896	260.521
F[Si]1(CC1Cl)F	6636	128.578	C2H3ClF2Si	2-chloro-1,1-difluorosilirane	9	6	InChI=1S/C2H3ClF2Si/c3-2-1-6(2,4)5/h2H,1H2	InChIKey=DPJMGUGNUFRRJU-UHFFFAOYSA-N	14.19	Pred	-62.41	Pred	N		2	3	0	0	0	1	2	0	0	0	0	0	0	0	1	-745.388	-744.994	-725.009	-704.576	-683.912	-663.145	-642.347	-621.552	-600.793	-580.086	-559.439	-538.858	-518.332	-497.871
CSC(Cl)(F)(C)	6637	128.589	C3H6ClFS	(1-chloro-1-fluoroethyl)(methyl)sulfane	12	6	InChI=1S/C3H6ClFS/c1-3(4,5)6-2/h1-2H3	InChIKey=IVRPVYMFSLDWKU-UHFFFAOYSA-N	85.27	Pred	-73.07	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-223.682	-223.106	-193.481	-162.277	-130.25	-97.762	-65.008	-31.049	7.833	46.584	85.178	123.615	161.887	199.993
CSC(Cl)(CF)	6638	128.589	C3H6ClFS	(1-chloro-2-fluoroethyl)(methyl)sulfane	12	6	InChI=1S/C3H6ClFS/c1-6-3(4)2-5/h3H,2H2,1H3	InChIKey=ICBWZJZOXVRRHD-UHFFFAOYSA-N	107.98	Pred	-75.15	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-177.519	-176.956	-147.886	-117.097	-85.397	-53.179	-20.665	13.087	51.774	90.351	128.778	167.051	205.164	243.114
C(F)SC(Cl)(C)	6639	128.589	C3H6ClFS	(1-chloroethyl)(fluoromethyl)sulfane	12	6	InChI=1S/C3H6ClFS/c1-3(4)6-2-5/h3H,2H2,1H3	InChIKey=HSJKIVNWBJGCLO-UHFFFAOYSA-N	107.98	Pred	-75.15	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-178.511	-177.946	-148.804	-117.945	-86.171	-53.868	-21.27	12.564	51.341	90.003	128.522	166.883	205.087	243.134
CSC(F)(CCl)	6640	128.589	C3H6ClFS	(2-chloro-1-fluoroethyl)(methyl)sulfane	12	6	InChI=1S/C3H6ClFS/c1-6-3(5)2-4/h3H,2H2,1H3	InChIKey=XHJOYUHLVYVUIJ-UHFFFAOYSA-N	120.8	Pred	-71.4	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-185.377	-184.812	-155.861	-125.201	-93.63	-61.547	-29.167	4.442	42.986	81.417	119.691	157.823	195.785	233.584
CSC(C(Cl)F)	6641	128.589	C3H6ClFS	(2-chloro-2-fluoroethyl)(methyl)sulfane	12	6	InChI=1S/C3H6ClFS/c1-6-2-3(4)5/h3H,2H2,1H3	InChIKey=XSBWUEYZBQHWSW-UHFFFAOYSA-N	107.98	Pred	-75.15	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-197.015	-196.456	-167.588	-137.009	-105.53	-73.536	-41.259	-7.744	30.706	69.035	107.213	145.239	183.099	220.807
C(F)SC(CCl)	6642	128.589	C3H6ClFS	(2-chloroethyl)(fluoromethyl)sulfane	12	6	InChI=1S/C3H6ClFS/c4-1-2-6-3-5/h1-3H2	InChIKey=QVOHYZJSTIDVBB-UHFFFAOYSA-N	134.64	Pred	-59.86	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-167.925	-167.377	-138.995	-108.817	-77.683	-45.993	-13.992	19.26	57.461	95.552	133.507	171.309	208.951	246.439
C(Cl)(F)SC(C)	6643	128.589	C3H6ClFS	(chlorofluoromethyl)(ethyl)sulfane	12	6	InChI=1S/C3H6ClFS/c1-2-6-3(4)5/h3H,2H2,1H3	InChIKey=XYJTVRULAXAAOY-UHFFFAOYSA-N	107.98	Pred	-75.15	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-180.699	-180.156	-152.094	-122.316	-91.626	-60.413	-28.909	3.84	41.528	79.104	116.533	153.807	190.929	227.891
C(Cl)SC(F)(C)	6644	128.589	C3H6ClFS	(chloromethyl)(1-fluoroethyl)sulfane	12	6	InChI=1S/C3H6ClFS/c1-3(5)6-2-4/h3H,2H2,1H3	InChIKey=CVWDPIWVNLKAKZ-UHFFFAOYSA-N	120.8	Pred	-71.4	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-184.771	-184.215	-155.558	-125.178	-93.89	-62.079	-29.979	3.362	41.641	79.801	117.816	155.677	193.378	230.913
C(Cl)SC(CF)	6645	128.589	C3H6ClFS	(chloromethyl)(2-fluoroethyl)sulfane	12	6	InChI=1S/C3H6ClFS/c4-3-6-2-1-5/h1-3H2	InChIKey=INBAVXKHERQPLC-UHFFFAOYSA-N	134.64	Pred	-59.86	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-165.555	-165.013	-137.105	-107.407	-76.747	-45.534	-14.004	18.772	56.495	94.114	131.589	168.915	206.081	243.094
SC(Cl)(F)(CC)	6646	128.589	C3H6ClFS	1-chloro-1-fluoropropane-1-thiol	12	6	InChI=1S/C3H6ClFS/c1-2-3(4,5)6/h6H,2H2,1H3	InChIKey=OXHTZIVIWAQHRO-UHFFFAOYSA-N	99.85	Pred	-67.78	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-228.661	-228.084	-198.472	-167.208	-135.075	-102.441	-69.533	-35.401	3.67	42.614	81.409	120.047	158.526	196.839
SC(C)(C(Cl)F)	6647	128.589	C3H6ClFS	1-chloro-1-fluoropropane-2-thiol	12	6	InChI=1S/C3H6ClFS/c1-2(6)3(4)5/h2-3,6H,1H3	InChIKey=WCDCUCLCOZZPAO-UHFFFAOYSA-N	107.91	Pred	-81.64	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-213.084	-212.503	-182.693	-151.182	-118.777	-85.848	-52.633	-18.188	21.198	60.461	99.576	138.537	177.336	215.973
SC(Cl)(C(F)C)	6648	128.589	C3H6ClFS	1-chloro-2-fluoropropane-1-thiol	12	6	InChI=1S/C3H6ClFS/c1-2(5)3(4)6/h2-3,6H,1H3	InChIKey=VOGJDHBUHOVDSQ-UHFFFAOYSA-N	107.91	Pred	-81.64	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-201.882	-201.306	-171.591	-140.166	-107.846	-75.001	-41.87	-7.514	31.786	70.968	109.996	148.866	187.579	226.13
SC(F)(C)(CCl)	6649	128.589	C3H6ClFS	1-chloro-2-fluoropropane-2-thiol	12	6	InChI=1S/C3H6ClFS/c1-3(5,6)2-4/h6H,2H2,1H3	InChIKey=IXQWTBDHVKRBIH-UHFFFAOYSA-N	125.51	Pred	-60.29	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-224.155	-223.577	-193.788	-162.352	-130.05	-97.259	-64.2	-29.922	9.287	48.368	87.295	126.058	164.665	203.1
SC(Cl)(CCF)	6650	128.589	C3H6ClFS	1-chloro-3-fluoropropane-1-thiol	12	6	InChI=1S/C3H6ClFS/c4-3(6)1-2-5/h3,6H,1-2H2	InChIKey=LHROFEXNHKYEJQ-UHFFFAOYSA-N	122.05	Pred	-70.01	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-189.23	-188.664	-159.52	-128.594	-96.716	-64.29	-31.547	2.44	41.377	80.201	118.886	157.421	195.793	234.007
SC(CCl)(CF)	6651	128.589	C3H6ClFS	1-chloro-3-fluoropropane-2-thiol	12	6	InChI=1S/C3H6ClFS/c4-1-3(6)2-5/h3,6H,1-2H2	InChIKey=FHFLTXFHTVOJEY-UHFFFAOYSA-N	134.57	Pred	-66.35	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-188.914	-188.334	-158.478	-126.84	-94.247	-61.109	-27.657	7.046	46.69	86.222	125.613	164.854	203.935	242.857
SC(F)(C(Cl)C)	6652	128.589	C3H6ClFS	2-chloro-1-fluoropropane-1-thiol	12	6	InChI=1S/C3H6ClFS/c1-2(4)3(5)6/h2-3,6H,1H3	InChIKey=GJSUNECCQDDCOB-UHFFFAOYSA-N	107.91	Pred	-81.64	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-205.082	-204.507	-174.797	-143.387	-111.079	-78.257	-45.146	-10.804	28.477	67.635	106.649	145.504	184.196	222.727
SC(Cl)(C)(CF)	6653	128.589	C3H6ClFS	2-chloro-1-fluoropropane-2-thiol	12	6	InChI=1S/C3H6ClFS/c1-3(4,6)2-5/h6H,2H2,1H3	InChIKey=HKNABXNEKPLPBO-UHFFFAOYSA-N	99.85	Pred	-67.78	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-204.406	-203.828	-173.993	-142.512	-110.156	-77.301	-44.167	-9.814	29.474	68.642	107.655	146.512	185.21	223.743
SC(C(Cl)(F)C)	6654	128.589	C3H6ClFS	2-chloro-2-fluoropropane-1-thiol	12	6	InChI=1S/C3H6ClFS/c1-3(4,5)2-6/h6H,2H2,1H3	InChIKey=IKDKMGVJLRKVFS-UHFFFAOYSA-N	99.85	Pred	-67.78	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-238.222	-237.637	-207.471	-175.662	-142.999	-109.845	-76.42	-41.776	-2.21	37.232	76.518	115.65	154.611	193.41
SC(C(Cl)CF)	6655	128.589	C3H6ClFS	2-chloro-3-fluoropropane-1-thiol	12	6	InChI=1S/C3H6ClFS/c4-3(1-5)2-6/h3,6H,1-2H2	InChIKey=GBRVQRRSCVETHW-UHFFFAOYSA-N	122.05	Pred	-70.01	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-189.529	-188.954	-159.34	-127.944	-95.602	-62.712	-29.512	4.936	44.331	83.614	122.748	161.735	200.563	239.232
SC(F)(CCCl)	6656	128.589	C3H6ClFS	3-chloro-1-fluoropropane-1-thiol	12	6	InChI=1S/C3H6ClFS/c4-2-1-3(5)6/h3,6H,1-2H2	InChIKey=ZRHZHZGAPBNTCC-UHFFFAOYSA-N	134.57	Pred	-66.35	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-197.262	-196.694	-167.46	-136.449	-104.484	-71.977	-39.159	-5.094	33.919	72.821	111.574	150.176	188.625	226.915
SC(C(F)CCl)	6657	128.589	C3H6ClFS	3-chloro-2-fluoropropane-1-thiol	12	6	InChI=1S/C3H6ClFS/c4-1-3(5)2-6/h3,6H,1-2H2	InChIKey=XNZVIKWVOYKZMP-UHFFFAOYSA-N	134.57	Pred	-66.35	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-197.036	-196.463	-167.015	-135.786	-103.615	-70.9	-37.883	-3.615	35.589	74.677	113.622	152.417	191.054	229.529
SC(CC(Cl)F)	6658	128.589	C3H6ClFS	3-chloro-3-fluoropropane-1-thiol	12	6	InChI=1S/C3H6ClFS/c4-3(5)1-2-6/h3,6H,1-2H2	InChIKey=KYHNOAIAFFQSEU-UHFFFAOYSA-N	122.05	Pred	-70.01	Pred	N		3	6	0	0	0	1	1	0	0	0	0	0	1	0	0	-209.11	-208.523	-178.392	-146.482	-113.624	-80.216	-46.495	-11.53	28.377	68.177	107.833	147.332	186.679	225.865
F[Si](CCl)(O)C	6659	128.602	C2H6ClFOSi	(chloromethyl)fluoro(methyl)silanol	12	6	InChI=1S/C2H6ClFOSi/c1-6(4,5)2-3/h5H,2H2,1H3	InChIKey=FTCQMPQWAQPQIE-UHFFFAOYSA-N	133.99	Pred	-48.55	Pred	N		2	6	0	0	0	1	1	0	0	0	1	0	0	0	1	-740.335	-739.634	-704.132	-667.931	-631.404	-594.746	-558.081	-521.489	-485.017	-448.681	-412.509	-376.505	-340.659	-304.983
CSSC(Cl)	6660	128.632	C2H5ClS2	1-(chloromethyl)-2-methyldisulfane	10	5	InChI=1S/C2H5ClS2/c1-4-5-2-3/h2H2,1H3	InChIKey=MWNBAQLHBWVAEY-UHFFFAOYSA-N	173.34	Pred	-37.29	Pred	N		2	5	0	0	0	1	0	0	0	0	0	0	2	0	0	7.716	7.989	22.493	39.236	57.112	75.661	94.639	116.053	147.396	178.619	209.695	240.626	271.409	302.047
PC(Cl)=CCl	6666	128.92	C2H3Cl2P	(1,2-dichlorovinyl)phosphane	8	5	InChI=1S/C2H3Cl2P/c3-1-2(4)5/h1H,5H2	InChIKey=NPYCDMQGVHCXNJ-UHFFFAOYSA-N	109.72	Pred	-69.14	Pred	N		2	3	0	0	0	2	0	0	0	0	0	1	0	0	0	40.948	41.213	55.011	69.341	83.961	98.749	113.618	128.515	143.417	158.296	174.216	194.228	214.421	234.368
PC=C(Cl)Cl	6667	128.92	C2H3Cl2P	(2,2-dichlorovinyl)phosphane	8	5	InChI=1S/C2H3Cl2P/c3-2(4)1-5/h1H,5H2	InChIKey=NFLBXEMHFUDAJI-UHFFFAOYSA-N	109.72	Pred	-69.14	Pred	N		2	3	0	0	0	2	0	0	0	0	0	1	0	0	0	20.749	21.026	35.447	50.405	65.657	81.082	96.589	112.132	127.675	143.207	159.774	180.435	201.283	221.882
ClC1(Cl)CP1	6668	128.92	C2H3Cl2P	2,2-dichlorophosphirane	8	5	InChI=1S/C2H3Cl2P/c3-2(4)1-5-2/h5H,1H2	InChIKey=CTPIKMBQSVCCIF-UHFFFAOYSA-N	81.52	Pred	-53.36	Pred	N		2	3	0	0	0	2	0	0	0	0	0	1	0	0	0	137.719	138.024	153.984	170.509	187.328	204.305	221.359	238.442	255.517	272.57	290.661	312.844	335.213	357.325
ClC1C(Cl)P1	6669	128.92	C2H3Cl2P	2,3-dichlorophosphirane	8	5	InChI=1S/C2H3Cl2P/c3-1-2(4)5-1/h1-2,5H	InChIKey=LODWJJAJLMSDPW-UHFFFAOYSA-N	113.5	Pred	-58.09	Pred	N		2	3	0	0	0	2	0	0	0	0	0	1	0	0	0	138.007	138.308	153.873	170.056	186.552	203.229	219.991	236.784	253.576	270.356	288.165	310.076	332.175	354.013
OC(Br)(F)	6670	128.928	CH2BrFO	bromofluoromethanol	6	4	InChI=1S/CH2BrFO/c2-1(3)4/h1,4H	InChIKey=XTSHWNYMMJMUFB-UHFFFAOYSA-N	99.98	Pred	-60.6	Pred	N		1	2	0	0	1	0	1	0	0	0	1	0	0	0	0	-392.128	-391.892	-376.671	-359.621	-342.388	-325.063	-307.701	-290.344	-273.018	-255.733	-238.496	-221.311	-204.184	-187.114
OC(=O)C(Cl)(Cl)	6671	128.936	C2H2Cl2O2	2,2-dichloroacetic acid	8	6	InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)	InChIKey=JXTHNDFMNIQAHM-UHFFFAOYSA-N	194	Exp	13.5	Exp	Y	(Kladi et al. 2004)	2	2	0	0	0	2	0	0	0	0	2	0	0	0	0	-368.312	-367.855	-344.981	-321.946	-298.873	-275.831	-252.86	-229.977	-207.189	-184.51	-161.935	-139.463	-117.088	-94.823
C(C1F)(C1(Cl)Cl)	6672	128.955	C3H3Cl2F	1,1-dichloro-2-fluorocyclopropane	9	6	InChI=1S/C3H3Cl2F/c4-3(5)1-2(3)6/h2H,1H2	InChIKey=WWSOZWWXLBOFEY-UHFFFAOYSA-N	62.12	Pred	-64.47	Pred	N		3	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-106.565	-106.148	-84.84	-63.056	-41.021	-18.857	3.346	25.557	47.728	69.852	91.906	113.888	135.804	157.631
C(C(F)=C(Cl)Cl)	6673	128.955	C3H3Cl2F	1,1-dichloro-2-fluoroprop-1-ene	9	6	InChI=1S/C3H3Cl2F/c1-2(6)3(4)5/h1H3	InChIKey=BJSMMNZAHNXJCF-UHFFFAOYSA-N	78	Exp	-98.06	Pred	N		3	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-180.864	-180.498	-161.821	-142.771	-123.503	-104.117	-84.682	-65.245	-45.838	-26.475	-7.186	12.048	31.208	50.291
C(F)(C=C(Cl)Cl)	6674	128.955	C3H3Cl2F	1,1-dichloro-3-fluoroprop-1-ene	9	6	InChI=1S/C3H3Cl2F/c4-3(5)1-2-6/h1H,2H2	InChIKey=CFRWPQRSFMXLSL-UHFFFAOYSA-N	74.84	Pred	-89.08	Pred	N		3	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-146.454	-146.066	-126.334	-106.146	-85.698	-65.105	-44.449	-23.779	-3.135	17.473	38.023	58.501	78.92	99.261
C(C1Cl)(C1(Cl)F)	6675	128.955	C3H3Cl2F	1,2-dichloro-1-fluorocyclopropane	9	6	InChI=1S/C3H3Cl2F/c4-2-1-3(2,5)6/h2H,1H2	InChIKey=VEJMMROZWJZADU-UHFFFAOYSA-N	75.82	Pred	-60.48	Pred	N		3	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-122.77	-122.354	-101.314	-79.795	-58.027	-36.134	-14.193	7.743	29.653	51.508	73.293	95.006	116.646	138.209
C(C(Cl)=C(Cl)F)	6676	128.955	C3H3Cl2F	1,2-dichloro-1-fluoroprop-1-ene	9	6	InChI=1S/C3H3Cl2F/c1-2(4)3(5)6/h1H3	InChIKey=FHOMEEJDPLXSBF-UHFFFAOYSA-N	68	Pred	-98.06	Pred	N		3	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-187.195	-186.806	-167.105	-147.034	-126.745	-106.341	-85.885	-65.432	-45.005	-24.62	-4.303	15.945	36.132	56.24
C(Cl)(C1Cl)(C1F)	6677	128.955	C3H3Cl2F	1,2-dichloro-3-fluorocyclopropane	9	6	InChI=1S/C3H3Cl2F/c4-1-2(5)3(1)6/h1-3H	InChIKey=CSIPNQMCUJFVHF-UHFFFAOYSA-N	95.03	Pred	-68.94	Pred	N		3	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-106.672	-106.259	-85.091	-63.403	-41.437	-19.324	2.842	25.021	47.168	69.271	91.306	113.271	135.166	156.984
C(F)(C(Cl)=CCl)	6678	128.955	C3H3Cl2F	1,2-dichloro-3-fluoroprop-1-ene	9	6	InChI=1S/C3H3Cl2F/c4-1-3(5)2-6/h1H,2H2	InChIKey=IUYFDVGIOHLHLP-UHFFFAOYSA-N	74.84	Pred	-89.08	Pred	N		3	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-150.079	-149.685	-129.684	-109.214	-88.475	-67.589	-46.635	-25.669	-4.721	16.182	37.032	57.811	78.526	99.172
C(Cl)(C=C(Cl)F)	6679	128.955	C3H3Cl2F	1,3-dichloro-1-fluoroprop-1-ene	9	6	InChI=1S/C3H3Cl2F/c4-2-1-3(5)6/h1H,2H2	InChIKey=YCYPXGHNVSBFPT-UHFFFAOYSA-N	103.63	Pred	-80.68	Pred	N		3	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-180.169	-179.785	-160.285	-140.323	-120.1	-99.731	-79.297	-58.852	-38.426	-18.038	2.289	22.552	42.748	62.878
C(Cl)(C(F)=CCl)	6680	128.955	C3H3Cl2F	1,3-dichloro-2-fluoroprop-1-ene	9	6	InChI=1S/C3H3Cl2F/c4-1-3(6)2-5/h1H,2H2	InChIKey=UOWMUKKIQAYYOV-UHFFFAOYSA-N	103.63	Pred	-80.68	Pred	N		3	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-168.003	-167.608	-147.439	-126.81	-105.926	-84.894	-63.801	-42.705	-21.626	-0.591	20.383	41.295	62.126	82.899
C(Cl)(F)(C=CCl)	6681	128.955	C3H3Cl2F	1,3-dichloro-3-fluoroprop-1-ene	9	6	InChI=1S/C3H3Cl2F/c4-2-1-3(5)6/h1-3H	InChIKey=WQJCWUAJWHDGJX-UHFFFAOYSA-N	82.36	Pred	-87.41	Pred	N		3	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-170.746	-170.355	-150.543	-130.281	-109.758	-89.092	-68.368	-47.629	-26.918	-6.242	14.366	34.911	55.391	75.794
C(Cl)(C(Cl)=CF)	6682	128.955	C3H3Cl2F	2,3-dichloro-1-fluoroprop-1-ene	9	6	InChI=1S/C3H3Cl2F/c4-1-3(5)2-6/h2H,1H2	InChIKey=HBBBOFWPOQAXQS-UHFFFAOYSA-N	103.63	Pred	-80.68	Pred	N		3	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-166.134	-165.735	-145.487	-124.781	-103.822	-82.716	-61.545	-40.367	-19.214	1.906	22.958	43.948	64.872	85.719
C(Cl)(F)(C(Cl)=C)	6683	128.955	C3H3Cl2F	2,3-dichloro-3-fluoroprop-1-ene	9	6	InChI=1S/C3H3Cl2F/c1-2(4)3(5)6/h3H,1H2	InChIKey=XPDVNQBYWLOAME-UHFFFAOYSA-N	65.98	Pred	-97.51	Pred	N		3	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-174.429	-174.048	-154.591	-134.723	-114.633	-94.417	-74.158	-53.898	-33.675	-13.493	6.615	26.66	46.637	66.537
C(Cl)(Cl)(C=CF)	6684	128.955	C3H3Cl2F	3,3-dichloro-1-fluoroprop-1-ene	9	6	InChI=1S/C3H3Cl2F/c4-3(5)1-2-6/h1-3H	InChIKey=XDRSABHHPBAYKT-UHFFFAOYSA-N	97.8	Pred	-82.9	Pred	N		3	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-158.024	-157.636	-137.896	-117.704	-97.254	-76.658	-55.998	-35.331	-14.681	5.93	26.479	46.967	67.383	87.731
C(Cl)(Cl)(C(F)=C)	6685	128.955	C3H3Cl2F	3,3-dichloro-2-fluoroprop-1-ene	9	6	InChI=1S/C3H3Cl2F/c1-2(6)3(4)5/h3H,1H2	InChIKey=MOLIYEMMBMKMPB-UHFFFAOYSA-N	81.8	Pred	-92.89	Pred	N		3	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-167.059	-166.678	-147.228	-127.373	-107.286	-87.088	-66.84	-46.597	-26.379	-6.215	13.885	33.917	53.876	73.762
C(Cl)(Cl)(F)(C=C)	6686	128.955	C3H3Cl2F	3,3-dichloro-3-fluoroprop-1-ene	9	6	InChI=1S/C3H3Cl2F/c1-2-3(4,5)6/h2H,1H2	InChIKey=FIROAKDNSCQSTG-UHFFFAOYSA-N	51.2	Pred	-86.13	Pred	N		3	3	0	0	0	2	1	0	0	0	0	0	0	0	0	-179.777	-179.378	-159.066	-138.388	-117.511	-96.532	-75.513	-54.503	-33.523	-12.597	8.267	29.06	49.778	70.428
C#CC#CBr	6687	128.956	C4HBr	1-bromobuta-1,3-diyne	6	5	InChI=1S/C4HBr/c1-2-3-4-5/h1H	InChIKey=YTIPSWQGFYSLMS-UHFFFAOYSA-N	127.21	Pred	17.58	Pred	N		4	1	0	0	1	0	0	0	0	0	0	0	0	0	0	439.175	438.931	429.772	421.916	413.987	406.066	398.177	390.335	382.55	374.813	367.131	359.494	351.904	344.355
ClC(OCC)Cl	6689	128.98	C3H6Cl2O	(dichloromethoxy)ethane	12	6	InChI=1S/C3H6Cl2O/c1-2-6-3(4)5/h3H,2H2,1H3	InChIKey=MJNJTZVLAVUIDU-UHFFFAOYSA-N	112.88	Pred	-65.14	Pred	N		3	6	0	0	0	2	0	0	0	0	1	0	0	0	0	-169.348	-168.624	-131.826	-94.072	-55.787	-17.238	21.413	60.059	98.631	137.094	175.41	213.574	251.58	289.418
COC(Cl)(C)Cl	6690	128.98	C3H6Cl2O	1,1-dichloro-1-methoxyethane	12	6	InChI=1S/C3H6Cl2O/c1-3(4,5)6-2/h1-2H3	InChIKey=ASXWDPUCYBGLRG-UHFFFAOYSA-N	76.94	Pred	-66.92	Pred	N		3	6	0	0	0	2	0	0	0	0	1	0	0	0	0	-192.563	-191.813	-153.832	-115.017	-75.745	-36.257	3.3	42.836	82.278	121.603	160.774	199.783	238.633	277.305
COCC(Cl)Cl	6691	128.98	C3H6Cl2O	1,1-dichloro-2-methoxyethane	12	6	InChI=1S/C3H6Cl2O/c1-6-2-3(4)5/h3H,2H2,1H3	InChIKey=QUCLHUUEEKVBGT-UHFFFAOYSA-N	112.88	Pred	-65.14	Pred	N		3	6	0	0	0	2	0	0	0	0	1	0	0	0	0	-152.268	-151.557	-115.252	-77.97	-40.144	-2.038	36.177	74.392	112.54	150.582	188.48	226.222	263.803	301.225
OC(Cl)(CC)Cl	6692	128.98	C3H6Cl2O	1,1-dichloropropan-1-ol	12	6	InChI=1S/C3H6Cl2O/c1-2-3(4,5)6/h6H,2H2,1H3	InChIKey=XEPXTKKIWBPAEG-UHFFFAOYSA-N	122.94	Pred	-34.19	Pred	N		3	6	0	0	0	2	0	0	0	0	1	0	0	0	0	-242.62	-241.865	-203.527	-164.356	-124.734	-84.891	-44.981	-5.096	34.703	74.378	113.911	153.275	192.479	231.51
OC(C(Cl)Cl)C	6693	128.98	C3H6Cl2O	1,1-dichloropropan-2-ol	12	6	InChI=1S/C3H6Cl2O/c1-2(6)3(4)5/h2-3,6H,1H3	InChIKey=ZOKHGHDRKCYWTH-UHFFFAOYSA-N	153.34	Pred	-41.53	Pred	N		3	6	0	0	0	2	0	0	0	0	1	0	0	0	0	-206.53	-205.786	-167.958	-129.252	-90.072	-50.663	-11.175	28.291	67.672	106.937	146.051	185.005	223.799	262.418
COC(CCl)Cl	6694	128.98	C3H6Cl2O	1,2-dichloro-1-methoxyethane	12	6	InChI=1S/C3H6Cl2O/c1-6-3(5)2-4/h3H,2H2,1H3	InChIKey=LXEOQHPAKLYXTH-UHFFFAOYSA-N	125.59	Pred	-61.42	Pred	N		3	6	0	0	0	2	0	0	0	0	1	0	0	0	0	-178.63	-177.897	-140.478	-102.093	-63.179	-23.988	15.302	54.589	93.802	132.905	171.865	210.67	249.308	287.784
OC(C(C)Cl)Cl	6695	128.98	C3H6Cl2O	1,2-dichloropropan-1-ol	12	6	InChI=1S/C3H6Cl2O/c1-2(4)3(5)6/h2-3,6H,1H3	InChIKey=FLTSEOGWHPJWRV-UHFFFAOYSA-N	153.34	Pred	-41.53	Pred	N		3	6	0	0	0	2	0	0	0	0	1	0	0	0	0	-231.574	-230.826	-192.78	-153.854	-114.456	-74.82	-35.111	4.58	44.193	83.682	123.028	162.207	201.229	240.081
OC(C)(CCl)Cl	6696	128.98	C3H6Cl2O	1,2-dichloropropan-2-ol	12	6	InChI=1S/C3H6Cl2O/c1-3(5,6)2-4/h6H,2H2,1H3	InChIKey=QEZDCTNHTRSNMD-UHFFFAOYSA-N	147.63	Pred	-26.98	Pred	N		3	6	0	0	0	2	0	0	0	0	1	0	0	0	0	-209.176	-208.456	-171.879	-134.471	-96.619	-58.556	-20.435	17.659	55.659	93.536	131.263	168.824	206.218	243.442
OC(Cl)(CCCl)	6697	128.98	C3H6Cl2O	1,3-dichloropropan-1-ol	12	6	InChI=1S/C3H6Cl2O/c4-2-1-3(5)6/h3,6H,1-2H2	InChIKey=IFDLXKQSUOWIBO-UHFFFAOYSA-N	177.93	Pred	-26.85	Pred	N		3	6	0	0	0	2	0	0	0	0	1	0	0	0	0	-221.402	-220.687	-184.197	-146.749	-108.775	-70.532	-32.188	6.15	44.414	82.566	120.58	158.438	196.135	233.669
OC(CCl)(CCl)	6698	128.98	C3H6Cl2O	1,3-dichloropropan-2-ol	12	6	InChI=1S/C3H6Cl2O/c4-1-3(6)2-5/h3,6H,1-2H2	InChIKey=DEWLEGDTCGBNGU-UHFFFAOYSA-N	176	Exp	-4	Exp	N		3	6	0	0	0	2	0	0	0	0	1	0	0	0	0	-209.806	-209.078	-171.917	-133.807	-95.168	-56.275	-17.287	21.697	60.608	99.4	138.055	176.547	214.882	253.046
ClCOC(C)Cl	6699	128.98	C3H6Cl2O	1-chloro-1-(chloromethoxy)ethane	12	6	InChI=1S/C3H6Cl2O/c1-3(5)6-2-4/h3H,2H2,1H3	InChIKey=ZQKBBGASXINNRI-UHFFFAOYSA-N	125.59	Pred	-61.42	Pred	N		3	6	0	0	0	2	0	0	0	0	1	0	0	0	0	-203.67	-202.925	-165.018	-126.145	-86.749	-47.09	-7.33	32.422	72.097	111.66	151.075	190.334	229.434	268.364
ClCOCCCl	6700	128.98	C3H6Cl2O	1-chloro-2-(chloromethoxy)ethane	12	6	InChI=1S/C3H6Cl2O/c4-1-2-6-3-5/h1-3H2	InChIKey=LUTWEKBTDWRTSE-UHFFFAOYSA-N	151.46	Pred	-46.37	Pred	N		3	6	0	0	0	2	0	0	0	0	1	0	0	0	0	-150.498	-149.788	-113.439	-76.048	-38.073	0.205	38.604	77.014	115.365	153.608	191.713	229.664	267.457	305.093
OCC(Cl)(C)Cl	6701	128.98	C3H6Cl2O	2,2-dichloropropan-1-ol	12	6	InChI=1S/C3H6Cl2O/c1-3(4,5)2-6/h6H,2H2,1H3	InChIKey=AMGNSVRCBYCLGN-UHFFFAOYSA-N	140.95	Pred	-28.94	Pred	N		3	6	0	0	0	2	0	0	0	0	1	0	0	0	0	-221.952	-221.197	-182.768	-143.51	-103.803	-63.877	-23.882	16.085	55.966	95.725	135.333	174.781	214.061	253.174
OC(C(Cl)CCl)	6702	128.98	C3H6Cl2O	2,3-dichloropropan-1-ol	12	6	InChI=1S/C3H6Cl2O/c4-1-3(5)2-6/h3,6H,1-2H2	InChIKey=ZXCYIJGIGSDJQQ-UHFFFAOYSA-N	184	Exp	-24.89	Pred	N		3	6	0	0	0	2	0	0	0	0	1	0	0	0	0	-205.35	-204.605	-166.701	-127.832	-88.431	-48.757	-8.98	30.793	70.498	110.094	149.545	188.841	227.983	266.951
OC(CC(Cl)Cl)	6703	128.98	C3H6Cl2O	3,3-dichloropropan-1-ol	12	6	InChI=1S/C3H6Cl2O/c4-3(5)1-2-6/h3,6H,1-2H2	InChIKey=PUNGDGIPJMLONU-UHFFFAOYSA-N	83	Exp	-28.21	Pred	N		3	6	0	0	0	2	0	0	0	0	1	0	0	0	0	-202.22	-201.497	-164.578	-126.703	-88.293	-49.619	-10.843	27.934	66.639	105.231	143.683	181.98	220.122	258.096
NNC(Cl)(C)Cl	6704	128.984	C2H6Cl2N2	(1,1-dichloroethyl)hydrazine	12	6	InChI=1S/C2H6Cl2N2/c1-2(3,4)6-5/h6H,5H2,1H3	InChIKey=JAYYDFSWXWXXKK-UHFFFAOYSA-N	135.91	Pred	1.51	Pred	N		2	6	0	0	0	2	0	0	0	2	0	0	0	0	0	64.066	64.983	111.502	158.962	206.923	255.107	303.341	351.52	399.573	447.464	495.162	542.659	589.949	637.025
NNC(Cl)(CCl)	6705	128.984	C2H6Cl2N2	(1,2-dichloroethyl)hydrazine	12	6	InChI=1S/C2H6Cl2N2/c3-1-2(4)6-5/h2,6H,1,5H2	InChIKey=VFAQGDXHSDMBRX-UHFFFAOYSA-N	180.01	Pred	5.67	Pred	N		2	6	0	0	0	2	0	0	0	2	0	0	0	0	0	78.034	78.951	125.7	173.544	221.988	270.719	319.542	368.335	417.025	465.57	513.929	562.1	610.066	657.829
NNC(C(Cl)Cl)	6706	128.984	C2H6Cl2N2	(2,2-dichloroethyl)hydrazine	12	6	InChI=1S/C2H6Cl2N2/c3-2(4)1-6-5/h2,6H,1,5H2	InChIKey=UQDUVRCFBJSLPO-UHFFFAOYSA-N	168.52	Pred	2.32	Pred	N		2	6	0	0	0	2	0	0	0	2	0	0	0	0	0	95.151	96.063	142.461	189.974	238.099	286.526	335.059	383.57	431.983	480.252	528.346	576.244	623.947	671.447
CN(N)C(Cl)Cl	6707	128.984	C2H6Cl2N2	1-(dichloromethyl)-1-methylhydrazine	12	6	InChI=1S/C2H6Cl2N2/c1-6(5)2(3)4/h2H,5H2,1H3	InChIKey=HYPGYMPGBSIXQS-UHFFFAOYSA-N	149.04	Pred	-13.46	Pred	N		2	6	0	0	0	2	0	0	0	2	0	0	0	0	0	107.945	108.853	155.016	202.209	249.936	297.907	345.943	393.927	441.794	489.495	537.005	584.31	631.407	678.297
CNNC(Cl)Cl	6708	128.984	C2H6Cl2N2	1-(dichloromethyl)-2-methylhydrazine	12	6	InChI=1S/C2H6Cl2N2/c1-5-6-2(3)4/h2,5-6H,1H3	InChIKey=YPKBLHIFOYGHFJ-UHFFFAOYSA-N	151.59	Pred	-17.92	Pred	N		2	6	0	0	0	2	0	0	0	2	0	0	0	0	0	92.237	93.154	139.727	187.38	235.603	284.091	332.658	381.182	429.591	477.843	525.9	573.766	621.421	668.864
C(Cl)N(C(Cl))N	6709	128.984	C2H6Cl2N2	1,1-bis(chloromethyl)hydrazine	12	6	InChI=1S/C2H6Cl2N2/c3-1-6(5)2-4/h1-2,5H2	InChIKey=LRVNMXKGOWBGBU-UHFFFAOYSA-N	185.2	Pred	4.59	Pred	N		2	6	0	0	0	2	0	0	0	2	0	0	0	0	0	104.048	104.953	151.017	198.181	245.931	293.956	342.064	390.139	438.103	485.904	533.526	580.946	628.162	675.169
C(Cl)NNC(Cl)	6710	128.984	C2H6Cl2N2	1,2-bis(chloromethyl)hydrazine	12	6	InChI=1S/C2H6Cl2N2/c3-1-5-6-2-4/h5-6H,1-2H2	InChIKey=ZNSRCIUMJBZTEQ-UHFFFAOYSA-N	187.57	Pred	0.08	Pred	N		2	6	0	0	0	2	0	0	0	2	0	0	0	0	0	114.814	115.695	160.495	206.482	253.114	300.069	347.126	394.173	441.12	487.926	534.543	580.973	627.205	673.231
ClC1(Cl)CS1	6711	128.998	C2H2Cl2S	2,2-dichlorothiirane	7	5	InChI=1S/C2H2Cl2S/c3-2(4)1-5-2/h1H2	InChIKey=GIOLGFOEVYALEO-UHFFFAOYSA-N	109.94	Pred	-15.6	Pred	N		2	2	0	0	0	2	0	0	0	0	0	0	1	0	0	84.575	84.728	92.783	101.857	111.418	121.278	131.319	142.563	158.769	174.916	190.997	207.015	222.975	238.876
ClC1C(Cl)S1	6712	128.998	C2H2Cl2S	2,3-dichlorothiirane	7	5	InChI=1S/C2H2Cl2S/c3-1-2(4)5-1/h1-2H	InChIKey=KHUYTDIFDQMTCN-UHFFFAOYSA-N	140.51	Pred	-20.75	Pred	N		2	2	0	0	0	2	0	0	0	0	0	0	1	0	0	85.973	86.117	93.794	102.534	111.785	121.346	131.096	142.064	157.995	173.868	189.672	205.421	221.101	236.731
BrCCl	6713	129.381	CH2BrCl	bromochloromethane	5	3	InChI=1S/CH2BrCl/c2-1-3/h1H2	InChIKey=JPOXNPPZZKNXOV-UHFFFAOYSA-N	68	Exp	-87.9	Exp	Y	(Gribble 2003)	1	2	0	0	1	1	0	0	0	0	0	0	0	0	0	-25.277	-25.202	-18.16	-9.241	-0.083	9.217	18.597	28.033	37.484	46.94	56.385	65.817	75.231	84.621
FC1C(Cl)(Cl)N1	6715	129.943	C2H2Cl2FN	2,2-dichloro-3-fluoroaziridine	8	6	InChI=1S/C2H2Cl2FN/c3-2(4)1(5)6-2/h1,6H	InChIKey=QTPUCKLVTHKYDK-UHFFFAOYSA-N	101.93	Pred	-5.97	Pred	N		2	2	0	0	0	2	1	0	0	1	0	0	0	0	0	-21.234	-20.759	3.293	27.67	52.173	76.697	101.19	125.61	149.95	174.195	198.338	222.382	246.332	270.179
ClC1C(Cl)(F)N1	6716	129.943	C2H2Cl2FN	2,3-dichloro-2-fluoroaziridine	8	6	InChI=1S/C2H2Cl2FN/c3-1-2(4,5)6-1/h1,6H	InChIKey=FXBZSVFJPBHLMF-UHFFFAOYSA-N	114.83	Pred	-2.21	Pred	N		2	2	0	0	0	2	1	0	0	1	0	0	0	0	0	-34.973	-34.499	-10.486	13.844	38.311	62.8	87.254	111.636	135.939	160.144	184.25	208.258	232.174	255.985
NCOC(Cl)Cl	6717	129.968	C2H5Cl2NO	(dichloromethoxy)methanamine	11	6	InChI=1S/C2H5Cl2NO/c3-2(4)6-1-5/h2H,1,5H2	InChIKey=HQHRVWBJHDIBHW-UHFFFAOYSA-N	150.52	Pred	-18.15	Pred	N		2	5	0	0	0	2	0	0	0	1	1	0	0	0	0	-135.755	-134.989	-96.066	-56.349	-16.225	24.071	64.389	104.655	144.804	184.805	224.634	264.286	303.762	343.056
NCC(Cl)(Cl)O	6718	129.968	C2H5Cl2NO	2-amino-1,1-dichloroethan-1-ol	11	6	InChI=1S/C2H5Cl2NO/c3-2(4,6)1-5/h6H,1,5H2	InChIKey=CRJLDOXCBGMESE-UHFFFAOYSA-N	159.94	Pred	12.6	Pred	N		2	5	0	0	0	2	0	0	0	1	1	0	0	0	0	-164.478	-163.679	-123.183	-82.019	-40.532	1.071	42.667	84.184	125.563	166.794	207.838	248.7	289.386	329.877
NC(Cl)C(O)(Cl)	6719	129.968	C2H5Cl2NO	2-amino-1,2-dichloroethan-1-ol	11	6	InChI=1S/C2H5Cl2NO/c3-1(5)2(4)6/h1-2,6H,5H2	InChIKey=FOZWKVPHFVHMQE-UHFFFAOYSA-N	188.32	Pred	4.68	Pred	N		2	5	0	0	0	2	0	0	0	1	1	0	0	0	0	-193.35	-192.541	-151.42	-109.579	-67.397	-25.079	17.239	59.481	101.591	143.547	185.322	226.92	268.329	309.555
NC(Cl)(Cl)C(O)	6720	129.968	C2H5Cl2NO	2-amino-2,2-dichloroethan-1-ol	11	6	InChI=1S/C2H5Cl2NO/c3-2(4,5)1-6/h6H,1,5H2	InChIKey=MNWKYWYIFCQZLM-UHFFFAOYSA-N	176.77	Pred	17.52	Pred	N		2	5	0	0	0	2	0	0	0	1	1	0	0	0	0	-172.216	-171.409	-130.524	-88.981	-47.124	-5.161	36.791	78.658	120.392	161.964	203.359	244.566	285.591	326.423
NC(Cl)OC(Cl)	6721	129.968	C2H5Cl2NO	chloro(chloromethoxy)methanamine	11	6	InChI=1S/C2H5Cl2NO/c3-1-6-2(4)5/h2H,1,5H2	InChIKey=MYTQDGLPLKEXKB-UHFFFAOYSA-N	162.42	Pred	-14.68	Pred	N		2	5	0	0	0	2	0	0	0	1	1	0	0	0	0	-134.418	-133.639	-94.068	-53.699	-12.935	27.989	68.938	109.82	150.583	191.198	231.632	271.897	311.97	351.867
NC(Cl)(OC)Cl	6722	129.968	C2H5Cl2NO	dichloro(methoxy)methanamine	11	6	InChI=1S/C2H5Cl2NO/c1-6-2(3,4)5/h5H2,1H3	InChIKey=BPRUSJSPLRKQRF-UHFFFAOYSA-N	116.79	Pred	-19.29	Pred	N		2	5	0	0	0	2	0	0	0	1	1	0	0	0	0	-153.014	-152.206	-111.433	-70.007	-28.268	13.579	55.419	97.166	138.783	180.237	221.512	262.596	303.501	344.223
ClC(Cl)(C)NO	6723	129.968	C2H5Cl2NO	N-(1,1-dichloroethyl)hydroxylamine	11	6	InChI=1S/C2H5Cl2NO/c1-2(3,4)5-6/h5-6H,1H3	InChIKey=JGQHGYZURIXAAI-UHFFFAOYSA-N	175.79	Pred	1.93	Pred	N		2	5	0	0	0	2	0	0	0	1	1	0	0	0	0	-76.268	-75.47	-34.986	6.185	47.689	89.318	130.947	172.491	213.91	255.164	296.248	337.139	377.854	418.381
ClC(Cl)N(O)C	6724	129.968	C2H5Cl2NO	N-(dichloromethyl)-N-methylhydroxylamine	11	6	InChI=1S/C2H5Cl2NO/c1-5(6)2(3)4/h2,6H,1H3	InChIKey=CSYXVNMACGYLMT-UHFFFAOYSA-N	249.91	Pred	27.85	Pred	N		2	5	0	0	0	2	0	0	0	1	1	0	0	0	0	-30.2	-29.399	11.216	52.571	94.291	136.146	177.997	219.773	261.417	302.896	344.201	385.319	426.251	467
ClC(Cl)NOC	6725	129.968	C2H5Cl2NO	N-(dichloromethyl)-O-methylhydroxylamine	11	6	InChI=1S/C2H5Cl2NO/c1-6-5-2(3)4/h2,5H,1H3	InChIKey=QXLLLXLGGOWMJI-UHFFFAOYSA-N	133	Pred	-38.57	Pred	N		2	5	0	0	0	2	0	0	0	1	1	0	0	0	0	-19.509	-18.732	20.92	61.384	102.254	143.292	184.353	225.348	266.221	306.939	347.485	387.848	428.026	468.025
ClCNOCCl	6726	129.968	C2H5Cl2NO	N,O-bis(chloromethyl)hydroxylamine	11	6	InChI=1S/C2H5Cl2NO/c3-1-5-6-2-4/h5H,1-2H2	InChIKey=AFQDTHMVIMCTKI-UHFFFAOYSA-N	170.26	Pred	-20.19	Pred	N		2	5	0	0	0	2	0	0	0	1	1	0	0	0	0	-41.592	-40.8	-0.468	40.758	82.439	124.319	166.238	208.106	249.855	291.463	332.891	374.146	415.218	456.107
NOC(Cl)(C)Cl	6727	129.968	C2H5Cl2NO	O-(1,1-dichloroethyl)hydroxylamine	11	6	InChI=1S/C2H5Cl2NO/c1-2(3,4)6-5/h5H2,1H3	InChIKey=LHCOIBVLTPWEJB-UHFFFAOYSA-N	116.79	Pred	-19.29	Pred	N		2	5	0	0	0	2	0	0	0	1	1	0	0	0	0	-58.791	-57.987	-17.345	23.998	65.681	107.499	149.321	191.067	232.69	274.157	315.444	356.551	397.478	438.212
NOC(CCl)Cl	6728	129.968	C2H5Cl2NO	O-(1,2-dichloroethyl)hydroxylamine	11	6	InChI=1S/C2H5Cl2NO/c3-1-2(4)6-5/h2H,1,5H2	InChIKey=ZHQYSVOZGHJXGC-UHFFFAOYSA-N	162.42	Pred	-14.68	Pred	N		2	5	0	0	0	2	0	0	0	1	1	0	0	0	0	-46.784	-46	-6.128	34.578	75.712	117.031	158.391	199.695	240.889	281.936	322.817	363.527	404.053	444.395
NOCC(Cl)Cl	6729	129.968	C2H5Cl2NO	O-(2,2-dichloroethyl)hydroxylamine	11	6	InChI=1S/C2H5Cl2NO/c3-2(4)1-6-5/h2H,1,5H2	InChIKey=HYWCUGBDGQSGIR-UHFFFAOYSA-N	150.52	Pred	-18.15	Pred	N		2	5	0	0	0	2	0	0	0	1	1	0	0	0	0	-21.625	-20.85	18.571	58.828	99.518	140.401	181.325	222.197	262.964	303.581	344.039	384.32	424.423	464.35
CNOC(Cl)Cl	6730	129.968	C2H5Cl2NO	O-(dichloromethyl)-N-methylhydroxylamine	11	6	InChI=1S/C2H5Cl2NO/c1-5-6-2(3)4/h2,5H,1H3	InChIKey=PFPIOCPOAIQALZ-UHFFFAOYSA-N	133	Pred	-38.57	Pred	N		2	5	0	0	0	2	0	0	0	1	1	0	0	0	0	-26.497	-25.73	13.328	53.216	93.52	134.002	174.517	214.967	255.305	295.491	335.504	375.339	414.995	454.458
CSSC(F)(F)	6731	130.171	C2H4F2S2	1-(difluoromethyl)-2-methyldisulfane	10	6	InChI=1S/C2H4F2S2/c1-5-6-2(3)4/h2H,1H3	InChIKey=AJNXKVOUOAQPAE-UHFFFAOYSA-N	103.97	Pred	-79.42	Pred	N		2	4	0	0	0	0	2	0	0	0	0	0	2	0	0	-406.512	-406.187	-389.232	-370.15	-350.009	-329.239	-308.069	-284.483	-250.981	-217.613	-184.388	-151.317	-118.388	-85.602
C(F)SSC(F)	6732	130.171	C2H4F2S2	1,2-bis(fluoromethyl)disulfane	10	6	InChI=1S/C2H4F2S2/c3-1-5-6-2-4/h1-2H2	InChIKey=HUZXQBKHOXCJNB-UHFFFAOYSA-N	118.2	Pred	-67.76	Pred	N		2	4	0	0	0	0	2	0	0	0	0	0	2	0	0	-355.126	-354.785	-337.073	-317.159	-296.13	-274.439	-252.323	-227.777	-193.302	-158.944	-124.734	-90.667	-56.743	-22.96
OS(=S)(=S)O	6733	130.194	H2O2S3	sulfurodithioic O,O-acid	7	5	InChI=1S/H2O2S3/c1-5(2,3)4/h(H2,1,2,3,4)	InChIKey=HOBBGWUQJYXTQU-UHFFFAOYSA-N	574.95	Pred	232.17	Pred	N		0	2	0	0	0	0	0	0	0	0	2	0	3	0	0	-226.509	-226.221	-211.211	-193.748	-175.162	-155.928	-136.269	-113.063	-75.014	-37.152	0.524	38.034	75.376	112.573
PC(Cl)=C(F)F	6734	130.459	C2H2ClF2P	(1-chloro-2,2-difluorovinyl)phosphane	8	6	InChI=1S/C2H2ClF2P/c3-1(6)2(4)5/h6H2	InChIKey=JCPGTTRMJUDZBE-UHFFFAOYSA-N	71.3	Pred	-101.71	Pred	N		2	2	0	0	0	1	2	0	0	0	0	1	0	0	0	-284.959	-284.662	-269.286	-253.512	-237.532	-221.441	-205.299	-189.142	-172.998	-156.881	-139.728	-118.478	-97.043	-75.858
PC(F)=C(Cl)F	6735	130.459	C2H2ClF2P	(2-chloro-1,2-difluorovinyl)phosphane	8	6	InChI=1S/C2H2ClF2P/c3-1(4)2(5)6/h6H2	InChIKey=AONPDFNTAFAZHE-UHFFFAOYSA-N	71.3	Pred	-101.71	Pred	N		2	2	0	0	0	1	2	0	0	0	0	1	0	0	0	-290.59	-290.283	-274.353	-258.033	-241.508	-224.876	-208.193	-191.5	-174.815	-158.168	-140.478	-118.697	-96.728	-75.009
FC1C(F)(Cl)P1	6736	130.459	C2H2ClF2P	2-chloro-2,3-difluorophosphirane	8	6	InChI=1S/C2H2ClF2P/c3-2(5)1(4)6-2/h1,6H	InChIKey=USMPPUQXHZYKHY-UHFFFAOYSA-N	38.67	Pred	-82.36	Pred	N		2	2	0	0	0	1	2	0	0	0	0	1	0	0	0	-204.773	-204.429	-186.792	-168.707	-150.398	-131.975	-113.509	-95.03	-76.567	-58.135	-38.665	-15.104	8.639	32.137
ClC1C(F)(F)P1	6737	130.459	C2H2ClF2P	3-chloro-2,2-difluorophosphirane	8	6	InChI=1S/C2H2ClF2P/c3-1-2(4,5)6-1/h1,6H	InChIKey=BQVUXXKVKACKOP-UHFFFAOYSA-N	52.81	Pred	-78.23	Pred	N		2	2	0	0	0	1	2	0	0	0	0	1	0	0	0	-222.227	-221.892	-204.567	-186.786	-168.777	-150.648	-132.469	-114.281	-96.104	-77.955	-58.765	-35.488	-12.02	11.199
O=P(O)(CCl)O	6738	130.464	CH4ClO3P	(chloromethyl)phosphonic acid	10	6	InChI=1S/CH4ClO3P/c2-1-6(3,4)5/h1H2,(H2,3,4,5)	InChIKey=MOFCYHDQWIZKMY-UHFFFAOYSA-N	292.26	Pred	24.04	Pred	N		1	4	0	0	0	1	0	0	0	0	3	1	0	0	0	-769.314	-768.606	-732.701	-696.19	-659.434	-622.611	-585.814	-549.113	-512.535	-476.104	-438.749	-397.42	-356.019	-314.981
ClC(POC)F	6744	130.483	C2H5ClFOP	(chlorofluoromethyl)(methoxy)phosphane	11	6	InChI=1S/C2H5ClFOP/c1-5-6-2(3)4/h2,6H,1H3	InChIKey=SMWDZXZCMBPTIC-UHFFFAOYSA-N	80.01	Pred	-87.53	Pred	N		2	5	0	0	0	1	1	0	0	0	1	1	0	0	0	-364.88	-364.261	-332.485	-299.792	-266.622	-233.211	-199.71	-166.211	-132.778	-99.436	-65.138	-26.837	11.555	49.611
O=P(C)C(Cl)F	6745	130.483	C2H5ClFOP	(chlorofluoromethyl)(methyl)phosphine oxide	11	6	InChI=1S/C2H5ClFOP/c1-6(5)2(3)4/h2,6H,1H3	InChIKey=ORRMCGWQGIBMDA-UHFFFAOYSA-N	121.15	Pred	-69.14	Pred	N		2	5	0	0	0	1	1	0	0	0	1	1	0	0	0	-443.788	-443.142	-409.892	-375.677	-340.951	-305.964	-270.869	-235.768	-200.721	-165.753	-129.826	-89.89	-49.853	-10.162
O=P(CCl)CF	6747	130.483	C2H5ClFOP	(chloromethyl)(fluoromethyl)phosphine oxide	11	6	InChI=1S/C2H5ClFOP/c3-1-6(5)2-4/h6H,1-2H2	InChIKey=FXQPCWSYIQJNMS-UHFFFAOYSA-N	147.22	Pred	-54.02	Pred	N		2	5	0	0	0	1	1	0	0	0	1	1	0	0	0	-420.647	-419.988	-386.235	-351.433	-316.072	-280.416	-244.639	-208.834	-173.071	-137.39	-100.736	-60.078	-19.31	21.122
FC1C(Cl)(F)S1	6748	130.537	C2HClF2S	2-chloro-2,3-difluorothiirane	7	6	InChI=1S/C2HClF2S/c3-2(5)1(4)6-2/h1H	InChIKey=KOXALVWESKPLPG-UHFFFAOYSA-N	68.87	Pred	-44.08	Pred	N		2	1	0	0	0	1	2	0	0	0	0	0	1	0	0	-255.842	-255.649	-245.727	-234.913	-223.68	-212.203	-200.569	-187.751	-169.984	-152.287	-134.66	-117.095	-99.597	-82.145
ClC1C(F)(F)S1	6749	130.537	C2HClF2S	3-chloro-2,2-difluorothiirane	7	6	InChI=1S/C2HClF2S/c3-1-2(4,5)6-1/h1H	InChIKey=PGTOLKGMWMJFLI-UHFFFAOYSA-N	82.43	Pred	-40.12	Pred	N		2	1	0	0	0	1	2	0	0	0	0	0	1	0	0	-279.322	-279.128	-269.167	-258.306	-247.024	-235.5	-223.818	-210.957	-193.142	-175.392	-157.716	-140.102	-122.553	-105.06
F[Si](C)(CCl)F	6750	130.594	C2H5ClF2Si	(chloromethyl)difluoro(methyl)silane	11	6	InChI=1S/C2H5ClF2Si/c1-6(4,5)2-3/h2H2,1H3	InChIKey=IGWTVVLXPBAHMC-UHFFFAOYSA-N	42.13	Pred	-105.48	Pred	N		2	5	0	0	0	1	2	0	0	0	0	0	0	0	1	-841.67	-841.091	-811.677	-781.595	-751.174	-720.601	-689.991	-659.412	-628.911	-598.506	-568.225	-538.067	-508.031	-478.119
O=PC(Cl)Cl	6754	130.892	CHCl2OP	(dichloromethyl)(oxo)phosphane	6	5	InChI=1S/CHCl2OP/c2-1(3)5-4/h1H	InChIKey=GIWIEXXLVIFJMV-UHFFFAOYSA-N	146.75	Pred	-44.45	Pred	N		1	1	0	0	0	2	0	0	0	0	1	1	0	0	0	-254.432	-254.236	-244.316	-234.461	-224.865	-215.598	-206.702	-198.18	-190.037	-182.263	-173.766	-161.482	-149.298	-137.634
C(Br)(F)(F)	6755	130.92	CHBrF2	bromodifluoromethane	5	4	InChI=1S/CHBrF2/c2-1(3)4/h1H	InChIKey=GRCDJFHYVYUNHM-UHFFFAOYSA-N	-15.5	Exp	-145	Exp	N		1	1	0	0	1	0	2	0	0	0	0	0	0	0	0	-408.398	-408.289	-399.419	-388.804	-378.02	-367.144	-356.212	-345.256	-334.294	-323.335	-312.386	-301.459	-290.542	-279.651
C(=O)C(Cl)(Cl)(F)	6756	130.927	C2HCl2FO	2,2-dichloro-2-fluoroacetaldehyde	7	6	InChI=1S/C2HCl2FO/c3-2(4,5)1-6/h1H	InChIKey=LAVNLOJEYZYMFK-UHFFFAOYSA-N	91.56	Pred	-58.11	Pred	N		2	1	0	0	0	2	1	0	0	0	1	0	0	0	0	-357.923	-357.591	-340.923	-324.243	-307.601	-291.019	-274.501	-258.06	-241.7	-225.406	-209.197	-193.051	-176.973	-160.959
FC1C(Cl)(Cl)O1	6757	130.927	C2HCl2FO	2,2-dichloro-3-fluorooxirane	7	6	InChI=1S/C2HCl2FO/c3-2(4)1(5)6-2/h1H	InChIKey=JOBNUBBKSYRYIZ-UHFFFAOYSA-N	68.95	Pred	-54.83	Pred	N		2	1	0	0	0	2	1	0	0	0	1	0	0	0	0	-234.813	-234.458	-216.708	-198.857	-180.994	-163.171	-145.404	-127.713	-110.091	-92.538	-75.066	-57.664	-40.33	-23.054
ClC1C(Cl)(F)O1	6758	130.927	C2HCl2FO	2,3-dichloro-2-fluorooxirane	7	6	InChI=1S/C2HCl2FO/c3-1-2(4,5)6-1/h1H	InChIKey=ZSICBYRCPUVVHX-UHFFFAOYSA-N	82.51	Pred	-50.87	Pred	N		2	1	0	0	0	2	1	0	0	0	1	0	0	0	0	-248.221	-247.868	-230.184	-212.398	-194.603	-176.845	-159.144	-141.514	-123.958	-106.473	-89.065	-71.728	-54.451	-37.244
ClC(C)(P)Cl	6759	130.936	C2H5Cl2P	(1,1-dichloroethyl)phosphane	10	5	InChI=1S/C2H5Cl2P/c1-2(3,4)5/h5H2,1H3	InChIKey=PROKAKKREHUXMM-UHFFFAOYSA-N	89.12	Pred	-64.43	Pred	N		2	5	0	0	0	2	0	0	0	0	0	1	0	0	0	13.091	13.611	40.351	67.931	95.976	124.255	152.643	181.054	209.435	237.748	267.045	300.384	333.848	366.99
ClC(P)CCl	6760	130.936	C2H5Cl2P	(1,2-dichloroethyl)phosphane	10	5	InChI=1S/C2H5Cl2P/c3-1-2(4)5/h2H,1,5H2	InChIKey=IBZACBZNZVBALS-UHFFFAOYSA-N	136.87	Pred	-59.2	Pred	N		2	5	0	0	0	2	0	0	0	0	0	1	0	0	0	-14.048	-13.546	12.226	38.966	66.235	93.794	121.491	149.235	176.953	204.62	233.28	265.975	298.803	331.32
ClC(Cl)CP	6761	130.936	C2H5Cl2P	(2,2-dichloroethyl)phosphane	10	5	InChI=1S/C2H5Cl2P/c3-2(4)1-5/h2H,1,5H2	InChIKey=AJZYRHXRWZWBAH-UHFFFAOYSA-N	124.4	Pred	-62.84	Pred	N		2	5	0	0	0	2	0	0	0	0	0	1	0	0	0	-44.795	-44.279	-17.643	9.978	38.133	66.59	95.183	123.83	152.453	181.019	210.583	244.186	277.914	311.336
CPC(Cl)Cl	6762	130.936	C2H5Cl2P	(dichloromethyl)(methyl)phosphane	10	5	InChI=1S/C2H5Cl2P/c1-5-2(3)4/h2,5H,1H3	InChIKey=OPEBTELFKZTHOJ-UHFFFAOYSA-N	104.23	Pred	-76.91	Pred	N		2	5	0	0	0	2	0	0	0	0	0	1	0	0	0	19.82	20.315	45.659	71.877	98.566	125.504	152.55	179.625	206.672	233.66	261.631	293.642	325.777	357.612
ClCPCCl	6763	130.936	C2H5Cl2P	bis(chloromethyl)phosphane	10	5	InChI=1S/C2H5Cl2P/c3-1-5-2-4/h5H,1-2H2	InChIKey=MZPXNZTWCDITTG-UHFFFAOYSA-N	143.37	Pred	-57.98	Pred	N		2	5	0	0	0	2	0	0	0	0	0	1	0	0	0	38.256	38.769	65.367	92.924	121.001	149.367	177.861	206.405	234.929	263.399	292.866	326.378	360.019	393.349
OCOC(Cl)(Cl)	6764	130.952	C2H4Cl2O2	(dichloromethoxy)methanol	10	6	InChI=1S/C2H4Cl2O2/c3-2(4)6-1-5/h2,5H,1H2	InChIKey=DAQUKSHTVZJLNR-UHFFFAOYSA-N	174.08	Pred	-22.49	Pred	N		2	4	0	0	0	2	0	0	0	0	2	0	0	0	0	-373.143	-372.456	-337.851	-302.675	-267.236	-231.716	-196.215	-160.795	-125.503	-90.344	-55.34	-20.501	14.186	48.716
OC(Cl)OC(Cl)	6765	130.952	C2H4Cl2O2	chloro(chloromethoxy)methanol	10	6	InChI=1S/C2H4Cl2O2/c3-1-6-2(4)5/h2,5H,1H2	InChIKey=VARLZBHXIYRFRH-UHFFFAOYSA-N	178.74	Pred	-21.13	Pred	N		2	4	0	0	0	2	0	0	0	0	2	0	0	0	0	-371.752	-371.081	-337.014	-302.388	-267.498	-232.538	-197.592	-162.734	-127.999	-93.404	-58.97	-24.69	9.429	43.394
OC(Cl)(OC)Cl	6766	130.952	C2H4Cl2O2	dichloro(methoxy)methanol	10	6	InChI=1S/C2H4Cl2O2/c1-6-2(3,4)5/h5H,1H3	InChIKey=FZWYFHWYGZSNBQ-UHFFFAOYSA-N	123.84	Pred	-28.45	Pred	N		2	4	0	0	0	2	0	0	0	0	2	0	0	0	0	-381.216	-380.543	-346.401	-311.83	-277.077	-242.291	-207.563	-172.931	-138.435	-104.088	-69.907	-35.887	-2.032	31.667
C(CC(Cl)(Cl)F)	6767	130.971	C3H5Cl2F	1,1-dichloro-1-fluoropropane	11	6	InChI=1S/C3H5Cl2F/c1-2-3(4,5)6/h2H2,1H3	InChIKey=JXGAPNVPOVVXPV-UHFFFAOYSA-N	53.13	Pred	-84.69	Pred	N		3	5	0	0	0	2	1	0	0	0	0	0	0	0	0	-277.004	-276.361	-243.718	-210.303	-176.458	-142.383	-108.224	-74.058	-39.943	-5.909	28.004	61.805	95.469	129.009
C(C(F)C(Cl)Cl)	6768	130.971	C3H5Cl2F	1,1-dichloro-2-fluoropropane	11	6	InChI=1S/C3H5Cl2F/c1-2(6)3(4)5/h2-3H,1H3	InChIKey=ZKABTZBRCRQCTI-UHFFFAOYSA-N	75.47	Pred	-94.38	Pred	N		3	5	0	0	0	2	1	0	0	0	0	0	0	0	0	-242.949	-242.31	-209.872	-176.605	-142.873	-108.894	-74.816	-40.721	-6.673	27.286	61.136	94.872	128.481	161.95
C(F)(CC(Cl)Cl)	6769	130.971	C3H5Cl2F	1,1-dichloro-3-fluoropropane	11	6	InChI=1S/C3H5Cl2F/c4-3(5)1-2-6/h3H,1-2H2	InChIKey=BNKPCLIGZGAELP-UHFFFAOYSA-N	90.33	Pred	-82.54	Pred	N		3	5	0	0	0	2	1	0	0	0	0	0	0	0	0	-229.772	-229.129	-196.472	-162.898	-128.802	-94.418	-59.907	-25.365	9.144	43.58	77.911	112.131	146.225	180.194
C(C(Cl)C(Cl)F)	6770	130.971	C3H5Cl2F	1,2-dichloro-1-fluoropropane	11	6	InChI=1S/C3H5Cl2F/c1-2(4)3(5)6/h2-3H,1H3	InChIKey=PYMJGCQWFJBCCD-UHFFFAOYSA-N	75.47	Pred	-94.38	Pred	N		3	5	0	0	0	2	1	0	0	0	0	0	0	0	0	-265.859	-265.22	-232.759	-199.474	-165.725	-131.73	-97.64	-63.531	-29.474	4.504	38.367	72.115	105.732	139.225
C(C(Cl)(F)CCl)	6771	130.971	C3H5Cl2F	1,2-dichloro-2-fluoropropane	11	6	InChI=1S/C3H5Cl2F/c1-3(5,6)2-4/h2H2,1H3	InChIKey=OTKOPXLUNRNYCD-UHFFFAOYSA-N	88.6	Exp	-91.7	Exp	N		3	5	0	0	0	2	1	0	0	0	0	0	0	0	0	-284.751	-284.114	-251.607	-218.33	-184.621	-150.693	-116.679	-82.664	-48.706	-14.839	18.912	52.539	86.039	119.403
C(Cl)(C(Cl)CF)	6772	130.971	C3H5Cl2F	1,2-dichloro-3-fluoropropane	11	6	InChI=1S/C3H5Cl2F/c4-1-3(5)2-6/h3H,1-2H2	InChIKey=GSUYOAATQQUQDM-UHFFFAOYSA-N	103.51	Pred	-78.69	Pred	N		3	5	0	0	0	2	1	0	0	0	0	0	0	0	0	-234.807	-234.179	-202.276	-169.454	-136.113	-102.489	-68.741	-34.967	-1.227	32.432	65.995	99.435	132.752	165.943
C(Cl)(CC(Cl)F)	6773	130.971	C3H5Cl2F	1,3-dichloro-1-fluoropropane	11	6	InChI=1S/C3H5Cl2F/c4-2-1-3(5)6/h3H,1-2H2	InChIKey=YPJGJFSXWRJKBC-UHFFFAOYSA-N	103.51	Pred	-78.69	Pred	N		3	5	0	0	0	2	1	0	0	0	0	0	0	0	0	-259.81	-259.174	-226.595	-193.113	-159.111	-124.83	-90.428	-56.003	-21.611	12.704	46.909	81.005	114.979	148.822
C(Cl)(C(F)CCl)	6774	130.971	C3H5Cl2F	1,3-dichloro-2-fluoropropane	11	6	InChI=1S/C3H5Cl2F/c4-1-3(6)2-5/h3H,1-2H2	InChIKey=VWHNBEKOOBPTLK-UHFFFAOYSA-N	116.42	Pred	-74.92	Pred	N		3	5	0	0	0	2	1	0	0	0	0	0	0	0	0	-243.485	-242.852	-210.53	-177.288	-143.535	-109.504	-75.35	-41.178	-7.044	27.019	60.97	94.807	128.523	162.103
C(C(Cl)(Cl)CF)	6775	130.971	C3H5Cl2F	2,2-dichloro-1-fluoropropane	11	6	InChI=1S/C3H5Cl2F/c1-3(4,5)2-6/h2H2,1H3	InChIKey=ZLXNGWZTTFCWSA-UHFFFAOYSA-N	53.13	Pred	-84.69	Pred	N		3	5	0	0	0	2	1	0	0	0	0	0	0	0	0	-248.774	-248.132	-215.477	-182.056	-148.2	-114.116	-79.944	-45.767	-11.639	22.397	56.316	90.117	123.792	157.328
BrC=CC#C	6776	130.972	C4H3Br	1-bromobut-1-en-3-yne	8	5	InChI=1S/C4H3Br/c1-2-3-4-5/h1,3-4H	InChIKey=YWVQQXVWCAYPKY-UHFFFAOYSA-N	117.57	Pred	-40.82	Pred	N		4	3	0	0	1	0	0	0	0	0	0	0	0	0	0	293.578	293.544	295.312	298.927	302.81	306.902	311.147	315.501	319.943	324.441	328.978	333.541	338.132	342.731
C=C(C#C)Br	6777	130.972	C4H3Br	2-bromobut-1-en-3-yne	8	5	InChI=1S/C4H3Br/c1-3-4(2)5/h1H,2H2	InChIKey=PZQAKMYBFJQPLM-UHFFFAOYSA-N	102.06	Pred	-50.67	Pred	N		4	3	0	0	1	0	0	0	0	0	0	0	0	0	0	292.089	292.055	293.768	297.279	301.026	304.952	309.021	313.188	317.428	321.723	326.05	330.405	334.775	339.155
C=CC#CBr	6778	130.972	C4H3Br	4-bromobut-1-en-3-yne	8	5	InChI=1S/C4H3Br/c1-2-3-4-5/h2H,1H2	InChIKey=SCRCAFCBDMFEHB-UHFFFAOYSA-N	117.34	Pred	-9.66	Pred	N		4	3	0	0	1	0	0	0	0	0	0	0	0	0	0	310.18	310.147	311.807	315.31	319.096	323.096	327.258	331.538	335.914	340.347	344.827	349.332	353.869	358.42
CSC(Cl)Cl	6780	131.014	C2H4Cl2S	(dichloromethyl)(methyl)sulfane	9	5	InChI=1S/C2H4Cl2S/c1-5-2(3)4/h2H,1H3	InChIKey=VTGKWDAJXFMXGS-UHFFFAOYSA-N	132.04	Pred	-59.09	Pred	N		2	4	0	0	0	2	0	0	0	0	0	0	1	0	0	-12.704	-12.339	6.554	26.733	47.554	68.742	90.137	112.729	140.25	167.671	194.968	222.153	249.212	276.156
SC(Cl)(C)Cl	6781	131.014	C2H4Cl2S	1,1-dichloroethane-1-thiol	9	5	InChI=1S/C2H4Cl2S/c1-2(3,4)5/h5H,1H3	InChIKey=IUVPBCAVJPLXLO-UHFFFAOYSA-N	111.53	Pred	-55.34	Pred	N		2	4	0	0	0	2	0	0	0	0	0	0	1	0	0	-42.47	-42.1	-22.999	-2.691	18.213	39.451	60.87	83.48	111.012	138.424	165.717	192.884	219.929	246.853
SC(CCl)Cl	6782	131.014	C2H4Cl2S	1,2-dichloroethane-1-thiol	9	5	InChI=1S/C2H4Cl2S/c3-1-2(4)5/h2,5H,1H2	InChIKey=BEKKOVOOPKCBGT-UHFFFAOYSA-N	157.56	Pred	-50.61	Pred	N		2	4	0	0	0	2	0	0	0	0	0	0	1	0	0	-33.557	-33.189	-14.108	6.307	27.398	48.87	70.562	93.459	121.285	149.015	176.62	204.112	231.48	258.726
SCC(Cl)Cl	6783	131.014	C2H4Cl2S	2,2-dichloroethane-1-thiol	9	5	InChI=1S/C2H4Cl2S/c3-2(4)1-5/h2,5H,1H2	InChIKey=FHVNWAANLDDQGX-UHFFFAOYSA-N	145.55	Pred	-54.12	Pred	N		2	4	0	0	0	2	0	0	0	0	0	0	1	0	0	-33.548	-33.179	-14.083	6.349	27.451	48.932	70.633	93.533	121.36	149.093	176.704	204.198	231.569	258.815
C(Cl)SC(Cl)	6784	131.014	C2H4Cl2S	bis(chloromethyl)sulfane	9	5	InChI=1S/C2H4Cl2S/c3-1-5-2-4/h1-2H2	InChIKey=KRIFIIWBVJKVST-UHFFFAOYSA-N	169.36	Pred	-40.7	Pred	N		2	4	0	0	0	2	0	0	0	0	0	0	1	0	0	-11.212	-10.846	7.965	28.131	48.969	70.188	91.624	114.261	141.828	169.293	196.646	223.873	250.98	277.97
ClC=C(Cl)Cl	6786	131.38	C2HCl3	1,1,2-trichloroethene	6	5	InChI=1S/C2HCl3/c3-1-2(4)5/h1H	InChIKey=XSTXAVWGXDQKEL-UHFFFAOYSA-N	87.2	Exp	-84.7	Exp	Y	(Kladi et al. 2004)	2	1	0	0	0	3	0	0	0	0	0	0	0	0	0	14.997	15.167	23.728	32.322	40.921	49.507	58.073	66.614	75.129	83.613	92.064	100.486	108.881	117.249
CNC(Cl)(Cl)(F)	6788	131.959	C2H4Cl2FN	1,1-dichloro-1-fluoro-N-methylmethanamine	10	6	InChI=1S/C2H4Cl2FN/c1-6-2(3,4)5/h6H,1H3	InChIKey=FOXLFMILTKWFSL-UHFFFAOYSA-N	75.16	Pred	-57.56	Pred	N		2	4	0	0	0	2	1	0	0	1	0	0	0	0	0	-192.069	-191.375	-156.175	-120.379	-84.282	-48.072	-11.852	24.315	60.375	96.311	132.099	167.742	203.234	238.577
NC(Cl)(Cl)(CF)	6789	131.959	C2H4Cl2FN	1,1-dichloro-2-fluoroethan-1-amine	10	6	InChI=1S/C2H4Cl2FN/c3-2(4,6)1-5/h1,6H2	InChIKey=GQNXBNZNABXSQA-UHFFFAOYSA-N	94.39	Pred	-36.65	Pred	N		2	4	0	0	0	2	1	0	0	1	0	0	0	0	0	-191.616	-190.912	-155.404	-119.329	-82.967	-46.493	-10.015	26.396	62.707	98.893	134.936	170.828	206.572	242.169
C(F)NC(Cl)(Cl)	6790	131.959	C2H4Cl2FN	1,1-dichloro-N-(fluoromethyl)methanamine	10	6	InChI=1S/C2H4Cl2FN/c3-2(4)6-1-5/h2,6H,1H2	InChIKey=VLCPGIVDDKDNPE-UHFFFAOYSA-N	111.2	Pred	-55.75	Pred	N		2	4	0	0	0	2	1	0	0	1	0	0	0	0	0	-176.054	-175.357	-139.81	-103.523	-66.847	-29.997	6.897	43.757	80.533	117.197	153.719	190.103	226.35	262.443
NC(Cl)(F)(CCl)	6791	131.959	C2H4Cl2FN	1,2-dichloro-1-fluoroethan-1-amine	10	6	InChI=1S/C2H4Cl2FN/c3-1-2(4,5)6/h1,6H2	InChIKey=HGVIVKUZKSASLG-UHFFFAOYSA-N	120.27	Pred	-29.09	Pred	N		2	4	0	0	0	2	1	0	0	1	0	0	0	0	0	-216.644	-215.953	-181.002	-145.458	-109.624	-73.68	-37.734	-1.849	33.929	69.574	105.079	140.434	175.642	210.697
NC(Cl)(C(Cl)F)	6792	131.959	C2H4Cl2FN	1,2-dichloro-2-fluoroethan-1-amine	10	6	InChI=1S/C2H4Cl2FN/c3-1(5)2(4)6/h1-2H,6H2	InChIKey=NTUADBBPKRGCGX-UHFFFAOYSA-N	115.41	Pred	-46.72	Pred	N		2	4	0	0	0	2	1	0	0	1	0	0	0	0	0	-203.242	-202.546	-167.189	-131.178	-94.835	-58.352	-21.845	14.613	50.978	87.224	123.332	159.298	195.118	230.784
C(Cl)NC(Cl)(F)	6793	131.959	C2H4Cl2FN	1-chloro-N-(chloromethyl)-1-fluoromethanamine	10	6	InChI=1S/C2H4Cl2FN/c3-1-6-2(4)5/h2,6H,1H2	InChIKey=ICQJCQAEJQGBQQ-UHFFFAOYSA-N	123.94	Pred	-52.03	Pred	N		2	4	0	0	0	2	1	0	0	1	0	0	0	0	0	-203.059	-202.374	-167.577	-132.065	-96.177	-60.127	-24.034	12.014	47.977	83.824	119.531	155.096	190.514	225.793
NC(F)(C(Cl)Cl)	6794	131.959	C2H4Cl2FN	2,2-dichloro-1-fluoroethan-1-amine	10	6	InChI=1S/C2H4Cl2FN/c3-1(4)2(5)6/h1-2H,6H2	InChIKey=IQNLESTZNWGCLH-UHFFFAOYSA-N	115.41	Pred	-46.72	Pred	N		2	4	0	0	0	2	1	0	0	1	0	0	0	0	0	-189.197	-188.499	-152.875	-116.582	-79.947	-43.166	-6.364	30.397	67.062	103.61	140.02	176.284	212.405	248.379
NC(C(Cl)(Cl)F)	6795	131.959	C2H4Cl2FN	2,2-dichloro-2-fluoroethan-1-amine	10	6	InChI=1S/C2H4Cl2FN/c3-2(4,5)1-6/h1,6H2	InChIKey=PRXIQBKVMMVMRQ-UHFFFAOYSA-N	94.39	Pred	-36.65	Pred	N		2	4	0	0	0	2	1	0	0	1	0	0	0	0	0	-194.442	-193.755	-158.922	-123.502	-87.781	-51.948	-16.098	19.69	55.383	90.951	126.381	161.664	196.799	231.791
O=PC(F)(Cl)F	6799	132.431	CClF2OP	(chlorodifluoromethyl)(oxo)phosphane	6	6	InChI=1S/CClF2OP/c2-1(3,4)6-5	InChIKey=SIRUXEZYBXNAGS-UHFFFAOYSA-N	79.13	Pred	-69.85	Pred	N		1	0	0	0	0	1	2	0	0	0	1	1	0	0	0	-689.108	-688.854	-676.097	-663.577	-651.419	-639.657	-628.297	-617.345	-606.779	-596.59	-585.691	-570.997	-556.403	-542.33
O=P(C(Cl)F)O	6800	132.455	CH3ClFO2P	(chlorofluoromethyl)phosphinic acid	9	6	InChI=1S/CH3ClFO2P/c2-1(3)6(4)5/h1,6H,(H,4,5)	InChIKey=OHIRHKQIVAUQOM-UHFFFAOYSA-N	196.48	Pred	-22.37	Pred	N		1	3	0	0	0	1	1	0	0	0	2	1	0	0	0	-681.801	-681.204	-650.761	-619.728	-588.444	-557.068	-525.695	-494.378	-463.154	-432.039	-399.97	-363.885	-327.703	-291.834
PC(CF)(Cl)F	6802	132.475	C2H4ClF2P	(1-chloro-1,2-difluoroethyl)phosphane	10	6	InChI=1S/C2H4ClF2P/c3-2(5,6)1-4/h1,6H2	InChIKey=KUXHEARXWHVVPY-UHFFFAOYSA-N	54.22	Pred	-88.99	Pred	N		2	4	0	0	0	1	2	0	0	0	0	1	0	0	0	-365.923	-365.366	-336.805	-307.463	-277.711	-247.746	-217.693	-187.631	-157.612	-127.66	-96.723	-61.756	-26.663	8.123
PC(Cl)C(F)F	6803	132.475	C2H4ClF2P	(1-chloro-2,2-difluoroethyl)phosphane	10	6	InChI=1S/C2H4ClF2P/c3-1(6)2(4)5/h1-2H,6H2	InChIKey=RTMDOZWSSVUJFI-UHFFFAOYSA-N	62.85	Pred	-102.68	Pred	N		2	4	0	0	0	1	2	0	0	0	0	1	0	0	0	-370.597	-370.036	-341.207	-311.527	-281.39	-251.012	-220.535	-190.038	-159.57	-129.173	-97.793	-62.363	-26.816	8.427
PC(CCl)(F)F	6804	132.475	C2H4ClF2P	(2-chloro-1,1-difluoroethyl)phosphane	10	6	InChI=1S/C2H4ClF2P/c3-1-2(4,5)6/h1,6H2	InChIKey=KBTVHLAEPWETHJ-UHFFFAOYSA-N	81.69	Pred	-80.97	Pred	N		2	4	0	0	0	1	2	0	0	0	0	1	0	0	0	-434.664	-434.107	-405.514	-376.127	-346.324	-316.307	-286.208	-256.098	-226.032	-196.039	-165.057	-130.041	-94.908	-60.076
PC(F)C(Cl)F	6805	132.475	C2H4ClF2P	(2-chloro-1,2-difluoroethyl)phosphane	10	6	InChI=1S/C2H4ClF2P/c3-1(4)2(5)6/h1-2H,6H2	InChIKey=WUGCRDYJXODFKX-UHFFFAOYSA-N	62.85	Pred	-102.68	Pred	N		2	4	0	0	0	1	2	0	0	0	0	1	0	0	0	-397.467	-396.926	-369.126	-340.473	-311.36	-282.004	-252.542	-223.06	-193.612	-164.227	-133.855	-99.443	-64.904	-30.675
PCC(F)(Cl)F	6806	132.475	C2H4ClF2P	(2-chloro-2,2-difluoroethyl)phosphane	10	6	InChI=1S/C2H4ClF2P/c3-2(4,5)1-6/h1,6H2	InChIKey=ZIKLZDFAFGUJLD-UHFFFAOYSA-N	54.22	Pred	-88.99	Pred	N		2	4	0	0	0	1	2	0	0	0	0	1	0	0	0	-439.493	-438.929	-409.856	-379.967	-349.643	-319.095	-288.455	-257.803	-227.185	-196.634	-165.103	-129.533	-93.838	-58.452
CPC(F)(Cl)F	6807	132.475	C2H4ClF2P	(chlorodifluoromethyl)(methyl)phosphane	10	6	InChI=1S/C2H4ClF2P/c1-6-2(3,4)5/h6H,1H3	InChIKey=OQGWTNDCPJIMBJ-UHFFFAOYSA-N	31.81	Pred	-103.71	Pred	N		2	4	0	0	0	1	2	0	0	0	0	1	0	0	0	-431.158	-430.606	-402.37	-373.426	-344.117	-314.624	-285.062	-255.502	-225.982	-196.543	-166.116	-131.657	-97.073	-62.795
FCPC(Cl)F	6808	132.475	C2H4ClF2P	(chlorofluoromethyl)(fluoromethyl)phosphane	10	6	InChI=1S/C2H4ClF2P/c3-2(5)6-1-4/h2,6H,1H2	InChIKey=CFAGGNABENHFLK-UHFFFAOYSA-N	56.31	Pred	-105.27	Pred	N		2	4	0	0	0	1	2	0	0	0	0	1	0	0	0	-362.292	-361.748	-333.705	-304.833	-275.514	-245.958	-216.301	-186.623	-156.976	-127.386	-96.806	-62.186	-27.439	7.01
ClCPC(F)F	6809	132.475	C2H4ClF2P	(chloromethyl)(difluoromethyl)phosphane	10	6	InChI=1S/C2H4ClF2P/c3-1-6-2(4)5/h2,6H,1H2	InChIKey=UYPNKFOBAGYXTA-UHFFFAOYSA-N	70.16	Pred	-101.23	Pred	N		2	4	0	0	0	1	2	0	0	0	0	1	0	0	0	-375.911	-375.369	-347.369	-318.552	-289.292	-259.805	-230.218	-200.618	-171.039	-141.533	-111.037	-76.493	-41.833	-7.468
CSC(Cl)(F)(F)	6810	132.553	C2H3ClF2S	(chlorodifluoromethyl)(methyl)sulfane	9	6	InChI=1S/C2H3ClF2S/c1-6-2(3,4)5/h1H3	InChIKey=RBTCBTOGIVSSTL-UHFFFAOYSA-N	62.73	Pred	-84.99	Pred	N		2	3	0	0	0	1	2	0	0	0	0	0	1	0	0	-418.156	-417.767	-397.759	-376.646	-355.001	-333.07	-310.982	-287.736	-259.577	-231.541	-203.63	-175.848	-148.186	-120.644
C(F)SC(Cl)(F)	6811	132.553	C2H3ClF2S	(chlorofluoromethyl)(fluoromethyl)sulfane	9	6	InChI=1S/C2H3ClF2S/c3-2(5)6-1-4/h2H,1H2	InChIKey=WHWRSAUZIQCWPB-UHFFFAOYSA-N	86.21	Pred	-86.84	Pred	N		2	3	0	0	0	1	2	0	0	0	0	0	1	0	0	-345.562	-345.164	-324.768	-303.133	-280.884	-258.289	-235.506	-211.534	-182.641	-153.85	-125.182	-96.638	-68.202	-39.885
C(Cl)SC(F)(F)	6812	132.553	C2H3ClF2S	(chloromethyl)(difluoromethyl)sulfane	9	6	InChI=1S/C2H3ClF2S/c3-1-6-2(4)5/h2H,1H2	InChIKey=DUBSNPGZYSURFP-UHFFFAOYSA-N	99.47	Pred	-82.97	Pred	N		2	3	0	0	0	1	2	0	0	0	0	0	1	0	0	-372.701	-372.307	-351.985	-330.426	-308.255	-285.748	-263.049	-239.172	-210.366	-181.669	-153.097	-124.646	-96.31	-68.092
SC(Cl)(F)(CF)	6813	132.553	C2H3ClF2S	1-chloro-1,2-difluoroethane-1-thiol	9	6	InChI=1S/C2H3ClF2S/c3-2(5,6)1-4/h6H,1H2	InChIKey=OENBBPWLTUSANA-UHFFFAOYSA-N	77.8	Pred	-79.56	Pred	N		2	3	0	0	0	1	2	0	0	0	0	0	1	0	0	-391.534	-391.126	-370.196	-348.096	-325.427	-302.442	-279.284	-254.952	-225.707	-196.571	-167.566	-138.69	-109.925	-81.291
SC(Cl)(C(F)F)	6814	132.553	C2H3ClF2S	1-chloro-2,2-difluoroethane-1-thiol	9	6	InChI=1S/C2H3ClF2S/c3-1(6)2(4)5/h1-2,6H	InChIKey=AWMXPLCJCYDDMZ-UHFFFAOYSA-N	86.14	Pred	-93.33	Pred	N		2	3	0	0	0	1	2	0	0	0	0	0	1	0	0	-404.2	-403.795	-383.016	-361.012	-338.41	-315.473	-292.349	-268.051	-238.829	-209.718	-180.733	-151.872	-123.128	-94.5
SC(F)(F)(CCl)	6815	132.553	C2H3ClF2S	2-chloro-1,1-difluoroethane-1-thiol	9	6	InChI=1S/C2H3ClF2S/c3-1-2(4,5)6/h6H,1H2	InChIKey=JPWRDGOWWRCGID-UHFFFAOYSA-N	104.35	Pred	-71.81	Pred	N		2	3	0	0	0	1	2	0	0	0	0	0	1	0	0	-430.019	-429.603	-408.424	-386.062	-363.129	-339.885	-316.473	-291.888	-262.386	-233.008	-203.748	-174.619	-145.609	-116.718
SC(F)(C(Cl)F)	6816	132.553	C2H3ClF2S	2-chloro-1,2-difluoroethane-1-thiol	9	6	InChI=1S/C2H3ClF2S/c3-1(4)2(5)6/h1-2,6H	InChIKey=ONFYCTIGRUIHDK-UHFFFAOYSA-N	86.14	Pred	-93.33	Pred	N		2	3	0	0	0	1	2	0	0	0	0	0	1	0	0	-384.841	-384.445	-364.121	-342.583	-320.451	-297.985	-275.334	-251.509	-222.763	-194.134	-165.624	-137.238	-108.975	-80.828
SC(C(Cl)(F)F)	6817	132.553	C2H3ClF2S	2-chloro-2,2-difluoroethane-1-thiol	9	6	InChI=1S/C2H3ClF2S/c3-2(4,5)1-6/h6H,1H2	InChIKey=PWJIZBSHTDKUKY-UHFFFAOYSA-N	77.8	Pred	-79.56	Pred	N		2	3	0	0	0	1	2	0	0	0	0	0	1	0	0	-441.432	-441.025	-420.166	-398.112	-375.477	-352.518	-329.386	-305.086	-275.868	-246.763	-217.782	-188.926	-160.189	-131.572
F[Si](CCl)(O)F	6818	132.566	CH3ClF2OSi	(chloromethyl)difluorosilanol	9	6	InChI=1S/CH3ClF2OSi/c2-1-6(3,4)5/h5H,1H2	InChIKey=GPFLFIMLZZIZRX-UHFFFAOYSA-N	113.13	Pred	-59.97	Pred	N		1	3	0	0	0	1	2	0	0	0	1	0	0	0	1	-1083.635	-1083.094	-1055.858	-1028.327	-1000.701	-973.088	-945.545	-918.099	-890.773	-863.568	-836.488	-809.531	-782.683	-755.953
C(Cl)(Cl)=C(F)(F)	6826	132.919	C2Cl2F2	1,1-dichloro-2,2-difluoroethene	6	6	InChI=1S/C2Cl2F2/c3-1(4)2(5)6	InChIKey=QDGONURINHVBEW-UHFFFAOYSA-N	19	Exp	-116	Exp	N		2	0	0	0	0	2	2	0	0	0	0	0	0	0	0	-337.533	-337.309	-326.016	-314.834	-303.737	-292.699	-281.715	-270.779	-259.882	-249.017	-238.19	-227.393	-216.625	-205.883
C(Cl)(F)=C(Cl)(F)	6827	132.919	C2Cl2F2	1,2-dichloro-1,2-difluoroethene	6	6	InChI=1S/C2Cl2F2/c3-1(5)2(4)6	InChIKey=UPVJEODAZWTJKZ-UHFFFAOYSA-N	21.1	Exp	-130.5	Exp	N		2	0	0	0	0	2	2	0	0	0	0	0	0	0	0	-326.352	-326.129	-314.874	-303.734	-292.674	-281.679	-270.737	-259.848	-248.995	-238.175	-227.395	-216.646	-205.922	-195.225
OC(Cl)(Cl)(CF)	6828	132.943	C2H3Cl2FO	1,1-dichloro-2-fluoroethan-1-ol	9	6	InChI=1S/C2H3Cl2FO/c3-2(4,6)1-5/h6H,1H2	InChIKey=KLTGAKNEYAKJEH-UHFFFAOYSA-N	101.69	Pred	-45.74	Pred	N		2	3	0	0	0	2	1	0	0	0	1	0	0	0	0	-421.057	-420.473	-391.107	-361.373	-331.492	-301.572	-271.683	-241.874	-212.169	-182.578	-153.11	-123.778	-94.559	-65.465
OC(Cl)(F)(CCl)	6829	132.943	C2H3Cl2FO	1,2-dichloro-1-fluoroethan-1-ol	9	6	InChI=1S/C2H3Cl2FO/c3-1-2(4,5)6/h6H,1H2	InChIKey=FTYOUSOXJIUHFF-UHFFFAOYSA-N	127.27	Pred	-38.27	Pred	N		2	3	0	0	0	2	1	0	0	0	1	0	0	0	0	-468.109	-467.535	-438.57	-409.234	-379.745	-350.222	-320.734	-291.322	-262.019	-232.831	-203.769	-174.838	-146.028	-117.342
OC(Cl)(C(Cl)F)	6830	132.943	C2H3Cl2FO	1,2-dichloro-2-fluoroethan-1-ol	9	6	InChI=1S/C2H3Cl2FO/c3-1(5)2(4)6/h1-2,6H	InChIKey=OIBTVSKUBQBEIL-UHFFFAOYSA-N	133.19	Pred	-52.75	Pred	N		2	3	0	0	0	2	1	0	0	0	1	0	0	0	0	-423.865	-423.298	-394.543	-365.39	-336.067	-306.687	-277.342	-248.063	-218.884	-189.822	-160.879	-132.061	-103.364	-74.795
OC(F)(C(Cl)Cl)	6831	132.943	C2H3Cl2FO	2,2-dichloro-1-fluoroethan-1-ol	9	6	InChI=1S/C2H3Cl2FO/c3-1(4)2(5)6/h1-2,6H	InChIKey=XZRKBWOEZJLTAK-UHFFFAOYSA-N	133.19	Pred	-52.75	Pred	N		2	3	0	0	0	2	1	0	0	0	1	0	0	0	0	-424.72	-424.152	-395.611	-366.66	-337.533	-308.351	-279.193	-250.111	-221.125	-192.252	-163.509	-134.884	-106.383	-78.004
OC(C(Cl)(Cl)F)	6832	132.943	C2H3Cl2FO	2,2-dichloro-2-fluoroethan-1-ol	9	6	InChI=1S/C2H3Cl2FO/c3-2(4,5)1-6/h6H,1H2	InChIKey=LJTFLXOWPJPVCJ-UHFFFAOYSA-N	120.35	Pred	-40.29	Pred	N		2	3	0	0	0	2	1	0	0	0	1	0	0	0	0	-413.449	-412.874	-383.918	-354.615	-325.162	-295.675	-266.224	-236.845	-207.574	-178.415	-149.38	-120.471	-91.688	-63.023
C(Cl)OC(Cl)(F)	6833	132.943	C2H3Cl2FO	chloro(chloromethoxy)fluoromethane	9	6	InChI=1S/C2H3Cl2FO/c3-1-6-2(4)5/h2H,1H2	InChIKey=XVDGIHNDMUCYOY-UHFFFAOYSA-N	104.44	Pred	-72.94	Pred	N		2	3	0	0	0	2	1	0	0	0	1	0	0	0	0	-403.001	-402.432	-373.785	-344.643	-315.262	-285.797	-256.335	-226.929	-197.612	-168.404	-139.317	-110.346	-81.499	-52.776
C(F)OC(Cl)(Cl)	6834	132.943	C2H3Cl2FO	dichloro(fluoromethoxy)methane	9	6	InChI=1S/C2H3Cl2FO/c3-2(4)6-1-5/h2H,1H2	InChIKey=NBPPUJOTWCXSCV-UHFFFAOYSA-N	91.28	Pred	-76.78	Pred	N		2	3	0	0	0	2	1	0	0	0	1	0	0	0	0	-379.671	-379.093	-349.969	-320.339	-290.467	-260.504	-230.543	-200.633	-170.812	-141.095	-111.496	-82.017	-52.656	-23.421
COC(Cl)(Cl)(F)	6835	132.943	C2H3Cl2FO	dichlorofluoro(methoxy)methane	9	6	InChI=1S/C2H3Cl2FO/c1-6-2(3,4)5/h1H3	InChIKey=HVWRZKGCSDPELK-UHFFFAOYSA-N	54.13	Pred	-78.92	Pred	N		2	3	0	0	0	2	1	0	0	0	1	0	0	0	0	-411.292	-410.717	-381.628	-352.165	-322.54	-292.869	-263.229	-233.657	-204.185	-174.83	-145.599	-116.483	-87.497	-58.635
O=CC#CBr	6836	132.944	C3HBrO	3-bromopropiolaldehyde	6	5	InChI=1S/C3HBrO/c4-2-1-3-5/h3H	InChIKey=HQYOSGFMPFDKSL-UHFFFAOYSA-N	153.78	Pred	17.22	Pred	N		3	1	0	0	1	0	0	0	0	0	1	0	0	0	0	159.923	159.821	157.87	157.416	157.009	156.663	156.38	156.147	155.962	155.821	155.716	155.639	155.589	155.567
NNC(Cl)(Cl)(F)	6837	132.947	CH3Cl2FN2	(dichlorofluoromethyl)hydrazine	9	6	InChI=1S/CH3Cl2FN2/c2-1(3,4)6-5/h6H,5H2	InChIKey=APIXMBPJALEEIW-UHFFFAOYSA-N	115.12	Pred	-9.9	Pred	N		1	3	0	0	0	2	1	0	0	2	0	0	0	0	0	-105.525	-104.78	-67.006	-28.737	9.749	48.29	86.787	125.186	163.447	201.557	239.506	277.284	314.901	352.355
BrC=C1CC1	6838	132.988	C4H5Br	(bromomethylene)cyclopropane	10	5	InChI=1S/C4H5Br/c5-3-4-1-2-4/h3H,1-2H2	InChIKey=LDQBRMXHCQFKQA-UHFFFAOYSA-N	116.04	Pred	-45.94	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	0	0	0	203.29	203.509	218.224	235.268	252.844	270.756	288.874	307.114	325.413	343.734	362.046	380.324	398.566	416.764
BrCC1=CC1	6839	132.988	C4H5Br	1-(bromomethyl)cycloprop-1-ene	10	5	InChI=1S/C4H5Br/c5-3-4-1-2-4/h1H,2-3H2	InChIKey=VXFCXJZQHCQVMH-UHFFFAOYSA-N	113.97	Pred	-45.09	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	0	0	0	264.704	264.912	278.918	295.243	312.089	329.271	346.66	364.16	381.725	399.304	416.872	434.408	451.904	469.356
BrC(C1)=C1C	6840	132.988	C4H5Br	1-bromo-2-methylcycloprop-1-ene	10	5	InChI=1S/C4H5Br/c1-3-2-4(3)5/h2H2,1H3	InChIKey=KRJRRWKTJYZGFR-UHFFFAOYSA-N	111.95	Pred	-39.42	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	0	0	0	270.16	270.366	284.526	300.926	317.817	335.028	352.434	369.954	387.53	405.12	422.697	440.244	457.752	475.21
C=C1CC1Br	6841	132.988	C4H5Br	1-bromo-2-methylenecyclopropane	10	5	InChI=1S/C4H5Br/c1-3-2-4(3)5/h4H,1-2H2	InChIKey=JCRQQQUHRPKCRV-UHFFFAOYSA-N	100.09	Pred	-51.06	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	0	0	0	213.207	213.428	228.275	245.42	263.088	281.084	299.275	317.583	335.954	354.331	372.701	391.043	409.346	427.595
BrC1=CC1C	6842	132.988	C4H5Br	1-bromo-3-methylcycloprop-1-ene	10	5	InChI=1S/C4H5Br/c1-3-2-4(3)5/h2-3H,1H3	InChIKey=CHJWFMBJWQRDGH-UHFFFAOYSA-N	107.12	Pred	-49.21	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	0	0	0	282.312	282.508	296.06	311.855	328.143	344.744	361.53	378.436	395.388	412.354	429.307	446.23	463.106	479.937
CCC#CBr	6843	132.988	C4H5Br	1-bromobut-1-yne	10	5	InChI=1S/C4H5Br/c1-2-3-4-5/h2H2,1H3	InChIKey=KPOVYMZGZNPRNA-UHFFFAOYSA-N	119.09	Pred	-8.27	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	0	0	0	230.852	231.036	244.066	259.317	275.059	291.133	307.414	323.821	340.296	356.799	373.302	389.776	406.217	422.622
CC#CCBr	6844	132.988	C4H5Br	1-bromobut-2-yne	10	5	InChI=1S/C4H5Br/c1-2-3-4-5/h4H2,1H3	InChIKey=LNNXOEHOXSYWLD-UHFFFAOYSA-N	119.09	Pred	-8.27	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	0	0	0	194.406	194.576	206.885	221.394	236.389	251.704	267.214	282.845	298.541	314.256	329.97	345.65	361.298	376.908
C=CC=CBr	6845	132.988	C4H5Br	1-bromobuta-1,3-diene	10	5	InChI=1S/C4H5Br/c1-2-3-4-5/h2-4H,1H2	InChIKey=LKNKAEWGISYACD-UHFFFAOYSA-N	107.54	Pred	-68.11	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	0	0	0	163.813	164.027	178.549	195.374	212.736	230.454	248.395	266.469	284.621	302.803	320.983	339.137	357.267	375.349
BrC1=CCC1	6846	132.988	C4H5Br	1-bromocyclobut-1-ene	10	5	InChI=1S/C4H5Br/c5-4-2-1-3-4/h2H,1,3H2	InChIKey=UEGVPEVUDLXNEV-UHFFFAOYSA-N	116.12	Pred	-46.22	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	0	0	0	204.936	205.169	220.668	238.575	257.058	275.908	294.979	314.178	333.442	352.725	371.997	391.249	410.463	429.624
C=CC(Br)=C	6847	132.988	C4H5Br	2-bromobuta-1,3-diene	10	5	InChI=1S/C4H5Br/c1-3-4(2)5/h3H,1-2H2	InChIKey=WWJSRLYOPQYXMZ-UHFFFAOYSA-N	91.78	Pred	-78.04	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	0	0	0	166.55	166.77	181.45	198.393	215.846	233.633	251.628	269.75	287.935	306.145	324.341	342.52	360.657	378.749
BrCC1C=C1	6848	132.988	C4H5Br	3-(bromomethyl)cycloprop-1-ene	10	5	InChI=1S/C4H5Br/c5-3-4-1-2-4/h1-2,4H,3H2	InChIKey=DNLIKYWXYCRMCI-UHFFFAOYSA-N	109.16	Pred	-54.87	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	0	0	0	270.117	270.319	284.201	300.389	317.092	334.123	351.348	368.684	386.07	403.475	420.858	438.214	455.528	472.791
CC1=CC1Br	6849	132.988	C4H5Br	3-bromo-1-methylcycloprop-1-ene	10	5	InChI=1S/C4H5Br/c1-3-2-4(3)5/h2,4H,1H3	InChIKey=QDYARLKPNDHERH-UHFFFAOYSA-N	107.12	Pred	-49.21	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	0	0	0	250.897	251.087	264.396	279.942	295.968	312.294	328.807	345.425	362.092	378.769	395.425	412.051	428.632	445.16
BrC1(C)C=C1	6850	132.988	C4H5Br	3-bromo-3-methylcycloprop-1-ene	10	5	InChI=1S/C4H5Br/c1-4(5)2-3-4/h2-3H,1H3	InChIKey=DFNDXUMKSZFCOI-UHFFFAOYSA-N	96.54	Pred	-46.61	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	0	0	0	264.609	264.819	279.015	295.407	312.248	329.371	346.665	364.05	381.477	398.91	416.319	433.691	451.014	468.289
CC(C#C)Br	6851	132.988	C4H5Br	3-bromobut-1-yne	10	5	InChI=1S/C4H5Br/c1-3-4(2)5/h1,4H,2H3	InChIKey=PYJVGTWBTIEAMV-UHFFFAOYSA-N	95.92	Pred	-52.1	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	0	0	0	216.489	216.692	230.369	246.255	262.601	279.254	296.093	313.048	330.057	347.084	364.099	381.086	398.038	414.94
BrC1CC=C1	6852	132.988	C4H5Br	3-bromocyclobut-1-ene	10	5	InChI=1S/C4H5Br/c5-4-2-1-3-4/h1-2,4H,3H2	InChIKey=CNPIZOJLJGNKAS-UHFFFAOYSA-N	111.32	Pred	-56	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	0	0	0	206.604	206.836	222.436	240.448	259.044	278	297.165	316.465	335.826	355.2	374.564	393.906	413.203	432.452
BrCCC#C	6853	132.988	C4H5Br	4-bromobut-1-yne	10	5	InChI=1S/C4H5Br/c1-2-3-4-5/h1H,3-4H2	InChIKey=XLYOGWXIKVUXCL-UHFFFAOYSA-N	110.33	Pred	-40.4	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	0	0	0	221.308	221.511	235.285	251.343	267.911	284.814	301.923	319.156	336.457	353.785	371.102	388.397	405.657	422.879
CC(Cl)(Cl)Cl	6857	133.396	C2H3Cl3	1,1,1-trichloroethane	8	5	InChI=1S/C2H3Cl3/c1-2(3,4)5/h1H3	InChIKey=UOCLXMDMGBRAIB-UHFFFAOYSA-N	74	Exp	-30.41	Exp	Y	(Nightingale et al. 1995)	2	3	0	0	0	3	0	0	0	0	0	0	0	0	0	-79.01	-78.569	-56.195	-33.489	-10.613	12.325	35.263	58.17	81.01	103.775	126.456	149.047	171.552	193.963
ClCC(Cl)Cl	6858	133.396	C2H3Cl3	1,1,2-trichloroethane	8	5	InChI=1S/C2H3Cl3/c3-1-2(4)5/h2H,1H2	InChIKey=UBOXGVDOUJQMTN-UHFFFAOYSA-N	113.8	Exp	-36.6	Exp	N		2	3	0	0	0	3	0	0	0	0	0	0	0	0	0	-86.519	-86.104	-64.914	-43.258	-21.363	0.645	22.688	44.71	66.687	88.598	110.424	132.172	153.83	175.411
NOC(Cl)(F)Cl	6860	133.931	CH2Cl2FNO	O-(dichlorofluoromethyl)hydroxylamine	8	6	InChI=1S/CH2Cl2FNO/c2-1(3,4)6-5/h5H2	InChIKey=VRCYLYNBDAMOPA-UHFFFAOYSA-N	95.33	Pred	-30.89	Pred	N		1	2	0	0	0	2	1	0	0	1	1	0	0	0	0	-250.398	-249.767	-218.072	-186.136	-154.144	-122.184	-90.321	-58.577	-26.973	4.489	35.799	66.971	97.996	128.891
NC(C#C)Br	6861	133.976	C3H4BrN	1-bromoprop-2-yn-1-amine	9	5	InChI=1S/C3H4BrN/c1-2-3(4)5/h1,3H,5H2	InChIKey=GNWATBUNVIPUNE-UHFFFAOYSA-N	134.62	Pred	-4.81	Pred	N		3	4	0	0	1	0	0	0	0	1	0	0	0	0	0	280.226	280.487	297.085	315.698	334.634	353.769	373.006	392.299	411.595	430.871	450.11	469.297	488.426	507.488
BrCC1=CN1	6862	133.976	C3H4BrN	2-(bromomethyl)-1H-azirine	9	5	InChI=1S/C3H4BrN/c4-1-3-2-5-3/h2,5H,1H2	InChIKey=STPQKJJWXFMFKV-UHFFFAOYSA-N	150.68	Pred	12.51	Pred	N		3	4	0	0	1	0	0	0	0	1	0	0	0	0	0	383.245	383.507	400.262	419.189	438.523	458.093	477.795	497.545	517.307	537.048	556.747	576.39	595.962	615.475
BrC(N1)=C1C	6863	133.976	C3H4BrN	2-bromo-3-methyl-1H-azirine	9	5	InChI=1S/C3H4BrN/c1-2-3(4)5-2/h5H,1H3	InChIKey=MJCDBRKWWFVBQF-UHFFFAOYSA-N	148.79	Pred	18.22	Pred	N		3	4	0	0	1	0	0	0	0	1	0	0	0	0	0	389.096	389.359	405.991	424.715	443.808	463.122	482.562	502.044	521.536	541.009	560.425	579.797	599.098	618.334
NC(C#CBr)	6864	133.976	C3H4BrN	3-bromoprop-2-yn-1-amine	9	5	InChI=1S/C3H4BrN/c4-2-1-3-5/h3,5H2	InChIKey=MNPAYJHQXYTXOW-UHFFFAOYSA-N	156.33	Pred	8.11	Pred	N		3	4	0	0	1	0	0	0	0	1	0	0	0	0	0	306.712	306.967	323.258	341.634	360.395	379.401	398.546	417.767	437.012	456.257	475.466	494.632	513.751	532.812
S=C1SC=CS1	6871	134.229	C3H2S3	1,3-dithiole-2-thione	8	6	InChI=1S/C3H2S3/c4-3-5-1-2-6-3/h1-2H	InChIKey=WYKJWNVWJOKVQP-UHFFFAOYSA-N	270.57	Pred	49	Exp	N		3	2	0	0	0	0	0	0	0	0	0	0	3	0	0	232.107	231.964	225.622	221.844	219.328	217.619	216.485	219.035	236.573	254.041	271.449	288.789	306.079	323.318
S=C1SSC=C1	6872	134.229	C3H2S3	3H-1,2-dithiole-3-thione	8	6	InChI=1S/C3H2S3/c4-3-1-2-5-6-3/h1-2H	InChIKey=LZENMJMJWQSSNJ-UHFFFAOYSA-N	270.57	Pred	64.04	Pred	Y	(DNP 2017)	3	2	0	0	0	0	0	0	0	0	0	0	3	0	0	233.258	233.109	226.471	222.486	219.826	218.017	216.824	219.341	236.858	254.328	271.747	289.113	306.43	323.703
NC(Cl)(Cl)Cl	6873	134.384	CH2Cl3N	trichloromethanamine	7	5	InChI=1S/CH2Cl3N/c2-1(3,4)5/h5H2	InChIKey=HAQQADBAEKVKHS-UHFFFAOYSA-N	106.17	Pred	-24.18	Pred	N		1	2	0	0	0	3	0	0	0	1	0	0	0	0	0	-39.014	-38.537	-14.574	9.491	33.539	57.528	81.418	105.204	128.871	152.423	175.851	199.164	222.37	245.462
F[Si](F)(CCl)F	6875	134.557	CH2ClF3Si	(chloromethyl)trifluorosilane	8	6	InChI=1S/CH2ClF3Si/c2-1-6(3,4)5/h1H2	InChIKey=OIXFBORHATWXCM-UHFFFAOYSA-N	18.2	Pred	-117.8	Pred	N		1	2	0	0	0	1	3	0	0	0	0	0	0	0	1	-1187.938	-1187.521	-1166.473	-1145.157	-1123.741	-1102.322	-1080.934	-1059.607	-1038.355	-1017.179	-996.091	-975.086	-954.15	-933.295
PC(F)(Cl)Cl	6879	134.899	CH2Cl2FP	(dichlorofluoromethyl)phosphane	7	5	InChI=1S/CH2Cl2FP/c2-1(3,4)5/h5H2	InChIKey=NSCUMNQDPXTLBC-UHFFFAOYSA-N	66.71	Pred	-76.31	Pred	N		1	2	0	0	0	2	1	0	0	0	0	1	0	0	0	-189.393	-189.046	-171.424	-153.459	-135.346	-117.182	-99.018	-80.883	-62.795	-44.764	-25.721	-2.611	20.671	43.679
C(F)(C(Cl)(Cl)F)	6880	134.935	C2H2Cl2F2	1,1-dichloro-1,2-difluoroethane	8	6	InChI=1S/C2H2Cl2F2/c3-2(4,6)1-5/h1H2	InChIKey=OIQOUHIUUREZOM-UHFFFAOYSA-N	29.55	Pred	-96.91	Pred	N		2	2	0	0	0	2	2	0	0	0	0	0	0	0	0	-444.993	-444.51	-420.092	-395.381	-370.529	-345.629	-320.743	-295.902	-271.131	-246.433	-221.827	-197.308	-172.873	-148.519
C(Cl)(Cl)(C(F)F)	6881	134.935	C2H2Cl2F2	1,1-dichloro-2,2-difluoroethane	8	6	InChI=1S/C2H2Cl2F2/c3-1(4)2(5)6/h1-2H	InChIKey=VLIDBBNDBSNADN-UHFFFAOYSA-N	52.61	Pred	-106.39	Pred	N		2	2	0	0	0	2	2	0	0	0	0	0	0	0	0	-455.307	-454.881	-433.307	-411.385	-389.294	-367.143	-344.991	-322.878	-300.83	-278.857	-256.97	-235.167	-213.451	-191.817
C(Cl)(C(Cl)(F)F)	6882	134.935	C2H2Cl2F2	1,2-dichloro-1,1-difluoroethane	8	6	InChI=1S/C2H2Cl2F2/c3-1-2(4,5)6/h1H2	InChIKey=SKDFWEPBABSFMG-UHFFFAOYSA-N	46.8	Exp	-101.2	Exp	N		2	2	0	0	0	2	2	0	0	0	0	0	0	0	0	-463.607	-463.175	-441.185	-418.891	-396.456	-373.971	-351.502	-329.073	-306.718	-284.44	-262.246	-240.143	-218.124	-196.194
C(Cl)(F)(C(Cl)F)	6883	134.935	C2H2Cl2F2	1,2-dichloro-1,2-difluoroethane	8	6	InChI=1S/C2H2Cl2F2/c3-1(5)2(4)6/h1-2H	InChIKey=IDSKMUOSMAUASS-UHFFFAOYSA-N	46.8	Exp	-101.2	Exp	N		2	2	0	0	0	2	2	0	0	0	0	0	0	0	0	-452.71	-452.267	-429.799	-406.995	-384.025	-360.997	-337.974	-314.993	-292.076	-269.236	-246.478	-223.811	-201.233	-178.736
OC(C#C)Br	6884	134.96	C3H3BrO	1-bromoprop-2-yn-1-ol	8	5	InChI=1S/C3H3BrO/c1-2-3(4)5/h1,3,5H	InChIKey=ZIFINZAFEUOWBS-UHFFFAOYSA-N	151.82	Pred	-11.01	Pred	N		3	3	0	0	1	0	0	0	0	0	1	0	0	0	0	73.645	73.787	84.194	96.403	108.799	121.317	133.903	146.523	159.145	171.763	184.353	196.917	209.451	221.945
BrCC1=CO1	6885	134.96	C3H3BrO	2-(bromomethyl)oxirene	8	5	InChI=1S/C3H3BrO/c4-1-3-2-5-3/h2H,1H2	InChIKey=BEMUCTAPLZQBTE-UHFFFAOYSA-N	120.28	Pred	-35.6	Pred	N		3	3	0	0	1	0	0	0	0	0	1	0	0	0	0	202.716	202.814	211.245	221.54	232.059	242.71	253.436	264.196	274.959	285.709	296.436	307.127	317.775	328.39
BrC(O1)=C1C	6886	134.96	C3H3BrO	2-bromo-3-methyloxirene	8	5	InChI=1S/C3H3BrO/c1-2-3(4)5-2/h1H3	InChIKey=FHKHFZCVPOSBGX-UHFFFAOYSA-N	118.28	Pred	-29.92	Pred	N		3	3	0	0	1	0	0	0	0	0	1	0	0	0	0	184.278	184.394	193.625	204.643	215.845	227.153	238.517	249.897	261.267	272.616	283.933	295.204	306.435	317.617
O=CC(Br)=C	6887	134.96	C3H3BrO	2-bromoacrylaldehyde	8	5	InChI=1S/C3H3BrO/c1-3(4)2-5/h2H,1H2	InChIKey=MDSPECLCFVWIGQ-UHFFFAOYSA-N	129.78	Pred	-50.7	Pred	N		3	3	0	0	1	0	0	0	0	0	1	0	0	0	0	-12.483	-12.332	-1.439	11.381	24.479	37.753	51.135	64.576	78.04	91.505	104.955	118.377	131.769	145.122
O=CC=CBr	6888	134.96	C3H3BrO	3-bromoacrylaldehyde	8	5	InChI=1S/C3H3BrO/c4-2-1-3-5/h1-3H	InChIKey=DYKZSUCEYQFDRC-UHFFFAOYSA-N	144.59	Pred	-41.05	Pred	N		3	3	0	0	1	0	0	0	0	0	1	0	0	0	0	-11.869	-11.725	-0.993	11.694	24.683	37.875	51.188	64.564	77.979	91.396	104.805	118.184	131.547	144.867
OC(C#CBr)	6889	134.96	C3H3BrO	3-bromoprop-2-yn-1-ol	8	5	InChI=1S/C3H3BrO/c4-2-1-3-5/h5H,3H2	InChIKey=IWUPQTNPVKDCSX-UHFFFAOYSA-N	179.63	Pred	12.7	Pred	N		3	3	0	0	1	0	0	0	0	0	1	0	0	0	0	117.927	118.058	127.883	139.514	151.361	163.344	175.418	187.538	199.672	211.808	223.928	236.021	248.093	260.119
SC(Cl)(Cl)(F)	6890	134.977	CHCl2FS	dichlorofluoromethanethiol	6	5	InChI=1S/CHCl2FS/c2-1(3,4)5/h5H	InChIKey=LCRVOMGGNKHNDJ-UHFFFAOYSA-N	89.88	Pred	-67	Pred	N		1	1	0	0	0	2	1	0	0	0	0	0	1	0	0	-222.697	-222.497	-212.332	-201.436	-190.241	-178.886	-167.446	-154.872	-137.395	-120.012	-102.728	-85.537	-68.427	-51.387
BrCC1CC1	6891	135.004	C4H7Br	(bromomethyl)cyclopropane	12	5	InChI=1S/C4H7Br/c5-3-4-1-2-4/h4H,1-3H2	InChIKey=AEILLAXRDHDKDY-UHFFFAOYSA-N	106.04	Pred	-56.16	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	0	0	0	114.803	115.267	142.374	172.295	203.026	234.247	265.747	297.391	329.087	360.776	392.406	423.969	455.436	486.806
BrC1(CC1)C	6892	135.004	C4H7Br	1-bromo-1-methylcyclopropane	12	5	InChI=1S/C4H7Br/c1-4(5)2-3-4/h2-3H2,1H3	InChIKey=FYNMAPJTGKYTHR-UHFFFAOYSA-N	93.36	Pred	-47.92	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	0	0	0	114.05	114.512	141.713	171.585	202.173	233.19	264.446	295.814	327.218	358.592	389.908	421.132	452.262	483.281
CC1CC1Br	6893	135.004	C4H7Br	1-bromo-2-methylcyclopropane	12	5	InChI=1S/C4H7Br/c1-3-2-4(3)5/h3-4H,2H2,1H3	InChIKey=GASITZKLSRHTRE-UHFFFAOYSA-N	99.1	Pred	-60.31	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	0	0	0	116.545	117.007	143.975	173.675	204.146	235.083	266.277	297.606	328.984	360.343	391.644	422.869	454.003	485.03
BrC=C(C)C	6894	135.004	C4H7Br	1-bromo-2-methylprop-1-ene	12	5	InChI=1S/C4H7Br/c1-4(2)3-5/h3H,1-2H3	InChIKey=DEFNUDNHTUZJAL-UHFFFAOYSA-N	102.82	Pred	-75.59	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	0	0	0	68.21	68.616	92.839	119.663	147.197	175.165	203.382	231.722	260.106	288.47	316.778	345.005	373.139	401.169
CCC=CBr	6895	135.004	C4H7Br	1-bromobut-1-ene	12	5	InChI=1S/C4H7Br/c1-2-3-4-5/h3-4H,2H2,1H3	InChIKey=IUXHPSPHPKXTPA-UHFFFAOYSA-N	99	Exp	-66.72	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	0	0	0	76.761	77.16	101.01	127.54	154.829	182.584	210.605	238.774	266.998	295.209	323.369	351.457	379.46	407.357
CC=CCBr	6896	135.004	C4H7Br	1-bromobut-2-ene	12	5	InChI=1S/C4H7Br/c1-2-3-4-5/h2-3H,4H2,1H3	InChIKey=AVMHMVJVHYGDOO-UHFFFAOYSA-N	109.31	Pred	-66.72	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	0	0	0	76.761	77.16	101.016	127.557	154.858	182.625	210.663	238.841	267.078	295.301	323.471	351.574	379.581	407.497
CCC(Br)=C	6897	135.004	C4H7Br	2-bromobut-1-ene	12	5	InChI=1S/C4H7Br/c1-3-4(2)5/h2-3H2,1H3	InChIKey=HQMXRIGBXOFKIU-UHFFFAOYSA-N	88	Exp	-133.4	Exp	N		4	7	0	0	1	0	0	0	0	0	0	0	0	0	0	75.83	76.232	100.278	126.966	154.375	182.233	210.344	238.585	266.871	295.143	323.359	351.501	379.545	407.484
CC=C(C)Br	6898	135.004	C4H7Br	2-bromobut-2-ene	12	5	InChI=1S/C4H7Br/c1-3-4(2)5/h3H,1-2H3	InChIKey=UILZQFGKPHAAOU-UHFFFAOYSA-N	95	Exp	-75.59	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	0	0	0	68.21	68.618	92.82	119.623	147.131	175.071	203.258	231.575	259.93	288.272	316.564	344.767	372.884	400.896
C=C(CBr)C	6899	135.004	C4H7Br	3-bromo-2-methylprop-1-ene	12	5	InChI=1S/C4H7Br/c1-4(2)3-5/h1,3H2,2H3	InChIKey=USEGQJLHQSTGHW-UHFFFAOYSA-N	93.6	Pred	-76.63	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	0	0	0	75.83	76.23	100.294	127.01	154.458	182.355	210.5	238.779	267.101	295.408	323.657	351.832	379.913	407.887
CC(C=C)Br	6900	135.004	C4H7Br	3-bromobut-1-ene	12	5	InChI=1S/C4H7Br/c1-3-4(2)5/h3-4H,1H2,2H3	InChIKey=XOTGLEGIDHZTIM-UHFFFAOYSA-N	85.54	Pred	-79.5	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	0	0	0	81.937	82.35	106.937	134.171	162.136	190.549	219.223	248.029	276.883	305.718	334.504	363.213	391.83	420.343
BrCCC=C	6901	135.004	C4H7Br	4-bromobut-1-ene	12	5	InChI=1S/C4H7Br/c1-2-3-4-5/h2H,1,3-4H2	InChIKey=DMAYBPBPEUFIHJ-UHFFFAOYSA-N	98.5	Exp	-67.72	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	0	0	0	84.381	84.773	108.461	134.871	162.056	189.717	217.651	245.735	273.872	302.007	330.089	358.099	386.021	413.838
BrC1CCC1	6902	135.004	C4H7Br	bromocyclobutane	12	5	InChI=1S/C4H7Br/c5-4-2-1-3-4/h4H,1-3H2	InChIKey=KXVUSQIDCZRUKF-UHFFFAOYSA-N	108.22	Pred	-57.29	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	0	0	0	87.096	87.576	115.608	146.536	178.321	210.631	243.229	275.986	308.809	341.617	374.385	407.072	439.674	472.178
S=C1SN=CS1	6909	135.217	C2HNS3	1,4,2-dithiazole-5-thione	7	6	InChI=1S/C2HNS3/c4-2-5-1-3-6-2/h1H	InChIKey=BORXJHBABJTFCD-UHFFFAOYSA-N	280.89	Pred	78.69	Pred	N		2	1	0	0	0	0	0	0	0	1	0	0	3	0	0	219.306	219.204	214.886	213.008	212.294	212.292	212.791	216.921	235.987	254.952	273.816	292.597	311.294	329.929
S=C1\N=C/SS1	6910	135.217	C2HNS3	3H-1,2,4-dithiazole-3-thione	7	6	InChI=1S/C2HNS3/c4-2-3-1-5-6-2/h1H	InChIKey=TWQVZFCNOMQQQV-UHFFFAOYSA-N	280.89	Pred	78.69	Pred	N		2	1	0	0	0	0	0	0	0	1	0	0	3	0	0	217.24	217.136	212.641	210.623	209.786	209.692	210.118	214.185	233.193	252.111	270.934	289.682	308.353	326.954
OC(Cl)(Cl)Cl	6912	135.368	CHCl3O	trichloromethanol	6	5	InChI=1S/CHCl3O/c2-1(3,4)5/h5H	InChIKey=GYLIOGDFGLKMOL-UHFFFAOYSA-N	113.34	Pred	-33.31	Pred	N		1	1	0	0	0	3	0	0	0	0	1	0	0	0	0	-238.385	-238.019	-219.716	-201.501	-183.408	-165.442	-147.604	-129.878	-112.27	-94.76	-77.353	-60.031	-42.799	-25.648
NOC#CBr	6914	135.948	C2H2BrNO	O-(bromoethynyl)hydroxylamine	7	5	InChI=1S/C2H2BrNO/c3-1-2-5-4/h4H2	InChIKey=RMSGDSXOGQOBTA-UHFFFAOYSA-N	157.17	Pred	11.22	Pred	N		2	2	0	0	1	0	0	0	0	1	1	0	0	0	0	327.426	327.613	340.233	354.522	368.917	383.365	397.831	412.285	426.718	441.115	455.464	469.772	484.029	498.235
NC1(CC1)Br	6915	135.992	C3H6BrN	1-bromocyclopropan-1-amine	11	5	InChI=1S/C3H6BrN/c4-3(5)1-2-3/h1-2,5H2	InChIKey=UKZIQGWERJWKEC-UHFFFAOYSA-N	132.21	Pred	-0.58	Pred	N		3	6	0	0	1	0	0	0	0	1	0	0	0	0	0	166.918	167.44	197.459	229.953	263.017	296.403	329.948	363.543	397.126	430.641	464.064	497.378	530.579	563.653
NC(C=C)Br	6916	135.992	C3H6BrN	1-bromoprop-2-en-1-amine	11	5	InChI=1S/C3H6BrN/c1-2-3(4)5/h2-3H,1,5H2	InChIKey=ROOFMYMMFNNKDB-UHFFFAOYSA-N	124.88	Pred	-32.02	Pred	N		3	6	0	0	1	0	0	0	0	1	0	0	0	0	0	116.888	117.391	146.42	177.915	210.001	242.429	275.033	307.711	340.382	373.01	405.551	437.992	470.321	502.536
BrCC1CN1	6917	135.992	C3H6BrN	2-(bromomethyl)aziridine	11	5	InChI=1S/C3H6BrN/c4-1-3-2-5-3/h3,5H,1-2H2	InChIKey=ALVSZWIXTGFACJ-UHFFFAOYSA-N	143.24	Pred	1.58	Pred	N		3	6	0	0	1	0	0	0	0	1	0	0	0	0	0	202.204	202.709	232.114	264.212	297.016	330.23	363.654	397.163	430.689	464.163	497.551	530.842	564.027	597.086
BrC1(C)CN1	6918	135.992	C3H6BrN	2-bromo-2-methylaziridine	11	5	InChI=1S/C3H6BrN/c1-3(4)2-5-3/h5H,2H2,1H3	InChIKey=QXDYEQPRZKQGDM-UHFFFAOYSA-N	131.33	Pred	10.05	Pred	N		3	6	0	0	1	0	0	0	0	1	0	0	0	0	0	191.692	192.209	222.114	254.577	287.673	321.121	354.74	388.426	422.106	455.717	489.246	522.656	555.961	589.134
BrC1C(C)N1	6919	135.992	C3H6BrN	2-bromo-3-methylaziridine	11	5	InChI=1S/C3H6BrN/c1-2-3(4)5-2/h2-3,5H,1H3	InChIKey=LIFPLVFKRSELEX-UHFFFAOYSA-N	136.73	Pred	-2.44	Pred	N		3	6	0	0	1	0	0	0	0	1	0	0	0	0	0	192.068	192.59	222.695	255.415	288.796	322.554	356.502	390.524	424.551	458.516	492.398	526.176	559.834	593.375
BrC1NCC1	6920	135.992	C3H6BrN	2-bromoazetidine	11	5	InChI=1S/C3H6BrN/c4-3-1-2-5-3/h3,5H,1-2H2	InChIKey=RJOYZFAWPRNTOS-UHFFFAOYSA-N	145.29	Pred	0.42	Pred	N		3	6	0	0	1	0	0	0	0	1	0	0	0	0	0	152.873	153.411	184.368	218.07	252.507	287.363	322.433	357.599	392.774	427.903	462.953	497.9	532.737	567.453
NC1CC1Br	6921	135.992	C3H6BrN	2-bromocyclopropan-1-amine	11	5	InChI=1S/C3H6BrN/c4-2-1-3(2)5/h2-3H,1,5H2	InChIKey=FCDABFGEJPQLBX-UHFFFAOYSA-N	137.61	Pred	-13.07	Pred	N		3	6	0	0	1	0	0	0	0	1	0	0	0	0	0	180.749	181.269	211.302	243.89	277.107	310.69	344.452	378.283	412.115	445.896	479.59	513.176	546.66	580.018
NCC(Br)=C	6922	135.992	C3H6BrN	2-bromoprop-2-en-1-amine	11	5	InChI=1S/C3H6BrN/c1-3(4)2-5/h1-2,5H2	InChIKey=XFSISDMYBCYBKG-UHFFFAOYSA-N	132.44	Pred	-29.29	Pred	N		3	6	0	0	1	0	0	0	0	1	0	0	0	0	0	150.992	151.482	179.797	210.598	242.002	273.759	305.701	337.71	369.725	401.696	433.577	465.369	497.038	528.594
BrC1CNC1	6923	135.992	C3H6BrN	3-bromoazetidine	11	5	InChI=1S/C3H6BrN/c4-3-1-5-2-3/h3,5H,1-2H2	InChIKey=GJLIPAZOKHTKBR-UHFFFAOYSA-N	145.29	Pred	0.42	Pred	N		3	6	0	0	1	0	0	0	0	1	0	0	0	0	0	171.705	172.24	203.15	236.834	271.275	306.151	341.248	376.454	411.669	446.847	481.941	516.943	551.837	586.61
NC(C=CBr)	6924	135.992	C3H6BrN	3-bromoprop-2-en-1-amine	11	5	InChI=1S/C3H6BrN/c4-2-1-3-5/h1-2H,3,5H2	InChIKey=MALOPNCHJFMDLX-UHFFFAOYSA-N	147.18	Pred	-19.67	Pred	N		3	6	0	0	1	0	0	0	0	1	0	0	0	0	0	149.624	150.114	178.335	209.08	240.466	272.221	304.174	336.211	368.259	400.266	432.191	464.028	495.746	527.354
S=C1SSCC1	6929	136.245	C3H4S3	1,2-dithiolane-3-thione	10	6	InChI=1S/C3H4S3/c4-3-1-2-5-6-3/h1-2H2	InChIKey=JXKHZQPLVKVABL-UHFFFAOYSA-N	268.41	Pred	62.94	Pred	N		3	4	0	0	0	0	0	0	0	0	0	0	3	0	0	106.589	106.674	111.976	120.345	130.27	141.171	152.735	168.018	198.284	228.475	258.554	288.534	318.416	348.189
S=C1SCCS1	6930	136.245	C3H4S3	1,3-dithiolane-2-thione	10	6	InChI=1S/C3H4S3/c4-3-5-1-2-6-3/h1-2H2	InChIKey=XCWPBWWTGHQKDR-UHFFFAOYSA-N	307	Exp	35	Exp	N		3	4	0	0	0	0	0	0	0	0	0	0	3	0	0	108.261	108.355	114.087	122.827	133.078	144.272	156.105	171.638	202.14	232.554	262.853	293.039	323.117	353.091
S1\C=C/CSS1	6931	136.245	C3H4S3	4H-1,2,3-trithiine	10	6	InChI=1S/C3H4S3/c1-2-4-6-5-3-1/h1-2H,3H2	InChIKey=YIHDDWFPRQQFCP-UHFFFAOYSA-N	208.41	Pred	29.81	Pred	Y	(El-Sayed 2014)	3	4	0	0	0	0	0	0	0	0	0	0	3	0	0	86.532	86.614	91.698	99.784	109.403	119.98	131.22	146.186	176.135	206.004	235.777	265.447	295.016	324.494
BrC(C1)=C1F	6936	136.951	C3H2BrF	1-bromo-2-fluorocycloprop-1-ene	7	5	InChI=1S/C3H2BrF/c4-2-1-3(2)5/h1H2	InChIKey=RVOUWVPCJXQLLW-UHFFFAOYSA-N	90.31	Pred	-51.07	Pred	N		3	2	0	0	1	0	1	0	0	0	0	0	0	0	0	156.857	156.89	161.89	168.663	175.631	182.739	189.94	197.205	204.516	211.849	219.194	226.554	233.91	241.267
BrC1=CC1F	6937	136.951	C3H2BrF	1-bromo-3-fluorocycloprop-1-ene	7	5	InChI=1S/C3H2BrF/c4-2-1-3(2)5/h1,3H	InChIKey=PRAYMLGXJFLKEB-UHFFFAOYSA-N	85.32	Pred	-60.91	Pred	N		3	2	0	0	1	0	1	0	0	0	0	0	0	0	0	126.084	126.122	131.251	138.167	145.278	152.527	159.858	167.25	174.679	182.132	189.582	197.045	204.503	211.959
C(F)(C#CBr)	6938	136.951	C3H2BrF	1-bromo-3-fluoroprop-1-yne	7	5	InChI=1S/C3H2BrF/c4-2-1-3-5/h3H2	InChIKey=CAOGJQJOPIPJAF-UHFFFAOYSA-N	97.7	Pred	-19.86	Pred	N		3	2	0	0	1	0	1	0	0	0	0	0	0	0	0	89.568	89.591	94.018	100.209	106.602	113.153	119.811	126.544	133.333	140.154	146.995	153.85	160.715	167.583
FC1=CC1Br	6939	136.951	C3H2BrF	3-bromo-1-fluorocycloprop-1-ene	7	5	InChI=1S/C3H2BrF/c4-2-1-3(2)5/h1-2H	InChIKey=NYSLPUDOQBXXBQ-UHFFFAOYSA-N	85.32	Pred	-60.91	Pred	N		3	2	0	0	1	0	1	0	0	0	0	0	0	0	0	128.932	128.942	132.644	138.039	143.572	149.207	154.895	160.627	166.378	172.138	177.901	183.654	189.404	195.138
C(Br)(C#CF)	6940	136.951	C3H2BrF	3-bromo-1-fluoroprop-1-yne	7	5	InChI=1S/C3H2BrF/c4-2-1-3-5/h2H2	InChIKey=AHOLUBGLNMCHTE-UHFFFAOYSA-N	97.7	Pred	-19.86	Pred	N		3	2	0	0	1	0	1	0	0	0	0	0	0	0	0	93.151	93.169	97.401	103.365	109.509	115.788	122.171	128.623	135.122	141.654	148.215	154.778	161.352	167.927
BrC1(F)C=C1	6941	136.951	C3H2BrF	3-bromo-3-fluorocycloprop-1-ene	7	5	InChI=1S/C3H2BrF/c4-3(5)1-2-3/h1-2H	InChIKey=XKHDJIJDPJBNPP-UHFFFAOYSA-N	74.38	Pred	-58.42	Pred	N		3	2	0	0	1	0	1	0	0	0	0	0	0	0	0	108.659	108.7	114.07	121.175	128.451	135.833	143.288	150.792	158.322	165.868	173.413	180.96	188.504	196.043
C(Br)(F)(C#C)	6942	136.951	C3H2BrF	3-bromo-3-fluoroprop-1-yne	7	5	InChI=1S/C3H2BrF/c1-2-3(4)5/h1,3H	InChIKey=GIGBJGGGGKDUCI-UHFFFAOYSA-N	73.74	Pred	-63.92	Pred	N		3	2	0	0	1	0	1	0	0	0	0	0	0	0	0	61.843	61.871	66.532	72.921	79.483	86.166	92.932	99.765	106.637	113.53	120.441	127.348	134.274	141.188
BrCOC=C	6943	136.976	C3H5BrO	(bromomethoxy)ethene	10	5	InChI=1S/C3H5BrO/c1-2-5-3-4/h2H,1,3H2	InChIKey=SCYIFSKDXXZMMH-UHFFFAOYSA-N	101.12	Pred	-61.97	Pred	N		3	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-19.597	-19.221	3.398	28.355	53.819	79.577	105.497	131.48	157.471	183.431	209.319	235.135	260.869	286.511
COC(Br)=C	6944	136.976	C3H5BrO	1-bromo-1-methoxyethene	10	5	InChI=1S/C3H5BrO/c1-3(4)5-2/h1H2,2H3	InChIKey=IPGZIZFQFIYAJA-UHFFFAOYSA-N	94.54	Pred	-70.87	Pred	N		3	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-27.003	-26.652	-5.323	18.25	42.279	66.574	91.009	115.494	139.976	164.412	188.785	213.073	237.278	261.384
COC=CBr	6945	136.976	C3H5BrO	1-bromo-2-methoxyethene	10	5	InChI=1S/C3H5BrO/c1-5-3-2-4/h2-3H,1H3	InChIKey=PGPZRRQSIJKNCC-UHFFFAOYSA-N	110.23	Pred	-60.97	Pred	N		3	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-29.036	-28.679	-7.152	16.674	40.986	65.591	90.357	115.184	140.013	164.81	189.543	214.204	238.777	263.253
OC1(CC1)Br	6946	136.976	C3H5BrO	1-bromocyclopropan-1-ol	10	5	InChI=1S/C3H5BrO/c4-3(5)1-2-3/h5H,1-2H2	InChIKey=LTYUSHFOPXFLOW-UHFFFAOYSA-N	139.08	Pred	-9.79	Pred	N		3	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-25.765	-25.382	-2.434	22.77	48.42	74.319	100.339	126.394	152.434	178.433	204.348	230.177	255.922	281.566
OC(C=C)Br	6947	136.976	C3H5BrO	1-bromoprop-2-en-1-ol	10	5	InChI=1S/C3H5BrO/c1-2-3(4)5/h2-3,5H,1H2	InChIKey=LIJNEVTWMVWULA-UHFFFAOYSA-N	142.38	Pred	-38.13	Pred	N		3	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-73.434	-73.053	-50.173	-25.066	0.486	26.299	52.242	78.234	104.229	130.173	156.054	181.854	207.567	233.182
CC(CBr)=O	6948	136.976	C3H5BrO	1-bromopropan-2-one	10	5	InChI=1S/C3H5BrO/c1-3(5)2-4/h2H2,1H3	InChIKey=VQFAIAKCILWQPZ-UHFFFAOYSA-N	138	Exp	-36.5	Exp	Y	(Kladi et al. 2004)	3	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-126.315	-125.949	-103.969	-79.684	-54.902	-29.834	-4.615	20.668	45.954	71.198	96.378	121.483	146.497	171.413
BrCC1CO1	6949	136.976	C3H5BrO	2-(bromomethyl)oxirane	10	5	InChI=1S/C3H5BrO/c4-1-3-2-5-3/h3H,1-2H2	InChIKey=GKIPXFAANLTWBM-UHFFFAOYSA-N	112.43	Pred	-46.65	Pred	N		3	5	0	0	1	0	0	0	0	0	1	0	0	0	0	4.564	4.948	28.093	53.679	79.835	106.317	132.965	159.69	186.431	213.141	239.78	266.352	292.835	319.221
BrC1(C)CO1	6950	136.976	C3H5BrO	2-bromo-2-methyloxirane	10	5	InChI=1S/C3H5BrO/c1-3(4)2-5-3/h2H2,1H3	InChIKey=SNWSBECUBRGXKM-UHFFFAOYSA-N	99.88	Pred	-38.36	Pred	N		3	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-1.733	-1.338	22.07	47.797	74.014	100.513	127.156	153.852	180.546	207.195	233.774	260.276	286.682	312.996
BrC1C(C)O1	6951	136.976	C3H5BrO	2-bromo-3-methyloxirane	10	5	InChI=1S/C3H5BrO/c1-2-3(4)5-2/h2-3H,1H3	InChIKey=JCVHIWLGFNCDAR-UHFFFAOYSA-N	105.57	Pred	-50.77	Pred	N		3	5	0	0	1	0	0	0	0	0	1	0	0	0	0	2.234	2.633	26.216	52.173	78.652	105.425	132.357	159.353	186.348	213.309	240.2	267.012	293.737	320.372
OC1CC1Br	6952	136.976	C3H5BrO	2-bromocyclopropan-1-ol	10	5	InChI=1S/C3H5BrO/c4-2-1-3(2)5/h2-3,5H,1H2	InChIKey=JNLUYNCOHLKKRE-UHFFFAOYSA-N	154.72	Pred	-19.3	Pred	N		3	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-18.15	-17.748	5.991	32.031	58.545	85.328	112.236	139.194	166.14	193.04	219.868	246.613	273.27	299.821
BrC1OCC1	6953	136.976	C3H5BrO	2-bromooxetane	10	5	InChI=1S/C3H5BrO/c4-3-1-2-5-3/h3H,1-2H2	InChIKey=DBLIURPAXPAPOQ-UHFFFAOYSA-N	114.59	Pred	-47.78	Pred	N		3	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-25.703	-25.289	-0.764	26.262	53.88	81.843	109.983	138.201	166.433	194.631	222.763	250.821	278.8	306.68
OC(C(Br)=C)	6954	136.976	C3H5BrO	2-bromoprop-2-en-1-ol	10	5	InChI=1S/C3H5BrO/c1-3(4)2-5/h5H,1-2H2	InChIKey=MDFFZNIQPLKQSG-UHFFFAOYSA-N	156.8	Pred	-33.4	Pred	N		3	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-54.712	-54.354	-32.582	-8.581	15.866	40.581	65.423	90.319	115.208	140.064	164.845	189.549	214.167	238.686
O=CC(C)Br	6955	136.976	C3H5BrO	2-bromopropanal	10	5	InChI=1S/C3H5BrO/c1-3(4)2-5/h2-3H,1H3	InChIKey=BJRXZMCJFCAZDL-UHFFFAOYSA-N	123.92	Pred	-52.05	Pred	N		3	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-95.039	-94.671	-72.485	-47.999	-23.008	2.266	27.698	53.197	78.695	104.162	129.562	154.883	180.117	205.259
BrC1COC1	6956	136.976	C3H5BrO	3-bromooxetane	10	5	InChI=1S/C3H5BrO/c4-3-1-5-2-3/h3H,1-2H2	InChIKey=SZTIZZFKWQWSSP-UHFFFAOYSA-N	114.59	Pred	-47.78	Pred	N		3	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-11.622	-11.209	13.301	40.32	67.944	95.913	124.061	152.297	180.54	208.755	236.91	264.984	292.983	320.884
OC(C=CBr)	6957	136.976	C3H5BrO	3-bromoprop-2-en-1-ol	10	5	InChI=1S/C3H5BrO/c4-2-1-3-5/h1-2,5H,3H2	InChIKey=JVADCGLQZLOZJL-UHFFFAOYSA-N	170.89	Pred	-23.97	Pred	N		3	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-55.421	-55.057	-33.335	-9.347	15.115	39.858	64.743	89.692	114.639	139.55	164.4	189.167	213.856	238.449
O=CCCBr	6958	136.976	C3H5BrO	3-bromopropanal	10	5	InChI=1S/C3H5BrO/c4-2-1-3-5/h3H,1-2H2	InChIKey=WGKZCFPJVPNRAV-UHFFFAOYSA-N	137.68	Pred	-40.53	Pred	N		3	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-94.505	-94.142	-72.091	-47.646	-22.655	2.663	28.155	53.727	79.317	104.874	130.381	155.807	181.151	206.406
BrC1=CS1	6959	136.994	C2HBrS	2-bromothiirene	5	4	InChI=1S/C2HBrS/c3-2-1-4-2/h1H	InChIKey=ODFZZVYCAFVHKP-UHFFFAOYSA-N	131.5	Pred	-12.51	Pred	N		2	1	0	0	1	0	0	0	0	0	0	0	1	0	0	264.064	263.834	255.699	249.892	244.522	239.457	234.619	231.047	232.518	234	235.49	236.995	238.518	240.053
CC(CBr)C	6960	137.02	C4H9Br	1-bromo-2-methylpropane	14	5	InChI=1S/C4H9Br/c1-4(2)3-5/h4H,3H2,1-2H3	InChIKey=HLVFKOKELQSXIQ-UHFFFAOYSA-N	91.1	Exp	-119	Exp	N		4	9	0	0	1	0	0	0	0	0	0	0	0	0	0	-5.936	-5.075	42.203	92.549	143.858	195.748	247.943	300.287	352.665	404.991	457.222	509.316	561.268	613.064
CCCCBr	6961	137.02	C4H9Br	1-bromobutane	14	5	InChI=1S/C4H9Br/c1-2-3-4-5/h2-4H2,1H3	InChIKey=MPPPKRYCTPRNTB-UHFFFAOYSA-N	101.3	Exp	-112.4	Exp	Y	(Gribble 2009)	4	9	0	0	1	0	0	0	0	0	0	0	0	0	0	-13.3	-12.671	23.17	62.146	102.147	142.748	183.693	224.796	265.946	307.054	348.072	388.967	429.722	470.319
BrC(C)(C)C	6962	137.02	C4H9Br	2-bromo-2-methylpropane	14	5	InChI=1S/C4H9Br/c1-4(2,3)5/h1-3H3	InChIKey=RKSOPLXZQNSWAS-UHFFFAOYSA-N	73.3	Exp	-16.2	Exp	N		4	9	0	0	1	0	0	0	0	0	0	0	0	0	0	-28.036	-27.329	12.15	54.557	97.85	141.658	185.748	229.954	274.171	318.325	362.374	406.282	450.04	493.634
CCC(C)Br	6963	137.02	C4H9Br	2-bromobutane	14	5	InChI=1S/C4H9Br/c1-3-4(2)5/h4H,3H2,1-2H3	InChIKey=UPSXAPQYNGXVBF-UHFFFAOYSA-N	91.2	Exp	-112	Exp	N		4	9	0	0	1	0	0	0	0	0	0	0	0	0	0	-26.382	-25.738	10.886	50.583	91.255	132.51	174.075	215.797	257.548	299.255	340.867	382.347	423.688	464.867
C(Cl)(Cl)(Cl)(F)	6971	137.359	CCl3F	trichlorofluoromethane	5	5	InChI=1S/CCl3F/c2-1(3,4)5	InChIKey=CYRMSUTZVYGINF-UHFFFAOYSA-N	23.7	Exp	-111.1	Exp	N		1	0	0	0	0	3	1	0	0	0	0	0	0	0	0	-242.131	-241.868	-228.806	-215.886	-203.095	-190.419	-177.839	-165.344	-152.92	-140.562	-128.268	-116.026	-103.83	-91.669
BrC(N1)=C1F	6973	137.939	C2HBrFN	2-bromo-3-fluoro-1H-azirine	6	5	InChI=1S/C2HBrFN/c3-1-2(4)5-1/h5H	InChIKey=BDOBSRGMPWJLPX-UHFFFAOYSA-N	128.47	Pred	6.95	Pred	N		2	1	0	0	1	0	1	0	0	1	0	0	0	0	0	251.664	251.736	258.577	266.935	275.296	283.633	291.949	300.225	308.47	316.676	324.852	332.987	341.09	349.162
BrCC(N)=O	6974	137.964	C2H4BrNO	2-bromoacetamide	9	5	InChI=1S/C2H4BrNO/c3-1-2(4)5/h1H2,(H2,4,5)	InChIKey=JUIKUQOUMZUFQT-UHFFFAOYSA-N	240.46	Pred	89	Exp	N		2	4	0	0	1	0	0	0	0	1	1	0	0	0	0	-126.976	-126.533	-100.704	-72.701	-44.319	-15.733	12.936	41.609	70.249	98.822	127.301	155.682	183.957	212.126
BrC1N(O)C1	6975	137.964	C2H4BrNO	2-bromoaziridin-1-ol	9	5	InChI=1S/C2H4BrNO/c3-2-1-4(2)5/h2,5H,1H2	InChIKey=YPYZULJONKQWKC-UHFFFAOYSA-N	243.88	Pred	44.29	Pred	N		2	4	0	0	1	0	0	0	0	1	1	0	0	0	0	148.122	148.575	175.017	203.634	232.62	261.782	291.002	320.209	349.358	378.43	407.395	436.249	464.997	493.619
BrC1NOC1	6976	137.964	C2H4BrNO	3-bromo-1,2-oxazetidine	9	5	InChI=1S/C2H4BrNO/c3-2-1-5-4-2/h2,4H,1H2	InChIKey=BFCRLCIQCTVLFR-UHFFFAOYSA-N	151.26	Pred	9.81	Pred	N		2	4	0	0	1	0	0	0	0	1	1	0	0	0	0	145.19	145.657	172.813	202.349	232.374	262.652	293.042	323.446	353.822	384.131	414.348	444.463	474.47	504.365
BrC1CNO1	6977	137.964	C2H4BrNO	4-bromo-1,2-oxazetidine	9	5	InChI=1S/C2H4BrNO/c3-2-1-4-5-2/h2,4H,1H2	InChIKey=VYFMGHLZQUSJBQ-UHFFFAOYSA-N	151.26	Pred	9.81	Pred	N		2	4	0	0	1	0	0	0	0	1	1	0	0	0	0	146.122	146.587	173.683	203.151	233.116	263.34	293.675	324.035	354.362	384.621	414.796	444.863	474.83	504.685
BrC(NO)=C	6978	137.964	C2H4BrNO	N-(1-bromovinyl)hydroxylamine	9	5	InChI=1S/C2H4BrNO/c1-2(3)4-5/h4-5H,1H2	InChIKey=QGMGQQQTGKNUMD-UHFFFAOYSA-N	190.59	Pred	-2.84	Pred	N		2	4	0	0	1	0	0	0	0	1	1	0	0	0	0	76.133	76.565	101.865	129.262	157.003	184.913	212.888	240.858	268.777	296.622	324.373	352.019	379.561	406.987
NOC(Br)=C	6979	137.964	C2H4BrNO	O-(1-bromovinyl)hydroxylamine	9	5	InChI=1S/C2H4BrNO/c1-2(3)5-4/h1,4H2	InChIKey=CWMFNJIWLRRTQQ-UHFFFAOYSA-N	133.32	Pred	-23.55	Pred	N		2	4	0	0	1	0	0	0	0	1	1	0	0	0	0	110.513	110.957	136.773	164.682	192.931	221.355	249.839	278.327	306.768	335.133	363.407	391.577	419.632	447.582
NOC=CBr	6980	137.964	C2H4BrNO	O-(2-bromovinyl)hydroxylamine	9	5	InChI=1S/C2H4BrNO/c3-1-2-5-4/h1-2H,4H2	InChIKey=GVZDCKFUQPNXRZ-UHFFFAOYSA-N	148.04	Pred	-13.94	Pred	N		2	4	0	0	1	0	0	0	0	1	1	0	0	0	0	107.522	107.959	133.353	160.908	188.854	217.001	245.238	273.481	301.69	329.83	357.878	385.838	413.683	441.427
CN(CBr)C	6983	138.008	C3H8BrN	1-bromo-N,N-dimethylmethanamine	13	5	InChI=1S/C3H8BrN/c1-5(2)3-4/h3H2,1-2H3	InChIKey=QWZONZYNHJSSDY-UHFFFAOYSA-N	101.31	Pred	-55.91	Pred	N		3	8	0	0	1	0	0	0	0	1	0	0	0	0	0	82.107	82.822	122.905	165.931	209.821	254.203	298.827	343.542	388.242	432.856	477.337	521.665	565.825	609.805
CNC(C)Br	6984	138.008	C3H8BrN	1-bromo-N-methylethan-1-amine	13	5	InChI=1S/C3H8BrN/c1-3(4)5-2/h3,5H,1-2H3	InChIKey=PVJMJBQSRGSLNS-UHFFFAOYSA-N	108.33	Pred	-51.27	Pred	N		3	8	0	0	1	0	0	0	0	1	0	0	0	0	0	42.893	43.625	84.384	128.038	172.537	217.513	262.726	308.024	353.302	398.497	443.562	488.477	533.216	577.781
NC(CC)Br	6985	138.008	C3H8BrN	1-bromopropan-1-amine	13	5	InChI=1S/C3H8BrN/c1-2-3(4)5/h3H,2,5H2,1H3	InChIKey=AWKLUAZCKWQUNR-UHFFFAOYSA-N	126.6	Pred	-30.64	Pred	N		3	8	0	0	1	0	0	0	0	1	0	0	0	0	0	24.531	25.265	66.099	109.822	154.365	199.383	244.634	289.964	335.283	380.52	425.624	470.579	515.369	559.987
NC(CBr)C	6986	138.008	C3H8BrN	1-bromopropan-2-amine	13	5	InChI=1S/C3H8BrN/c1-3(5)2-4/h3H,2,5H2,1H3	InChIKey=IIAAPVKJGZWWGF-UHFFFAOYSA-N	126.6	Pred	-30.64	Pred	N		3	8	0	0	1	0	0	0	0	1	0	0	0	0	0	53.897	54.637	95.706	139.674	184.472	229.741	275.239	320.826	366.39	411.868	457.221	502.422	547.458	592.315
CNCCBr	6987	138.008	C3H8BrN	2-bromo-N-methylethan-1-amine	13	5	InChI=1S/C3H8BrN/c1-5-3-2-4/h5H,2-3H2,1H3	InChIKey=CRZZYXUUPZTFGR-UHFFFAOYSA-N	122.46	Pred	-39.64	Pred	N		3	8	0	0	1	0	0	0	0	1	0	0	0	0	0	83.955	84.673	124.903	168.139	212.289	256.954	301.891	346.931	391.97	436.936	481.776	526.477	571.01	615.366
NCC(C)Br	6988	138.008	C3H8BrN	2-bromopropan-1-amine	13	5	InChI=1S/C3H8BrN/c1-3(4)2-5/h3H,2,5H2,1H3	InChIKey=VZMADPLDJHHHFI-UHFFFAOYSA-N	126.6	Pred	-30.64	Pred	N		3	8	0	0	1	0	0	0	0	1	0	0	0	0	0	60.65	61.375	101.795	145.11	189.271	233.917	278.8	323.767	368.73	413.611	458.358	502.961	547.399	591.656
NC(C)(C)Br	6989	138.008	C3H8BrN	2-bromopropan-2-amine	13	5	InChI=1S/C3H8BrN/c1-3(2,4)5/h5H2,1-2H3	InChIKey=DIVCXNJNHOWLCP-UHFFFAOYSA-N	117.41	Pred	-24.61	Pred	N		3	8	0	0	1	0	0	0	0	1	0	0	0	0	0	9.704	10.442	51.57	95.454	140.087	185.131	230.375	275.676	320.938	366.109	411.133	456.002	500.702	545.207
NCCCBr	6990	138.008	C3H8BrN	3-bromopropan-1-amine	13	5	InChI=1S/C3H8BrN/c4-2-1-3-5/h1-3,5H2	InChIKey=ZTGQZSKPSJUEBU-UHFFFAOYSA-N	140.3	Pred	-19.13	Pred	N		3	8	0	0	1	0	0	0	0	1	0	0	0	0	0	66.675	67.394	107.621	150.829	194.94	239.56	284.447	329.443	374.434	419.352	464.152	508.808	553.305	597.625
BrCNCC	6991	138.008	C3H8BrN	N-(bromomethyl)ethanamine	13	5	InChI=1S/C3H8BrN/c1-2-5-3-4/h5H,2-3H2,1H3	InChIKey=VJFSPKUBTUQLAU-UHFFFAOYSA-N	122.46	Pred	-39.64	Pred	N		3	8	0	0	1	0	0	0	0	1	0	0	0	0	0	43.505	44.209	83.428	125.616	168.694	212.274	256.109	300.046	343.976	387.828	431.553	475.131	518.544	561.787
S1SSCCC1	6996	138.261	C3H6S3	1,2,3-trithiane	12	6	InChI=1S/C3H6S3/c1-2-4-6-5-3-1/h1-3H2	InChIKey=BVOMRRWJQOJMPA-UHFFFAOYSA-N	205.84	Pred	28.49	Pred	Y	(DNP 2017)	3	6	0	0	0	0	0	0	0	0	0	0	3	0	0	49.037	49.371	67.341	88.749	111.942	136.227	161.234	189.977	233.694	277.306	320.768	364.08	407.236	450.236
S1SCSCC1	6997	138.261	C3H6S3	1,2,4-trithiane	12	6	InChI=1S/C3H6S3/c1-2-5-6-3-4-1/h1-3H2	InChIKey=CKNHWDCFHMOKLL-UHFFFAOYSA-N	205.84	Pred	28.49	Pred	Y	(DNP 2017)	3	6	0	0	0	0	0	0	0	0	0	0	3	0	0	62.488	62.822	80.584	101.701	124.527	148.389	172.929	201.173	244.363	287.418	330.319	373.056	415.617	458.023
S1CSCSC1	6998	138.261	C3H6S3	1,3,5-trithiane	12	6	InChI=1S/C3H6S3/c1-4-2-6-3-5-1/h1-3H2	InChIKey=LORRLQMLLQLPSJ-UHFFFAOYSA-N	220	Pred	220	Exp	Y	(Dickschat 2014)	3	6	0	0	0	0	0	0	0	0	0	0	3	0	0	85.189	85.527	103.706	125.152	148.238	172.305	197.01	225.384	268.68	311.828	354.803	397.6	440.214	482.662
CSC(SC)=S	6999	138.261	C3H6S3	dimethyl carbonotrithioate	12	6	InChI=1S/C3H6S3/c1-5-3(4)6-2/h1-2H3	InChIKey=IQWMXKTYXNMSLC-UHFFFAOYSA-N	208.01	Pred	2.87	Pred	N		3	6	0	0	0	0	0	0	0	0	0	0	3	0	0	94.511	94.759	108.131	124.528	142.431	161.239	180.636	203.672	241.614	279.388	316.976	354.384	391.607	428.655
BrC(O1)=C1F	7005	138.923	C2BrFO	2-bromo-3-fluorooxirene	5	5	InChI=1S/C2BrFO/c3-1-2(4)5-1	InChIKey=JXRMSGCPLNEXEW-UHFFFAOYSA-N	96.86	Pred	-41.51	Pred	N		2	0	0	0	1	0	1	0	0	0	1	0	0	0	0	104.574	104.524	105.153	107.078	108.899	110.661	112.389	114.1	115.803	117.503	119.205	120.911	122.617	124.333
PC(Br)=C	7006	138.932	C2H4BrP	(1-bromovinyl)phosphane	8	4	InChI=1S/C2H4BrP/c1-2(3)4/h1,4H2	InChIKey=WCENSIPHIDKBHP-UHFFFAOYSA-N	106.4	Pred	-68.47	Pred	N		2	4	0	0	1	0	0	0	0	0	0	1	0	0	0	91.753	91.888	102.393	115.141	128.347	141.83	155.492	169.245	183.048	196.866	211.752	230.751	249.948	268.91
PC=CBr	7007	138.932	C2H4BrP	(2-bromovinyl)phosphane	8	4	InChI=1S/C2H4BrP/c3-1-2-4/h1-2H,4H2	InChIKey=QRZKNHXVNVNUCD-UHFFFAOYSA-N	121.8	Pred	-58.66	Pred	N		2	4	0	0	1	0	0	0	0	0	0	1	0	0	0	86.982	87.127	98.198	111.564	125.414	139.571	153.914	168.368	182.879	197.409	213.02	232.737	252.665	272.35
BrC1CP1	7008	138.932	C2H4BrP	2-bromophosphirane	8	4	InChI=1S/C2H4BrP/c3-2-1-4-2/h2,4H,1H2	InChIKey=FDKRBLCBRCTOCV-UHFFFAOYSA-N	96.02	Pred	-61.1	Pred	N		2	4	0	0	1	0	0	0	0	0	0	1	0	0	0	154.211	154.39	167.12	182.216	197.828	213.753	229.868	246.091	262.365	278.66	296.034	317.522	339.208	360.656
OC(=O)C(Br)	7009	138.948	C2H3BrO2	2-bromoacetic acid	8	5	InChI=1S/C2H3BrO2/c3-1-2(4)5/h1H2,(H,4,5)	InChIKey=KDPAWGWELVVRCH-UHFFFAOYSA-N	208	Exp	50	Exp	Y	(Kladi et al. 2004)	2	3	0	0	1	0	0	0	0	0	2	0	0	0	0	-337.236	-336.928	-317.871	-296.889	-275.679	-254.353	-232.989	-211.639	-190.329	-169.083	-147.911	-126.819	-105.809	-84.885
C(C1)(C1(Br)F)	7010	138.967	C3H4BrF	1-bromo-1-fluorocyclopropane	9	5	InChI=1S/C3H4BrF/c4-3(5)1-2-3/h1-2H2	InChIKey=CDEMNZVZNYDMGG-UHFFFAOYSA-N	71.09	Pred	-59.76	Pred	N		3	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-68.888	-68.595	-50.312	-29.813	-8.874	12.327	33.669	55.09	76.53	97.953	119.349	140.693	161.983	183.214
C(C=C(Br)F)	7011	138.967	C3H4BrF	1-bromo-1-fluoroprop-1-ene	9	5	InChI=1S/C3H4BrF/c1-2-3(4)5/h2H,1H3	InChIKey=FTCCJYUDFDKECY-UHFFFAOYSA-N	80.87	Pred	-87.34	Pred	N		3	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-121.484	-121.223	-104.735	-86.109	-67.069	-47.774	-28.326	-8.803	10.752	30.297	49.815	69.291	88.713	108.074
C(C1Br)(C1F)	7012	138.967	C3H4BrF	1-bromo-2-fluorocyclopropane	9	5	InChI=1S/C3H4BrF/c4-2-1-3(2)5/h2-3H,1H2	InChIKey=QGUCACBCRXRFMI-UHFFFAOYSA-N	77.03	Pred	-72.09	Pred	N		3	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-58.265	-57.978	-39.821	-19.406	1.477	22.645	43.968	65.371	86.804	108.222	129.614	150.957	172.248	193.473
C(C(F)=CBr)	7013	138.967	C3H4BrF	1-bromo-2-fluoroprop-1-ene	9	5	InChI=1S/C3H4BrF/c1-3(5)2-4/h2H,1H3	InChIKey=SNACNSSQFKODJQ-UHFFFAOYSA-N	80.87	Pred	-87.34	Pred	N		3	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-128.918	-128.653	-111.968	-93.153	-73.93	-54.458	-34.843	-15.153	4.56	24.264	43.932	63.557	83.127	102.642
C(F)(C=CBr)	7014	138.967	C3H4BrF	1-bromo-3-fluoroprop-1-ene	9	5	InChI=1S/C3H4BrF/c4-2-1-3-5/h1-2H,3H2	InChIKey=UMAFYAADVHXCHJ-UHFFFAOYSA-N	87.59	Pred	-78.4	Pred	N		3	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-91.492	-91.228	-74.269	-55.088	-35.44	-15.499	4.613	24.816	45.061	65.305	85.521	105.699	125.826	145.905
C(C(Br)=CF)	7015	138.967	C3H4BrF	2-bromo-1-fluoroprop-1-ene	9	5	InChI=1S/C3H4BrF/c1-3(4)2-5/h2H,1H3	InChIKey=RXAXRWUGDYABTA-UHFFFAOYSA-N	80.87	Pred	-87.34	Pred	N		3	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-110.081	-109.813	-92.953	-73.957	-54.55	-34.882	-15.073	4.817	24.735	44.641	64.514	84.345	104.131	123.855
C(F)(C(Br)=C)	7016	138.967	C3H4BrF	2-bromo-3-fluoroprop-1-ene	9	5	InChI=1S/C3H4BrF/c1-3(4)2-5/h1-2H2	InChIKey=FQRNRVRRDJTLRQ-UHFFFAOYSA-N	71.34	Pred	-88.46	Pred	N		3	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-89.689	-89.416	-72.113	-52.623	-32.69	-12.482	7.884	28.329	48.809	69.281	89.723	110.126	130.479	150.771
C(Br)(C=CF)	7017	138.967	C3H4BrF	3-bromo-1-fluoroprop-1-ene	9	5	InChI=1S/C3H4BrF/c4-2-1-3-5/h1,3H,2H2	InChIKey=CKGCNSPBWYDWQF-UHFFFAOYSA-N	87.59	Pred	-78.4	Pred	N		3	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-110.528	-110.268	-93.498	-74.517	-55.076	-35.349	-15.451	4.535	24.56	44.579	64.58	84.538	104.445	124.299
C(Br)(C(F)=C)	7018	138.967	C3H4BrF	3-bromo-2-fluoroprop-1-ene	9	5	InChI=1S/C3H4BrF/c1-3(5)2-4/h1-2H2	InChIKey=VUMRYHRCTVLGCK-UHFFFAOYSA-N	71.34	Pred	-88.46	Pred	N		3	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-123.048	-122.796	-106.55	-88.13	-69.285	-50.184	-30.929	-11.598	7.758	27.109	46.426	65.698	84.919	104.088
C(Br)(F)(C=C)	7019	138.967	C3H4BrF	3-bromo-3-fluoroprop-1-ene	9	5	InChI=1S/C3H4BrF/c1-2-3(4)5/h2-3H,1H2	InChIKey=AXXDXAWCDCBQEG-UHFFFAOYSA-N	63.01	Pred	-91.41	Pred	N		3	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-102.03	-101.767	-84.918	-65.894	-46.436	-26.71	-6.833	13.126	33.116	53.098	73.048	92.96	112.819	132.62
BrCOCC	7020	138.992	C3H7BrO	(bromomethoxy)ethane	12	5	InChI=1S/C3H7BrO/c1-2-5-3-4/h2-3H2,1H3	InChIKey=CYYWAXVARNZFBI-UHFFFAOYSA-N	102.91	Pred	-60.57	Pred	N		3	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-111.757	-111.179	-78.08	-42.243	-5.663	31.344	68.564	105.865	143.16	180.384	217.501	254.497	291.351	328.049
COC(C)Br	7021	138.992	C3H7BrO	1-bromo-1-methoxyethane	12	5	InChI=1S/C3H7BrO/c1-3(4)5-2/h3H,1-2H3	InChIKey=XGLJSPFXMGSGKC-UHFFFAOYSA-N	88.33	Pred	-72.32	Pred	N		3	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-125.975	-125.404	-92.976	-57.886	-22.097	14.082	50.454	86.889	123.314	159.656	195.884	231.982	267.938	303.736
COCCBr	7022	138.992	C3H7BrO	1-bromo-2-methoxyethane	12	5	InChI=1S/C3H7BrO/c1-5-3-2-4/h2-3H2,1H3	InChIKey=YZUPZGFPHUVJKC-UHFFFAOYSA-N	102.91	Pred	-60.57	Pred	N		3	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-104.641	-104.049	-70.24	-33.693	3.602	41.327	79.263	117.281	155.293	193.24	231.074	268.782	306.351	343.77
OC(CC)Br	7023	138.992	C3H7BrO	1-bromopropan-1-ol	12	5	InChI=1S/C3H7BrO/c1-2-3(4)5/h3,5H,2H2,1H3	InChIKey=JCERKCRUSDOWLT-UHFFFAOYSA-N	144.04	Pred	-36.76	Pred	N		3	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-175.49	-174.889	-140.72	-103.911	-66.416	-28.537	9.535	47.667	85.784	123.823	161.75	199.546	237.201	274.702
OC(CBr)C	7024	138.992	C3H7BrO	1-bromopropan-2-ol	12	5	InChI=1S/C3H7BrO/c1-3(5)2-4/h3,5H,2H2,1H3	InChIKey=WEGOLYBUWCMMMY-UHFFFAOYSA-N	146.5	Exp	-36.76	Pred	N		3	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-159.536	-158.924	-124.438	-87.311	-49.505	-11.321	27.048	65.476	103.879	142.204	180.417	218.49	256.432	294.211
OCC(C)Br	7025	138.992	C3H7BrO	2-bromopropan-1-ol	12	5	InChI=1S/C3H7BrO/c1-3(4)2-5/h3,5H,2H2,1H3	InChIKey=DBTWOTKWIVISQR-UHFFFAOYSA-N	151.21	Pred	-34.67	Pred	N		3	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-149.42	-148.816	-114.668	-77.886	-40.421	-2.566	35.471	73.574	111.654	149.661	187.555	225.32	262.942	300.411
OC(C)(C)Br	7026	138.992	C3H7BrO	2-bromopropan-2-ol	12	5	InChI=1S/C3H7BrO/c1-3(2,4)5/h5H,1-2H3	InChIKey=KQNBBQSOHFVNDL-UHFFFAOYSA-N	124.45	Pred	-33.77	Pred	N		3	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-184.286	-183.688	-149.844	-113.527	-76.637	-39.434	-2.091	35.278	72.604	109.83	146.937	183.898	220.713	257.363
OC(CCBr)	7027	138.992	C3H7BrO	3-bromopropan-1-ol	12	5	InChI=1S/C3H7BrO/c4-2-1-3-5/h5H,1-3H2	InChIKey=RQFUZUMFPRMVDX-UHFFFAOYSA-N	105	Exp	-23.34	Pred	N		3	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-149.333	-148.777	-116.891	-82.289	-46.956	-11.202	24.764	60.809	96.851	132.819	168.682	204.422	240.017	275.464
NNC(C)Br	7028	138.996	C2H7BrN2	(1-bromoethyl)hydrazine	12	5	InChI=1S/C2H7BrN2/c1-2(3)5-4/h2,5H,4H2,1H3	InChIKey=ITLHBZOEKKBHCB-UHFFFAOYSA-N	146.26	Pred	-4.2	Pred	N		2	7	0	0	1	0	0	0	0	2	0	0	0	0	0	166.867	167.664	211.546	258.235	305.686	353.551	401.6	449.695	497.743	545.674	593.464	641.077	688.508	735.753
NNCCBr	7029	138.996	C2H7BrN2	(2-bromoethyl)hydrazine	12	5	InChI=1S/C2H7BrN2/c3-1-2-5-4/h5H,1-2,4H2	InChIKey=LDISDPBIDUIBOC-UHFFFAOYSA-N	159.49	Pred	7.16	Pred	N		2	7	0	0	1	0	0	0	0	2	0	0	0	0	0	179.934	180.713	223.786	269.743	316.515	363.742	411.179	458.681	506.145	553.509	600.727	647.788	694.668	741.356
CN(N)CBr	7030	138.996	C2H7BrN2	1-(bromomethyl)-1-methylhydrazine	12	5	InChI=1S/C2H7BrN2/c1-5(4)2-3/h2,4H2,1H3	InChIKey=XSZRUSPXQNEPRX-UHFFFAOYSA-N	139.67	Pred	-8.72	Pred	N		2	7	0	0	1	0	0	0	0	2	0	0	0	0	0	179.706	180.491	223.934	270.181	317.183	364.587	412.169	459.787	507.348	554.792	602.082	649.191	696.117	742.851
CNNCBr	7031	138.996	C2H7BrN2	1-(bromomethyl)-2-methylhydrazine	12	5	InChI=1S/C2H7BrN2/c1-4-5-2-3/h4-5H,2H2,1H3	InChIKey=UCUVRUQZVYKIAP-UHFFFAOYSA-N	142.26	Pred	-13.17	Pred	N		2	7	0	0	1	0	0	0	0	2	0	0	0	0	0	181.034	181.813	224.881	270.82	317.564	364.736	412.108	459.528	506.903	554.166	601.283	648.223	694.981	741.553
BrC1CS1	7032	139.01	C2H3BrS	2-bromothiirane	7	4	InChI=1S/C2H3BrS/c3-2-1-4-2/h2H,1H2	InChIKey=VNJXOTHGOOUHSW-UHFFFAOYSA-N	123.8	Pred	-23.52	Pred	N		2	3	0	0	1	0	0	0	0	0	0	0	1	0	0	117.508	117.527	122.247	129.769	137.991	146.652	155.606	165.838	181.089	196.325	211.527	226.683	241.807	256.872
ClC#CBr	7035	139.376	C2BrCl	1-bromo-2-chloroethyne	4	4	InChI=1S/C2BrCl/c3-1-2-4	InChIKey=MTFOKIURMVQHRC-UHFFFAOYSA-N	107.32	Pred	-8.02	Pred	N		2	0	0	0	1	1	0	0	0	0	0	0	0	0	0	238.16	237.998	232.838	228.924	224.876	220.768	216.628	212.477	208.327	204.19	200.057	195.945	191.844	187.763
BrC1(F)CN1	7038	139.955	C2H3BrFN	2-bromo-2-fluoroaziridine	8	5	InChI=1S/C2H3BrFN/c3-2(4)1-5-2/h5H,1H2	InChIKey=VRZIXAPZNMHJIW-UHFFFAOYSA-N	110.38	Pred	-1.41	Pred	N		2	3	0	0	1	0	1	0	0	1	0	0	0	0	0	30.25	30.602	51.76	74.998	98.565	122.308	146.121	169.943	193.74	217.49	241.175	264.782	288.314	311.766
BrC1C(F)N1	7039	139.955	C2H3BrFN	2-bromo-3-fluoroaziridine	8	5	InChI=1S/C2H3BrFN/c3-1-2(4)5-1/h1-2,5H	InChIKey=ZTPLLOYVFAATAS-UHFFFAOYSA-N	115.97	Pred	-13.84	Pred	N		2	3	0	0	1	0	1	0	0	1	0	0	0	0	0	26.251	26.603	47.75	71.025	94.649	118.461	142.349	166.252	190.138	213.974	237.744	261.444	285.06	308.602
NCOCBr	7041	139.98	C2H6BrNO	(bromomethoxy)methanamine	11	5	InChI=1S/C2H6BrNO/c3-1-5-2-4/h1-2,4H2	InChIKey=BOAMOJMGKWJFIX-UHFFFAOYSA-N	141.17	Pred	-13.4	Pred	N		2	6	0	0	1	0	0	0	0	1	1	0	0	0	0	-88.076	-87.399	-49.594	-9.208	31.796	73.125	114.594	156.08	197.516	238.843	280.038	321.084	361.964	402.684
NCC(O)(Br)	7042	139.98	C2H6BrNO	2-amino-1-bromoethan-1-ol	11	5	InChI=1S/C2H6BrNO/c3-2(5)1-4/h2,5H,1,4H2	InChIKey=DZUMFNGQHXQAFZ-UHFFFAOYSA-N	179.65	Pred	9.63	Pred	N		2	6	0	0	1	0	0	0	0	1	1	0	0	0	0	-98.255	-97.592	-60.368	-20.633	19.686	60.304	101.046	141.801	182.492	223.083	263.53	303.827	343.961	383.929
NC(Br)C(O)	7043	139.98	C2H6BrNO	2-amino-2-bromoethan-1-ol	11	5	InChI=1S/C2H6BrNO/c3-2(4)1-5/h2,5H,1,4H2	InChIKey=XKDQAHHALQAAEQ-UHFFFAOYSA-N	186.34	Pred	11.58	Pred	N		2	6	0	0	1	0	0	0	0	1	1	0	0	0	0	-119.561	-118.88	-80.902	-40.446	0.562	41.856	83.259	124.661	166.003	207.225	248.309	289.233	330	370.596
NC(OC)Br	7044	139.98	C2H6BrNO	bromo(methoxy)methanamine	11	5	InChI=1S/C2H6BrNO/c1-5-2(3)4/h2H,4H2,1H3	InChIKey=HUUDEGGSCVQTNL-UHFFFAOYSA-N	127.49	Pred	-24.89	Pred	N		2	6	0	0	1	0	0	0	0	1	1	0	0	0	0	-95.727	-95.057	-57.749	-17.95	22.419	63.071	103.842	144.62	185.332	225.935	266.393	306.698	346.843	386.81
BrC(C)NO	7045	139.98	C2H6BrNO	N-(1-bromoethyl)hydroxylamine	11	5	InChI=1S/C2H6BrNO/c1-2(3)4-5/h2,4-5H,1H3	InChIKey=MMRKUVHWHODOGU-UHFFFAOYSA-N	185.38	Pred	-4	Pred	N		2	6	0	0	1	0	0	0	0	1	1	0	0	0	0	-4.055	-3.379	34.311	74.517	115.303	156.39	197.601	238.82	279.979	321.026	361.935	402.69	443.286	483.704
BrCN(O)C	7046	139.98	C2H6BrNO	N-(bromomethyl)-N-methylhydroxylamine	11	5	InChI=1S/C2H6BrNO/c1-4(5)2-3/h5H,2H2,1H3	InChIKey=JXPJTYFBRUAAOR-UHFFFAOYSA-N	242.48	Pred	33.16	Pred	N		2	6	0	0	1	0	0	0	0	1	1	0	0	0	0	5.545	6.203	42.905	82.112	121.888	161.95	202.126	242.302	282.404	322.392	362.235	401.916	441.441	480.786
BrCNOC	7047	139.98	C2H6BrNO	N-(bromomethyl)-O-methylhydroxylamine	11	5	InChI=1S/C2H6BrNO/c1-5-4-2-3/h4H,2H2,1H3	InChIKey=TVMHTYLAXQTTAK-UHFFFAOYSA-N	123.36	Pred	-33.9	Pred	N		2	6	0	0	1	0	0	0	0	1	1	0	0	0	0	36.392	37.052	73.961	113.467	153.605	194.063	234.667	275.284	315.846	356.302	396.62	436.785	476.785	516.621
NOC(C)Br	7048	139.98	C2H6BrNO	O-(1-bromoethyl)hydroxylamine	11	5	InChI=1S/C2H6BrNO/c1-2(3)5-4/h2H,4H2,1H3	InChIKey=XXPXNASQLUCYSH-UHFFFAOYSA-N	127.49	Pred	-24.89	Pred	N		2	6	0	0	1	0	0	0	0	1	1	0	0	0	0	0.704	1.371	38.654	78.453	118.842	159.539	200.355	241.189	281.964	322.63	363.16	403.537	443.745	483.793
NOCCBr	7049	139.98	C2H6BrNO	O-(2-bromoethyl)hydroxylamine	11	5	InChI=1S/C2H6BrNO/c3-1-2-5-4/h1-2,4H2	InChIKey=VNRCHSPQYNKHIQ-UHFFFAOYSA-N	141.17	Pred	-13.4	Pred	N		2	6	0	0	1	0	0	0	0	1	1	0	0	0	0	32.722	33.403	71.346	111.916	153.138	194.714	236.444	278.211	319.93	361.553	403.046	444.396	485.584	526.611
CNOCBr	7050	139.98	C2H6BrNO	O-(bromomethyl)-N-methylhydroxylamine	11	5	InChI=1S/C2H6BrNO/c1-4-5-2-3/h4H,2H2,1H3	InChIKey=IEWVSRHHHBIIMR-UHFFFAOYSA-N	123.36	Pred	-33.9	Pred	N		2	6	0	0	1	0	0	0	0	1	1	0	0	0	0	37.068	37.715	73.848	112.577	151.931	191.613	231.437	271.275	311.062	350.734	390.275	429.657	468.884	507.943
S(P(SC)C)C	7052	140.199	C3H9PS2	dimethyl methylphosphonodithioite	15	6	InChI=1S/C3H9PS2/c1-4(5-2)6-3/h1-3H3	InChIKey=LGXBYLPQWNACTH-UHFFFAOYSA-N	174.09	Pred	-39.59	Pred	N		3	9	0	0	0	0	0	0	0	0	0	1	2	0	0	4.302	4.849	33.817	65.767	99.291	133.75	168.783	206.328	253.834	301.2	349.47	401.677	453.909	505.731
CP(C)(=S)SC	7053	140.199	C3H9PS2	methyl dimethylphosphinodithioate	15	6	InChI=1S/C3H9PS2/c1-4(2,5)6-3/h1-3H3	InChIKey=RJDFYOFAKQIVMA-UHFFFAOYSA-N	162.5	Pred	-110.17	Pred	N		3	9	0	0	0	0	0	0	0	0	0	1	2	0	0	-68.852	-68.258	-37.083	-2.89	32.887	69.616	106.929	146.763	196.551	246.208	296.772	351.27	405.795	459.911
C1SCS(=O)S1	7054	140.233	C2H4OS3	1,2,4-trithiolane 1-oxide	10	6	InChI=1S/C2H4OS3/c3-6-2-4-1-5-6/h1-2H2	InChIKey=HBKXTGFWWYWFAQ-UHFFFAOYSA-N	251.05	Pred	59.52	Pred	Y	(DNP 2017)	2	4	0	0	0	0	0	0	0	0	1	0	3	0	0	-10.507	-10.203	5.845	24.817	45.214	66.45	88.241	113.65	153.957	194.101	234.068	273.873	313.51	352.993
CSSSC(C)	7055	140.277	C3H8S3	1-ethyl-3-methyltrisulfane	14	6	InChI=1S/C3H8S3/c1-3-5-6-4-2/h3H2,1-2H3	InChIKey=XEKUTWIJPKGAQT-UHFFFAOYSA-N	197.75	Pred	-22.29	Pred	Y	(Irwin et al. 2012, DNP 2017)	3	8	0	0	0	0	0	0	0	0	0	0	3	0	0	20.763	21.222	45.535	73.324	102.914	133.594	164.957	200.022	250.003	299.808	349.406	398.795	447.956	496.893
CSCSSC	7056	140.277	C3H8S3	1-methyl-2-((methylthio)methyl)disulfane	14	6	InChI=1S/C3H8S3/c1-4-3-6-5-2/h3H2,1-2H3	InChIKey=MYIOBINSHMEDEY-UHFFFAOYSA-N	197.75	Pred	-22.29	Pred	Y	(DNP 2017)	3	8	0	0	0	0	0	0	0	0	0	0	3	0	0	55.263	55.71	79.48	106.632	135.497	165.383	195.911	230.1	279.174	328.053	376.71	425.129	473.321	521.275
SCC(S)CS	7058	140.277	C3H8S3	propane-1,2,3-trithiol	14	6	InChI=1S/C3H8S3/c4-1-3(6)2-5/h3-6H,1-2H2	InChIKey=UWHMFGKZAYHMDJ-UHFFFAOYSA-N	221.06	Pred	-19.9	Pred	N		3	8	0	0	0	0	0	0	0	0	0	0	3	0	0	52.738	53.234	79.281	108.762	139.976	172.212	205.086	241.613	293.01	344.211	395.171	445.895	496.37	546.621
O=PCBr	7065	140.904	CH2BrOP	(bromomethyl)(oxo)phosphane	6	4	InChI=1S/CH2BrOP/c2-1-4-3/h1H2	InChIKey=XXQSLKKCIGEQIS-UHFFFAOYSA-N	137.34	Pred	-39.72	Pred	N		1	2	0	0	1	0	0	0	0	0	1	1	0	0	0	-263.318	-263.246	-256.145	-247.333	-238.571	-229.989	-221.666	-213.647	-205.942	-198.561	-190.433	-178.486	-166.622	-155.267
ClC(C#C)(P)Cl	7066	140.931	C3H3Cl2P	(1,1-dichloroprop-2-yn-1-yl)phosphane	9	6	InChI=1S/C3H3Cl2P/c1-2-3(4,5)6/h1H,6H2	InChIKey=ZHLSDOSKODIIBK-UHFFFAOYSA-N	121.3	Pred	-25.91	Pred	N		3	3	0	0	0	2	0	0	0	0	0	1	0	0	0	241.358	241.62	255.036	268.774	282.66	296.632	310.637	324.641	338.633	352.596	367.597	386.697	405.978	425.007
ClC(P)C#CCl	7067	140.931	C3H3Cl2P	(1,3-dichloroprop-2-yn-1-yl)phosphane	9	6	InChI=1S/C3H3Cl2P/c4-2-1-3(5)6/h3H,6H2	InChIKey=BKMWNLWXXRLCAI-UHFFFAOYSA-N	149.06	Pred	3.05	Pred	N		3	3	0	0	0	2	0	0	0	0	0	1	0	0	0	222.091	222.329	234.68	247.46	260.466	273.613	286.833	300.086	313.343	326.59	340.882	359.282	377.867	396.22
ClCPC#CCl	7068	140.931	C3H3Cl2P	(chloroethynyl)(chloromethyl)phosphane	9	6	InChI=1S/C3H3Cl2P/c4-1-2-6-3-5/h6H,3H2	InChIKey=YLWCMJMVNRIGIJ-UHFFFAOYSA-N	155.42	Pred	4.22	Pred	N		3	3	0	0	0	2	0	0	0	0	0	1	0	0	0	215.828	216.06	228.027	240.429	253.062	265.832	278.678	291.565	304.46	317.344	331.283	349.322	367.557	385.559
ClC(PC#C)Cl	7069	140.931	C3H3Cl2P	(dichloromethyl)(ethynyl)phosphane	9	6	InChI=1S/C3H3Cl2P/c1-2-6-3(4)5/h1,3,6H	InChIKey=IUQJOBVWFWWUSU-UHFFFAOYSA-N	135.65	Pred	-38.62	Pred	N		3	3	0	0	0	2	0	0	0	0	0	1	0	0	0	225.626	225.859	237.89	250.281	262.842	275.503	288.215	300.936	313.652	326.348	340.083	357.923	375.939	393.722
ClC1(Cl)C=CP1	7070	140.931	C3H3Cl2P	2,2-dichloro-1,2-dihydrophosphete	9	6	InChI=1S/C3H3Cl2P/c4-3(5)1-2-6-3/h1-2,6H	InChIKey=XRTNJGMFEFXXRW-UHFFFAOYSA-N	111.07	Pred	-40.48	Pred	N		3	3	0	0	0	2	0	0	0	0	0	1	0	0	0	197.688	197.976	213.075	228.703	244.601	260.647	276.773	292.924	309.081	325.227	342.41	363.699	385.173	406.406
ClC1C(Cl)=CP1	7071	140.931	C3H3Cl2P	2,3-dichloro-1,2-dihydrophosphete	9	6	InChI=1S/C3H3Cl2P/c4-2-1-6-3(2)5/h1,3,6H	InChIKey=GJTOBCVNAXQVCW-UHFFFAOYSA-N	131.88	Pred	-40.09	Pred	N		3	3	0	0	0	2	0	0	0	0	0	1	0	0	0	163.272	163.561	178.454	193.934	209.724	225.685	241.738	257.833	273.939	290.029	307.174	328.416	349.856	371.054
ClC1C=C(Cl)P1	7072	140.931	C3H3Cl2P	2,4-dichloro-1,2-dihydrophosphete	9	6	InChI=1S/C3H3Cl2P/c4-2-1-3(5)6-2/h1-2,6H	InChIKey=TWQBADQXSFKLAC-UHFFFAOYSA-N	131.88	Pred	-40.09	Pred	N		3	3	0	0	0	2	0	0	0	0	0	1	0	0	0	185.264	185.547	200.371	215.778	231.5	247.395	263.392	279.426	295.48	311.519	328.61	349.805	371.196	392.34
ClC1=C(CP1)Cl	7073	140.931	C3H3Cl2P	3,4-dichloro-1,2-dihydrophosphete	9	6	InChI=1S/C3H3Cl2P/c4-2-1-6-3(2)5/h6H,1H2	InChIKey=BEKBMIUAPGHKOD-UHFFFAOYSA-N	122.02	Pred	-34.59	Pred	N		3	3	0	0	0	2	0	0	0	0	0	1	0	0	0	151.183	151.467	166.335	181.789	197.555	213.505	229.56	245.652	261.756	277.857	295.002	316.261	337.701	358.913
C(=O)C(Br)(F)	7074	140.939	C2H2BrFO	2-bromo-2-fluoroacetaldehyde	7	5	InChI=1S/C2H2BrFO/c3-2(4)1-5/h1-2H	InChIKey=KLNXUTSCUIBQGB-UHFFFAOYSA-N	102.7	Pred	-63.58	Pred	N		2	2	0	0	1	0	1	0	0	0	1	0	0	0	0	-286.829	-286.629	-273.281	-258.114	-242.75	-227.286	-211.776	-196.255	-180.745	-165.264	-149.827	-134.426	-119.076	-103.778
BrC1(F)CO1	7075	140.939	C2H2BrFO	2-bromo-2-fluorooxirane	7	5	InChI=1S/C2H2BrFO/c3-2(4)1-5-2/h1H2	InChIKey=QWYYSWRNASOMKB-UHFFFAOYSA-N	77.83	Pred	-50.14	Pred	N		2	2	0	0	1	0	1	0	0	0	1	0	0	0	0	-194.736	-194.513	-179.785	-163.209	-146.435	-129.552	-112.634	-95.71	-78.797	-61.917	-45.083	-28.295	-11.555	5.133
BrC1C(F)O1	7076	140.939	C2H2BrFO	2-bromo-3-fluorooxirane	7	5	InChI=1S/C2H2BrFO/c3-1-2(4)5-1/h1-2H	InChIKey=NXRWJKDPOXCKCF-UHFFFAOYSA-N	83.71	Pred	-62.49	Pred	N		2	2	0	0	1	0	1	0	0	0	1	0	0	0	0	-187.374	-187.148	-172.473	-155.905	-139.12	-122.219	-105.267	-88.305	-71.358	-54.445	-37.574	-20.748	-3.972	12.758
BrC(P)C	7077	140.948	C2H6BrP	(1-bromoethyl)phosphane	10	4	InChI=1S/C2H6BrP/c1-2(3)4/h2H,4H2,1H3	InChIKey=ZKCYOBYDFZEANB-UHFFFAOYSA-N	100.3	Pred	-69.89	Pred	N		2	6	0	0	1	0	0	0	0	0	0	1	0	0	0	18.27	18.662	42.323	68.65	95.673	123.107	150.769	178.542	206.35	234.137	262.951	295.822	328.842	361.564
BrCCP	7078	140.948	C2H6BrP	(2-bromoethyl)phosphane	10	4	InChI=1S/C2H6BrP/c3-1-2-4/h1-2,4H2	InChIKey=WGOFPKMSBCPTEJ-UHFFFAOYSA-N	114.62	Pred	-58.21	Pred	N		2	6	0	0	1	0	0	0	0	0	0	1	0	0	0	20.942	21.322	44.462	70.346	96.98	124.057	151.386	178.841	206.333	233.82	262.334	294.916	327.641	360.075
CPCBr	7079	140.948	C2H6BrP	(bromomethyl)(methyl)phosphane	10	4	InChI=1S/C2H6BrP/c1-4-2-3/h4H,2H2,1H3	InChIKey=MJYMGGJVPPDNBK-UHFFFAOYSA-N	94.12	Pred	-72.38	Pred	N		2	6	0	0	1	0	0	0	0	0	0	1	0	0	0	12.67	13.044	35.709	61.028	87.034	113.435	140.061	166.793	193.559	220.302	248.068	279.903	311.874	343.558
OCOC(Br)	7080	140.964	C2H5BrO2	(bromomethoxy)methanol	10	5	InChI=1S/C2H5BrO2/c3-1-5-2-4/h4H,1-2H2	InChIKey=BRNPYRSCXMCINX-UHFFFAOYSA-N	165.15	Pred	-17.62	Pred	N		2	5	0	0	1	0	0	0	0	0	2	0	0	0	0	-309.636	-309.08	-277.479	-243.542	-209.132	-174.494	-139.763	-105.04	-70.374	-35.804	-1.361	32.955	67.133	101.167
OC(OC)Br	7081	140.964	C2H5BrO2	bromo(methoxy)methanol	10	5	InChI=1S/C2H5BrO2/c1-5-2(3)4/h2,4H,1H3	InChIKey=QFLPEGCEUNTPRE-UHFFFAOYSA-N	144.91	Pred	-31.03	Pred	N		2	5	0	0	1	0	0	0	0	0	2	0	0	0	0	-322.801	-322.25	-291.006	-257.514	-223.607	-189.497	-155.314	-121.153	-87.054	-53.069	-19.201	14.523	48.116	81.558
C(CC(Br)F)	7082	140.983	C3H6BrF	1-bromo-1-fluoropropane	11	5	InChI=1S/C3H6BrF/c1-2-3(4)5/h3H,2H2,1H3	InChIKey=ZAONJNQXCRQBQZ-UHFFFAOYSA-N	64.91	Pred	-89.98	Pred	N		3	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-200.015	-199.513	-170.448	-138.799	-106.48	-73.764	-40.842	-7.823	25.209	58.205	91.126	123.949	156.669	189.277
C(C(F)CBr)	7083	140.983	C3H6BrF	1-bromo-2-fluoropropane	11	5	InChI=1S/C3H6BrF/c1-3(5)2-4/h3H,2H2,1H3	InChIKey=DFMOYZCKOYEADZ-UHFFFAOYSA-N	64.91	Pred	-89.98	Pred	N		3	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-199.502	-199.002	-170.059	-138.522	-106.31	-73.712	-40.899	-7.999	24.913	57.786	90.581	123.281	155.871	188.356
C(Br)(CCF)	7084	140.983	C3H6BrF	1-bromo-3-fluoropropane	11	5	InChI=1S/C3H6BrF/c4-2-1-3-5/h1-3H2	InChIKey=VNHWPVLQRKKKRY-UHFFFAOYSA-N	101.4	Exp	-78.07	Pred	N		3	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-181.791	-181.289	-152.322	-120.676	-88.305	-55.499	-22.459	10.687	43.864	77.009	110.086	143.072	175.959	208.73
C(C(Br)CF)	7085	140.983	C3H6BrF	2-bromo-1-fluoropropane	11	5	InChI=1S/C3H6BrF/c1-3(4)2-5/h3H,2H2,1H3	InChIKey=XNWJSQBYTPAFSO-UHFFFAOYSA-N	64.91	Pred	-89.98	Pred	N		3	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-183.976	-183.473	-154.323	-122.583	-90.162	-57.344	-24.313	8.814	41.959	75.065	108.092	141.03	173.86	206.575
C(C(Br)(F)C)	7086	140.983	C3H6BrF	2-bromo-2-fluoropropane	11	5	InChI=1S/C3H6BrF/c1-3(2,4)5/h1-2H3	InChIKey=BVSXLPIALKKIOU-UHFFFAOYSA-N	54.8	Pred	-84.22	Pred	N		3	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-229.601	-229.091	-199.764	-167.971	-135.584	-102.86	-69.961	-36.987	-4.023	28.892	61.721	94.446	127.065	159.563
SC(Cl)(C#C)Cl	7087	141.009	C3H2Cl2S	1,1-dichloroprop-2-yne-1-thiol	8	6	InChI=1S/C3H2Cl2S/c1-2-3(4,5)6/h1,6H	InChIKey=FKMMMEIVLOJZQL-UHFFFAOYSA-N	142.57	Pred	-17.16	Pred	N		3	2	0	0	0	2	0	0	0	0	0	0	1	0	0	194.885	194.988	200.383	206.481	212.887	219.478	226.189	234.07	246.896	259.645	272.326	284.939	297.492	309.995
SC(Cl)(C#CCl)	7088	141.009	C3H2Cl2S	1,3-dichloroprop-2-yne-1-thiol	8	6	InChI=1S/C3H2Cl2S/c4-2-1-3(5)6/h3,6H	InChIKey=LJCPALQEQHIVOW-UHFFFAOYSA-N	169.29	Pred	11.5	Pred	N		3	2	0	0	0	2	0	0	0	0	0	0	1	0	0	207.895	207.987	212.941	218.694	224.825	231.19	237.708	245.427	258.097	270.716	283.268	295.767	308.209	320.596
ClC(Cl)C1=CS1	7089	141.009	C3H2Cl2S	2-(dichloromethyl)thiirene	8	6	InChI=1S/C3H2Cl2S/c4-3(5)2-1-6-2/h1,3H	InChIKey=ZEWNYGVKWISKKX-UHFFFAOYSA-N	162.98	Pred	-5.17	Pred	N		3	2	0	0	0	2	0	0	0	0	0	0	1	0	0	211.964	212.07	217.672	224.189	231.146	238.372	245.772	254.378	267.945	281.458	294.91	308.306	321.653	334.945
ClC(S1)=C1CCl	7090	141.009	C3H2Cl2S	2-chloro-3-(chloromethyl)thiirene	8	6	InChI=1S/C3H2Cl2S/c4-1-2-3(5)6-2/h1H2	InChIKey=CEQANTBOSCDWAV-UHFFFAOYSA-N	172.15	Pred	11.27	Pred	N		3	2	0	0	0	2	0	0	0	0	0	0	1	0	0	216.082	216.171	220.887	226.551	232.686	239.119	245.742	253.59	266.409	279.19	291.913	304.584	317.207	329.779
CSCBr	7091	141.026	C2H5BrS	(bromomethyl)(methyl)sulfane	9	4	InChI=1S/C2H5BrS/c1-4-2-3/h2H2,1H3	InChIKey=DQKDNVFQNQRYIS-UHFFFAOYSA-N	122.39	Pred	-54.43	Pred	N		2	5	0	0	1	0	0	0	0	0	0	0	1	0	0	22.179	22.391	36.936	54.514	72.927	91.844	111.058	131.539	157.009	182.404	207.719	232.931	258.038	283.038
SC(C)Br	7092	141.026	C2H5BrS	1-bromoethane-1-thiol	9	4	InChI=1S/C2H5BrS/c1-2(3)4/h2,4H,1H3	InChIKey=RWLYASRNFSCQTM-UHFFFAOYSA-N	122.32	Pred	-60.92	Pred	N		2	5	0	0	1	0	0	0	0	0	0	0	1	0	0	2.857	3.093	18.708	37.345	56.812	76.779	97.054	118.598	145.13	171.593	197.965	224.247	250.42	276.488
SCCBr	7093	141.026	C2H5BrS	2-bromoethane-1-thiol	9	4	InChI=1S/C2H5BrS/c3-1-2-4/h4H,1-2H2	InChIKey=NISIKGZIQILZRC-UHFFFAOYSA-N	136.12	Pred	-49.39	Pred	N		2	5	0	0	1	0	0	0	0	0	0	0	1	0	0	4.924	5.163	21.01	39.954	59.775	80.127	100.804	122.763	149.715	176.606	203.418	230.133	256.751	283.261
C=C(Cl)Br	7096	141.392	C2H2BrCl	1-bromo-1-chloroethene	6	4	InChI=1S/C2H2BrCl/c1-2(3)4/h1H2	InChIKey=DQIRHMDFDOXWHX-UHFFFAOYSA-N	81.34	Pred	-76.51	Pred	N		2	2	0	0	1	1	0	0	0	0	0	0	0	0	0	56.077	56.134	62.199	70.011	77.995	86.085	94.249	102.453	110.677	118.908	127.131	135.352	143.558	151.749
ClC=CBr	7097	141.392	C2H2BrCl	1-bromo-2-chloroethene	6	4	InChI=1S/C2H2BrCl/c3-1-2-4/h1-2H	InChIKey=LYFQYPSHMWBHFG-UHFFFAOYSA-N	84.6	Exp	-86.7	Exp	N		2	2	0	0	1	1	0	0	0	0	0	0	0	0	0	48.661	48.711	54.58	62.234	70.081	78.053	86.105	94.205	102.33	110.474	118.608	126.737	134.859	142.965
CI	7099	141.939	CH3I	iodomethane	5	2	InChI=1S/CH3I/c1-2/h1H3	InChIKey=INQOMBQAUSQDDS-UHFFFAOYSA-N	42.5	Exp	-66.4	Exp	Y	(Nightingale et al. 1995)	1	3	0	0	0	0	0	0	1	0	0	0	0	0	0	15.465	15.476	16.843	22.91	32.103	41.568	51.208	60.963	70.79	80.661	90.554	100.457	110.358	120.263
NC(Br)(F)(C)	7100	141.971	C2H5BrFN	1-bromo-1-fluoroethan-1-amine	10	5	InChI=1S/C2H5BrFN/c1-2(3,4)5/h5H2,1H3	InChIKey=HXDRYJFSXMMZSE-UHFFFAOYSA-N	95.97	Pred	-36.21	Pred	N		2	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-183.967	-183.391	-151.054	-116.449	-81.4	-46.131	-10.772	24.588	59.89	95.102	130.195	165.162	199.996	234.693
CNC(Br)(F)	7101	141.971	C2H5BrFN	1-bromo-1-fluoro-N-methylmethanamine	10	5	InChI=1S/C2H5BrFN/c1-5-2(3)4/h2,5H,1H3	InChIKey=SULVATZPQSHSQE-UHFFFAOYSA-N	86.58	Pred	-62.96	Pred	N		2	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-139.546	-138.985	-107.071	-72.727	-37.828	-2.633	32.695	68.05	103.382	138.631	173.771	208.796	243.699	278.466
NC(Br)(CF)	7102	141.971	C2H5BrFN	1-bromo-2-fluoroethan-1-amine	10	5	InChI=1S/C2H5BrFN/c3-2(5)1-4/h2H,1,5H2	InChIKey=VPDOGJYYQTVEOJ-UHFFFAOYSA-N	105.48	Pred	-42.14	Pred	N		2	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-137.495	-136.926	-104.6	-69.862	-34.586	0.983	36.69	72.423	108.127	143.755	179.279	214.688	249.972	285.123
C(Br)NC(F)	7103	141.971	C2H5BrFN	1-bromo-N-(fluoromethyl)methanamine	10	5	InChI=1S/C2H5BrFN/c3-1-5-2-4/h5H,1-2H2	InChIKey=FGFVPYVVAULJOG-UHFFFAOYSA-N	101.2	Pred	-51.19	Pred	N		2	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-130.44	-129.884	-98.238	-64.116	-29.422	5.586	40.73	75.918	111.08	146.165	181.144	216.006	250.748	285.347
NC(F)(CBr)	7104	141.971	C2H5BrFN	2-bromo-1-fluoroethan-1-amine	10	5	InChI=1S/C2H5BrFN/c3-1-2(4)5/h2H,1,5H2	InChIKey=UKIUOQTXHUNBDL-UHFFFAOYSA-N	105.48	Pred	-42.14	Pred	N		2	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-145.682	-145.113	-112.9	-78.251	-43.066	-7.583	28.026	63.669	99.278	134.808	170.236	205.542	240.724	275.774
NC(C(Br)F)	7105	141.971	C2H5BrFN	2-bromo-2-fluoroethan-1-amine	10	5	InChI=1S/C2H5BrFN/c3-2(4)1-5/h2H,1,5H2	InChIKey=NMMDSZRTQYYVNM-UHFFFAOYSA-N	105.48	Pred	-42.14	Pred	N		2	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-122.734	-122.176	-90.402	-56.202	-21.454	13.585	48.76	83.971	119.157	154.265	189.271	224.157	258.921	293.551
S=P(OC)(S)C	7107	142.171	C2H7OPS2	O-methyl S-hydrogen methylphosphonodithioate	13	6	InChI=1S/C2H7OPS2/c1-3-4(2,5)6/h1-2H3,(H,5,6)	InChIKey=RGJVFLINCDNJLQ-UHFFFAOYSA-N	176.08	Pred	-99.69	Pred	N		2	7	0	0	0	0	0	0	0	0	1	1	2	0	0	-259.076	-258.501	-228.55	-195.901	-161.871	-127.033	-91.696	-53.903	-6.182	41.39	89.86	142.274	194.724	246.779
S=C(S)SS	7108	142.267	CH2S4	carbono(dithioperoxo)dithioic acid	7	5	InChI=1S/CH2S4/c2-1(3)5-4/h4H,(H,2,3)	InChIKey=YLMCXNYRFRRKDI-UHFFFAOYSA-N	246.46	Pred	22.08	Pred	N		1	2	0	0	0	0	0	0	0	0	0	0	4	0	0	126.207	126.083	120.627	118.362	117.617	117.814	118.667	124.349	149.929	175.359	200.648	225.803	250.833	275.757
CSCSC(Cl)	7110	142.659	C3H7ClS2	(chloromethyl)((methylthio)methyl)sulfane	13	6	InChI=1S/C3H7ClS2/c1-5-3-6-2-4/h2-3H2,1H3	InChIKey=MYMUCCFKCZDEMM-UHFFFAOYSA-N	193.97	Pred	-25.64	Pred	N		3	7	0	0	0	1	0	0	0	0	0	0	2	0	0	53.432	53.926	79.632	107.846	137.323	167.539	198.192	231.272	274.243	317.046	359.649	402.052	444.243	486.237
CSC(Cl)SC	7111	142.659	C3H7ClS2	(chloromethylene)bis(methylsulfane)	13	6	InChI=1S/C3H7ClS2/c1-5-3(4)6-2/h3H,1-2H3	InChIKey=WKKZMTOZEONNHV-UHFFFAOYSA-N	170.19	Pred	-40.08	Pred	N		3	7	0	0	0	1	0	0	0	0	0	0	2	0	0	42.193	42.687	68.317	96.382	125.67	155.675	186.1	218.938	261.667	304.22	346.572	388.717	430.657	472.395
CSSC(Cl)(C)	7112	142.659	C3H7ClS2	1-(1-chloroethyl)-2-methyldisulfane	13	6	InChI=1S/C3H7ClS2/c1-3(4)6-5-2/h3H,1-2H3	InChIKey=BNRUMVQUFUZVQB-UHFFFAOYSA-N	170.19	Pred	-40.08	Pred	N		3	7	0	0	0	1	0	0	0	0	0	0	2	0	0	-1.232	-0.722	25.678	54.603	84.817	115.799	147.247	181.135	224.935	268.579	312.04	355.301	398.371	441.244
CSSC(CCl)	7113	142.659	C3H7ClS2	1-(2-chloroethyl)-2-methyldisulfane	13	6	InChI=1S/C3H7ClS2/c1-5-6-3-2-4/h2-3H2,1H3	InChIKey=KNVZNGMTMPPNHX-UHFFFAOYSA-N	193.97	Pred	-25.64	Pred	N		3	7	0	0	0	1	0	0	0	0	0	0	2	0	0	2.318	2.806	28.289	56.358	85.761	115.957	146.631	179.757	222.799	265.7	308.412	350.931	393.257	435.393
C(Cl)SSC(C)	7114	142.659	C3H7ClS2	1-(chloromethyl)-2-ethyldisulfane	13	6	InChI=1S/C3H7ClS2/c1-2-5-6-3-4/h2-3H2,1H3	InChIKey=UGVBAFDLDVJHOB-UHFFFAOYSA-N	193.97	Pred	-25.64	Pred	N		3	7	0	0	0	1	0	0	0	0	0	0	2	0	0	24.495	25.003	51.654	80.915	111.528	142.942	174.851	209.217	253.517	297.666	341.637	385.423	429.009	472.413
O=PC(Cl)=CCl	7118	142.903	C2HCl2OP	(1,2-dichlorovinyl)(oxo)phosphane	7	6	InChI=1S/C2HCl2OP/c3-1-2(4)6-5/h1H	InChIKey=QBTSKVIWIPHLAW-UHFFFAOYSA-N	154.94	Pred	-38.44	Pred	N		2	1	0	0	0	2	0	0	0	0	1	1	0	0	0	-233.61	-233.424	-224.05	-214.796	-205.825	-197.186	-188.908	-181.003	-173.458	-166.276	-158.362	-146.645	-135.023	-123.911
O=PC=C(Cl)Cl	7119	142.903	C2HCl2OP	(2,2-dichlorovinyl)(oxo)phosphane	7	6	InChI=1S/C2HCl2OP/c3-2(4)1-6-5/h1H	InChIKey=CHVSJEPHXFKCNQ-UHFFFAOYSA-N	154.94	Pred	-38.44	Pred	N		2	1	0	0	0	2	0	0	0	0	1	1	0	0	0	-247.041	-246.857	-237.381	-228.014	-218.917	-210.155	-201.746	-193.702	-186.02	-178.691	-170.638	-158.777	-147.011	-135.757
C(F)=C(Br)(F)	7121	142.931	C2HBrF2	1-bromo-1,2-difluoroethene	6	5	InChI=1S/C2HBrF2/c3-2(5)1-4/h1H	InChIKey=YQPBMUIOKYTYDS-UHFFFAOYSA-N	19	Exp	-99.3	Pred	N		2	1	0	0	1	0	2	0	0	0	0	0	0	0	0	-265.643	-265.545	-257.395	-247.589	-237.67	-227.672	-217.624	-207.552	-197.467	-187.377	-177.298	-167.221	-157.153	-147.097
C(Br)=C(F)(F)	7122	142.931	C2HBrF2	2-bromo-1,1-difluoroethene	6	5	InChI=1S/C2HBrF2/c3-1-2(4)5/h1H	InChIKey=QZGNGBWAMYFUST-UHFFFAOYSA-N	58.19	Pred	-99.3	Pred	N		2	1	0	0	1	0	2	0	0	0	0	0	0	0	0	-296.784	-296.685	-288.511	-278.676	-268.726	-258.705	-248.636	-238.541	-228.433	-218.326	-208.22	-198.125	-188.033	-177.959
ClC(C=C)(P)Cl	7123	142.947	C3H5Cl2P	(1,1-dichloroallyl)phosphane	11	6	InChI=1S/C3H5Cl2P/c1-2-3(4,5)6/h2H,1,6H2	InChIKey=JKYLBLOTUBJSQJ-UHFFFAOYSA-N	111.34	Pred	-53.18	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	104.111	104.606	129.913	155.982	182.461	209.162	235.965	262.787	289.582	316.319	344.043	375.815	407.712	439.306
ClC(P)C(Cl)=C	7124	142.947	C3H5Cl2P	(1,2-dichloroallyl)phosphane	11	6	InChI=1S/C3H5Cl2P/c1-2(4)3(5)6/h3H,1,6H2	InChIKey=OEOLDGXSQQWOEN-UHFFFAOYSA-N	124.85	Pred	-64.93	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	52.499	52.989	78.406	104.649	131.338	158.273	185.324	212.401	239.458	266.456	294.45	326.488	358.651	390.518
ClC1(P)CC1Cl	7125	142.947	C3H5Cl2P	(1,2-dichlorocyclopropyl)phosphane	11	6	InChI=1S/C3H5Cl2P/c4-2-1-3(2,5)6/h2H,1,6H2	InChIKey=OLJZGFKDPZWMQR-UHFFFAOYSA-N	133.82	Pred	-28.15	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	104.515	105.024	131.224	158.317	185.881	213.696	241.621	269.58	297.509	325.38	354.239	387.138	420.168	452.891
CPC(Cl)=CCl	7126	142.947	C3H5Cl2P	(1,2-dichlorovinyl)(methyl)phosphane	11	6	InChI=1S/C3H5Cl2P/c1-6-3(5)2-4/h2,6H,1H3	InChIKey=OIMLHHWCBFADEU-UHFFFAOYSA-N	113.04	Pred	-70.72	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	43.924	44.381	68.067	92.554	117.475	142.636	167.903	193.202	218.477	243.7	269.92	300.186	330.586	360.688
ClC(P)C=CCl	7127	142.947	C3H5Cl2P	(1,3-dichloroallyl)phosphane	11	6	InChI=1S/C3H5Cl2P/c4-2-1-3(5)6/h1-3H,6H2	InChIKey=UBHTVLCTPDIOFX-UHFFFAOYSA-N	139.78	Pred	-55.25	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	61.677	62.163	87.204	113.126	139.526	166.203	193.007	219.862	246.697	273.484	301.271	333.111	365.081	396.751
ClC1(Cl)C(P)C1	7128	142.947	C3H5Cl2P	(2,2-dichlorocyclopropyl)phosphane	11	6	InChI=1S/C3H5Cl2P/c4-3(5)1-2(3)6/h2H,1,6H2	InChIKey=HDKKTBSUQNNBDE-UHFFFAOYSA-N	121.32	Pred	-31.8	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	78.674	79.191	105.721	133.169	161.1	189.294	217.615	245.961	274.296	302.567	331.831	365.138	398.579	431.71
CPC=C(Cl)Cl	7129	142.947	C3H5Cl2P	(2,2-dichlorovinyl)(methyl)phosphane	11	6	InChI=1S/C3H5Cl2P/c1-6-2-3(4)5/h2,6H,1H3	InChIKey=BACDZMZZPAZSBO-UHFFFAOYSA-N	113.04	Pred	-70.72	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	25.156	25.632	50.222	75.621	101.458	127.542	153.74	179.972	206.185	232.348	259.505	290.714	322.055	353.098
ClC(CP)=CCl	7130	142.947	C3H5Cl2P	(2,3-dichloroallyl)phosphane	11	6	InChI=1S/C3H5Cl2P/c4-1-3(5)2-6/h1H,2,6H2	InChIKey=GUWYXBFZFAWXTD-UHFFFAOYSA-N	132.93	Pred	-56.73	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	19.615	20.106	45.286	71.366	97.941	124.793	151.782	178.815	205.837	232.811	260.782	292.799	324.95	356.806
ClC(Cl)=CCP	7131	142.947	C3H5Cl2P	(3,3-dichloroallyl)phosphane	11	6	InChI=1S/C3H5Cl2P/c4-3(5)1-2-6/h1H,2,6H2	InChIKey=JJTMXFZGVVRMLU-UHFFFAOYSA-N	132.93	Pred	-56.73	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	31.352	31.831	56.663	82.396	108.627	135.142	161.79	188.49	215.184	241.821	269.466	301.165	332.992	364.518
ClCPC(Cl)=C	7132	142.947	C3H5Cl2P	(chloromethyl)(1-chlorovinyl)phosphane	11	6	InChI=1S/C3H5Cl2P/c1-3(5)6-2-4/h6H,1-2H2	InChIKey=PBAPMLSXLNXGOY-UHFFFAOYSA-N	131.49	Pred	-63.68	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	94.996	95.463	119.536	144.427	169.759	195.336	221.025	246.743	272.443	298.091	324.731	355.426	386.244	416.773
ClCPC=CCl	7133	142.947	C3H5Cl2P	(chloromethyl)(2-chlorovinyl)phosphane	11	6	InChI=1S/C3H5Cl2P/c4-1-2-6-3-5/h1-2,6H,3H2	InChIKey=NBNSVSZUSCGOHS-UHFFFAOYSA-N	146.25	Pred	-54.05	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	68.964	69.437	94.017	119.48	145.42	171.631	197.975	224.367	250.747	277.085	304.416	335.805	367.328	398.557
ClC(PC=C)Cl	7134	142.947	C3H5Cl2P	(dichloromethyl)(vinyl)phosphane	11	6	InChI=1S/C3H5Cl2P/c1-2-6-3(4)5/h2-3,6H,1H2	InChIKey=RQHBDVZAPKNRNA-UHFFFAOYSA-N	125.92	Pred	-65.82	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	104.888	105.362	129.818	155.088	180.798	206.754	232.823	258.926	285.011	311.042	338.078	369.159	400.372	431.29
ClC(P1CC1)Cl	7135	142.947	C3H5Cl2P	1-(dichloromethyl)phosphirane	11	6	InChI=1S/C3H5Cl2P/c4-3(5)6-1-2-6/h3H,1-2H2	InChIKey=QWNDXVPFANQHDZ-UHFFFAOYSA-N	136.94	Pred	-49.56	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	154.666	155.164	180.785	207.282	234.254	261.474	288.818	316.202	343.564	370.875	399.189	431.555	464.051	496.252
CP1C(Cl)(Cl)C1	7136	142.947	C3H5Cl2P	2,2-dichloro-1-methylphosphirane	11	6	InChI=1S/C3H5Cl2P/c1-6-2-3(6,4)5/h2H2,1H3	InChIKey=QBTPZHRMKZPYAL-UHFFFAOYSA-N	106.74	Pred	-41.05	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	130.972	131.481	157.762	184.829	212.302	239.995	267.792	295.6	323.384	351.108	379.829	412.597	445.491	478.081
ClC1(Cl)CCP1	7137	142.947	C3H5Cl2P	2,2-dichlorophosphetane	11	6	InChI=1S/C3H5Cl2P/c4-3(5)1-2-6-3/h6H,1-2H2	InChIKey=GXBJZBQUAUXTAY-UHFFFAOYSA-N	107.96	Pred	-41.77	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	97.156	97.694	125.376	154.025	183.196	212.649	242.238	271.872	301.494	331.07	361.64	396.268	431.019	465.476
CP1C(Cl)C1Cl	7138	142.947	C3H5Cl2P	2,3-dichloro-1-methylphosphirane	11	6	InChI=1S/C3H5Cl2P/c1-6-2(4)3(6)5/h2-3H,1H3	InChIKey=QKQSSIIGIWCQAL-UHFFFAOYSA-N	137.47	Pred	-46.15	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	132.956	133.462	159.583	186.543	213.958	241.611	269.381	297.184	324.967	352.694	381.424	414.198	447.11	479.716
ClC1C(Cl)CP1	7139	142.947	C3H5Cl2P	2,3-dichlorophosphetane	11	6	InChI=1S/C3H5Cl2P/c4-2-1-6-3(2)5/h2-3,6H,1H2	InChIKey=JSDBXLCZQTWGGJ-UHFFFAOYSA-N	138.63	Pred	-46.88	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	75.028	75.557	103.012	131.489	160.516	189.845	219.317	248.843	278.365	307.836	338.307	372.827	407.485	441.845
ClC1CC(Cl)P1	7140	142.947	C3H5Cl2P	2,4-dichlorophosphetane	11	6	InChI=1S/C3H5Cl2P/c4-2-1-3(5)6-2/h2-3,6H,1H2	InChIKey=QUGXIFDWGFYBSP-UHFFFAOYSA-N	138.63	Pred	-46.88	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	100.915	101.445	128.757	157.095	185.985	215.186	244.534	273.939	303.336	332.691	363.051	397.462	432.009	466.254
ClCP1C(Cl)C1	7141	142.947	C3H5Cl2P	2-chloro-1-(chloromethyl)phosphirane	11	6	InChI=1S/C3H5Cl2P/c4-2-6-1-3(6)5/h3H,1-2H2	InChIKey=AUPDVYRYONLBHP-UHFFFAOYSA-N	156.01	Pred	-38.61	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	136.826	137.321	162.958	189.499	216.53	243.831	271.253	298.722	326.171	353.575	381.983	414.434	447.027	479.324
ClC1(Cl)CPC1	7142	142.947	C3H5Cl2P	3,3-dichlorophosphetane	11	6	InChI=1S/C3H5Cl2P/c4-3(5)1-6-2-3/h6H,1-2H2	InChIKey=OXIHAGQGVBQLCW-UHFFFAOYSA-N	107.96	Pred	-41.77	Pred	N		3	5	0	0	0	2	0	0	0	0	0	1	0	0	0	39.148	39.696	67.823	96.928	126.544	156.442	186.465	216.528	246.574	276.569	307.561	342.6	377.769	412.635
OC(Br)(F)(C)	7143	142.955	C2H4BrFO	1-bromo-1-fluoroethan-1-ol	9	5	InChI=1S/C2H4BrFO/c1-2(3,4)5/h5H,1H3	InChIKey=DBELSVRUFIXTEX-UHFFFAOYSA-N	103.25	Pred	-45.3	Pred	N		2	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-416.626	-416.178	-390.123	-362.02	-333.61	-305.046	-276.438	-247.841	-219.304	-190.839	-162.477	-134.221	-106.075	-78.037
OC(Br)(CF)	7144	142.955	C2H4BrFO	1-bromo-2-fluoroethan-1-ol	9	5	InChI=1S/C2H4BrFO/c3-2(5)1-4/h2,5H,1H2	InChIKey=SAMFITDNQCAKFS-UHFFFAOYSA-N	123.55	Pred	-48.08	Pred	N		2	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-341.81	-341.376	-316.043	-288.54	-260.649	-232.554	-204.375	-176.187	-148.035	-119.951	-91.957	-64.064	-36.273	-8.588
OC(F)(CBr)	7145	142.955	C2H4BrFO	2-bromo-1-fluoroethan-1-ol	9	5	InChI=1S/C2H4BrFO/c3-1-2(4)5/h2,5H,1H2	InChIKey=CKPOMYFTUNZBML-UHFFFAOYSA-N	123.55	Pred	-48.08	Pred	N		2	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-379.276	-378.844	-353.695	-326.367	-298.656	-270.75	-242.756	-214.76	-186.805	-158.92	-131.123	-103.433	-75.842	-48.357
OC(C(Br)F)	7146	142.955	C2H4BrFO	2-bromo-2-fluoroethan-1-ol	9	5	InChI=1S/C2H4BrFO/c3-2(4)1-5/h2,5H,1H2	InChIKey=REPWURJRNXIURN-UHFFFAOYSA-N	130.98	Pred	-45.92	Pred	N		2	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-345.958	-345.516	-319.759	-291.84	-263.527	-235.017	-206.421	-177.82	-149.247	-120.75	-92.34	-64.028	-35.818	-7.713
C(Br)OC(F)	7147	142.955	C2H4BrFO	bromo(fluoromethoxy)methane	9	5	InChI=1S/C2H4BrFO/c3-1-5-2-4/h1-2H2	InChIKey=QXNQKTPUVXAJPK-UHFFFAOYSA-N	80.96	Pred	-72.31	Pred	N		2	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-331.924	-331.488	-305.848	-277.935	-249.571	-220.964	-192.248	-163.508	-134.792	-106.137	-77.565	-49.093	-20.716	7.557
COC(Br)(F)	7148	142.955	C2H4BrFO	bromofluoro(methoxy)methane	9	5	InChI=1S/C2H4BrFO/c1-5-2(3)4/h2H,1H3	InChIKey=ZXVLJSLTQUNXQE-UHFFFAOYSA-N	65.89	Pred	-84.21	Pred	N		2	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-334.808	-334.376	-309.138	-281.715	-253.897	-225.865	-197.742	-169.614	-141.517	-113.492	-85.549	-57.71	-29.975	-2.345
NNC(Br)(F)	7149	142.959	CH4BrFN2	(bromofluoromethyl)hydrazine	9	5	InChI=1S/CH4BrFN2/c2-1(3)5-4/h1,5H,4H2	InChIKey=VNGDPEVPEOKMAC-UHFFFAOYSA-N	125.85	Pred	-15.5	Pred	N		1	4	0	0	1	0	1	0	0	2	0	0	0	0	0	-36.003	-35.386	-0.821	36.036	73.339	110.859	148.455	186.023	223.527	260.921	298.181	335.309	372.29	409.12
BrC#CC1=CC1	7150	142.983	C5H3Br	1-(bromoethynyl)cycloprop-1-ene	9	6	InChI=1S/C5H3Br/c6-4-3-5-1-2-5/h1H,2H2	InChIKey=BOYLVGDFVRGZNQ-UHFFFAOYSA-N	153.13	Pred	25.03	Pred	N		5	3	0	0	1	0	0	0	0	0	0	0	0	0	0	481.048	480.986	481.297	483.361	485.636	488.084	490.658	493.341	496.098	498.913	501.763	504.645	507.55	510.475
BrC(C1)=C1C#C	7151	142.983	C5H3Br	1-bromo-2-ethynylcycloprop-1-ene	9	6	InChI=1S/C5H3Br/c1-2-4-3-5(4)6/h1H,3H2	InChIKey=NKXCDUCSRQHGKF-UHFFFAOYSA-N	142.97	Pred	-1.24	Pred	N		5	3	0	0	1	0	0	0	0	0	0	0	0	0	0	477.022	476.967	477.547	479.886	482.435	485.16	488.011	490.96	493.99	497.077	500.201	503.353	506.53	509.726
BrC1=CC1C#C	7152	142.983	C5H3Br	1-bromo-3-ethynylcycloprop-1-ene	9	6	InChI=1S/C5H3Br/c1-2-4-3-5(4)6/h1,3-4H	InChIKey=SIDHPQKSEOUJTO-UHFFFAOYSA-N	138.39	Pred	-10.96	Pred	N		5	3	0	0	1	0	0	0	0	0	0	0	0	0	0	484.017	483.946	483.779	485.348	487.111	489.026	491.058	493.174	495.368	497.61	499.882	502.179	504.496	506.833
CC#CC#CBr	7153	142.983	C5H3Br	1-bromopenta-1,3-diyne	9	6	InChI=1S/C5H3Br/c1-2-3-4-5-6/h1H3	InChIKey=YBWNEWXRSMOCQW-UHFFFAOYSA-N	157.91	Pred	20.14	Pred	N		5	3	0	0	1	0	0	0	0	0	0	0	0	0	0	416.899	416.847	417.511	419.854	422.381	425.075	427.91	430.858	433.891	436.991	440.138	443.32	446.533	449.766
C#CCC#CBr	7154	142.983	C5H3Br	1-bromopenta-1,4-diyne	9	6	InChI=1S/C5H3Br/c1-2-3-4-5-6/h1H,3H2	InChIKey=MLOBHVSLXGZJTQ-UHFFFAOYSA-N	149.73	Pred	29.79	Pred	N		5	3	0	0	1	0	0	0	0	0	0	0	0	0	0	441.117	441.045	440.845	442.357	444.064	445.942	447.955	450.069	452.267	454.531	456.839	459.183	461.552	463.943
BrC#CC1C=C1	7155	142.983	C5H3Br	3-(bromoethynyl)cycloprop-1-ene	9	6	InChI=1S/C5H3Br/c6-4-3-5-1-2-5/h1-2,5H	InChIKey=GMEKCLCCKMQUHU-UHFFFAOYSA-N	148.64	Pred	15.34	Pred	N		5	3	0	0	1	0	0	0	0	0	0	0	0	0	0	486.877	486.816	487.142	489.217	491.49	493.927	496.49	499.146	501.873	504.652	507.469	510.309	513.177	516.055
C#CC1=CC1Br	7156	142.983	C5H3Br	3-bromo-1-ethynylcycloprop-1-ene	9	6	InChI=1S/C5H3Br/c1-2-4-3-5(4)6/h1,3,5H	InChIKey=LKOABPUGAAMXNP-UHFFFAOYSA-N	138.39	Pred	-10.96	Pred	N		5	3	0	0	1	0	0	0	0	0	0	0	0	0	0	464.793	464.738	465.317	467.644	470.178	472.864	475.669	478.568	481.536	484.553	487.609	490.687	493.786	496.895
BrC1(C#C)C=C1	7157	142.983	C5H3Br	3-bromo-3-ethynylcycloprop-1-ene	9	6	InChI=1S/C5H3Br/c1-2-5(6)3-4-5/h1,3-4H	InChIKey=KNCDFIVECMJVJU-UHFFFAOYSA-N	128.34	Pred	-8.2	Pred	N		5	3	0	0	1	0	0	0	0	0	0	0	0	0	0	473.069	473.017	473.717	476.102	478.652	481.325	484.099	486.942	489.845	492.796	495.77	498.766	501.778	504.806
BrC(C#C)C#C	7158	142.983	C5H3Br	3-bromopenta-1,4-diyne	9	6	InChI=1S/C5H3Br/c1-3-5(6)4-2/h1-2,5H	InChIKey=OUKSAKMLGDIIEJ-UHFFFAOYSA-N	127.76	Pred	-13.69	Pred	N		5	3	0	0	1	0	0	0	0	0	0	0	0	0	0	429.913	429.845	429.842	431.529	433.386	435.39	437.505	439.717	442.003	444.343	446.717	449.125	451.557	454.004
BrCC#CC#C	7159	142.983	C5H3Br	5-bromopenta-1,3-diyne	9	6	InChI=1S/C5H3Br/c1-2-3-4-5-6/h1H,5H2	InChIKey=LVXFLRSPBVBFDQ-UHFFFAOYSA-N	149.73	Pred	29.79	Pred	N		5	3	0	0	1	0	0	0	0	0	0	0	0	0	0	407.445	407.374	407.308	408.975	410.85	412.897	415.083	417.377	419.752	422.195	424.685	427.208	429.758	432.335
CSC(Cl)=CCl	7161	143.025	C3H4Cl2S	(1,2-dichlorovinyl)(methyl)sulfane	10	6	InChI=1S/C3H4Cl2S/c1-6-3(5)2-4/h2H,1H3	InChIKey=BVKOVWDAJMWBTI-UHFFFAOYSA-N	140.46	Pred	-53.02	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	48.665	48.989	65.729	83.659	102.184	121.047	140.112	160.368	185.56	210.653	235.63	260.489	285.239	309.876
CSC=C(Cl)Cl	7162	143.025	C3H4Cl2S	(2,2-dichlorovinyl)(methyl)sulfane	10	6	InChI=1S/C3H4Cl2S/c1-6-2-3(4)5/h2H,1H3	InChIKey=IOBVJCXAIHQZIR-UHFFFAOYSA-N	140.46	Pred	-53.02	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	54.429	54.757	71.808	90.059	108.912	128.118	147.518	168.116	193.652	219.089	244.416	269.629	294.73	319.719
ClCSC(Cl)=C	7163	143.025	C3H4Cl2S	(chloromethyl)(1-chlorovinyl)sulfane	10	6	InChI=1S/C3H4Cl2S/c1-3(5)6-2-4/h1-2H2	InChIKey=XJTXZQIHCHPNJT-UHFFFAOYSA-N	158.05	Pred	-46.22	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	70.811	71.156	88.833	107.752	127.295	147.199	167.312	188.632	214.887	241.047	267.092	293.033	318.857	344.572
C(Cl)SC=C(Cl)	7164	143.025	C3H4Cl2S	(chloromethyl)(2-chlorovinyl)sulfane	10	6	InChI=1S/C3H4Cl2S/c4-1-2-6-3-5/h1-2H,3H2	InChIKey=DVGLJVYGZYOWAN-UHFFFAOYSA-N	172.1	Pred	-36.8	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	73.444	73.781	91.376	110.26	129.799	149.72	169.862	191.224	217.529	243.74	269.844	295.844	321.737	347.517
ClC(SC=C)Cl	7165	143.025	C3H4Cl2S	(dichloromethyl)(vinyl)sulfane	10	6	InChI=1S/C3H4Cl2S/c1-2-6-3(4)5/h2-3H,1H2	InChIKey=HQVDRZBOJRGJQC-UHFFFAOYSA-N	152.74	Pred	-48.29	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	85.335	85.673	103.16	121.869	141.186	160.86	180.736	201.813	227.828	253.752	279.56	305.256	330.84	356.31
SC(Cl)(C=C)Cl	7166	143.025	C3H4Cl2S	1,1-dichloroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4Cl2S/c1-2-3(4,5)6/h2,6H,1H2	InChIKey=SCKQZVZWMLAKNO-UHFFFAOYSA-N	132.97	Pred	-44.33	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	57.389	57.734	75.439	94.297	113.713	133.457	153.382	174.501	200.54	226.483	252.305	278.006	303.595	329.07
SC1(CC1Cl)Cl	7167	143.025	C3H4Cl2S	1,2-dichlorocyclopropane-1-thiol	10	6	InChI=1S/C3H4Cl2S/c4-2-1-3(2,5)6/h2,6H,1H2	InChIKey=ZDECNIFLTMLQTE-UHFFFAOYSA-N	154.63	Pred	-19.53	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	91.353	91.711	110.321	130.192	150.689	171.538	192.586	214.823	241.984	269.045	295.989	322.813	349.518	376.111
SC(C(Cl)=C)Cl	7168	143.025	C3H4Cl2S	1,2-dichloroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4Cl2S/c1-2(4)3(5)6/h3,6H,1H2	InChIKey=FPOSPHAVQCLLOY-UHFFFAOYSA-N	145.98	Pred	-56.22	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	42.799	43.139	60.778	79.616	99.042	118.812	138.776	159.934	186.018	211.998	237.87	263.617	289.251	314.775
SC(Cl)(C=CCl)	7169	143.025	C3H4Cl2S	1,3-dichloroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4Cl2S/c4-2-1-3(5)6/h1-3,6H	InChIKey=FZNTWWLMSNOIQL-UHFFFAOYSA-N	160.36	Pred	-46.7	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	46.552	46.89	64.279	82.914	102.18	121.811	141.656	162.713	188.704	214.597	240.388	266.061	291.627	317.077
ClC(Cl)C1CS1	7170	143.025	C3H4Cl2S	2-(dichloromethyl)thiirane	10	6	InChI=1S/C3H4Cl2S/c4-3(5)2-1-6-2/h2-3H,1H2	InChIKey=IJUWTTDETMNHNM-UHFFFAOYSA-N	155.72	Pred	-16.05	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	75.063	75.424	94.148	114.269	135.099	156.334	177.814	200.511	228.157	255.716	283.173	310.524	337.761	364.89
ClC1(Cl)C(C)S1	7171	143.025	C3H4Cl2S	2,2-dichloro-3-methylthiirane	10	6	InChI=1S/C3H4Cl2S/c1-2-3(4,5)6-2/h2H,1H3	InChIKey=SMBNVOPTOLHBJE-UHFFFAOYSA-N	126.5	Pred	-7.25	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	83.25	83.612	102.384	122.457	143.195	164.314	185.662	208.222	235.728	263.146	290.449	317.654	344.74	371.721
SC1CC1(Cl)Cl	7172	143.025	C3H4Cl2S	2,2-dichlorocyclopropane-1-thiol	10	6	InChI=1S/C3H4Cl2S/c4-3(5)1-2(3)6/h2,6H,1H2	InChIKey=QEMRSHVMHPBWLC-UHFFFAOYSA-N	142.59	Pred	-23.05	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	90.988	91.355	110.208	130.329	151.073	172.173	193.477	215.967	243.388	270.705	297.902	324.984	351.951	378.792
ClC1(Cl)SCC1	7173	143.025	C3H4Cl2S	2,2-dichlorothietane	10	6	InChI=1S/C3H4Cl2S/c4-3(5)1-2-6-3/h1-2H2	InChIKey=XEHBUUKLWZBXPH-UHFFFAOYSA-N	135.22	Pred	-4.34	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	33.199	33.562	52.509	72.876	93.969	115.48	137.234	160.221	188.153	216.003	243.75	271.389	298.921	326.351
ClC1C(Cl)(C)S1	7174	143.025	C3H4Cl2S	2,3-dichloro-2-methylthiirane	10	6	InChI=1S/C3H4Cl2S/c1-3(5)2(4)6-3/h2H,1H3	InChIKey=DAOVIYQTNOCMIN-UHFFFAOYSA-N	138.89	Pred	-3.63	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	70.3	70.662	89.456	109.549	130.304	151.438	172.794	195.356	222.864	250.274	277.583	304.776	331.858	358.829
SC(C1Cl)(C1Cl)	7175	143.025	C3H4Cl2S	2,3-dichlorocyclopropane-1-thiol	10	6	InChI=1S/C3H4Cl2S/c4-1-2(5)3(1)6/h1-3,6H	InChIKey=CVLXVUVUAWVKOP-UHFFFAOYSA-N	171.45	Pred	-28.69	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	87.314	87.671	106.272	126.185	146.752	167.687	188.836	211.181	238.463	265.644	292.709	319.653	346.483	373.202
SCC(Cl)=CCl	7176	143.025	C3H4Cl2S	2,3-dichloroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4Cl2S/c4-1-3(5)2-6/h1,6H,2H2	InChIKey=MNESDHSRLZIGDP-UHFFFAOYSA-N	153.77	Pred	-48.1	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	39.401	39.736	56.917	75.347	94.406	113.821	133.447	154.278	180.045	205.715	231.276	256.726	282.057	307.276
ClC1SCC1Cl	7177	143.025	C3H4Cl2S	2,3-dichlorothietane	10	6	InChI=1S/C3H4Cl2S/c4-2-1-6-3(2)5/h2-3H,1H2	InChIKey=MDHJPNIHPBEKQO-UHFFFAOYSA-N	164.48	Pred	-9.87	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	30.781	31.158	50.528	71.363	92.935	114.939	137.19	160.669	189.103	217.45	245.693	273.826	301.861	329.782
ClC1CC(Cl)S1	7178	143.025	C3H4Cl2S	2,4-dichlorothietane	10	6	InChI=1S/C3H4Cl2S/c4-2-1-3(5)6-2/h2-3H,1H2	InChIKey=CTZFECKSZGTHOG-UHFFFAOYSA-N	164.48	Pred	-9.87	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	34.734	35.118	54.813	75.979	97.89	120.234	142.836	166.666	195.449	224.159	252.763	281.255	309.646	337.925
ClC1(CCl)CS1	7179	143.025	C3H4Cl2S	2-chloro-2-(chloromethyl)thiirane	10	6	InChI=1S/C3H4Cl2S/c4-1-3(5)2-6-3/h1-2H2	InChIKey=CBSXWVYEJBBRKP-UHFFFAOYSA-N	157.39	Pred	3.89	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	69.807	70.162	88.637	108.472	129.003	149.926	171.081	193.455	220.773	248.002	275.121	302.129	329.027	355.82
ClC1C(CCl)S1	7180	143.025	C3H4Cl2S	2-chloro-3-(chloromethyl)thiirane	10	6	InChI=1S/C3H4Cl2S/c4-1-2-3(5)6-2/h2-3H,1H2	InChIKey=LFSBOBZBADVKAV-UHFFFAOYSA-N	174.13	Pred	-5.29	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	79.122	79.481	98.237	118.411	139.305	160.621	182.184	204.979	232.725	260.386	287.945	315.393	342.737	369.971
SCC=C(Cl)Cl	7181	143.025	C3H4Cl2S	3,3-dichloroprop-2-ene-1-thiol	10	6	InChI=1S/C3H4Cl2S/c4-3(5)1-2-6/h1,6H,2H2	InChIKey=FUXUTJCTJCFGHG-UHFFFAOYSA-N	153.77	Pred	-48.1	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	47.51	47.852	65.42	84.232	103.677	123.482	143.51	164.734	190.901	216.979	242.938	268.788	294.532	320.159
ClC1(Cl)CSC1	7182	143.025	C3H4Cl2S	3,3-dichlorothietane	10	6	InChI=1S/C3H4Cl2S/c4-3(5)1-6-2-3/h1-2H2	InChIKey=YWXHVXCIYMPMDT-UHFFFAOYSA-N	135.22	Pred	-4.34	Pred	N		3	4	0	0	0	2	0	0	0	0	0	0	1	0	0	27.108	27.507	47.977	69.851	92.435	115.42	138.639	163.072	192.452	221.74	250.921	279.989	308.946	337.786
ClC(C1Cl)=C1Cl	7183	143.391	C3HCl3	1,2,3-trichlorocycloprop-1-ene	7	6	InChI=1S/C3HCl3/c4-1-2(5)3(1)6/h1H	InChIKey=VVRAXHKIFQWLET-UHFFFAOYSA-N	125.92	Pred	-28.11	Pred	N		3	1	0	0	0	3	0	0	0	0	0	0	0	0	0	214.178	214.333	222.106	229.861	237.588	245.291	252.962	260.604	268.22	275.806	283.362	290.895	298.402	305.889
ClC1=CC1(Cl)Cl	7184	143.391	C3HCl3	1,3,3-trichlorocycloprop-1-ene	7	6	InChI=1S/C3HCl3/c4-2-1-3(2,5)6/h1H	InChIKey=LEGNKRVYQMRAEF-UHFFFAOYSA-N	104.9	Pred	-28.56	Pred	N		3	1	0	0	0	3	0	0	0	0	0	0	0	0	0	206.249	206.413	214.615	222.759	230.837	238.857	246.83	254.761	262.651	270.51	278.33	286.12	293.882	301.616
ClC(C#CCl)Cl	7185	143.391	C3HCl3	1,3,3-trichloroprop-1-yne	7	6	InChI=1S/C3HCl3/c4-2-1-3(5)6/h3H	InChIKey=IBDIZWFZFAFXSG-UHFFFAOYSA-N	140.14	Pred	-0.28	Pred	N		3	1	0	0	0	3	0	0	0	0	0	0	0	0	0	162.397	162.543	169.842	177.069	184.239	191.373	198.477	205.558	212.614	219.655	226.66	233.652	240.625	247.58
ClC(Cl)(C#C)Cl	7186	143.391	C3HCl3	3,3,3-trichloroprop-1-yne	7	6	InChI=1S/C3HCl3/c1-2-3(4,5)6/h1H	InChIKey=RDODYSIMUILJTM-UHFFFAOYSA-N	98.97	Pred	-33.16	Pred	N		3	1	0	0	0	3	0	0	0	0	0	0	0	0	0	153.918	154.096	162.785	171.308	179.704	188.017	196.262	204.462	212.616	220.737	228.821	236.881	244.915	252.925
CC(Cl)Br	7187	143.408	C2H4BrCl	1-bromo-1-chloroethane	8	4	InChI=1S/C2H4BrCl/c1-2(3)4/h2H,1H3	InChIKey=QMSVNDSDEZTYAS-UHFFFAOYSA-N	83	Exp	-73.45	Pred	N		2	4	0	0	1	1	0	0	0	0	0	0	0	0	0	-37.497	-37.204	-18.945	1.46	22.26	43.293	64.441	85.64	106.837	128.009	149.123	170.18	191.173	212.084
ClCCBr	7188	143.408	C2H4BrCl	1-bromo-2-chloroethane	8	4	InChI=1S/C2H4BrCl/c3-1-2-4/h1-2H2	InChIKey=IBYHHJPAARCAIE-UHFFFAOYSA-N	107	Exp	-16.7	Exp	Y	(Ballschmiter 2003)	2	4	0	0	1	1	0	0	0	0	0	0	0	0	0	-39.615	-39.325	-21.093	-0.629	20.285	41.46	62.771	84.152	105.546	126.913	148.242	169.509	190.71	211.841
NOC(F)Br	7191	143.943	CH3BrFNO	O-(bromofluoromethyl)hydroxylamine	8	5	InChI=1S/CH3BrFNO/c2-1(3)5-4/h1H,4H2	InChIKey=HMGWIGDICOFVLQ-UHFFFAOYSA-N	106.4	Pred	-36.39	Pred	N		1	3	0	0	1	0	1	0	0	1	1	0	0	0	0	-193.995	-193.51	-165.628	-135.705	-105.487	-75.146	-44.778	-14.451	15.799	45.947	75.982	105.899	135.697	165.37
BrC#CC1=CN1	7193	143.971	C4H2BrN	2-(bromoethynyl)-1H-azirine	8	6	InChI=1S/C4H2BrN/c5-2-1-4-3-6-4/h3,6H	InChIKey=LKZZZKNLYJVRDU-UHFFFAOYSA-N	187.33	Pred	38.81	Pred	N		4	2	0	0	1	0	0	0	0	1	0	0	0	0	0	628.51	628.486	630.395	633.863	637.401	640.995	644.633	648.299	651.982	655.665	659.345	663.026	666.694	670.359
BrC(N1)=C1C#C	7194	143.971	C4H2BrN	2-bromo-3-ethynyl-1H-azirine	8	6	InChI=1S/C4H2BrN/c1-2-3-4(5)6-3/h1,6H	InChIKey=CTNGDLSASBSXEO-UHFFFAOYSA-N	177.84	Pred	23	Pred	N		4	2	0	0	1	0	0	0	0	1	0	0	0	0	0	618.762	618.742	621.066	624.902	628.762	632.642	636.535	640.432	644.333	648.234	652.128	656.008	659.874	663.74
CSSSC(F)	7196	144.24	C2H5FS3	1-(fluoromethyl)-3-methyltrisulfane	11	6	InChI=1S/C2H5FS3/c1-4-6-5-2-3/h2H2,1H3	InChIKey=GQSCEHFDHSYAMV-UHFFFAOYSA-N	179.33	Pred	-33.01	Pred	N		2	5	0	0	0	0	1	0	0	0	0	0	3	0	0	-159.142	-158.836	-142.587	-123.339	-102.596	-80.946	-58.714	-32.84	7.933	48.539	88.964	129.198	169.256	209.142
N#CC(Cl)(Cl)Cl	7197	144.379	C2Cl3N	2,2,2-trichloroacetonitrile	6	6	InChI=1S/C2Cl3N/c3-2(4,5)1-6	InChIKey=DRUIESSIVFYOMK-UHFFFAOYSA-N	85.7	Exp	-42	Exp	Y	(Ballschmiter 2003)	2	0	0	0	0	3	0	0	0	1	0	0	0	0	0	89.57	89.78	100.153	110.269	120.182	129.936	139.568	149.095	158.541	167.924	177.244	186.508	195.73	204.909
NC(Cl)Br	7198	144.396	CH3BrClN	bromochloromethanamine	7	4	InChI=1S/CH3BrClN/c2-1(3)4/h1H,4H2	InChIKey=URPHXJGQIRMAMM-UHFFFAOYSA-N	129.64	Pred	-26.06	Pred	N		1	3	0	0	1	1	0	0	0	1	0	0	0	0	0	-2.148	-1.798	19.229	42.203	65.432	88.775	112.156	135.521	158.84	182.084	205.25	228.335	251.332	274.229
B1=NNC=C1Br	7203	144.766	C2H2BBrN2	4-bromo-1H-1,2,3-diazaborole	8	6	InChI=1S/C2H2BBrN2/c4-2-1-5-6-3-2/h1,5H	InChIKey=ULRFIKLTXBZPFF-UHFFFAOYSA-N	225.8	Pred	41.85	Pred	N		2	2	0	1	1	0	0	0	0	2	0	0	0	0	0	123.88	124.713	169.65	216.238	262.812	309.278	355.585	401.702	447.62	493.341	538.858	584.176	629.308	674.259
PC(Br)F	7207	144.911	CH3BrFP	(bromofluoromethyl)phosphane	7	4	InChI=1S/CH3BrFP/c2-1(3)4/h1H,4H2	InChIKey=SSYJAKLDLHSPIL-UHFFFAOYSA-N	78.27	Pred	-81.66	Pred	N		1	3	0	0	1	0	1	0	0	0	0	1	0	0	0	-184.095	-183.878	-169.282	-152.526	-135.378	-118.01	-100.518	-82.97	-65.406	-47.85	-29.247	-6.547	16.338	38.97
O=PC(C)(Cl)Cl	7208	144.919	C2H3Cl2OP	(1,1-dichloroethyl)(oxo)phosphane	9	6	InChI=1S/C2H3Cl2OP/c1-2(3,4)6-5/h1H3	InChIKey=LQZUPUHJBCRYHT-UHFFFAOYSA-N	135.88	Pred	-33.28	Pred	N		2	3	0	0	0	2	0	0	0	0	1	1	0	0	0	-287.712	-287.314	-266.901	-246.346	-225.939	-205.804	-186.023	-166.63	-147.64	-129.059	-109.812	-86.822	-63.983	-41.723
O=PC(Cl)CCl	7209	144.919	C2H3Cl2OP	(1,2-dichloroethyl)(oxo)phosphane	9	6	InChI=1S/C2H3Cl2OP/c3-1-2(4)6-5/h2H,1H2	InChIKey=VLNQOTSXUGDALO-UHFFFAOYSA-N	179.98	Pred	-29.11	Pred	N		2	3	0	0	0	2	0	0	0	0	1	1	0	0	0	-313.274	-312.872	-292.269	-271.374	-250.529	-229.901	-209.58	-189.626	-170.061	-150.888	-131.036	-107.441	-83.996	-61.115
O=PCC(Cl)Cl	7211	144.919	C2H3Cl2OP	(2,2-dichloroethyl)(oxo)phosphane	9	6	InChI=1S/C2H3Cl2OP/c3-2(4)1-6-5/h2H,1H2	InChIKey=ZDYDKGDCTDWACK-UHFFFAOYSA-N	168.49	Pred	-32.46	Pred	N		2	3	0	0	0	2	0	0	0	0	1	1	0	0	0	-321.784	-321.37	-300.262	-278.857	-257.498	-236.359	-215.527	-195.06	-174.982	-155.296	-134.933	-110.826	-86.865	-63.473
O=P1C(Cl)(Cl)C1	7214	144.919	C2H3Cl2OP	2,2-dichlorophosphirane 1-oxide	9	6	InChI=1S/C2H3Cl2OP/c3-2(4)1-6(2)5/h6H,1H2	InChIKey=JLWJIVNWZHHDAJ-UHFFFAOYSA-N	146.14	Pred	-17	Pred	N		2	3	0	0	0	2	0	0	0	0	1	1	0	0	0	-90.613	-90.15	-66.489	-42.274	-17.806	6.769	31.372	55.948	80.474	104.937	130.39	159.9	189.548	218.909
O=P1C(Cl)C1Cl	7216	144.919	C2H3Cl2OP	2,3-dichlorophosphirane 1-oxide	9	6	InChI=1S/C2H3Cl2OP/c3-1-2(4)6(1)5/h1-2,6H	InChIKey=BSEVFHGTCANILZ-UHFFFAOYSA-N	174.82	Pred	-22.69	Pred	N		2	3	0	0	0	2	0	0	0	0	1	1	0	0	0	-84.058	-83.601	-60.158	-36.099	-11.758	12.714	37.232	61.737	86.198	110.598	135.997	165.447	195.054	224.365
C(C(Br)(F)F)	7217	144.947	C2H3BrF2	1-bromo-1,1-difluoroethane	8	5	InChI=1S/C2H3BrF2/c1-2(3,4)5/h1H3	InChIKey=MGCGGCMKJWCMKL-UHFFFAOYSA-N	31.28	Pred	-96.43	Pred	N		2	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-424.536	-424.201	-403.96	-381.749	-359.25	-336.598	-313.871	-291.137	-268.413	-245.74	-223.126	-200.578	-178.102	-155.697
C(F)(C(Br)F)	7218	144.947	C2H3BrF2	1-bromo-1,2-difluoroethane	8	5	InChI=1S/C2H3BrF2/c3-2(5)1-4/h2H,1H2	InChIKey=IXJVTPQKDTWLNP-UHFFFAOYSA-N	41.71	Pred	-102.1	Pred	N		2	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-349.579	-349.245	-328.787	-306.214	-283.263	-260.1	-236.825	-213.509	-190.189	-166.909	-143.672	-120.494	-97.391	-74.35
C(Br)(C(F)F)	7219	144.947	C2H3BrF2	2-bromo-1,1-difluoroethane	8	5	InChI=1S/C2H3BrF2/c3-1-2(4)5/h2H,1H2	InChIKey=JVYROUWXXSWCMI-UHFFFAOYSA-N	57.3	Exp	-75	Exp	N		2	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-387.128	-386.792	-366.376	-343.837	-320.92	-297.792	-274.558	-251.286	-228.013	-204.771	-181.588	-158.465	-135.399	-112.41
BrC#CC1=CO1	7220	144.955	C4HBrO	2-(bromoethynyl)oxirene	7	6	InChI=1S/C4HBrO/c5-2-1-4-3-6-4/h3H	InChIKey=ZIFQOTIUNVZKNF-UHFFFAOYSA-N	159.02	Pred	6.8	Pred	N		4	1	0	0	1	0	0	0	0	0	1	0	0	0	0	430.512	430.372	426.481	423.901	421.244	418.566	415.902	413.259	410.642	408.053	405.496	402.963	400.458	397.98
BrC(O1)=C1C#C	7221	144.955	C4HBrO	2-bromo-3-ethynyloxirene	7	6	InChI=1S/C4HBrO/c1-2-3-4(5)6-3/h1H	InChIKey=GVJXWTZMZBDCLE-UHFFFAOYSA-N	148.97	Pred	8.16	Pred	N		4	1	0	0	1	0	0	0	0	0	1	0	0	0	0	435.772	435.642	432.233	430.126	427.932	425.714	423.5	421.3	419.128	416.986	414.869	412.78	410.712	408.672
CPC(Cl)(C)Cl	7222	144.963	C3H7Cl2P	(1,1-dichloroethyl)(methyl)phosphane	13	6	InChI=1S/C3H7Cl2P/c1-3(4,5)6-2/h6H,1-2H3	InChIKey=OYXBPBMOXMLHAP-UHFFFAOYSA-N	92.55	Pred	-65.97	Pred	N		3	7	0	0	0	2	0	0	0	0	0	1	0	0	0	0.895	1.628	39.155	77.786	117.007	156.54	196.208	235.892	275.524	315.05	355.519	399.975	444.505	488.676
CC(P)C(Cl)Cl	7223	144.963	C3H7Cl2P	(1,1-dichloropropan-2-yl)phosphane	13	6	InChI=1S/C3H7Cl2P/c1-2(6)3(4)5/h2-3H,6H2,1H3	InChIKey=SMGBGQPIAFMWPO-UHFFFAOYSA-N	133.5	Pred	-62.05	Pred	N		3	7	0	0	0	2	0	0	0	0	0	1	0	0	0	-22.392	-21.655	16.33	55.567	95.507	135.825	176.311	216.848	257.345	297.757	339.114	384.466	429.891	474.958
ClC(CC)(P)Cl	7224	144.963	C3H7Cl2P	(1,1-dichloropropyl)phosphane	13	6	InChI=1S/C3H7Cl2P/c1-2-3(4,5)6/h2,6H2,1H3	InChIKey=USSDLAOAWRBPMI-UHFFFAOYSA-N	113.1	Pred	-51.79	Pred	N		3	7	0	0	0	2	0	0	0	0	0	1	0	0	0	33.465	34.23	73.365	113.708	154.721	196.088	237.618	279.188	320.715	362.146	404.529	450.905	497.348	543.438
CPC(CCl)Cl	7225	144.963	C3H7Cl2P	(1,2-dichloroethyl)(methyl)phosphane	13	6	InChI=1S/C3H7Cl2P/c1-6-3(5)2-4/h3,6H,2H2,1H3	InChIKey=ZRIFAZKVHMILEB-UHFFFAOYSA-N	140.04	Pred	-60.82	Pred	N		3	7	0	0	0	2	0	0	0	0	0	1	0	0	0	-6.46	-5.755	30.616	68.233	106.532	145.196	184.027	222.901	261.74	300.485	340.178	383.872	427.641	471.046
ClC(CCl)(P)C	7226	144.963	C3H7Cl2P	(1,2-dichloropropan-2-yl)phosphane	13	6	InChI=1S/C3H7Cl2P/c1-3(5,6)2-4/h2,6H2,1H3	InChIKey=HYEQLAVQWXVDHV-UHFFFAOYSA-N	138.21	Pred	-44.46	Pred	N		3	7	0	0	0	2	0	0	0	0	0	1	0	0	0	-4.862	-4.133	33.341	72	111.311	150.965	190.769	230.604	270.391	310.08	350.717	395.337	440.028	484.361
ClC(P)C(C)Cl	7227	144.963	C3H7Cl2P	(1,2-dichloropropyl)phosphane	13	6	InChI=1S/C3H7Cl2P/c1-2(4)3(5)6/h2-3H,6H2,1H3	InChIKey=IMJKIEGRHQMQLK-UHFFFAOYSA-N	133.5	Pred	-62.05	Pred	N		3	7	0	0	0	2	0	0	0	0	0	1	0	0	0	-7.682	-6.952	30.508	69.21	108.6	148.361	188.286	228.256	268.185	308.027	348.814	393.599	438.451	482.946
ClC(P)CCCl	7228	144.963	C3H7Cl2P	(1,3-dichloropropyl)phosphane	13	6	InChI=1S/C3H7Cl2P/c4-2-1-3(5)6/h3H,1-2,6H2	InChIKey=RYGXVJNERWOHGA-UHFFFAOYSA-N	159.01	Pred	-47.1	Pred	N		3	7	0	0	0	2	0	0	0	0	0	1	0	0	0	-12.618	-11.893	25.455	64.128	103.542	143.356	183.366	223.433	263.469	303.424	344.329	389.233	434.214	478.845
ClCPC(C)Cl	7229	144.963	C3H7Cl2P	(1-chloroethyl)(chloromethyl)phosphane	13	6	InChI=1S/C3H7Cl2P/c1-3(5)6-2-4/h3,6H,2H2,1H3	InChIKey=KAOYXZSKFZAUTB-UHFFFAOYSA-N	140.04	Pred	-60.82	Pred	N		3	7	0	0	0	2	0	0	0	0	0	1	0	0	0	22.668	23.377	59.865	97.582	135.967	174.724	213.649	252.612	291.537	330.375	370.162	413.947	457.814	501.318
CPCC(Cl)Cl	7230	144.963	C3H7Cl2P	(2,2-dichloroethyl)(methyl)phosphane	13	6	InChI=1S/C3H7Cl2P/c1-6-2-3(4)5/h3,6H,2H2,1H3	InChIKey=BGNGAFBCISFHEC-UHFFFAOYSA-N	127.64	Pred	-64.44	Pred	N		3	7	0	0	0	2	0	0	0	0	0	1	0	0	0	-34.655	-33.945	2.7	40.592	79.167	118.105	157.214	196.369	235.482	274.503	314.477	358.447	402.487	446.171
ClC(Cl)(C)CP	7231	144.963	C3H7Cl2P	(2,2-dichloropropyl)phosphane	13	6	InChI=1S/C3H7Cl2P/c1-3(4,5)2-6/h2,6H2,1H3	InChIKey=ISVSVSGEYPULOO-UHFFFAOYSA-N	113.1	Pred	-51.79	Pred	N		3	7	0	0	0	2	0	0	0	0	0	1	0	0	0	-51.864	-51.125	-13.069	26.189	66.113	106.395	146.832	187.313	227.742	268.08	309.365	354.636	399.98	444.965
ClC(CCl)CP	7232	144.963	C3H7Cl2P	(2,3-dichloropropyl)phosphane	13	6	InChI=1S/C3H7Cl2P/c4-1-3(5)2-6/h3H,1-2,6H2	InChIKey=ZLWZUBAJWZTRRE-UHFFFAOYSA-N	159.01	Pred	-47.1	Pred	N		3	7	0	0	0	2	0	0	0	0	0	1	0	0	0	-37.282	-36.551	0.98	39.853	79.469	119.495	159.716	199.99	240.241	280.406	321.522	366.636	411.832	456.665
ClCPCCCl	7233	144.963	C3H7Cl2P	(2-chloroethyl)(chloromethyl)phosphane	13	6	InChI=1S/C3H7Cl2P/c4-1-2-6-3-5/h6H,1-3H2	InChIKey=JUGQLJNLPOVCGW-UHFFFAOYSA-N	165.25	Pred	-45.96	Pred	N		3	7	0	0	0	2	0	0	0	0	0	1	0	0	0	10.35	11.057	47.484	85.229	123.708	162.591	201.662	240.791	279.896	318.913	358.894	402.877	446.934	490.638
ClC(Cl)CCP	7234	144.963	C3H7Cl2P	(3,3-dichloropropyl)phosphane	13	6	InChI=1S/C3H7Cl2P/c4-3(5)1-2-6/h3H,1-2,6H2	InChIKey=UFLJRPHRNCPNBH-UHFFFAOYSA-N	147.04	Pred	-50.59	Pred	N		3	7	0	0	0	2	0	0	0	0	0	1	0	0	0	-24.152	-23.433	13.64	52.04	91.186	130.744	170.494	210.313	250.099	289.803	330.469	375.128	419.868	464.25
ClC(PCC)Cl	7235	144.963	C3H7Cl2P	(dichloromethyl)(ethyl)phosphane	13	6	InChI=1S/C3H7Cl2P/c1-2-6-3(4)5/h3,6H,2H2,1H3	InChIKey=WWDNFOSPCSNRPV-UHFFFAOYSA-N	127.64	Pred	-64.44	Pred	N		3	7	0	0	0	2	0	0	0	0	0	1	0	0	0	34.941	35.65	71.96	109.493	147.703	186.278	225.022	263.815	302.567	341.235	380.86	424.472	468.173	511.506
CP(C(Cl)Cl)C	7236	144.963	C3H7Cl2P	(dichloromethyl)dimethylphosphane	13	6	InChI=1S/C3H7Cl2P/c1-6(2)3(4)5/h3H,1-2H3	InChIKey=WWCDSZBHNKXUIE-UHFFFAOYSA-N	128.56	Pred	-64.86	Pred	N		3	7	0	0	0	2	0	0	0	0	0	1	0	0	0	22.828	23.517	58.885	95.343	132.391	169.752	207.242	244.754	282.213	319.571	357.881	400.18	442.549	484.562
CP(CCl)CCl	7237	144.963	C3H7Cl2P	bis(chloromethyl)(methyl)phosphane	13	6	InChI=1S/C3H7Cl2P/c1-6(2-4)3-5/h2-3H2,1H3	InChIKey=PQXQVNMMFSQZSY-UHFFFAOYSA-N	166.11	Pred	-46.39	Pred	N		3	7	0	0	0	2	0	0	0	0	0	1	0	0	0	31.734	32.44	68.567	105.857	143.784	182.049	220.463	258.919	297.329	335.65	374.914	418.178	461.513	504.496
SC(Br)(F)	7238	144.989	CH2BrFS	bromofluoromethanethiol	6	4	InChI=1S/CH2BrFS/c2-1(3)4/h1,4H	InChIKey=DCCUHQIMVPZUQS-UHFFFAOYSA-N	101.05	Pred	-72.47	Pred	N		1	2	0	0	1	0	1	0	0	0	0	0	1	0	0	-169.044	-168.975	-162.105	-152.695	-142.753	-132.492	-122.029	-110.354	-93.706	-77.115	-60.592	-44.133	-27.73	-11.4
BrC#CC1CC1	7239	144.999	C5H5Br	(bromoethynyl)cyclopropane	11	6	InChI=1S/C5H5Br/c6-4-3-5-1-2-5/h5H,1-2H2	InChIKey=OENOXKYUOKUMQB-UHFFFAOYSA-N	145.73	Pred	14.11	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	337.702	337.89	351.036	366.427	382.318	398.534	414.96	431.509	448.133	464.785	481.435	498.071	514.68	531.252
BrC(C1=CC1)=C	7240	144.999	C5H5Br	1-(1-bromovinyl)cycloprop-1-ene	11	6	InChI=1S/C5H5Br/c1-4(6)5-2-3-5/h2H,1,3H2	InChIKey=GIJXMRXWQDXZER-UHFFFAOYSA-N	129.1	Pred	-42.89	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	334.344	334.522	347.026	361.702	376.821	392.232	407.82	423.516	439.266	455.033	470.787	486.51	502.208	517.855
BrC=CC1=CC1	7241	144.999	C5H5Br	1-(2-bromovinyl)cycloprop-1-ene	11	6	InChI=1S/C5H5Br/c6-4-3-5-1-2-5/h1,3-4H,2H2	InChIKey=PHXXXSYIJZRPRX-UHFFFAOYSA-N	143.93	Pred	-33.25	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	337.434	337.622	350.659	365.934	381.691	397.769	414.042	430.435	446.89	463.372	479.851	496.306	512.728	529.105
BrC1(C#C)CC1	7242	144.999	C5H5Br	1-bromo-1-ethynylcyclopropane	11	6	InChI=1S/C5H5Br/c1-2-5(6)3-4-5/h1H,3-4H2	InChIKey=DDJJUNOQNLJGOX-UHFFFAOYSA-N	125.33	Pred	-9.46	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	328.511	328.711	342.365	358.208	374.495	391.068	407.82	424.678	441.592	458.525	475.445	492.342	509.205	526.023
BrC1CC1C#C	7243	144.999	C5H5Br	1-bromo-2-ethynylcyclopropane	11	6	InChI=1S/C5H5Br/c1-2-4-3-5(4)6/h1,4-5H,3H2	InChIKey=NCVBJPBEEKLGTQ-UHFFFAOYSA-N	130.78	Pred	-21.94	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	329.662	329.864	343.497	359.354	375.688	392.322	409.149	426.088	443.09	460.115	477.128	494.116	511.082	528
BrC=C(C#C)C	7244	144.999	C5H5Br	1-bromo-2-methylbut-1-en-3-yne	11	6	InChI=1S/C5H5Br/c1-3-5(2)4-6/h1,4H,2H3	InChIKey=XRAUWIQMVBKIIO-UHFFFAOYSA-N	134.31	Pred	-37.28	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	280.078	280.252	292.51	306.88	321.664	336.733	351.981	367.336	382.755	398.192	413.623	429.035	444.411	459.746
BrC(C1)=C1C=C	7245	144.999	C5H5Br	1-bromo-2-vinylcycloprop-1-ene	11	6	InChI=1S/C5H5Br/c1-2-4-3-5(4)6/h2H,1,3H2	InChIKey=YRTBTHMUCPWTMP-UHFFFAOYSA-N	133.37	Pred	-28.41	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	349.291	349.472	362.124	376.969	392.276	407.892	423.706	439.638	455.634	471.652	487.663	503.654	519.611	535.529
C=C1CC(Br)=C1	7246	144.999	C5H5Br	1-bromo-3-methylenecyclobut-1-ene	11	6	InChI=1S/C5H5Br/c1-4-2-5(6)3-4/h2H,1,3H2	InChIKey=OYUGFCQVRBXOQS-UHFFFAOYSA-N	133.44	Pred	-28.69	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	286.574	286.783	300.88	317.248	334.115	351.309	368.7	386.209	403.784	421.377	438.964	456.523	474.06	491.546
BrC1=CC1C=C	7247	144.999	C5H5Br	1-bromo-3-vinylcycloprop-1-ene	11	6	InChI=1S/C5H5Br/c1-2-4-3-5(4)6/h2-4H,1H2	InChIKey=HBMUJCMOOCGARF-UHFFFAOYSA-N	128.71	Pred	-38.15	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	408.286	408.462	420.793	435.228	450.078	465.198	480.481	495.858	511.283	526.714	542.128	557.512	572.859	588.154
C=C1CC=C1Br	7248	144.999	C5H5Br	1-bromo-4-methylenecyclobut-1-ene	11	6	InChI=1S/C5H5Br/c1-4-2-3-5(4)6/h3H,1-2H2	InChIKey=VIOJILSQGSSRDM-UHFFFAOYSA-N	133.44	Pred	-28.69	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	286.142	286.353	300.54	316.996	333.954	351.232	368.707	386.305	403.963	421.634	439.306	456.949	474.561	492.129
BrC12C=C1CC2	7249	144.999	C5H5Br	1-bromobicyclo[2.1.0]pent-4-ene	11	6	InChI=1S/C5H5Br/c6-5-2-1-4(5)3-5/h3H,1-2H2	InChIKey=BRHFLOLUUQZNIF-UHFFFAOYSA-N	126.77	Pred	-13.04	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	382.895	383.112	397.676	414.578	432.004	449.766	467.725	485.792	503.912	522.05	540.165	558.251	576.304	594.297
BrC1=CC=CC1	7250	144.999	C5H5Br	1-bromocyclopenta-1,3-diene	11	6	InChI=1S/C5H5Br/c6-5-3-1-2-4-5/h1-3H,4H2	InChIKey=OZDZHQJWJQHHMD-UHFFFAOYSA-N	144.07	Pred	-33.8	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	185.647	185.87	200.911	218.381	236.449	254.912	273.615	292.466	311.401	330.376	349.346	368.304	387.229	406.124
CC#CC=CBr	7251	144.999	C5H5Br	1-bromopent-1-en-3-yne	11	6	InChI=1S/C5H5Br/c1-2-3-4-5-6/h4-5H,1H3	InChIKey=JWMDXOZAHLAFCU-UHFFFAOYSA-N	148.79	Pred	3.49	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	269.032	269.194	280.726	294.374	308.458	322.839	337.416	352.113	366.876	381.668	396.456	411.234	425.984	440.691
BrC=CCC#C	7252	144.999	C5H5Br	1-bromopent-1-en-4-yne	11	6	InChI=1S/C5H5Br/c1-2-3-4-5-6/h1,4-5H,3H2	InChIKey=FFPBSOYFGWVHJC-UHFFFAOYSA-N	140.47	Pred	-28.5	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	294.85	295.02	307.22	321.594	336.432	351.575	366.917	382.381	397.917	413.477	429.039	444.579	460.094	475.57
CC=CC#CBr	7253	144.999	C5H5Br	1-bromopent-3-en-1-yne	11	6	InChI=1S/C5H5Br/c1-2-3-4-5-6/h2-3H,1H3	InChIKey=OSSFIMFGDYDRTR-UHFFFAOYSA-N	148.79	Pred	3.49	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	292.394	292.551	304.017	317.614	331.665	346.03	360.595	375.293	390.061	404.856	419.658	434.444	449.205	463.925
BrC1=CC12CC2	7254	144.999	C5H5Br	1-bromospiro[2.2]pent-1-ene	11	6	InChI=1S/C5H5Br/c6-4-3-5(4)1-2-5/h3H,1-2H2	InChIKey=ASXMUMUTBBQGJV-UHFFFAOYSA-N	126.77	Pred	-13.04	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	398.269	398.468	412.288	428.361	444.917	461.778	478.833	495.996	513.216	530.449	547.672	564.867	582.033	599.15
C=C(C#C)CBr	7255	144.999	C5H5Br	2-(bromomethyl)but-1-en-3-yne	11	6	InChI=1S/C5H5Br/c1-3-5(2)4-6/h1H,2,4H2	InChIKey=PIFFRCSGLNOJOH-UHFFFAOYSA-N	125.55	Pred	-38.18	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	285.745	285.909	297.826	311.889	326.38	341.155	356.12	371.189	386.323	401.477	416.62	431.75	446.843	461.901
BrC1CC2=C1C2	7256	144.999	C5H5Br	2-bromobicyclo[2.1.0]pent-1(4)-ene	11	6	InChI=1S/C5H5Br/c6-5-2-3-1-4(3)5/h5H,1-2H2	InChIKey=MCSQRUUVWQPUOT-UHFFFAOYSA-N	136.84	Pred	-15.78	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	609.586	609.79	623.791	640.103	656.935	674.092	691.442	708.908	726.427	743.958	761.471	778.957	796.406	813.799
BrC1CC2=CC21	7257	144.999	C5H5Br	2-bromobicyclo[2.1.0]pent-4-ene	11	6	InChI=1S/C5H5Br/c6-5-2-3-1-4(3)5/h1,4-5H,2H2	InChIKey=FZVJKKHERWSTRP-UHFFFAOYSA-N	132.21	Pred	-25.52	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	390.613	390.834	405.544	422.605	440.197	458.121	476.243	494.474	512.762	531.064	549.341	567.591	585.797	603.962
BrC1=CCC=C1	7258	144.999	C5H5Br	2-bromocyclopenta-1,3-diene	11	6	InChI=1S/C5H5Br/c6-5-3-1-2-4-5/h1,3-4H,2H2	InChIKey=MENOKTVICXNRDJ-UHFFFAOYSA-N	144.07	Pred	-33.8	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	186.217	186.44	201.467	218.916	236.964	255.396	274.07	292.886	311.788	330.723	349.66	368.581	387.472	406.328
CC#CC(Br)=C	7259	144.999	C5H5Br	2-bromopent-1-en-3-yne	11	6	InChI=1S/C5H5Br/c1-3-4-5(2)6/h2H2,1H3	InChIKey=ZABZPCONMTXUGV-UHFFFAOYSA-N	134.09	Pred	-6.12	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	264.261	264.412	275.46	288.58	302.106	315.91	329.891	343.984	358.141	372.314	386.486	400.638	414.759	428.841
BrC(CC#C)=C	7260	144.999	C5H5Br	2-bromopent-1-en-4-yne	11	6	InChI=1S/C5H5Br/c1-3-4-5(2)6/h1H,2,4H2	InChIKey=NKGNONKYSDJTKO-UHFFFAOYSA-N	125.55	Pred	-38.18	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	293.91	294.082	306.278	320.614	335.379	350.437	365.672	381.02	396.427	411.859	427.284	442.687	458.06	473.399
BrC(C1C=C1)=C	7261	144.999	C5H5Br	3-(1-bromovinyl)cycloprop-1-ene	11	6	InChI=1S/C5H5Br/c1-4(6)5-2-3-5/h2-3,5H,1H2	InChIKey=SCNJFTHUKBPRBD-UHFFFAOYSA-N	124.41	Pred	-52.64	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	340.35	340.52	352.719	367.064	381.833	396.874	412.075	427.379	442.727	458.083	473.422	488.737	504.014	519.237
BrC=CC1C=C1	7262	144.999	C5H5Br	3-(2-bromovinyl)cycloprop-1-ene	11	6	InChI=1S/C5H5Br/c6-4-3-5-1-2-5/h1-5H	InChIKey=OZARKDDXGMLCSD-UHFFFAOYSA-N	139.36	Pred	-42.96	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	346.836	347.024	359.951	375.081	390.669	406.557	422.627	438.81	455.047	471.298	487.537	503.759	519.938	536.076
BrC=C1CC=C1	7263	144.999	C5H5Br	3-(bromomethylene)cyclobut-1-ene	11	6	InChI=1S/C5H5Br/c6-4-5-2-1-3-5/h1-2,4H,3H2	InChIKey=IOIKHTBAIGBKQL-UHFFFAOYSA-N	144	Pred	-33.53	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	281.565	281.774	295.842	312.23	329.149	346.408	363.877	381.475	399.136	416.824	434.505	452.165	469.796	487.377
C=CC1=CC1Br	7264	144.999	C5H5Br	3-bromo-1-vinylcycloprop-1-ene	11	6	InChI=1S/C5H5Br/c1-2-4-3-5(4)6/h2-3,5H,1H2	InChIKey=FFPGSFALLNOKND-UHFFFAOYSA-N	128.71	Pred	-38.15	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	335.232	335.421	348.553	363.898	379.71	395.831	412.141	428.565	445.051	461.555	478.05	494.522	510.964	527.355
BrC1(C=C)C=C1	7265	144.999	C5H5Br	3-bromo-3-vinylcycloprop-1-ene	11	6	InChI=1S/C5H5Br/c1-2-5(6)3-4-5/h2-4H,1H2	InChIKey=UPNPYFWCQCJYQN-UHFFFAOYSA-N	118.5	Pred	-35.44	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	346.053	346.239	359.263	374.427	390.009	405.865	421.886	438	454.164	470.337	486.495	502.629	518.721	534.765
C=C1C(Br)C=C1	7266	144.999	C5H5Br	3-bromo-4-methylenecyclobut-1-ene	11	6	InChI=1S/C5H5Br/c1-4-2-3-5(4)6/h2-3,5H,1H2	InChIKey=AUFCHUWSOCKOMF-UHFFFAOYSA-N	128.79	Pred	-38.43	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	286.476	286.68	300.687	316.959	333.729	350.812	368.087	385.478	402.925	420.389	437.846	455.276	472.666	490.018
BrC1C2=CC2C1	7267	144.999	C5H5Br	3-bromobicyclo[2.1.0]pent-4-ene	11	6	InChI=1S/C5H5Br/c6-5-2-3-1-4(3)5/h1,3,5H,2H2	InChIKey=BNDRFZDELLGFPF-UHFFFAOYSA-N	132.21	Pred	-25.52	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	499.953	500.173	514.82	531.749	549.16	566.871	584.758	602.74	620.771	638.809	656.823	674.809	692.747	710.64
BrC(C#C)C=C	7268	144.999	C5H5Br	3-bromopent-1-en-4-yne	11	6	InChI=1S/C5H5Br/c1-3-5(6)4-2/h1,4-5H,2H2	InChIKey=DJNLPAFKWIIHIS-UHFFFAOYSA-N	117.9	Pred	-40.93	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	297.678	297.851	310.133	324.556	339.413	354.558	369.889	385.331	400.844	416.372	431.897	447.403	462.885	478.328
CC=C(C#C)Br	7269	144.999	C5H5Br	3-bromopent-3-en-1-yne	11	6	InChI=1S/C5H5Br/c1-3-5(6)4-2/h1,4H,2H3	InChIKey=BEXNILYPWYMSNT-UHFFFAOYSA-N	134.31	Pred	-37.28	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	275.083	275.24	286.717	300.293	314.28	328.547	342.99	357.542	372.158	386.793	401.421	416.03	430.604	445.142
C=C(C#CBr)C	7270	144.999	C5H5Br	4-bromo-2-methylbut-1-en-3-yne	11	6	InChI=1S/C5H5Br/c1-5(2)3-4-6/h1H2,2H3	InChIKey=VJTCKSRBZTXHSC-UHFFFAOYSA-N	134.09	Pred	-6.12	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	295.677	295.84	307.619	321.491	335.789	350.37	365.141	380.025	394.975	409.952	424.922	439.873	454.795	469.679
BrC(C)=CC#C	7271	144.999	C5H5Br	4-bromopent-3-en-1-yne	11	6	InChI=1S/C5H5Br/c1-3-4-5(2)6/h1,4H,2H3	InChIKey=UDXDNHIJSUMHAO-UHFFFAOYSA-N	134.31	Pred	-37.28	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	276.91	277.081	289.249	303.533	318.232	333.216	348.382	363.66	378.997	394.362	409.714	425.047	440.355	455.623
BrC1C2(C1)C=C2	7272	144.999	C5H5Br	4-bromospiro[2.2]pent-1-ene	11	6	InChI=1S/C5H5Br/c6-4-3-5(4)1-2-5/h1-2,4H,3H2	InChIKey=ZMKIQAMZTJRSOC-UHFFFAOYSA-N	122.06	Pred	-22.79	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	388.135	388.343	402.355	418.609	435.332	452.351	469.548	486.851	504.194	521.556	538.9	556.21	573.481	590.706
BrC1C2=C1CC2	7273	144.999	C5H5Br	5-bromobicyclo[2.1.0]pent-1(4)-ene	11	6	InChI=1S/C5H5Br/c6-5-3-1-2-4(3)5/h5H,1-2H2	InChIKey=MOZHLBFHNBKKJZ-UHFFFAOYSA-N	136.84	Pred	-15.78	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	599.993	600.2	614.374	630.855	647.845	665.157	682.655	700.259	717.914	735.578	753.229	770.846	788.418	805.944
BrC1=C2CCC12	7274	144.999	C5H5Br	5-bromobicyclo[2.1.0]pent-4-ene	11	6	InChI=1S/C5H5Br/c6-5-3-1-2-4(3)5/h3H,1-2H2	InChIKey=XWBJGJHDNFGXOB-UHFFFAOYSA-N	136.84	Pred	-15.78	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	507.999	508.21	522.53	539.132	556.225	573.631	591.22	608.918	626.671	644.433	662.177	679.895	697.571	715.199
BrC1C=CC=C1	7275	144.999	C5H5Br	5-bromocyclopenta-1,3-diene	11	6	InChI=1S/C5H5Br/c6-5-3-1-2-4-5/h1-5H	InChIKey=PDKZJEILMGDSCG-UHFFFAOYSA-N	139.5	Pred	-43.52	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	191.711	191.933	206.805	224.116	242.04	260.345	278.896	297.592	316.368	335.183	353.997	372.804	391.579	410.315
BrCC#CC=C	7276	144.999	C5H5Br	5-bromopent-1-en-3-yne	11	6	InChI=1S/C5H5Br/c1-2-3-4-5-6/h2H,1,5H2	InChIKey=YRCJIMKMXXFHFI-UHFFFAOYSA-N	140.26	Pred	2.66	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	279.205	279.369	291.311	305.431	320.012	334.909	350.011	365.239	380.542	395.872	411.209	426.528	441.824	457.085
C=CCC#CBr	7277	144.999	C5H5Br	5-bromopent-1-en-4-yne	11	6	InChI=1S/C5H5Br/c1-2-3-4-5-6/h2H,1,3H2	InChIKey=KQXOPYNKYVNYBJ-UHFFFAOYSA-N	140.26	Pred	2.66	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	313.878	314.052	326.352	340.829	355.774	371.038	386.512	402.111	417.792	433.499	449.216	464.912	480.591	496.229
BrCC=CC#C	7278	144.999	C5H5Br	5-bromopent-3-en-1-yne	11	6	InChI=1S/C5H5Br/c1-2-3-4-5-6/h1,3-4H,5H2	InChIKey=DTEFNNCAKDJTRT-UHFFFAOYSA-N	140.47	Pred	-28.5	Pred	N		5	5	0	0	1	0	0	0	0	0	0	0	0	0	0	283.229	283.402	295.666	310.119	325.039	340.27	355.704	371.262	386.892	402.549	418.205	433.846	449.457	465.036
CSC(Cl)(C)Cl	7279	145.041	C3H6Cl2S	(1,1-dichloroethyl)(methyl)sulfane	12	6	InChI=1S/C3H6Cl2S/c1-3(4,5)6-2/h1-2H3	InChIKey=KFQXMEPMXFWBSM-UHFFFAOYSA-N	120.89	Pred	-48	Pred	N		3	6	0	0	0	2	0	0	0	0	0	0	1	0	0	-21.601	-21.019	8.648	39.812	71.734	104.08	136.654	170.408	209.067	247.575	285.921	324.098	362.097	399.92
CSC(Cl)(CCl)	7280	145.041	C3H6Cl2S	(1,2-dichloroethyl)(methyl)sulfane	12	6	InChI=1S/C3H6Cl2S/c1-6-3(5)2-4/h3H,2H2,1H3	InChIKey=UYNGMCMAIHQODZ-UHFFFAOYSA-N	166.19	Pred	-43.49	Pred	N		3	6	0	0	0	2	0	0	0	0	0	0	1	0	0	-16.825	-16.263	12.721	43.328	74.771	106.685	138.853	172.228	210.511	248.662	286.653	324.478	362.128	399.61
C(Cl)SC(Cl)(C)	7281	145.041	C3H6Cl2S	(1-chloroethyl)(chloromethyl)sulfane	12	6	InChI=1S/C3H6Cl2S/c1-3(5)6-2-4/h3H,2H2,1H3	InChIKey=ALXCOLYLIXNTQA-UHFFFAOYSA-N	166.19	Pred	-43.49	Pred	N		3	6	0	0	0	2	0	0	0	0	0	0	1	0	0	-17.567	-17.002	12.104	42.838	74.416	106.463	138.769	172.286	210.716	249.013	287.148	325.119	362.922	400.553
CSCC(Cl)Cl	7282	145.041	C3H6Cl2S	(2,2-dichloroethyl)(methyl)sulfane	12	6	InChI=1S/C3H6Cl2S/c1-6-2-3(4)5/h3H,2H2,1H3	InChIKey=RCMJEFAQSXRTCH-UHFFFAOYSA-N	154.38	Pred	-46.93	Pred	N		3	6	0	0	0	2	0	0	0	0	0	0	1	0	0	-9.401	-8.833	20.428	51.307	83.018	115.2	147.629	181.264	219.813	258.225	296.481	334.561	372.475	410.217
C(Cl)SC(CCl)	7283	145.041	C3H6Cl2S	(2-chloroethyl)(chloromethyl)sulfane	12	6	InChI=1S/C3H6Cl2S/c4-1-2-6-3-5/h1-3H2	InChIKey=HHQVSDLFPSFPST-UHFFFAOYSA-N	190.17	Pred	-28.99	Pred	N		3	6	0	0	0	2	0	0	0	0	0	0	1	0	0	-7.393	-6.84	21.618	51.786	82.837	114.385	146.211	179.256	217.221	255.066	292.751	330.279	367.635	404.823
ClC(SCC)Cl	7284	145.041	C3H6Cl2S	(dichloromethyl)(ethyl)sulfane	12	6	InChI=1S/C3H6Cl2S/c1-2-6-3(4)5/h3H,2H2,1H3	InChIKey=IJGONUFAMRMFHF-UHFFFAOYSA-N	154.38	Pred	-46.93	Pred	N		3	6	0	0	0	2	0	0	0	0	0	0	1	0	0	8.853	9.407	37.998	68.215	99.279	130.822	162.621	195.637	233.572	271.373	309.021	346.5	383.823	420.966
SC(Cl)(CC)Cl	7285	145.041	C3H6Cl2S	1,1-dichloropropane-1-thiol	12	6	InChI=1S/C3H6Cl2S/c1-2-3(4,5)6/h6H,2H2,1H3	InChIKey=OXJQXVOGDVXFNI-UHFFFAOYSA-N	134.66	Pred	-42.95	Pred	N		3	6	0	0	0	2	0	0	0	0	0	0	1	0	0	-24.551	-23.961	6.27	38.062	70.659	103.709	137.001	171.494	210.899	250.166	289.27	328.212	366.975	405.575
SC(C(Cl)Cl)C	7286	145.041	C3H6Cl2S	1,1-dichloropropane-2-thiol	12	6	InChI=1S/C3H6Cl2S/c1-2(6)3(4)5/h2-3,6H,1H3	InChIKey=IJSNLXSKIXEXMV-UHFFFAOYSA-N	154.32	Pred	-53.42	Pred	N		3	6	0	0	0	2	0	0	0	0	0	0	1	0	0	-32.107	-31.524	-1.469	30.196	62.695	95.663	128.878	163.3	202.635	241.834	280.87	319.745	358.442	396.968
SC(C(C)Cl)Cl	7287	145.041	C3H6Cl2S	1,2-dichloropropane-1-thiol	12	6	InChI=1S/C3H6Cl2S/c1-2(4)3(5)6/h2-3,6H,1H3	InChIKey=WXCPOZHWWLLQGA-UHFFFAOYSA-N	154.32	Pred	-53.42	Pred	N		3	6	0	0	0	2	0	0	0	0	0	0	1	0	0	-36.768	-36.184	-6.052	25.696	58.27	91.319	124.617	159.119	198.535	237.815	276.933	315.883	354.663	393.274
SC(C)(CCl)Cl	7288	145.041	C3H6Cl2S	1,2-dichloropropane-2-thiol	12	6	InChI=1S/C3H6Cl2S/c1-3(5,6)2-4/h6H,2H2,1H3	InChIKey=CQSUWKIRMYJJBK-UHFFFAOYSA-N	158.85	Pred	-35.89	Pred	N		3	6	0	0	0	2	0	0	0	0	0	0	1	0	0	-42.987	-42.401	-12.345	19.273	51.692	84.554	117.651	151.946	191.145	230.201	269.096	307.82	346.371	384.743
SC(Cl)(CCCl)	7289	145.041	C3H6Cl2S	1,3-dichloropropane-1-thiol	12	6	InChI=1S/C3H6Cl2S/c4-2-1-3(5)6/h3,6H,1-2H2	InChIKey=VHADBLHGLCMGQJ-UHFFFAOYSA-N	178.86	Pred	-38.76	Pred	N		3	6	0	0	0	2	0	0	0	0	0	0	1	0	0	-31.767	-31.191	-1.574	29.738	61.931	94.618	127.577	161.758	200.856	239.831	278.648	317.299	355.782	394.099
SC(CCl)(CCl)	7290	145.041	C3H6Cl2S	1,3-dichloropropane-2-thiol	12	6	InChI=1S/C3H6Cl2S/c4-1-3(6)2-5/h3,6H,1-2H2	InChIKey=KJXQVVUCGUUSHC-UHFFFAOYSA-N	190.11	Pred	-35.47	Pred	N		3	6	0	0	0	2	0	0	0	0	0	0	1	0	0	-30.571	-29.99	-0.164	31.353	63.759	96.659	129.83	164.219	203.532	242.715	281.741	320.599	359.29	397.814
SCC(Cl)(C)Cl	7291	145.041	C3H6Cl2S	2,2-dichloropropane-1-thiol	12	6	InChI=1S/C3H6Cl2S/c1-3(4,5)2-6/h6H,2H2,1H3	InChIKey=FWCURMQLMOZIDQ-UHFFFAOYSA-N	134.66	Pred	-42.95	Pred	N		3	6	0	0	0	2	0	0	0	0	0	0	1	0	0	-44.976	-44.381	-13.89	18.16	51.002	84.287	117.81	152.522	192.141	231.619	270.931	310.071	349.031	387.824
SC(C(Cl)CCl)	7292	145.041	C3H6Cl2S	2,3-dichloropropane-1-thiol	12	6	InChI=1S/C3H6Cl2S/c4-1-3(5)2-6/h3,6H,1-2H2	InChIKey=XEXDIHITHYLRAU-UHFFFAOYSA-N	178.86	Pred	-38.76	Pred	N		3	6	0	0	0	2	0	0	0	0	0	0	1	0	0	-32.311	-31.731	-1.897	29.626	62.026	94.92	128.081	162.456	201.752	240.926	279.938	318.781	357.462	395.965
SC(CC(Cl)Cl)	7293	145.041	C3H6Cl2S	3,3-dichloropropane-1-thiol	12	6	InChI=1S/C3H6Cl2S/c4-3(5)1-2-6/h3,6H,1-2H2	InChIKey=HSKCATJIYROPOZ-UHFFFAOYSA-N	167.35	Pred	-42.12	Pred	N		3	6	0	0	0	2	0	0	0	0	0	0	1	0	0	-24.064	-23.47	6.992	39.159	72.21	105.759	139.584	174.63	214.594	254.438	294.125	333.644	373.001	412.188
OC(Cl)Br	7298	145.38	CH2BrClO	bromochloromethanol	6	4	InChI=1S/CH2BrClO/c2-1(3)4/h1,4H	InChIKey=OBWGEQGGFOVQDA-UHFFFAOYSA-N	146.99	Pred	-32.21	Pred	N		1	2	0	0	1	1	0	0	0	0	1	0	0	0	0	-197.298	-197.07	-182.235	-165.664	-148.982	-132.257	-115.539	-98.854	-82.222	-65.643	-49.133	-32.68	-16.3	0.014
ClC1CC1(Cl)Cl	7299	145.407	C3H3Cl3	1,1,2-trichlorocyclopropane	9	6	InChI=1S/C3H3Cl3/c4-2-1-3(2,5)6/h2H,1H2	InChIKey=IXIBEFDEGKUBRQ-UHFFFAOYSA-N	111.96	Pred	-35.26	Pred	N		3	3	0	0	0	3	0	0	0	0	0	0	0	0	0	51.59	52.009	73.214	94.814	116.602	138.471	160.356	182.206	204.007	225.735	247.386	268.95	290.434	311.83
CC(Cl)=C(Cl)Cl	7300	145.407	C3H3Cl3	1,1,2-trichloroprop-1-ene	9	6	InChI=1S/C3H3Cl3/c1-2(4)3(5)6/h1H3	InChIKey=LIPPKMMVZOHCIF-UHFFFAOYSA-N	118	Exp	-73.34	Pred	N		3	3	0	0	0	3	0	0	0	0	0	0	0	0	0	-9.572	-9.193	9.986	29.458	49.088	68.785	88.496	108.181	127.819	147.397	166.888	186.31	205.646	224.903
ClCC=C(Cl)Cl	7301	145.407	C3H3Cl3	1,1,3-trichloroprop-1-ene	9	6	InChI=1S/C3H3Cl3/c4-2-1-3(5)6/h1H,2H2	InChIKey=JFEVIPGMXQNRRF-UHFFFAOYSA-N	131.5	Exp	-56.49	Pred	N		3	3	0	0	0	3	0	0	0	0	0	0	0	0	0	2.66	3.044	22.728	42.787	63.051	83.414	103.808	124.194	144.535	164.824	185.041	205.175	225.242	245.228
ClC1C(Cl)C1Cl	7302	145.407	C3H3Cl3	1,2,3-trichlorocyclopropane	9	6	InChI=1S/C3H3Cl3/c4-1-2(5)3(1)6/h1-3H	InChIKey=PALOVZYYXHMYGK-UHFFFAOYSA-N	142.42	Pred	-40.44	Pred	N		3	3	0	0	0	3	0	0	0	0	0	0	0	0	0	50.723	51.134	72.203	93.708	115.434	137.252	159.101	180.923	202.7	224.41	246.048	267.599	289.07	310.454
ClCC(Cl)=CCl	7303	145.407	C3H3Cl3	1,2,3-trichloroprop-1-ene	9	6	InChI=1S/C3H3Cl3/c4-1-3(6)2-5/h1H,2H2	InChIKey=HIILBTHBHCLUER-UHFFFAOYSA-N	142	Exp	-56.49	Pred	N		3	3	0	0	0	3	0	0	0	0	0	0	0	0	0	-2.278	-1.881	18.191	38.639	59.286	80.032	100.794	121.551	142.259	162.912	183.491	203.991	224.411	244.754
ClC(C=CCl)Cl	7304	145.407	C3H3Cl3	1,3,3-trichloroprop-1-ene	9	6	InChI=1S/C3H3Cl3/c4-2-1-3(5)6/h1-3H	InChIKey=KHMZDLNSWZGRDB-UHFFFAOYSA-N	130.71	Pred	-58.63	Pred	N		3	3	0	0	0	3	0	0	0	0	0	0	0	0	0	6.024	6.418	26.384	46.72	67.26	87.892	108.555	129.201	149.809	170.36	190.832	211.239	231.559	251.808
ClC(C(Cl)=C)Cl	7305	145.407	C3H3Cl3	2,3,3-trichloroprop-1-ene	9	6	InChI=1S/C3H3Cl3/c1-2(4)3(5)6/h3H,1H2	InChIKey=IBQFTAQXUFAALH-UHFFFAOYSA-N	115.54	Pred	-68.38	Pred	N		3	3	0	0	0	3	0	0	0	0	0	0	0	0	0	-0.799	-0.412	19.187	39.11	59.199	79.355	99.52	119.661	139.751	159.771	179.711	199.574	219.359	239.059
ClC(Cl)(C=C)Cl	7306	145.407	C3H3Cl3	3,3,3-trichloroprop-1-ene	9	6	InChI=1S/C3H3Cl3/c1-2-3(4,5)6/h2H,1H2	InChIKey=VKEIPALYOJMDAC-UHFFFAOYSA-N	114.5	Exp	-30	Exp	N		3	3	0	0	0	3	0	0	0	0	0	0	0	0	0	15.47	15.876	36.46	57.305	78.283	99.308	120.333	141.326	162.26	183.129	203.91	224.618	245.244	265.784
NC(Br)(F)(F)	7307	145.935	CH2BrF2N	bromodifluoromethanamine	7	5	InChI=1S/CH2BrF2N/c2-1(3,4)5/h5H2	InChIKey=GVKJHEUIQOAFAC-UHFFFAOYSA-N	73.79	Pred	-48.02	Pred	N		1	2	0	0	1	0	2	0	0	1	0	0	0	0	0	-372.127	-371.724	-348.204	-322.895	-297.451	-271.955	-246.478	-221.047	-195.687	-170.405	-145.221	-120.124	-95.118	-70.205
BrC(C1=CN1)=C	7309	145.987	C4H4BrN	2-(1-bromovinyl)-1H-azirine	10	6	InChI=1S/C4H4BrN/c1-3(5)4-2-6-4/h2,6H,1H2	InChIKey=CIZOJFZUWJWRPX-UHFFFAOYSA-N	164.87	Pred	14.43	Pred	N		4	4	0	0	1	0	0	0	0	1	0	0	0	0	0	460.749	460.987	476.526	494.089	511.97	530.045	548.222	566.444	584.669	602.867	621.025	639.131	657.173	675.159
BrC=CC1=CN1	7310	145.987	C4H4BrN	2-(2-bromovinyl)-1H-azirine	10	6	InChI=1S/C4H4BrN/c5-2-1-4-3-6-4/h1-3,6H	InChIKey=IEPCKYFMSFTYNS-UHFFFAOYSA-N	178.73	Pred	23.8	Pred	N		4	4	0	0	1	0	0	0	0	1	0	0	0	0	0	460.602	460.839	476.255	493.742	511.586	529.644	547.816	566.045	584.288	602.511	620.694	638.829	656.905	674.924
BrC#CC1CN1	7311	145.987	C4H4BrN	2-(bromoethynyl)aziridine	10	6	InChI=1S/C4H4BrN/c5-2-1-4-3-6-4/h4,6H,3H2	InChIKey=FOXXJKDKCQWLLR-UHFFFAOYSA-N	180.42	Pred	31.4	Pred	N		4	4	0	0	1	0	0	0	0	1	0	0	0	0	0	444.879	445.127	461.219	479.438	498.058	516.921	535.925	555.002	574.104	593.203	612.271	631.298	650.276	669.201
BrC1(C#C)CN1	7312	145.987	C4H4BrN	2-bromo-2-ethynylaziridine	10	6	InChI=1S/C4H4BrN/c1-2-4(5)3-6-4/h1,6H,3H2	InChIKey=LVRKEYGAFZGNKP-UHFFFAOYSA-N	161.33	Pred	14.23	Pred	N		4	4	0	0	1	0	0	0	0	1	0	0	0	0	0	434.22	434.476	450.978	469.529	488.422	507.509	526.702	545.943	565.191	584.42	603.607	622.749	641.832	660.856
BrC1C(C#C)N1	7313	145.987	C4H4BrN	2-bromo-3-ethynylaziridine	10	6	InChI=1S/C4H4BrN/c1-2-3-4(5)6-3/h1,3-4,6H	InChIKey=BUYBBTNRWDZDOH-UHFFFAOYSA-N	166.44	Pred	9.44	Pred	N		4	4	0	0	1	0	0	0	0	1	0	0	0	0	0	426.471	426.727	443.205	461.786	480.731	499.883	519.154	538.483	557.823	577.137	596.421	615.658	634.838	653.962
BrC(N1)=C1C=C	7314	145.987	C4H4BrN	2-bromo-3-vinyl-1H-azirine	10	6	InChI=1S/C4H4BrN/c1-2-3-4(5)6-3/h2,6H,1H2	InChIKey=WXUOYLKRJAPRTB-UHFFFAOYSA-N	168.86	Pred	28.83	Pred	N		4	4	0	0	1	0	0	0	0	1	0	0	0	0	0	474.879	475.116	490.67	508.267	526.208	544.366	562.642	580.972	599.324	617.654	635.95	654.198	672.392	690.523
BrC1CC2=C1N2	7315	145.987	C4H4BrN	2-bromo-5-azabicyclo[2.1.0]pent-1(4)-ene	10	6	InChI=1S/C4H4BrN/c5-2-1-3-4(2)6-3/h2,6H,1H2	InChIKey=FIRZABMBGRPKKI-UHFFFAOYSA-N	172.11	Pred	14.11	Pred	N		4	4	0	0	1	0	0	0	0	1	0	0	0	0	0	781.321	781.59	798.611	817.755	837.263	856.971	876.783	896.627	916.46	936.26	956.006	975.681	995.296	1014.835
ClC1C(Cl)(Cl)N1	7325	146.395	C2H2Cl3N	2,2,3-trichloroaziridine	8	6	InChI=1S/C2H2Cl3N/c3-1-2(4,5)6-1/h1,6H	InChIKey=JMTRVZOYHOXODM-UHFFFAOYSA-N	148.8	Pred	22.37	Pred	N		2	2	0	0	0	3	0	0	0	1	0	0	0	0	0	133.414	133.884	157.635	181.619	205.667	229.693	253.647	277.508	301.256	324.9	348.429	371.851	395.155	418.365
CSSC(Cl)(F)	7326	146.622	C2H4ClFS2	1-(chlorofluoromethyl)-2-methyldisulfane	10	6	InChI=1S/C2H4ClFS2/c1-5-6-2(3)4/h2H,1H3	InChIKey=MIMBSHSAAQKUSK-UHFFFAOYSA-N	150.68	Pred	-51.11	Pred	N		2	4	0	0	0	1	1	0	0	0	0	0	2	0	0	-185.434	-185.095	-167.427	-147.721	-127.022	-105.743	-84.108	-60.086	-26.164	7.609	41.222	74.668	107.96	141.101
C(Cl)SSC(F)	7327	146.622	C2H4ClFS2	1-(chloromethyl)-2-(fluoromethyl)disulfane	10	6	InChI=1S/C2H4ClFS2/c3-1-5-6-2-4/h1-2H2	InChIKey=NXZWTFYBWAGQTP-UHFFFAOYSA-N	175.4	Pred	-36.4	Pred	N		2	4	0	0	0	1	1	0	0	0	0	0	2	0	0	-162.8	-162.471	-145.405	-126.22	-105.991	-85.151	-63.927	-40.303	-6.777	26.612	59.845	92.917	125.841	158.614
PC(Cl)=C(Cl)F	7330	146.91	C2H2Cl2FP	(1,2-dichloro-2-fluorovinyl)phosphane	8	6	InChI=1S/C2H2Cl2FP/c3-1(5)2(4)6/h6H2	InChIKey=ZLVKNMJGMDWOKM-UHFFFAOYSA-N	105.57	Pred	-77.04	Pred	N		2	2	0	0	0	2	1	0	0	0	0	1	0	0	0	-122.216	-121.919	-106.573	-90.908	-75.093	-59.211	-43.314	-27.439	-11.593	4.205	21.022	41.928	63.003	83.827
PC(F)=C(Cl)Cl	7331	146.91	C2H2Cl2FP	(2,2-dichloro-1-fluorovinyl)phosphane	8	6	InChI=1S/C2H2Cl2FP/c3-1(4)2(5)6/h6H2	InChIKey=NBXCYWYPPMYGPA-UHFFFAOYSA-N	105.57	Pred	-77.04	Pred	N		2	2	0	0	0	2	1	0	0	0	0	1	0	0	0	-153.366	-153.056	-137.203	-121.037	-104.729	-88.358	-71.977	-55.61	-39.281	-22.996	-5.684	15.703	37.271	58.578
FC1C(Cl)(Cl)P1	7332	146.91	C2H2Cl2FP	2,2-dichloro-3-fluorophosphirane	8	6	InChI=1S/C2H2Cl2FP/c3-2(4)1(5)6-2/h1,6H	InChIKey=WRFZGAUDRCGPPF-UHFFFAOYSA-N	76.76	Pred	-56.57	Pred	N		2	2	0	0	0	2	1	0	0	0	0	1	0	0	0	-21.481	-21.134	-3.484	14.547	32.735	50.992	69.262	87.517	105.734	123.907	143.102	166.383	189.83	213.031
ClC1C(F)(Cl)P1	7333	146.91	C2H2Cl2FP	2,3-dichloro-2-fluorophosphirane	8	6	InChI=1S/C2H2Cl2FP/c3-1-2(4,5)6-1/h1,6H	InChIKey=ASRGPDKMTBIWJM-UHFFFAOYSA-N	90.17	Pred	-52.66	Pred	N		2	2	0	0	0	2	1	0	0	0	0	1	0	0	0	-42.764	-42.424	-25.106	-7.413	10.444	28.372	46.313	64.229	82.118	99.963	118.822	141.77	164.889	187.753
OC(Br)(F)(F)	7334	146.919	CHBrF2O	bromodifluoromethanol	6	5	InChI=1S/CHBrF2O/c2-1(3,4)5/h5H	InChIKey=UAQOSIAAYBBYJU-UHFFFAOYSA-N	81.32	Pred	-57.04	Pred	N		1	1	0	0	1	0	2	0	0	0	1	0	0	0	0	-617.186	-616.902	-599.667	-580.852	-562.025	-543.223	-524.469	-505.777	-487.155	-468.596	-450.118	-431.702	-413.349	-395.059
ClC(POC)Cl	7339	146.935	C2H5Cl2OP	(dichloromethyl)(methoxy)phosphane	11	6	InChI=1S/C2H5Cl2OP/c1-5-6-2(3)4/h2,6H,1H3	InChIKey=IQCNPEFNRPCVKQ-UHFFFAOYSA-N	128.53	Pred	-58.7	Pred	N		2	5	0	0	0	2	0	0	0	0	1	1	0	0	0	-144.836	-144.205	-112.001	-78.966	-45.523	-11.892	21.788	55.44	89.005	122.455	156.852	195.241	233.707	271.833
O=P(C)C(Cl)Cl	7340	146.935	C2H5Cl2OP	(dichloromethyl)(methyl)phosphine oxide	11	6	InChI=1S/C2H5Cl2OP/c1-6(5)2(3)4/h2,6H,1H3	InChIKey=WBCYBULFQVKALK-UHFFFAOYSA-N	166.52	Pred	-41.23	Pred	N		2	5	0	0	0	2	0	0	0	0	1	1	0	0	0	-241.551	-240.923	-208.918	-176.026	-142.687	-109.14	-75.515	-41.918	-8.387	25.033	59.408	97.781	136.242	174.348
O=P(CCl)CCl	7342	146.935	C2H5Cl2OP	bis(chloromethyl)phosphine oxide	11	6	InChI=1S/C2H5Cl2OP/c3-1-6(5)2-4/h6H,1-2H2	InChIKey=OICYTSXWEQDLPB-UHFFFAOYSA-N	201.44	Pred	-23.53	Pred	N		2	5	0	0	0	2	0	0	0	0	1	1	0	0	0	-244.265	-243.628	-210.858	-177.127	-142.898	-108.427	-73.865	-39.314	-4.821	29.572	64.919	104.265	143.707	182.807
C(Br)#C(C#CF)	7343	146.946	C4BrF	1-bromo-4-fluorobuta-1,3-diyne	6	6	InChI=1S/C4BrF/c5-3-1-2-4-6	InChIKey=ARRGLGVAULLEDQ-UHFFFAOYSA-N	137.93	Pred	8.73	Pred	N		4	0	0	0	1	0	1	0	0	0	0	0	0	0	0	331.848	331.637	323.972	317.407	310.657	303.822	296.972	290.131	283.316	276.542	269.802	263.103	256.443	249.824
C#CC(CBr)=O	7344	146.971	C4H3BrO	1-bromobut-3-yn-2-one	9	6	InChI=1S/C4H3BrO/c1-2-4(6)3-5/h1H,3H2	InChIKey=FHYCMARVUCYRQU-UHFFFAOYSA-N	154.77	Pred	-2.46	Pred	N		4	3	0	0	1	0	0	0	0	0	1	0	0	0	0	122.666	122.769	131.251	141.549	152.063	162.719	173.462	184.258	195.068	205.892	216.699	227.482	238.245	248.981
BrC(C1=CO1)=C	7345	146.971	C4H3BrO	2-(1-bromovinyl)oxirene	9	6	InChI=1S/C4H3BrO/c1-3(5)4-2-6-4/h2H,1H2	InChIKey=UEOHNNJZMGFXDR-UHFFFAOYSA-N	135.25	Pred	-33.45	Pred	N		4	3	0	0	1	0	0	0	0	0	1	0	0	0	0	276.854	276.97	285.994	296.761	307.682	318.71	329.792	340.904	352.018	363.124	374.201	385.251	396.275	407.26
BrC=CC1=CO1	7346	146.971	C4H3BrO	2-(2-bromovinyl)oxirene	9	6	InChI=1S/C4H3BrO/c5-2-1-4-3-6-4/h1-3H	InChIKey=QJTGNHRPGJLRLG-UHFFFAOYSA-N	149.92	Pred	-23.85	Pred	N		4	3	0	0	1	0	0	0	0	0	1	0	0	0	0	275.526	275.639	284.579	295.305	306.219	317.26	328.367	339.512	350.674	361.828	372.96	384.069	395.145	406.186
BrC#CC1CO1	7347	146.971	C4H3BrO	2-(bromoethynyl)oxirane	9	6	InChI=1S/C4H3BrO/c5-2-1-4-3-6-4/h4H,3H2	InChIKey=NSMVKKFUUNXVJB-UHFFFAOYSA-N	151.7	Pred	23.5	Pred	N		4	3	0	0	1	0	0	0	0	0	1	0	0	0	0	250.544	250.67	260.291	271.795	283.557	295.484	307.516	319.611	331.73	343.863	355.986	368.094	380.173	392.231
BrC1(C#C)CO1	7348	146.971	C4H3BrO	2-bromo-2-ethynyloxirane	9	6	InChI=1S/C4H3BrO/c1-2-4(5)3-6-4/h1H,3H2	InChIKey=RLUXSKZJSKNABL-UHFFFAOYSA-N	131.52	Pred	0	Pred	N		4	3	0	0	1	0	0	0	0	0	1	0	0	0	0	237.166	237.296	247.292	259.107	271.127	283.269	295.492	307.749	320.026	332.299	344.55	356.78	368.985	381.158
BrC1C(C#C)O1	7349	146.971	C4H3BrO	2-bromo-3-ethynyloxirane	9	6	InChI=1S/C4H3BrO/c1-2-3-4(5)6-3/h1,3-4H	InChIKey=LILCXSVTIVZNNP-UHFFFAOYSA-N	136.92	Pred	-12.5	Pred	N		4	3	0	0	1	0	0	0	0	0	1	0	0	0	0	237.897	238.026	247.964	259.758	271.779	283.938	296.186	308.47	320.783	333.087	345.377	357.647	369.888	382.098
BrC(O1)=C1C=C	7350	146.971	C4H3BrO	2-bromo-3-vinyloxirene	9	6	InChI=1S/C4H3BrO/c1-2-3-4(5)6-3/h2H,1H2	InChIKey=UDZLFWUOYWAWGC-UHFFFAOYSA-N	139.48	Pred	-18.98	Pred	N		4	3	0	0	1	0	0	0	0	0	1	0	0	0	0	296.785	296.886	305.33	315.507	325.846	336.294	346.817	357.366	367.934	378.488	389.029	399.539	410.02	420.473
BrC1CC2=C1O2	7351	146.971	C4H3BrO	2-bromo-5-oxabicyclo[2.1.0]pent-1(4)-ene	9	6	InChI=1S/C4H3BrO/c5-2-1-3-4(2)6-3/h2H,1H2	InChIKey=MSWPNHXKXLTMPQ-UHFFFAOYSA-N	142.91	Pred	-6.36	Pred	N		4	3	0	0	1	0	0	0	0	0	1	0	0	0	0	336.333	336.457	346.108	357.614	369.326	381.152	393.029	404.929	416.827	428.702	440.541	452.342	464.101	475.823
O=CC(C#C)Br	7352	146.971	C4H3BrO	2-bromobut-3-ynal	9	6	InChI=1S/C4H3BrO/c1-2-4(5)3-6/h1,3-4H	InChIKey=OZCZFGOKGHNYOH-UHFFFAOYSA-N	154.31	Pred	-14.06	Pred	N		4	3	0	0	1	0	0	0	0	0	1	0	0	0	0	132.581	132.691	141.39	151.895	162.601	173.443	184.376	195.35	206.347	217.345	228.329	239.297	250.235	261.149
C(=O)C#C(CBr)	7353	146.971	C4H3BrO	4-bromobut-2-ynal	9	6	InChI=1S/C4H3BrO/c5-3-1-2-4-6/h4H,3H2	InChIKey=WEIYZHDFPHHBNI-UHFFFAOYSA-N	175.24	Pred	29.12	Pred	N		4	3	0	0	1	0	0	0	0	0	1	0	0	0	0	127.739	127.846	136.697	147.408	158.371	169.499	180.74	192.045	203.383	214.736	226.084	237.416	248.728	260.017
C(=O)C(C#CBr)	7354	146.971	C4H3BrO	4-bromobut-3-ynal	9	6	InChI=1S/C4H3BrO/c5-3-1-2-4-6/h4H,2H2	InChIKey=PEFBJNJDCCAAGH-UHFFFAOYSA-N	175.24	Pred	29.12	Pred	N		4	3	0	0	1	0	0	0	0	0	1	0	0	0	0	139.007	139.119	148.031	158.759	169.712	180.824	192.039	203.312	214.614	225.929	237.23	248.517	259.786	271.023
FC1C(Cl)(Cl)S1	7355	146.988	C2HCl2FS	2,2-dichloro-3-fluorothiirane	7	6	InChI=1S/C2HCl2FS/c3-2(4)1(5)6-2/h1H	InChIKey=PWAPPKVNKFDXPR-UHFFFAOYSA-N	105.38	Pred	-18.76	Pred	N		2	1	0	0	0	2	1	0	0	0	0	0	1	0	0	-75.537	-75.346	-65.543	-54.921	-43.945	-32.767	-21.47	-9.015	8.367	25.665	42.881	60.023	77.09	94.094
ClC1C(Cl)(F)S1	7356	146.988	C2HCl2FS	2,3-dichloro-2-fluorothiirane	7	6	InChI=1S/C2HCl2FS/c3-1-2(4,5)6-1/h1H	InChIKey=MDJKGCVAUGKIOS-UHFFFAOYSA-N	118.21	Pred	-15.01	Pred	N		2	1	0	0	0	2	1	0	0	0	0	0	1	0	0	-93.345	-93.159	-83.419	-72.855	-61.932	-50.808	-39.565	-27.163	-9.833	7.418	24.58	41.667	58.693	75.645
BrC(C)=C1CC1	7357	147.015	C5H7Br	(1-bromoethylidene)cyclopropane	13	6	InChI=1S/C5H7Br/c1-4(6)5-2-3-5/h2-3H2,1H3	InChIKey=LPUMDBWYKUXRIU-UHFFFAOYSA-N	132.83	Pred	-42.39	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	193.28	193.718	219.435	247.768	276.798	306.265	335.973	365.816	395.702	425.58	455.405	485.154	514.815	544.38
BrC(C1CC1)=C	7358	147.015	C5H7Br	(1-bromovinyl)cyclopropane	13	6	InChI=1S/C5H7Br/c1-4(6)5-2-3-5/h5H,1-3H2	InChIKey=QMOJJUDKSYXHAH-UHFFFAOYSA-N	121.37	Pred	-53.91	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	186.189	186.596	210.917	237.904	265.606	293.756	322.148	350.681	379.254	407.816	436.329	464.766	493.114	521.372
BrCC=C1CC1	7359	147.015	C5H7Br	(2-bromoethylidene)cyclopropane	13	6	InChI=1S/C5H7Br/c6-4-3-5-1-2-5/h3H,1-2,4H2	InChIKey=WSISHNCXPWYJGY-UHFFFAOYSA-N	139	Pred	-33.6	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	198.801	199.224	224.474	252.423	281.113	310.265	339.679	369.229	398.835	428.435	457.984	487.465	516.864	546.161
BrC=CC1CC1	7360	147.015	C5H7Br	(2-bromovinyl)cyclopropane	13	6	InChI=1S/C5H7Br/c6-4-3-5-1-2-5/h3-5H,1-2H2	InChIKey=MSIDGEINKGACAX-UHFFFAOYSA-N	136.39	Pred	-44.21	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	194.023	194.455	220.132	248.521	277.672	307.286	337.171	367.202	397.29	427.375	457.406	487.373	517.258	547.049
BrC=C1CCC1	7361	147.015	C5H7Br	(bromomethylene)cyclobutane	13	6	InChI=1S/C5H7Br/c6-4-5-2-1-3-5/h4H,1-3H2	InChIKey=HIIAWPLDUSIIEM-UHFFFAOYSA-N	141.06	Pred	-34.76	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	160.076	160.529	187.066	216.379	246.469	277.042	307.89	338.881	369.932	400.969	431.967	462.895	493.734	524.487
BrC(C)C1=CC1	7362	147.015	C5H7Br	1-(1-bromoethyl)cycloprop-1-ene	13	6	InChI=1S/C5H7Br/c1-4(6)5-2-3-5/h2,4H,3H2,1H3	InChIKey=AKCJUMREJNFVRX-UHFFFAOYSA-N	123.23	Pred	-44.25	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	262.851	263.261	287.914	315.153	343.073	371.415	399.985	428.676	457.409	486.123	514.779	543.362	571.844	600.241
BrCCC1=CC1	7363	147.015	C5H7Br	1-(2-bromoethyl)cycloprop-1-ene	13	6	InChI=1S/C5H7Br/c6-4-3-5-1-2-5/h1H,2-4H2	InChIKey=ITJRXCLPXRJCAO-UHFFFAOYSA-N	137.01	Pred	-32.73	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	265.488	265.884	289.731	316.245	343.491	371.184	399.128	427.208	455.334	483.45	511.514	539.511	567.418	595.231
CC(C1)=C1CBr	7364	147.015	C5H7Br	1-(bromomethyl)-2-methylcycloprop-1-ene	13	6	InChI=1S/C5H7Br/c1-4-2-5(4)3-6/h2-3H2,1H3	InChIKey=LHFRUVURXWVFEV-UHFFFAOYSA-N	135.07	Pred	-27.03	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	245.231	245.635	269.781	296.526	323.964	351.838	379.96	408.202	436.497	464.775	493	521.153	549.217	577.183
BrCC1=CC1C	7365	147.015	C5H7Br	1-(bromomethyl)-3-methylcycloprop-1-ene	13	6	InChI=1S/C5H7Br/c1-4-2-5(4)3-6/h2,4H,3H2,1H3	InChIKey=OOXWLNGPVMOCDY-UHFFFAOYSA-N	130.42	Pred	-36.77	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	259.678	260.088	284.39	311.303	338.913	366.948	395.229	423.627	452.072	480.499	508.876	537.173	565.39	593.498
BrCC1=CCC1	7366	147.015	C5H7Br	1-(bromomethyl)cyclobut-1-ene	13	6	InChI=1S/C5H7Br/c6-4-5-2-1-3-5/h2H,1,3-4H2	InChIKey=KCOITRNPCINKGE-UHFFFAOYSA-N	139.08	Pred	-33.88	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	192.976	193.413	219.455	248.257	277.841	307.901	338.233	368.704	399.23	429.75	460.22	490.616	520.926	551.143
BrC1(C=C)CC1	7367	147.015	C5H7Br	1-bromo-1-vinylcyclopropane	13	6	InChI=1S/C5H7Br/c1-2-5(6)3-4-5/h2H,1,3-4H2	InChIKey=TYFGGWWWEMJJKM-UHFFFAOYSA-N	115.43	Pred	-36.72	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	199.583	200.027	226.136	254.88	284.329	314.212	344.341	374.593	404.894	435.176	465.411	495.563	525.63	555.6
BrC(C1C)=C1C	7368	147.015	C5H7Br	1-bromo-2,3-dimethylcycloprop-1-ene	13	6	InChI=1S/C5H7Br/c1-3-4(2)5(3)6/h3H,1-2H3	InChIKey=MQYNQRNZHRONKA-UHFFFAOYSA-N	128.46	Pred	-31.08	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	263.253	263.655	287.679	314.225	341.436	369.054	396.909	424.879	452.897	480.894	508.83	536.694	564.465	592.142
BrC(C1)=C1CC	7369	147.015	C5H7Br	1-bromo-2-ethylcycloprop-1-ene	13	6	InChI=1S/C5H7Br/c1-2-4-3-5(4)6/h2-3H2,1H3	InChIKey=STABUUDPOPCQLC-UHFFFAOYSA-N	135.07	Pred	-27.03	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	272.076	272.475	296.397	322.924	350.156	377.821	405.739	433.788	461.893	489.982	518.02	545.982	573.863	601.648
CC=C1CC1Br	7370	147.015	C5H7Br	1-bromo-2-ethylidenecyclopropane	13	6	InChI=1S/C5H7Br/c1-2-4-3-5(4)6/h2,5H,3H2,1H3	InChIKey=MBZNPPAXHFERQR-UHFFFAOYSA-N	132.44	Pred	-37.64	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	199.77	200.188	224.9	252.228	280.258	308.725	337.434	366.273	395.16	424.03	452.849	481.591	510.248	538.814
BrC=C(C=C)C	7371	147.015	C5H7Br	1-bromo-2-methylbuta-1,3-diene	13	6	InChI=1S/C5H7Br/c1-3-5(2)4-6/h3-4H,1H2,2H3	InChIKey=RVOJIOKYKGIYHK-UHFFFAOYSA-N	124.56	Pred	-64.49	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	160.122	160.533	185.14	212.321	240.199	268.509	297.07	325.766	354.519	383.261	411.951	440.57	469.107	497.548
BrC(CC1)=C1C	7372	147.015	C5H7Br	1-bromo-2-methylcyclobut-1-ene	13	6	InChI=1S/C5H7Br/c1-4-2-3-5(4)6/h2-3H2,1H3	InChIKey=WHGLESANVVYUGY-UHFFFAOYSA-N	137.14	Pred	-28.19	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	187.759	188.196	214.017	242.522	271.758	301.447	331.396	361.48	391.609	421.733	451.799	481.797	511.707	541.517
C=C1CCC1Br	7373	147.015	C5H7Br	1-bromo-2-methylenecyclobutane	13	6	InChI=1S/C5H7Br/c1-4-2-3-5(4)6/h5H,1-3H2	InChIKey=GLWUBQGZXSZFML-UHFFFAOYSA-N	125.77	Pred	-39.69	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	165.971	166.426	193.23	222.781	253.095	283.883	314.931	346.123	377.366	408.601	439.782	470.898	501.924	532.857
BrC1C(C=C)C1	7374	147.015	C5H7Br	1-bromo-2-vinylcyclopropane	13	6	InChI=1S/C5H7Br/c1-2-4-3-5(4)6/h2,4-5H,1,3H2	InChIKey=ANHOWYMDRHBUGX-UHFFFAOYSA-N	120.98	Pred	-49.17	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	204.921	205.363	231.59	260.498	290.143	320.239	350.594	381.082	411.618	442.151	472.629	503.033	533.361	563.583
BrC1=CC1(C)C	7375	147.015	C5H7Br	1-bromo-3,3-dimethylcycloprop-1-ene	13	6	InChI=1S/C5H7Br/c1-5(2)3-4(5)6/h3H,1-2H3	InChIKey=CVJVOSUYYWMREY-UHFFFAOYSA-N	118.24	Pred	-28.38	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	270.077	270.463	293.739	319.504	345.891	372.658	399.637	426.723	453.832	480.918	507.939	534.879	561.721	588.464
BrC1=CC1CC	7376	147.015	C5H7Br	1-bromo-3-ethylcycloprop-1-ene	13	6	InChI=1S/C5H7Br/c1-2-4-3-5(4)6/h3-4H,2H2,1H3	InChIKey=ZMGFAEKGPHAMCT-UHFFFAOYSA-N	130.42	Pred	-36.77	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	283.291	283.696	307.868	334.645	362.126	390.036	418.197	446.483	474.818	503.132	531.404	559.594	587.702	615.707
CC(C#CBr)C	7377	147.015	C5H7Br	1-bromo-3-methylbut-1-yne	13	6	InChI=1S/C5H7Br/c1-5(2)3-4-6/h5H,1-2H3	InChIKey=OKVBBZDVXLQXCD-UHFFFAOYSA-N	128.27	Pred	-7.46	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	233.169	233.566	257.239	283.419	310.247	337.492	364.978	392.592	420.251	447.905	475.513	503.044	530.503	557.856
C=C(C=CBr)C	7378	147.015	C5H7Br	1-bromo-3-methylbuta-1,3-diene	13	6	InChI=1S/C5H7Br/c1-5(2)3-4-6/h3-4H,1H2,2H3	InChIKey=JVDWKJQBWSKJOJ-UHFFFAOYSA-N	124.56	Pred	-64.49	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	156.085	156.493	180.956	207.997	235.732	263.896	292.314	320.866	349.474	378.066	406.615	435.093	463.484	491.78
CC1CC(Br)=C1	7379	147.015	C5H7Br	1-bromo-3-methylcyclobut-1-ene	13	6	InChI=1S/C5H7Br/c1-4-2-5(6)3-4/h2,4H,3H2,1H3	InChIKey=PDJGRXAPJGSZBK-UHFFFAOYSA-N	132.51	Pred	-37.92	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	204.523	204.967	231.089	259.889	289.431	319.42	349.666	380.042	410.468	440.877	471.234	501.518	531.71	561.805
C=C1CC(Br)C1	7380	147.015	C5H7Br	1-bromo-3-methylenecyclobutane	13	6	InChI=1S/C5H7Br/c1-4-2-5(6)3-4/h5H,1-3H2	InChIKey=YGPKSFISHDZFTK-UHFFFAOYSA-N	125.77	Pred	-39.69	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	165.931	166.386	193.151	222.654	252.927	283.662	314.663	345.801	376.992	408.173	439.303	470.364	501.332	532.207
CC1CC=C1Br	7381	147.015	C5H7Br	1-bromo-4-methylcyclobut-1-ene	13	6	InChI=1S/C5H7Br/c1-4-2-3-5(4)6/h3-4H,2H2,1H3	InChIKey=RVUFZDXKOXPTPI-UHFFFAOYSA-N	132.51	Pred	-37.92	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	203.811	204.257	230.511	259.445	289.122	319.248	349.624	380.136	410.693	441.242	471.735	502.154	532.485	562.716
BrC12CC1CC2	7382	147.015	C5H7Br	1-bromobicyclo[2.1.0]pentane	13	6	InChI=1S/C5H7Br/c6-5-2-1-4(5)3-5/h4H,1-3H2	InChIKey=UZUQNKQOTYDJHO-UHFFFAOYSA-N	119.01	Pred	-24.06	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	234.642	235.115	262.893	293.471	324.84	356.685	388.791	421.039	453.328	485.603	517.825	549.976	582.04	613.999
BrC1=CCCC1	7383	147.015	C5H7Br	1-bromocyclopent-1-ene	13	6	InChI=1S/C5H7Br/c6-5-3-1-2-4-5/h3H,1-2,4H2	InChIKey=XNHUZSZMXSLTQL-UHFFFAOYSA-N	141.14	Pred	-35.04	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	119.305	119.766	146.904	176.914	207.784	239.188	270.907	302.799	334.771	366.751	398.692	430.581	462.387	494.103
CCCC#CBr	7384	147.015	C5H7Br	1-bromopent-1-yne	13	6	InChI=1S/C5H7Br/c1-2-3-4-5-6/h2-3H2,1H3	InChIKey=TWFJIRZDULTSKN-UHFFFAOYSA-N	141.93	Pred	4.03	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	232.66	233.049	256.229	281.986	308.444	335.346	362.51	389.816	417.188	444.556	471.875	499.142	526.319	553.408
BrCC#CCC	7385	147.015	C5H7Br	1-bromopent-2-yne	13	6	InChI=1S/C5H7Br/c1-2-3-4-5-6/h2,5H2,1H3	InChIKey=VDHGRVFJBGRHMD-UHFFFAOYSA-N	141.93	Pred	4.03	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	202.049	202.437	225.659	251.463	277.968	304.912	332.109	359.448	386.846	414.24	441.589	468.875	496.073	523.187
CC=CC=CBr	7386	147.015	C5H7Br	1-bromopenta-1,3-diene	13	6	InChI=1S/C5H7Br/c1-2-3-4-5-6/h2-5H,1H3	InChIKey=NEKANQSSYILWHA-UHFFFAOYSA-N	139.5	Pred	-54.81	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	149.962	150.354	173.963	200.188	227.137	254.541	282.22	310.047	337.929	365.815	393.66	421.442	449.138	476.74
C=CCC=CBr	7387	147.015	C5H7Br	1-bromopenta-1,4-diene	13	6	InChI=1S/C5H7Br/c1-2-3-4-5-6/h2,4-5H,1,3H2	InChIKey=YAEIKZISLPEQRO-UHFFFAOYSA-N	130.83	Pred	-55.68	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	167.833	168.236	192.292	218.985	246.393	274.266	302.401	330.679	359.02	387.357	415.65	443.878	472.029	500.077
BrC1C2(C1)CC2	7388	147.015	C5H7Br	1-bromospiro[2.2]pentane	13	6	InChI=1S/C5H7Br/c6-4-3-5(4)1-2-5/h4H,1-3H2	InChIKey=PCOQWADEUQYEKD-UHFFFAOYSA-N	119.01	Pred	-24.06	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	237.43	237.886	264.693	294.235	324.526	355.268	386.266	417.397	448.57	479.727	510.834	541.861	572.802	603.644
C=C(C=C)CBr	7389	147.015	C5H7Br	2-(bromomethyl)buta-1,3-diene	13	6	InChI=1S/C5H7Br/c1-3-5(2)4-6/h3H,1-2,4H2	InChIKey=KWEFLUDPRLSSTJ-UHFFFAOYSA-N	115.66	Pred	-65.43	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	164.288	164.708	189.555	217.02	245.19	273.802	302.666	331.669	360.719	389.767	418.768	447.699	476.541	505.292
C=C(C(Br)=C)C	7390	147.015	C5H7Br	2-bromo-3-methylbuta-1,3-diene	13	6	InChI=1S/C5H7Br/c1-4(2)5(3)6/h1,3H2,2H3	InChIKey=PJZAUYVLCOINQN-UHFFFAOYSA-N	109.23	Pred	-74.28	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	161.655	162.073	186.969	214.384	242.456	270.932	299.641	328.467	357.337	386.193	414.989	443.716	472.349	500.89
BrC1CC2CC21	7391	147.015	C5H7Br	2-bromobicyclo[2.1.0]pentane	13	6	InChI=1S/C5H7Br/c6-5-2-3-1-4(3)5/h3-5H,1-2H2	InChIKey=IXPDSRVAWMACBJ-UHFFFAOYSA-N	124.53	Pred	-36.52	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	353.809	354.258	380.607	409.608	439.295	469.379	499.673	530.066	560.473	590.846	621.142	651.342	681.444	711.429
CC=CC(Br)=C	7392	147.015	C5H7Br	2-bromopenta-1,3-diene	13	6	InChI=1S/C5H7Br/c1-3-4-5(2)6/h3-4H,2H2,1H3	InChIKey=GLRCRDAAMUODFR-UHFFFAOYSA-N	124.56	Pred	-64.49	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	153.814	154.221	178.706	205.763	233.52	261.714	290.163	318.744	347.385	376.018	404.601	433.115	461.551	489.884
C=CCC(Br)=C	7393	147.015	C5H7Br	2-bromopenta-1,4-diene	13	6	InChI=1S/C5H7Br/c1-3-4-5(2)6/h3H,1-2,4H2	InChIKey=NOXZHJBALXFOGO-UHFFFAOYSA-N	115.66	Pred	-65.43	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	166.31	166.714	190.911	217.697	245.173	273.084	301.249	329.545	357.892	386.232	414.524	442.745	470.873	498.918
BrC(C)C1C=C1	7394	147.015	C5H7Br	3-(1-bromoethyl)cycloprop-1-ene	13	6	InChI=1S/C5H7Br/c1-4(6)5-2-3-5/h2-5H,1H3	InChIKey=PVPLUFNGLAJRCS-UHFFFAOYSA-N	118.49	Pred	-54.01	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	265.586	266.006	290.945	318.463	346.664	375.27	404.107	433.063	462.05	491.016	519.924	548.753	577.486	606.124
BrCCC1C=C1	7395	147.015	C5H7Br	3-(2-bromoethyl)cycloprop-1-ene	13	6	InChI=1S/C5H7Br/c6-4-3-5-1-2-5/h1-2,5H,3-4H2	InChIKey=YQPVRSRUTPZNKP-UHFFFAOYSA-N	132.38	Pred	-42.46	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	273.006	273.416	297.882	325.008	352.862	381.157	409.7	438.371	467.092	495.794	524.444	553.016	581.509	609.897
CC1=CC1CBr	7396	147.015	C5H7Br	3-(bromomethyl)-1-methylcycloprop-1-ene	13	6	InChI=1S/C5H7Br/c1-4-2-5(4)3-6/h2,5H,3H2,1H3	InChIKey=NRPBOCZHYBSZGZ-UHFFFAOYSA-N	130.42	Pred	-36.77	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	253.049	253.456	277.751	304.647	332.233	360.245	388.501	416.875	445.293	473.695	502.041	530.306	558.485	586.564
CC1(CBr)C=C1	7397	147.015	C5H7Br	3-(bromomethyl)-3-methylcycloprop-1-ene	13	6	InChI=1S/C5H7Br/c1-5(4-6)2-3-5/h2-3H,4H2,1H3	InChIKey=SXTTVVHVQQFEEV-UHFFFAOYSA-N	120.24	Pred	-34.05	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	264.564	264.978	289.484	316.544	344.25	372.354	400.673	429.092	457.544	485.963	514.321	542.601	570.784	598.861
BrCC1CC=C1	7398	147.015	C5H7Br	3-(bromomethyl)cyclobut-1-ene	13	6	InChI=1S/C5H7Br/c6-4-5-2-1-3-5/h1-2,5H,3-4H2	InChIKey=MUQZNJRWIDZPDM-UHFFFAOYSA-N	134.47	Pred	-43.61	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	207.681	208.126	234.443	263.538	293.419	323.778	354.406	385.181	416.002	446.824	477.588	508.286	538.897	569.408
CC(C1Br)=C1C	7399	147.015	C5H7Br	3-bromo-1,2-dimethylcycloprop-1-ene	13	6	InChI=1S/C5H7Br/c1-3-4(2)5(3)6/h5H,1-2H3	InChIKey=WYWDIQVZRGLHKQ-UHFFFAOYSA-N	128.46	Pred	-31.08	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	233.408	233.806	257.579	283.875	310.823	338.179	365.754	393.451	421.18	448.89	476.539	504.118	531.598	558.981
CC1=CC1(C)Br	7400	147.015	C5H7Br	3-bromo-1,3-dimethylcycloprop-1-ene	13	6	InChI=1S/C5H7Br/c1-4-3-5(4,2)6/h3H,1-2H3	InChIKey=KDGSRUOZWJFLQC-UHFFFAOYSA-N	118.24	Pred	-28.38	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	244.86	245.278	269.923	297.054	324.808	352.947	381.295	409.745	438.228	466.679	495.072	523.375	551.594	579.705
CCC1=CC1Br	7401	147.015	C5H7Br	3-bromo-1-ethylcycloprop-1-ene	13	6	InChI=1S/C5H7Br/c1-2-4-3-5(4)6/h3,5H,2H2,1H3	InChIKey=LYGLAIMBUCNEDI-UHFFFAOYSA-N	130.42	Pred	-36.77	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	255.521	255.922	280.102	306.878	334.343	362.231	390.357	418.609	446.901	475.176	503.39	531.532	559.587	587.538
BrC(C1)C=C1C	7402	147.015	C5H7Br	3-bromo-1-methylcyclobut-1-ene	13	6	InChI=1S/C5H7Br/c1-4-2-5(6)3-4/h2,5H,3H2,1H3	InChIKey=MICNNUQEOKKFGC-UHFFFAOYSA-N	132.51	Pred	-37.92	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	189.446	189.887	215.849	244.495	273.868	303.693	333.766	363.97	394.218	424.454	454.636	484.737	514.757	544.671
BrC1(CC)C=C1	7403	147.015	C5H7Br	3-bromo-3-ethylcycloprop-1-ene	13	6	InChI=1S/C5H7Br/c1-2-5(6)3-4-5/h3-4H,2H2,1H3	InChIKey=RLIFOWKWNZRSAA-UHFFFAOYSA-N	120.24	Pred	-34.05	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	266.025	266.423	290.38	316.897	344.07	371.646	399.448	427.361	455.307	483.228	511.093	538.872	566.564	594.15
BrC(C)(C#C)C	7404	147.015	C5H7Br	3-bromo-3-methylbut-1-yne	13	6	InChI=1S/C5H7Br/c1-4-5(2,3)6/h1H,2-3H3	InChIKey=AETOGZWYRRUFFS-UHFFFAOYSA-N	110.35	Pred	-33.54	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	213.5	213.916	238.495	265.483	293.057	320.988	349.122	377.355	405.612	433.848	462.02	490.111	518.117	546.017
BrC1(CC=C1)C	7405	147.015	C5H7Br	3-bromo-3-methylcyclobut-1-ene	13	6	InChI=1S/C5H7Br/c1-5(6)3-2-4-5/h2-3H,4H2,1H3	InChIKey=GHISSAMXNXYYBE-UHFFFAOYSA-N	122.37	Pred	-35.19	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	201.394	201.844	228.409	257.612	287.527	317.864	348.442	379.138	409.874	440.587	471.243	501.812	532.297	562.679
CC1C(Br)C=C1	7406	147.015	C5H7Br	3-bromo-4-methylcyclobut-1-ene	13	6	InChI=1S/C5H7Br/c1-4-2-3-5(4)6/h2-5H,1H3	InChIKey=UKCCCLINGFLVRP-UHFFFAOYSA-N	127.85	Pred	-47.66	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	204.921	205.368	231.604	260.529	290.192	320.304	350.672	381.17	411.71	442.234	472.707	503.101	533.409	563.616
BrC1CCC=C1	7407	147.015	C5H7Br	3-bromocyclopent-1-ene	13	6	InChI=1S/C5H7Br/c6-5-3-1-2-4-5/h1,3,5H,2,4H2	InChIKey=GQWYECAAVJTKGA-UHFFFAOYSA-N	136.54	Pred	-44.76	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	119.616	120.075	147.219	177.244	208.131	239.543	271.267	303.162	335.132	367.1	399.039	430.914	462.713	494.416
CCC(C#C)Br	7408	147.015	C5H7Br	3-bromopent-1-yne	13	6	InChI=1S/C5H7Br/c1-3-5(6)4-2/h1,5H,4H2,2H3	InChIKey=ZFMAKUZDEVRFGM-UHFFFAOYSA-N	119.64	Pred	-39.54	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	221.525	221.934	246.346	273.307	300.935	328.982	357.271	385.684	414.149	442.602	471.003	499.343	527.592	555.743
CC=C(C=C)Br	7409	147.015	C5H7Br	3-bromopenta-1,3-diene	13	6	InChI=1S/C5H7Br/c1-3-5(6)4-2/h3-4H,1H2,2H3	InChIKey=LPVGQENACREGMI-UHFFFAOYSA-N	124.56	Pred	-64.49	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	157.386	157.799	182.18	209.13	236.765	264.844	293.172	321.637	350.154	378.661	407.127	435.519	463.829	492.044
BrC(C=C)C=C	7410	147.015	C5H7Br	3-bromopenta-1,4-diene	13	6	InChI=1S/C5H7Br/c1-3-5(6)4-2/h3-5H,1-2H2	InChIKey=OREIOESYRJCADP-UHFFFAOYSA-N	107.88	Pred	-68.22	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	169.956	170.377	195.281	222.767	250.944	279.558	308.426	337.429	366.484	395.529	424.535	453.467	482.313	511.066
CC1=CCC1Br	7411	147.015	C5H7Br	4-bromo-1-methylcyclobut-1-ene	13	6	InChI=1S/C5H7Br/c1-4-2-3-5(4)6/h2,5H,3H2,1H3	InChIKey=QADOZEFARABEFC-UHFFFAOYSA-N	132.51	Pred	-37.92	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	189.421	189.853	215.603	244.029	273.186	302.785	332.633	362.611	392.638	422.643	452.594	482.472	512.263	541.95
CC(C#C)CBr	7412	147.015	C5H7Br	4-bromo-3-methylbut-1-yne	13	6	InChI=1S/C5H7Br/c1-3-5(2)4-6/h1,5H,4H2,2H3	InChIKey=NCPOZUNXTGGSLS-UHFFFAOYSA-N	119.64	Pred	-39.54	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	224.576	224.987	249.355	276.282	303.873	331.885	360.131	388.5	416.92	445.325	473.679	501.961	530.155	558.26
BrC1CC=CC1	7413	147.015	C5H7Br	4-bromocyclopent-1-ene	13	6	InChI=1S/C5H7Br/c6-5-3-1-2-4-5/h1-2,5H,3-4H2	InChIKey=GGKPXSIBMKNXJA-UHFFFAOYSA-N	136.54	Pred	-44.76	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	122.683	123.145	150.428	180.59	211.609	243.161	275.017	307.042	339.14	371.249	403.315	435.32	467.248	499.08
BrC(CC#C)C	7414	147.015	C5H7Br	4-bromopent-1-yne	13	6	InChI=1S/C5H7Br/c1-3-4-5(2)6/h1,5H,4H2,2H3	InChIKey=UAJKNRZBWKPSJO-UHFFFAOYSA-N	119.64	Pred	-39.54	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	217.5	217.904	242.107	268.853	296.266	324.095	352.16	380.358	408.594	436.82	464.99	493.097	521.121	549.041
CC#CC(C)Br	7415	147.015	C5H7Br	4-bromopent-2-yne	13	6	InChI=1S/C5H7Br/c1-3-4-5(2)6/h5H,1-2H3	InChIKey=OKQTYALBFDHRAM-UHFFFAOYSA-N	128.27	Pred	-7.46	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	195.078	195.475	219.213	245.442	272.315	299.593	327.11	354.752	382.442	410.119	437.747	465.3	492.775	520.15
BrC(C)=CC=C	7416	147.015	C5H7Br	4-bromopenta-1,3-diene	13	6	InChI=1S/C5H7Br/c1-3-4-5(2)6/h3-4H,1H2,2H3	InChIKey=RGJLVXCCBLZVAF-UHFFFAOYSA-N	124.56	Pred	-64.49	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	155.8	156.227	181.435	209.238	237.748	266.706	295.919	325.273	354.689	384.101	413.467	442.757	471.97	501.092
BrC1C2C1CC2	7417	147.015	C5H7Br	5-bromobicyclo[2.1.0]pentane	13	6	InChI=1S/C5H7Br/c6-5-3-1-2-4(3)5/h3-5H,1-2H2	InChIKey=LUKGFYGZTPDWQY-UHFFFAOYSA-N	124.53	Pred	-36.52	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	235.563	236.035	263.775	294.355	325.74	357.608	389.751	422.031	454.363	486.682	518.949	551.143	583.248	615.257
BrCCCC#C	7418	147.015	C5H7Br	5-bromopent-1-yne	13	6	InChI=1S/C5H7Br/c1-2-3-4-5-6/h1H,3-5H2	InChIKey=KEKBNXAJNJSILY-UHFFFAOYSA-N	133.51	Pred	-27.99	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	223.1	223.505	247.772	274.678	302.314	330.402	358.76	387.257	415.816	444.374	472.893	501.339	529.71	557.993
CC#CCCBr	7419	147.015	C5H7Br	5-bromopent-2-yne	13	6	InChI=1S/C5H7Br/c1-2-3-4-5-6/h4-5H2,1H3	InChIKey=XXTLMXOGRBXMQF-UHFFFAOYSA-N	141.93	Pred	4.03	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	201.403	201.796	225.334	251.444	278.248	305.489	332.988	360.625	388.317	416.005	443.653	471.232	498.727	526.132
BrCC=CC=C	7420	147.015	C5H7Br	5-bromopenta-1,3-diene	13	6	InChI=1S/C5H7Br/c1-2-3-4-5-6/h2-4H,1,5H2	InChIKey=LGKANOVVJSORFA-UHFFFAOYSA-N	130.83	Pred	-55.68	Pred	N		5	7	0	0	1	0	0	0	0	0	0	0	0	0	0	158.932	159.348	183.987	211.267	239.281	267.751	296.491	325.384	354.336	383.288	412.2	441.045	469.81	498.482
C(Br)(Cl)(F)	7427	147.371	CHBrClF	bromochlorofluoromethane	5	4	InChI=1S/CHBrClF/c2-1(3)4/h1H	InChIKey=YNKZSBSRKWVMEZ-UHFFFAOYSA-N	36	Exp	-115	Exp	N		1	1	0	0	1	1	1	0	0	0	0	0	0	0	0	-215.067	-214.956	-206.046	-195.476	-184.806	-174.089	-163.359	-152.629	-141.919	-131.222	-120.563	-109.92	-99.313	-88.729
O=CC(Cl)(Cl)Cl	7428	147.379	C2HCl3O	2,2,2-trichloroacetaldehyde	7	6	InChI=1S/C2HCl3O/c3-2(4,5)1-6/h1H	InChIKey=HFFLGKNGCAIQMO-UHFFFAOYSA-N	97.8	Exp	-57.5	Exp	Y	(Ballschmiter 2003)	2	1	0	0	0	3	0	0	0	0	1	0	0	0	0	-148.034	-147.706	-131.389	-115.148	-99.014	-82.979	-67.057	-51.233	-35.51	-19.874	-4.328	11.13	26.518	41.837
ClC1C(Cl)(Cl)O1	7429	147.379	C2HCl3O	2,2,3-trichlorooxirane	7	6	InChI=1S/C2HCl3O/c3-1-2(4,5)6-1/h1H	InChIKey=CMMXCVYESRODNH-UHFFFAOYSA-N	118.29	Pred	-25.76	Pred	N		2	1	0	0	0	3	0	0	0	0	1	0	0	0	0	-49.595	-49.247	-31.742	-14.222	3.241	20.618	37.9	55.085	72.171	89.171	106.081	122.912	139.662	156.336
CCC(Cl)(Cl)Cl	7430	147.423	C3H5Cl3	1,1,1-trichloropropane	11	6	InChI=1S/C3H5Cl3/c1-2-3(4,5)6/h2H2,1H3	InChIKey=AVGQTJUPLKNPQP-UHFFFAOYSA-N	108	Exp	-59.12	Pred	N		3	5	0	0	0	3	0	0	0	0	0	0	0	0	0	-68.361	-67.726	-35.485	-2.555	30.748	64.241	97.79	131.32	164.785	198.146	231.381	264.494	297.469	330.301
CC(C(Cl)Cl)Cl	7431	147.423	C3H5Cl3	1,1,2-trichloropropane	11	6	InChI=1S/C3H5Cl3/c1-2(4)3(5)6/h2-3H,1H3	InChIKey=GRSQYISVQKPZCW-UHFFFAOYSA-N	132	Exp	-65.45	Pred	N		3	5	0	0	0	3	0	0	0	0	0	0	0	0	0	-66.751	-66.104	-33.248	0.346	34.34	68.528	102.777	137.014	171.177	205.25	239.192	273.007	306.68	340.219
ClCCC(Cl)Cl	7432	147.423	C3H5Cl3	1,1,3-trichloropropane	11	6	InChI=1S/C3H5Cl3/c4-2-1-3(5)6/h3H,1-2H2	InChIKey=URWHLZCXYCQNSY-UHFFFAOYSA-N	145.5	Exp	-59	Exp	N		3	5	0	0	0	3	0	0	0	0	0	0	0	0	0	-64.31	-63.687	-31.717	1.072	34.308	67.77	101.32	134.868	168.356	201.753	235.027	268.179	301.199	334.077
CC(Cl)(CCl)Cl	7433	147.423	C3H5Cl3	1,2,2-trichloropropane	11	6	InChI=1S/C3H5Cl3/c1-3(5,6)2-4/h2H2,1H3	InChIKey=DAIIXVPKQATIMF-UHFFFAOYSA-N	124	Exp	-51.52	Pred	N		3	5	0	0	0	3	0	0	0	0	0	0	0	0	0	-59.034	-58.348	-23.544	11.945	47.793	83.814	119.886	155.929	191.9	227.761	263.497	299.09	334.558	369.873
ClCC(CCl)Cl	7434	147.423	C3H5Cl3	1,2,3-trichloropropane	11	6	InChI=1S/C3H5Cl3/c4-1-3(6)2-5/h3H,1-2H2	InChIKey=CFXQEHVMCRXUSD-UHFFFAOYSA-N	157	Exp	-14.7	Exp	N		3	5	0	0	0	3	0	0	0	0	0	0	0	0	0	-62.287	-61.474	-20.102	22.097	64.744	107.619	150.577	193.536	236.433	279.237	321.923	364.475	406.904	449.19
BrC12C(N2)CC1	7437	148.003	C4H6BrN	1-bromo-5-azabicyclo[2.1.0]pentane	12	6	InChI=1S/C4H6BrN/c5-4-2-1-3(4)6-4/h3,6H,1-2H2	InChIKey=FGAOSYGZQLEDPJ-UHFFFAOYSA-N	155.41	Pred	5.26	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	337.232	337.762	368.343	401.586	435.5	469.794	504.269	538.818	573.368	607.862	642.271	676.579	710.773	744.848
NC(CC#C)Br	7438	148.003	C4H6BrN	1-bromobut-3-yn-1-amine	12	6	InChI=1S/C4H6BrN/c1-2-3-4(5)6/h1,4H,3,6H2	InChIKey=AGHBSNYACBGTGY-UHFFFAOYSA-N	156.85	Pred	7.32	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	275.343	275.81	303.069	332.648	362.726	393.09	423.602	454.169	484.722	515.231	545.655	575.975	606.195	636.299
NC(C#C)CBr	7439	148.003	C4H6BrN	1-bromobut-3-yn-2-amine	12	6	InChI=1S/C4H6BrN/c1-2-4(6)3-5/h1,4H,3,6H2	InChIKey=OKUAYWNYJRVVAP-UHFFFAOYSA-N	156.85	Pred	7.32	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	298.475	298.945	326.172	355.799	385.968	416.463	447.113	477.834	508.56	539.238	569.835	600.332	630.738	661.02
NC1(CC=C1)Br	7440	148.003	C4H6BrN	1-bromocyclobut-2-en-1-amine	12	6	InChI=1S/C4H6BrN/c5-4(6)2-1-3-4/h1-2H,3,6H2	InChIKey=PWBGEGKQCMEFBS-UHFFFAOYSA-N	159.4	Pred	11.62	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	258.122	258.632	288.026	319.838	352.199	384.864	417.669	450.531	483.373	516.155	548.845	581.433	613.907	646.258
CNC(C#C)Br	7441	148.003	C4H6BrN	1-bromo-N-methylprop-2-yn-1-amine	12	6	InChI=1S/C4H6BrN/c1-3-4(5)6-2/h1,4,6H,2H3	InChIKey=FGSXYJSEGQVTPD-UHFFFAOYSA-N	139.54	Pred	-13.04	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	300.701	301.157	327.535	356.3	385.6	415.218	444.995	474.835	504.68	534.466	564.173	593.781	623.288	652.683
BrC(C)C1=CN1	7442	148.003	C4H6BrN	2-(1-bromoethyl)-1H-azirine	12	6	InChI=1S/C4H6BrN/c1-3(5)4-2-6-4/h2-3,6H,1H3	InChIKey=QJSCGCUTDSOESZ-UHFFFAOYSA-N	159.36	Pred	13.18	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	378.804	379.27	406.544	436.253	466.53	497.127	527.886	558.698	589.503	620.248	650.908	681.462	711.908	742.229
BrC(C1CN1)=C	7443	148.003	C4H6BrN	2-(1-bromovinyl)aziridine	12	6	InChI=1S/C4H6BrN/c1-3(5)4-2-6-4/h4,6H,1-2H2	InChIKey=IXZBARUHGJEOJJ-UHFFFAOYSA-N	157.62	Pred	3.55	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	284.395	284.882	313.196	344.041	375.504	407.327	439.33	471.409	503.483	535.513	567.462	599.309	631.048	662.672
BrCCC1=CN1	7444	148.003	C4H6BrN	2-(2-bromoethyl)-1H-azirine	12	6	InChI=1S/C4H6BrN/c5-2-1-4-3-6-4/h3,6H,1-2H2	InChIKey=PLYBEONQUFVXCW-UHFFFAOYSA-N	172.27	Pred	24.45	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	388.711	389.181	416.68	446.702	477.331	508.315	539.477	570.711	601.945	633.127	664.221	695.224	726.109	756.885
BrC=CC1CN1	7445	148.003	C4H6BrN	2-(2-bromovinyl)aziridine	12	6	InChI=1S/C4H6BrN/c5-2-1-4-3-6-4/h1-2,4,6H,3H2	InChIKey=LVBLJQAHXOGFQS-UHFFFAOYSA-N	171.69	Pred	12.98	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	288.188	288.675	316.839	347.587	378.984	410.764	442.739	474.798	506.869	538.896	570.847	602.705	634.456	666.09
CC(N1)=C1CBr	7446	148.003	C4H6BrN	2-(bromomethyl)-3-methyl-1H-azirine	12	6	InChI=1S/C4H6BrN/c1-3-4(2-5)6-3/h6H,2H2,1H3	InChIKey=LFTKVNCGUPUTGK-UHFFFAOYSA-N	170.45	Pred	8.02	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	362.027	362.485	389.124	418.209	447.872	477.868	508.033	538.255	568.474	598.644	628.72	658.702	688.568	718.316
BrC1C2(CC2)N1	7447	148.003	C4H6BrN	2-bromo-1-azaspiro[2.2]pentane	12	6	InChI=1S/C4H6BrN/c5-3-4(6-3)1-2-4/h3,6H,1-2H2	InChIKey=FBYZWIRQXFAADW-UHFFFAOYSA-N	155.41	Pred	5.26	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	329.488	330.007	359.71	392.006	424.943	458.236	491.707	525.25	558.79	592.272	625.666	658.968	692.15	725.218
BrC1(C=C)CN1	7448	148.003	C4H6BrN	2-bromo-2-vinylaziridine	12	6	InChI=1S/C4H6BrN/c1-2-4(5)3-6-4/h2,6H,1,3H2	InChIKey=COAKFPOJMQBFDO-UHFFFAOYSA-N	152.05	Pred	20.86	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	288.392	288.892	317.845	349.297	381.344	413.733	446.292	478.916	511.535	544.103	576.588	608.968	641.244	673.397
BrC(N1)=C1CC	7449	148.003	C4H6BrN	2-bromo-3-ethyl-1H-azirine	12	6	InChI=1S/C4H6BrN/c1-2-3-4(5)6-3/h6H,2H2,1H3	InChIKey=QJUVXIMCUAMTLR-UHFFFAOYSA-N	170.45	Pred	8.02	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	394.375	394.843	422.1	451.809	482.104	512.736	543.545	574.425	605.304	636.133	666.874	697.521	728.061	758.479
BrC1C(C=C)N1	7450	148.003	C4H6BrN	2-bromo-3-vinylaziridine	12	6	InChI=1S/C4H6BrN/c1-2-3-4(5)6-3/h2-4,6H,1H2	InChIKey=HYCRFVXHQZQGSS-UHFFFAOYSA-N	157.26	Pred	8.3	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	287.039	287.545	316.688	348.387	380.712	413.396	446.267	479.218	512.167	545.066	577.889	610.611	643.226	675.73
BrC1CC2C1N2	7451	148.003	C4H6BrN	2-bromo-5-azabicyclo[2.1.0]pentane	12	6	InChI=1S/C4H6BrN/c5-2-1-3-4(2)6-3/h2-4,6H,1H2	InChIKey=XSGATZUFSZGYHX-UHFFFAOYSA-N	160.58	Pred	20.89	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	341.951	342.481	373.133	406.478	440.521	474.944	509.566	544.258	578.953	613.6	648.155	682.615	716.959	751.187
NCC(C#C)Br	7452	148.003	C4H6BrN	2-bromobut-3-yn-1-amine	12	6	InChI=1S/C4H6BrN/c1-2-4(5)3-6/h1,4H,3,6H2	InChIKey=UNROKUJVZRRJGO-UHFFFAOYSA-N	156.85	Pred	7.32	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	294.078	294.532	321.08	350.015	379.497	409.304	439.272	469.317	499.355	529.357	559.28	589.106	618.832	648.445
NC(C)(C#C)Br	7453	148.003	C4H6BrN	2-bromobut-3-yn-2-amine	12	6	InChI=1S/C4H6BrN/c1-3-4(2,5)6/h1H,6H2,2H3	InChIKey=HXPSUPBRGQLULW-UHFFFAOYSA-N	148.15	Pred	13.49	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	275.035	275.513	303.065	332.778	362.896	393.245	423.692	454.173	484.618	515.001	545.284	575.467	605.537	635.48
NC(C1)(C(Br)=C1)	7454	148.003	C4H6BrN	2-bromocyclobut-2-en-1-amine	12	6	InChI=1S/C4H6BrN/c5-3-1-2-4(3)6/h1,4H,2,6H2	InChIKey=DUXPRHILUFAXOH-UHFFFAOYSA-N	168.89	Pred	8.7	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	268.221	268.721	297.702	329.197	361.304	393.756	426.386	459.093	491.795	524.452	557.031	589.509	621.878	654.133
NC(C1)(C=C1Br)	7455	148.003	C4H6BrN	3-bromocyclobut-2-en-1-amine	12	6	InChI=1S/C4H6BrN/c5-3-1-4(6)2-3/h1,4H,2,6H2	InChIKey=XBEMXERYBOCDIX-UHFFFAOYSA-N	168.89	Pred	8.7	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	271.7	272.204	301.24	332.785	364.934	397.429	430.107	462.849	495.599	528.296	560.91	593.427	625.835	658.132
CNC(C#CBr)	7456	148.003	C4H6BrN	3-bromo-N-methylprop-2-yn-1-amine	12	6	InChI=1S/C4H6BrN/c1-6-4-2-3-5/h6H,4H2,1H3	InChIKey=UEQDZDHTFLVBIV-UHFFFAOYSA-N	161.06	Pred	5.35	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	335.156	335.595	361.28	389.411	418.135	447.22	476.497	505.863	535.242	564.589	593.863	623.047	652.136	681.11
BrC1C2(C1)CN2	7457	148.003	C4H6BrN	4-bromo-1-azaspiro[2.2]pentane	12	6	InChI=1S/C4H6BrN/c5-3-1-4(3)2-6-4/h3,6H,1-2H2	InChIKey=IUHWLRQLLTVWRL-UHFFFAOYSA-N	155.41	Pred	5.26	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	341.571	342.082	371.654	403.829	436.652	469.844	503.214	536.661	570.107	603.5	636.81	670.018	703.115	736.095
NC(CC#CBr)	7458	148.003	C4H6BrN	4-bromobut-3-yn-1-amine	12	6	InChI=1S/C4H6BrN/c5-3-1-2-4-6/h2,4,6H2	InChIKey=IWGIJIJTMCXEFN-UHFFFAOYSA-N	177.68	Pred	20.27	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	311.782	312.232	338.582	367.342	396.684	426.366	456.238	486.195	516.169	546.105	575.969	605.749	635.431	664.999
NC(C)(C#CBr)	7459	148.003	C4H6BrN	4-bromobut-3-yn-2-amine	12	6	InChI=1S/C4H6BrN/c1-4(6)2-3-5/h4H,6H2,1H3	InChIKey=DNLQHLGKFWDODC-UHFFFAOYSA-N	164.92	Pred	10.94	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	310.814	311.265	337.473	366.017	395.089	424.472	454.019	483.635	513.253	542.826	572.326	601.735	631.035	660.225
NC(C1Br)(C=C1)	7460	148.003	C4H6BrN	4-bromocyclobut-2-en-1-amine	12	6	InChI=1S/C4H6BrN/c5-3-1-2-4(3)6/h1-4H,6H2	InChIKey=NLZWLYNDYXFZGK-UHFFFAOYSA-N	164.53	Pred	-0.96	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	273.99	274.491	303.566	335.152	367.339	399.87	432.572	465.344	498.115	530.838	563.469	596.006	628.432	660.743
BrCNCC#C	7461	148.003	C4H6BrN	N-(bromomethyl)prop-2-yn-1-amine	12	6	InChI=1S/C4H6BrN/c1-2-3-6-4-5/h1,6H,3-4H2	InChIKey=CHGSHBUJWMLXDD-UHFFFAOYSA-N	152.93	Pred	-1.63	Pred	N		4	6	0	0	1	0	0	0	0	1	0	0	0	0	0	304.964	305.402	331.136	359.253	387.914	416.894	446.035	475.245	504.455	533.617	562.698	591.686	620.564	649.325
CNC(Cl)(Cl)Cl	7475	148.411	C2H4Cl3N	1,1,1-trichloro-N-methylmethanamine	10	6	InChI=1S/C2H4Cl3N/c1-6-2(3,4)5/h6H,1H3	InChIKey=RXEFUJOSSARSPI-UHFFFAOYSA-N	111.33	Pred	-32.34	Pred	N		2	4	0	0	0	3	0	0	0	1	0	0	0	0	0	-3.83	-3.129	32.218	68.062	104.132	140.274	176.385	212.409	248.312	284.07	319.673	355.12	390.406	425.533
NC(Cl)(CCl)Cl	7476	148.411	C2H4Cl3N	1,1,2-trichloroethan-1-amine	10	6	InChI=1S/C2H4Cl3N/c3-1-2(4,5)6/h1,6H2	InChIKey=WCFPHMXQGJXZQO-UHFFFAOYSA-N	153.92	Pred	-4.6	Pred	N		2	4	0	0	0	3	0	0	0	1	0	0	0	0	0	-43.433	-42.743	-7.766	27.687	63.35	99.072	134.757	170.345	205.811	241.129	276.281	311.282	346.122	380.804
C(Cl)NC(Cl)(Cl)	7477	148.411	C2H4Cl3N	1,1-dichloro-N-(chloromethyl)methanamine	10	6	InChI=1S/C2H4Cl3N/c3-1-6-2(4)5/h2,6H,1H2	InChIKey=HBSYCPDWYXFMJS-UHFFFAOYSA-N	169.09	Pred	-24.19	Pred	N		2	4	0	0	0	3	0	0	0	1	0	0	0	0	0	-25.986	-25.302	9.46	44.853	80.547	116.361	152.177	187.922	223.552	259.055	294.406	329.606	364.646	399.531
NC(Cl)(C(Cl)Cl)	7478	148.411	C2H4Cl3N	1,2,2-trichloroethan-1-amine	10	6	InChI=1S/C2H4Cl3N/c3-1(4)2(5)6/h1-2H,6H2	InChIKey=GQEQECBPTWASSF-UHFFFAOYSA-N	161.23	Pred	-18.68	Pred	N		2	4	0	0	0	3	0	0	0	1	0	0	0	0	0	-29.322	-28.633	6.38	41.953	77.796	113.733	149.653	185.5	221.228	256.827	292.267	327.556	362.683	397.662
NCC(Cl)(Cl)Cl	7479	148.411	C2H4Cl3N	2,2,2-trichloroethan-1-amine	10	6	InChI=1S/C2H4Cl3N/c3-2(4,5)1-6/h1,6H2	InChIKey=FCLPGDSITYLYCH-UHFFFAOYSA-N	129.51	Pred	-11.73	Pred	N		2	4	0	0	0	3	0	0	0	1	0	0	0	0	0	2.519	3.221	38.628	74.535	110.678	146.898	183.088	219.199	255.192	291.051	326.75	362.297	397.689	432.922
O=PC(F)(Cl)Cl	7483	148.882	CCl2FOP	(dichlorofluoromethyl)(oxo)phosphane	6	6	InChI=1S/CCl2FOP/c2-1(3,4)6-5	InChIKey=BXGVZFPRZRSLNB-UHFFFAOYSA-N	115.09	Pred	-44.69	Pred	N		1	0	0	0	0	2	1	0	0	0	1	1	0	0	0	-478.573	-478.352	-467.227	-456.444	-446.098	-436.206	-426.766	-417.76	-409.18	-400.99	-392.104	-379.436	-366.886	-354.863
O=P(C(Cl)Cl)O	7484	148.907	CH3Cl2O2P	(dichloromethyl)phosphinic acid	9	6	InChI=1S/CH3Cl2O2P/c2-1(3)6(4)5/h1,6H,(H,4,5)	InChIKey=HNIUKPPQZMVBHX-UHFFFAOYSA-N	235.44	Pred	3.67	Pred	N		1	3	0	0	0	2	0	0	0	0	2	1	0	0	0	-486.226	-485.628	-455.316	-424.506	-393.509	-362.474	-331.482	-300.575	-269.783	-239.122	-207.511	-171.902	-136.196	-100.829
C(Br)(F)(F)(F)	7486	148.91	CBrF3	bromotrifluoromethane	5	5	InChI=1S/CBrF3/c2-1(3,4)5	InChIKey=RJCQBQGAPKAMLL-UHFFFAOYSA-N	-57.8	Exp	-172	Exp	N		1	0	0	0	1	0	3	0	0	0	0	0	0	0	0	-621.615	-621.436	-609.253	-595.572	-581.891	-568.233	-554.594	-540.993	-527.413	-513.872	-500.362	-486.878	-473.422	-460
PC(CF)(Cl)Cl	7487	148.926	C2H4Cl2FP	(1,1-dichloro-2-fluoroethyl)phosphane	10	6	InChI=1S/C2H4Cl2FP/c3-2(4,6)1-5/h1,6H2	InChIKey=CXIYEDQQOSHUJK-UHFFFAOYSA-N	91.51	Pred	-63.43	Pred	N		2	4	0	0	0	2	1	0	0	0	0	1	0	0	0	-150.457	-149.907	-121.537	-92.474	-63.058	-33.471	-3.835	25.784	55.343	84.813	115.258	149.723	184.307	218.573
PC(CCl)(Cl)F	7488	148.926	C2H4Cl2FP	(1,2-dichloro-1-fluoroethyl)phosphane	10	6	InChI=1S/C2H4Cl2FP/c3-1-2(4,5)6/h1,6H2	InChIKey=YYLJTPTXWFREGW-UHFFFAOYSA-N	117.51	Pred	-55.84	Pred	N		2	4	0	0	0	2	1	0	0	0	0	1	0	0	0	-216.923	-216.371	-188.196	-159.32	-130.1	-100.719	-71.294	-41.883	-12.545	16.709	46.929	81.172	115.531	149.57
PC(Cl)C(Cl)F	7489	148.926	C2H4Cl2FP	(1,2-dichloro-2-fluoroethyl)phosphane	10	6	InChI=1S/C2H4Cl2FP/c3-1(5)2(4)6/h1-2H,6H2	InChIKey=GNEHSWJBRXANCG-UHFFFAOYSA-N	112.63	Pred	-73.48	Pred	N		2	4	0	0	0	2	1	0	0	0	0	1	0	0	0	-201.314	-200.763	-172.463	-143.392	-113.93	-84.28	-54.558	-24.849	4.809	34.389	64.939	99.508	134.202	168.578
PC(F)C(Cl)Cl	7490	148.926	C2H4Cl2FP	(2,2-dichloro-1-fluoroethyl)phosphane	10	6	InChI=1S/C2H4Cl2FP/c3-1(4)2(5)6/h1-2H,6H2	InChIKey=CDUKBMNSEFAMMZ-UHFFFAOYSA-N	112.63	Pred	-73.48	Pred	N		2	4	0	0	0	2	1	0	0	0	0	1	0	0	0	-213.563	-213.003	-184.287	-154.802	-124.919	-94.849	-64.706	-34.567	-4.487	25.521	56.493	91.503	126.623	161.434
PCC(F)(Cl)Cl	7491	148.926	C2H4Cl2FP	(2,2-dichloro-2-fluoroethyl)phosphane	10	6	InChI=1S/C2H4Cl2FP/c3-2(4,5)1-6/h1,6H2	InChIKey=WAJJTSIEHJFHPO-UHFFFAOYSA-N	91.51	Pred	-63.43	Pred	N		2	4	0	0	0	2	1	0	0	0	0	1	0	0	0	-246.701	-246.133	-217.05	-187.242	-157.067	-126.722	-96.314	-65.923	-35.593	-5.349	25.865	61.104	96.464	131.505
ClCPC(Cl)F	7492	148.926	C2H4Cl2FP	(chlorofluoromethyl)(chloromethyl)phosphane	10	6	InChI=1S/C2H4Cl2FP/c3-1-6-2(4)5/h2,6H,1H2	InChIKey=KIYIQGDNEAVCKH-UHFFFAOYSA-N	119.4	Pred	-72.19	Pred	N		2	4	0	0	0	2	1	0	0	0	0	1	0	0	0	-173.006	-172.485	-145.64	-118.055	-90.096	-61.955	-33.755	-5.561	22.578	50.634	79.673	112.736	145.914	178.784
CPC(F)(Cl)Cl	7493	148.926	C2H4Cl2FP	(dichlorofluoromethyl)(methyl)phosphane	10	6	InChI=1S/C2H4Cl2FP/c1-6-2(3,4)5/h6H,1H3	InChIKey=UJHRCPXEZPKKRW-UHFFFAOYSA-N	70.26	Pred	-77.82	Pred	N		2	4	0	0	0	2	1	0	0	0	0	1	0	0	0	-202.174	-201.62	-173.449	-144.654	-115.565	-86.344	-57.088	-27.868	1.288	30.349	60.38	94.436	128.604	162.464
FCPC(Cl)Cl	7494	148.926	C2H4Cl2FP	(dichloromethyl)(fluoromethyl)phosphane	10	6	InChI=1S/C2H4Cl2FP/c3-2(4)6-1-5/h2,6H,1H2	InChIKey=FFHGFCMIVWABPO-UHFFFAOYSA-N	106.56	Pred	-75.94	Pred	N		2	4	0	0	0	2	1	0	0	0	0	1	0	0	0	-139.175	-138.635	-110.836	-82.288	-53.355	-24.233	4.952	34.133	63.262	92.312	122.343	156.4	190.581	224.445
OC(=O)C#C(Br)	7495	148.943	C3HBrO2	3-bromopropiolic acid	7	6	InChI=1S/C3HBrO2/c4-2-1-3(5)6/h(H,5,6)	InChIKey=ZSHNFLCNZCPFAB-UHFFFAOYSA-N	226.23	Pred	58.05	Pred	N		3	1	0	0	1	0	0	0	0	0	2	0	0	0	0	-49.363	-49.31	-43.365	-36.008	-28.697	-21.418	-14.154	-6.907	0.324	7.541	14.739	21.923	29.092	36.24
C(Br)(F)=C(C#C)	7496	148.962	C4H2BrF	1-bromo-1-fluorobut-1-en-3-yne	8	6	InChI=1S/C4H2BrF/c1-2-3-4(5)6/h1,3H	InChIKey=JNVPJMDBBJLKHR-UHFFFAOYSA-N	113.46	Pred	-48.71	Pred	N		4	2	0	0	1	0	1	0	0	0	0	0	0	0	0	128.158	128.161	131.591	136.661	141.855	147.152	152.533	157.973	163.462	168.987	174.531	180.086	185.658	191.238
C(Br)=C(F)(C#C)	7497	148.962	C4H2BrF	1-bromo-2-fluorobut-1-en-3-yne	8	6	InChI=1S/C4H2BrF/c1-2-4(6)3-5/h1,3H	InChIKey=DSTKJFGATHIWPG-UHFFFAOYSA-N	113.46	Pred	-48.71	Pred	N		4	2	0	0	1	0	1	0	0	0	0	0	0	0	0	134.16	134.162	137.503	142.499	147.616	152.842	158.155	163.523	168.933	174.383	179.844	185.33	190.82	196.321
C(Br)=C(C#CF)	7498	148.962	C4H2BrF	1-bromo-4-fluorobut-1-en-3-yne	8	6	InChI=1S/C4H2BrF/c5-3-1-2-4-6/h1,3H	InChIKey=GAOABACAZRZOPN-UHFFFAOYSA-N	128.47	Pred	-7.78	Pred	N		4	2	0	0	1	0	1	0	0	0	0	0	0	0	0	174.366	174.358	177.382	182.045	186.844	191.761	196.774	201.859	207	212.178	217.389	222.61	227.852	233.109
C(F)=C(Br)(C#C)	7499	148.962	C4H2BrF	2-bromo-1-fluorobut-1-en-3-yne	8	6	InChI=1S/C4H2BrF/c1-2-4(5)3-6/h1,3H	InChIKey=MUBNVTBXQKHAJH-UHFFFAOYSA-N	113.46	Pred	-48.71	Pred	N		4	2	0	0	1	0	1	0	0	0	0	0	0	0	0	136.618	136.621	140.076	145.17	150.398	155.733	161.151	166.634	172.162	177.724	183.307	188.907	194.518	200.133
C=C(Br)(C#CF)	7500	148.962	C4H2BrF	2-bromo-4-fluorobut-1-en-3-yne	8	6	InChI=1S/C4H2BrF/c1-4(5)2-3-6/h1H2	InChIKey=ULNZAWBQRVIBBP-UHFFFAOYSA-N	113.24	Pred	-17.55	Pred	N		4	2	0	0	1	0	1	0	0	0	0	0	0	0	0	173.205	173.201	176.29	180.982	185.789	190.701	195.693	200.748	205.86	210.998	216.162	221.342	226.54	231.74
C(F)=C(C#CBr)	7501	148.962	C4H2BrF	4-bromo-1-fluorobut-1-en-3-yne	8	6	InChI=1S/C4H2BrF/c5-3-1-2-4-6/h2,4H	InChIKey=BDPXWJAMJGJUPP-UHFFFAOYSA-N	128.47	Pred	-7.78	Pred	N		4	2	0	0	1	0	1	0	0	0	0	0	0	0	0	147.458	147.462	150.91	156.028	161.313	166.726	172.249	177.851	183.514	189.216	194.947	200.694	206.467	212.238
C=C(F)(C#CBr)	7502	148.962	C4H2BrF	4-bromo-2-fluorobut-1-en-3-yne	8	6	InChI=1S/C4H2BrF/c1-4(6)2-3-5/h1H2	InChIKey=NTXIZSVVDAEXEE-UHFFFAOYSA-N	113.24	Pred	-17.55	Pred	N		4	2	0	0	1	0	1	0	0	0	0	0	0	0	0	146.224	146.224	149.372	154.159	159.08	164.112	169.234	174.418	179.662	184.933	190.23	195.546	200.875	206.21
CC#COCBr	7504	148.987	C4H5BrO	1-(bromomethoxy)prop-1-yne	11	6	InChI=1S/C4H5BrO/c1-2-3-6-4-5/h4H2,1H3	InChIKey=RPBZBZBOFXJSQF-UHFFFAOYSA-N	142.8	Pred	9.76	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	141.622	141.952	162.03	184.257	206.888	229.76	252.757	275.807	298.861	321.875	344.835	367.72	390.52	413.236
C=COC(Br)=C	7505	148.987	C4H5BrO	1-bromo-1-(vinyloxy)ethene	11	6	InChI=1S/C4H5BrO/c1-3-6-4(2)5/h3H,1-2H2	InChIKey=XUASRFUZXOTODT-UHFFFAOYSA-N	116.57	Pred	-59.68	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	63.346	63.71	85.519	109.502	133.896	158.534	183.296	208.107	232.921	257.693	282.401	307.032	331.588	356.05
C=COC=CBr	7506	148.987	C4H5BrO	1-bromo-2-(vinyloxy)ethene	11	6	InChI=1S/C4H5BrO/c1-2-6-4-3-5/h2-4H,1H2	InChIKey=ZNXAUYYNMGXTLO-UHFFFAOYSA-N	131.72	Pred	-49.94	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	54.297	54.645	75.861	99.283	123.146	147.272	171.541	195.869	220.199	244.502	268.745	292.911	317.007	341.01
COCC#CBr	7507	148.987	C4H5BrO	1-bromo-3-methoxyprop-1-yne	11	6	InChI=1S/C4H5BrO/c1-6-4-2-3-5/h4H2,1H3	InChIKey=ZOLAOFXSTXPBTL-UHFFFAOYSA-N	142.8	Pred	9.76	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	151.108	151.433	171.248	193.25	215.686	238.384	261.233	284.143	307.067	329.96	352.794	375.564	398.253	420.856
BrC12C(O2)CC1	7508	148.987	C4H5BrO	1-bromo-5-oxabicyclo[2.1.0]pentane	11	6	InChI=1S/C4H5BrO/c5-4-2-1-3(4)6-4/h3H,1-2H2	InChIKey=XZQCDRKLYIUBIH-UHFFFAOYSA-N	125.27	Pred	-14.58	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	131.856	132.26	156.389	182.936	210.019	237.404	264.941	292.544	320.146	347.712	375.211	402.638	429.979	457.232
C=CC(CBr)=O	7509	148.987	C4H5BrO	1-bromobut-3-en-2-one	11	6	InChI=1S/C4H5BrO/c1-2-4(6)3-5/h2H,1,3H2	InChIKey=KMYUEVBVPJZOKD-UHFFFAOYSA-N	145.38	Pred	-29.56	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-17.117	-16.761	4.88	28.801	53.202	77.897	102.742	127.666	152.595	177.498	202.346	227.123	251.82	276.435
OC(Br)(CC#C)	7510	148.987	C4H5BrO	1-bromobut-3-yn-1-ol	11	6	InChI=1S/C4H5BrO/c1-2-3-4(5)6/h1,4,6H,3H2	InChIKey=VDMSONCTZFBSNW-UHFFFAOYSA-N	173.36	Pred	0.92	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	73.377	73.722	94.588	117.577	140.947	164.537	188.231	211.97	235.702	259.388	283.008	306.555	330.018	353.397
OC(CBr)(C#C)	7511	148.987	C4H5BrO	1-bromobut-3-yn-2-ol	11	6	InChI=1S/C4H5BrO/c1-2-4(6)3-5/h1,4,6H,3H2	InChIKey=WXBSUMDBARCLRI-UHFFFAOYSA-N	173.36	Pred	0.92	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	96.804	97.153	118.143	141.266	164.77	188.493	212.327	236.202	260.072	283.898	307.657	331.344	354.947	378.463
OC(Br)(C1)(C=C1)	7512	148.987	C4H5BrO	1-bromocyclobut-2-en-1-ol	11	6	InChI=1S/C4H5BrO/c5-4(6)2-1-3-4/h1-2,6H,3H2	InChIKey=SYMRKGRQEQOJMB-UHFFFAOYSA-N	165.93	Pred	2.3	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	57.652	58.042	81.236	106.661	132.517	158.605	184.809	211.048	237.277	263.458	289.564	315.591	341.534	367.383
O=CC1(CC1)Br	7513	148.987	C4H5BrO	1-bromocyclopropane-1-carbaldehyde	11	6	InChI=1S/C4H5BrO/c5-4(3-6)1-2-4/h3H,1-2H2	InChIKey=SAMQNBMASDNLRJ-UHFFFAOYSA-N	151.99	Pred	-9.8	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	27.423	27.802	50.453	75.402	100.833	126.543	152.404	178.317	204.24	230.126	255.949	281.693	307.36	332.935
BrC(C)C1=CO1	7514	148.987	C4H5BrO	2-(1-bromoethyl)oxirene	11	6	InChI=1S/C4H5BrO/c1-3(5)4-2-6-4/h2-3H,1H3	InChIKey=FOXCNCIBYOYQLC-UHFFFAOYSA-N	129.44	Pred	-34.79	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	198.892	199.228	219.834	242.575	265.697	289.043	312.5	335.986	359.468	382.897	406.253	429.53	452.719	475.817
BrC(C1CO1)=C	7515	148.987	C4H5BrO	2-(1-bromovinyl)oxirane	11	6	InChI=1S/C4H5BrO/c1-3(5)4-2-6-4/h4H,1-2H2	InChIKey=WUIZGOGMNSTFKW-UHFFFAOYSA-N	127.61	Pred	-44.44	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	85.689	86.052	107.901	132.054	156.684	181.602	206.664	231.79	256.923	282.024	307.062	332.027	356.909	381.711
BrCCC1=CO1	7516	148.987	C4H5BrO	2-(2-bromoethyl)oxirene	11	6	InChI=1S/C4H5BrO/c5-2-1-4-3-6-4/h3H,1-2H2	InChIKey=GXBOFBOFAPRAKH-UHFFFAOYSA-N	143.08	Pred	-23.3	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	203.554	203.902	224.956	248.24	271.96	295.935	320.038	344.191	368.348	392.46	416.509	440.477	464.361	488.158
BrC=CC1CO1	7517	148.987	C4H5BrO	2-(2-bromovinyl)oxirane	11	6	InChI=1S/C4H5BrO/c5-2-1-4-3-6-4/h1-2,4H,3H2	InChIKey=IBHXOVMTMRXRNI-UHFFFAOYSA-N	142.47	Pred	-34.78	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	87.754	88.125	110.25	134.716	159.696	184.978	210.425	235.942	261.471	286.973	312.42	337.796	363.096	388.309
CC(O1)=C1CBr	7518	148.987	C4H5BrO	2-(bromomethyl)-3-methyloxirene	11	6	InChI=1S/C4H5BrO/c1-3-4(2-5)6-3/h2H2,1H3	InChIKey=MQHDSJPTGPUBID-UHFFFAOYSA-N	141.15	Pred	-17.61	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	176.542	176.858	196.474	218.231	240.393	262.783	285.294	307.849	330.394	352.898	375.331	397.688	419.96	442.138
O=CC(CBr)=C	7519	148.987	C4H5BrO	2-(bromomethyl)acrylaldehyde	11	6	InChI=1S/C4H5BrO/c1-4(2-5)3-6/h3H,1-2H2	InChIKey=BOOSQYTYBAGMBQ-UHFFFAOYSA-N	152.21	Pred	-38.51	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-18.699	-18.356	2.363	25.34	48.784	72.515	96.392	120.34	144.294	168.217	192.085	215.881	239.595	263.22
BrC1C2(CC2)O1	7520	148.987	C4H5BrO	2-bromo-1-oxaspiro[2.2]pentane	11	6	InChI=1S/C4H5BrO/c5-3-4(6-3)1-2-4/h3H,1-2H2	InChIKey=RMMZHJZDQFBBTD-UHFFFAOYSA-N	125.27	Pred	-14.58	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	140.544	140.931	164.096	189.61	215.617	241.909	268.348	294.841	321.341	347.801	374.195	400.517	426.753	452.899
BrC1(C=C)CO1	7521	148.987	C4H5BrO	2-bromo-2-vinyloxirane	11	6	InChI=1S/C4H5BrO/c1-2-4(5)3-6-4/h2H,1,3H2	InChIKey=VPFKWDAAVWASNU-UHFFFAOYSA-N	121.73	Pred	-27.23	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	91.827	92.202	114.621	139.297	164.435	189.843	215.392	240.998	266.604	292.178	317.689	343.123	368.476	393.74
BrC(O1)=C1CC	7522	148.987	C4H5BrO	2-bromo-3-ethyloxirene	11	6	InChI=1S/C4H5BrO/c1-2-3-4(5)6-3/h2H2,1H3	InChIKey=HYMFMKXWOZHIIU-UHFFFAOYSA-N	141.15	Pred	-17.61	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	187.406	187.732	207.635	229.691	252.142	274.824	297.618	320.443	343.26	366.026	388.719	411.329	433.852	456.277
BrC1C(C=C)O1	7523	148.987	C4H5BrO	2-bromo-3-vinyloxirane	11	6	InChI=1S/C4H5BrO/c1-2-3-4(5)6-3/h2-4H,1H2	InChIKey=HGSXKSORDCKSOI-UHFFFAOYSA-N	127.22	Pred	-39.7	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	93.378	93.747	116.149	140.85	166.035	191.501	217.117	242.799	268.482	294.133	319.73	345.248	370.687	396.042
BrC1CC2C1O2	7524	148.987	C4H5BrO	2-bromo-5-oxabicyclo[2.1.0]pentane	11	6	InChI=1S/C4H5BrO/c5-2-1-3-4(2)6-3/h2-4H,1H2	InChIKey=VHEHPWAYCUXWSP-UHFFFAOYSA-N	130.73	Pred	-27.06	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	130.466	130.871	155.019	181.62	208.777	236.236	263.86	291.546	319.233	346.886	374.477	401.985	429.419	456.752
C(=O)C(Br)=C(C)	7525	148.987	C4H5BrO	2-bromobut-2-enal	11	6	InChI=1S/C4H5BrO/c1-2-4(5)3-6/h2-3H,1H3	InChIKey=DOZLVLCBCZGSSH-UHFFFAOYSA-N	160.55	Pred	-37.74	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-25.374	-25.02	-3.589	20.075	44.2	68.61	93.173	117.797	142.433	167.045	191.593	216.073	240.472	264.788
O=CC(C=C)Br	7526	148.987	C4H5BrO	2-bromobut-3-enal	11	6	InChI=1S/C4H5BrO/c1-2-4(5)3-6/h2-4H,1H2	InChIKey=IYDAOCRUTQLKMM-UHFFFAOYSA-N	144.91	Pred	-41.16	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-8.12	-7.778	13.006	36.046	59.553	83.347	107.293	131.313	155.347	179.351	203.301	227.177	250.984	274.7
OC(C(Br)C#C)	7527	148.987	C4H5BrO	2-bromobut-3-yn-1-ol	11	6	InChI=1S/C4H5BrO/c1-2-4(5)3-6/h1,4,6H,3H2	InChIKey=JUTCUFWIDAUJHM-UHFFFAOYSA-N	180.13	Pred	2.89	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	85.254	85.603	106.605	129.747	153.278	177.033	200.902	224.817	248.73	272.602	296.412	320.146	343.799	367.364
OC(C)(C#C)Br	7528	148.987	C4H5BrO	2-bromobut-3-yn-2-ol	11	6	InChI=1S/C4H5BrO/c1-3-4(2,5)6/h1,6H,2H3	InChIKey=WLGIWNKIGBUJTN-UHFFFAOYSA-N	154.81	Pred	4.21	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	65.197	65.555	86.824	110.112	133.713	157.49	181.353	205.23	229.094	252.899	276.64	300.298	323.869	347.348
OC(C1)(C(Br)=C1)	7529	148.987	C4H5BrO	2-bromocyclobut-2-en-1-ol	11	6	InChI=1S/C4H5BrO/c5-3-1-2-4(3)6/h1,4,6H,2H2	InChIKey=KHTWBLSZGZNJEA-UHFFFAOYSA-N	185	Pred	2.18	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	72.023	72.389	94.528	118.922	143.765	168.865	194.096	219.367	244.643	269.87	295.03	320.115	345.112	370.013
O=CC1CC1Br	7530	148.987	C4H5BrO	2-bromocyclopropane-1-carbaldehyde	11	6	InChI=1S/C4H5BrO/c5-4-1-3(4)2-6/h2-4H,1H2	InChIKey=ZHWXEYGFAATRAC-UHFFFAOYSA-N	157.19	Pred	-22.35	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	24.249	24.622	47.008	71.741	96.99	122.544	148.255	174.034	199.825	225.585	251.291	276.921	302.475	327.938
BrCOCC#C	7531	148.987	C4H5BrO	3-(bromomethoxy)prop-1-yne	11	6	InChI=1S/C4H5BrO/c1-2-3-6-4-5/h1H,3-4H2	InChIKey=ODCOCLSHBMFMTR-UHFFFAOYSA-N	134.39	Pred	-22.26	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	136.957	137.292	157.69	180.322	203.403	226.747	250.233	273.781	297.335	320.856	344.32	367.717	391.031	414.259
BrCC#COC	7532	148.987	C4H5BrO	3-bromo-1-methoxyprop-1-yne	11	6	InChI=1S/C4H5BrO/c1-6-4-2-3-5/h3H2,1H3	InChIKey=LKRLWRKTULDNGN-UHFFFAOYSA-N	142.8	Pred	9.76	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	135.455	135.783	155.754	177.897	200.461	223.274	246.23	269.243	292.261	315.247	338.176	361.035	383.816	406.512
C(=O)C(C)=C(Br)	7533	148.987	C4H5BrO	3-bromo-2-methylacrylaldehyde	11	6	InChI=1S/C4H5BrO/c1-4(2-5)3-6/h2-3H,1H3	InChIKey=IVWXXBRAUIROFD-UHFFFAOYSA-N	160.55	Pred	-37.74	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-19.545	-19.197	1.82	25.054	48.741	72.695	96.803	120.973	145.149	169.292	193.378	217.39	241.323	265.167
COC(C#C)Br	7534	148.987	C4H5BrO	3-bromo-3-methoxyprop-1-yne	11	6	InChI=1S/C4H5BrO/c1-3-4(5)6-2/h1,4H,2H3	InChIKey=GIKKIBZOAMQGKY-UHFFFAOYSA-N	120.55	Pred	-33.8	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	123.783	124.108	144.165	166.371	188.972	211.809	234.767	257.768	280.774	303.736	326.636	349.459	372.198	394.854
C(=O)C=C(Br)(C)	7535	148.987	C4H5BrO	3-bromobut-2-enal	11	6	InChI=1S/C4H5BrO/c1-4(5)2-3-6/h2-3H,1H3	InChIKey=YXUMKCALEMGCQT-UHFFFAOYSA-N	160.55	Pred	-37.74	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-27.833	-27.487	-6.614	16.475	40.016	63.838	87.807	111.846	135.892	159.913	183.872	207.758	231.569	255.291
C=C(C(C)=O)Br	7536	148.987	C4H5BrO	3-bromobut-3-en-2-one	11	6	InChI=1S/C4H5BrO/c1-3(5)4(2)6/h1H2,2H3	InChIKey=AGHIQBRPBAHPMV-UHFFFAOYSA-N	139.27	Pred	-38.33	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-38.807	-38.461	-17.416	5.793	29.412	53.275	77.264	101.308	125.352	149.35	173.286	197.152	220.932	244.621
O=CCC(Br)=C	7537	148.987	C4H5BrO	3-bromobut-3-enal	11	6	InChI=1S/C4H5BrO/c1-4(5)2-3-6/h3H,1-2H2	InChIKey=LVRMUZGRRQJJMW-UHFFFAOYSA-N	152.21	Pred	-38.51	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-20.572	-20.232	0.647	23.76	47.339	71.186	95.183	119.245	143.309	167.348	191.327	215.232	239.055	262.794
OC(C1)(C=C1Br)	7538	148.987	C4H5BrO	3-bromocyclobut-2-en-1-ol	11	6	InChI=1S/C4H5BrO/c5-3-1-4(6)2-3/h1,4,6H,2H2	InChIKey=BYDQORJWWYZSDZ-UHFFFAOYSA-N	185	Pred	2.18	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	70.701	71.073	93.316	117.815	142.762	167.963	193.289	218.662	244.026	269.353	294.607	319.786	344.876	369.881
BrC1C2(C1)CO2	7539	148.987	C4H5BrO	4-bromo-1-oxaspiro[2.2]pentane	11	6	InChI=1S/C4H5BrO/c5-3-1-4(3)2-6-4/h3H,1-2H2	InChIKey=DKXUYOUDVFKXLU-UHFFFAOYSA-N	125.27	Pred	-14.58	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	149.464	149.851	173.015	198.537	224.564	250.879	277.346	303.871	330.404	356.9	383.331	409.686	435.959	462.14
C(=O)C=C(CBr)	7540	148.987	C4H5BrO	4-bromobut-2-enal	11	6	InChI=1S/C4H5BrO/c5-3-1-2-4-6/h1-2,4H,3H2	InChIKey=JDTSGIGHGUYHME-UHFFFAOYSA-N	166.42	Pred	-29.04	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-17.796	-17.447	3.642	27.035	50.941	75.155	99.544	124.013	148.508	172.983	197.398	221.754	246.036	270.235
BrC=CC(C)=O	7541	148.987	C4H5BrO	4-bromobut-3-en-2-one	11	6	InChI=1S/C4H5BrO/c1-4(6)2-3-5/h2-3H,1H3	InChIKey=XBSKICJLNOVIGA-UHFFFAOYSA-N	153.83	Pred	-28.76	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-40.446	-40.089	-18.549	5.228	29.469	53.982	78.652	103.387	128.13	152.844	177.501	202.085	226.596	251.018
C(=O)C(C=CBr)	7542	148.987	C4H5BrO	4-bromobut-3-enal	11	6	InChI=1S/C4H5BrO/c5-3-1-2-4-6/h1,3-4H,2H2	InChIKey=WRWNMOOOZNXOIW-UHFFFAOYSA-N	166.42	Pred	-29.04	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	-16.159	-15.815	4.912	27.916	51.406	75.188	99.141	123.163	147.198	171.21	195.171	219.058	242.867	266.6
OC(CC#CBr)	7543	148.987	C4H5BrO	4-bromobut-3-yn-1-ol	11	6	InChI=1S/C4H5BrO/c5-3-1-2-4-6/h6H,2,4H2	InChIKey=ZUKWNSZNXJADAY-UHFFFAOYSA-N	199.99	Pred	24.43	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	101.739	102.061	121.835	143.761	166.102	188.695	211.428	234.214	257.015	279.781	302.488	325.133	347.698	370.178
OC(C)(C#CBr)	7544	148.987	C4H5BrO	4-bromobut-3-yn-2-ol	11	6	InChI=1S/C4H5BrO/c1-4(6)2-3-5/h4,6H,1H3	InChIKey=FQNYXYOCVNKAQT-UHFFFAOYSA-N	181.16	Pred	12.44	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	93.748	94.084	114.341	136.68	159.391	182.322	205.369	228.459	251.549	274.607	297.596	320.511	343.351	366.1
OC(C1Br)(C=C1)	7545	148.987	C4H5BrO	4-bromocyclobut-2-en-1-ol	11	6	InChI=1S/C4H5BrO/c5-3-1-2-4(3)6/h1-4,6H	InChIKey=TUJIQAQKWQSJPM-UHFFFAOYSA-N	180.79	Pred	-7.43	Pred	N		4	5	0	0	1	0	0	0	0	0	1	0	0	0	0	70.511	70.892	93.632	118.646	144.11	169.833	195.673	221.564	247.445	273.284	299.05	324.744	350.346	375.861
NNC(Br)(C#C)	7546	148.991	C3H5BrN2	(1-bromoprop-2-yn-1-yl)hydrazine	11	6	InChI=1S/C3H5BrN2/c1-2-3(4)6-5/h1,3,6H,5H2	InChIKey=JNLPTCVTTMWZRF-UHFFFAOYSA-N	175.45	Pred	11.11	Pred	N		3	5	0	0	1	0	0	0	0	2	0	0	0	0	0	405.747	406.271	436.17	468.355	501.006	533.908	566.927	599.971	632.981	665.919	698.759	731.479	764.082	796.563
NNC(C#CBr)	7547	148.991	C3H5BrN2	(3-bromoprop-2-yn-1-yl)hydrazine	11	6	InChI=1S/C3H5BrN2/c4-2-1-3-6-5/h6H,3,5H2	InChIKey=GWVVRJZXIPFLMJ-UHFFFAOYSA-N	195.51	Pred	38.43	Pred	N		3	5	0	0	1	0	0	0	0	2	0	0	0	0	0	436.351	436.861	466.1	497.661	529.726	562.076	594.57	627.102	659.621	692.081	724.441	756.7	788.838	820.854
C(Cl)SC(Cl)(F)	7548	149.004	C2H3Cl2FS	(chlorofluoromethyl)(chloromethyl)sulfane	9	6	InChI=1S/C2H3Cl2FS/c3-1-6-2(4)5/h2H,1H2	InChIKey=YJXCTTWENNUHRL-UHFFFAOYSA-N	146.53	Pred	-54.57	Pred	N		2	3	0	0	0	2	1	0	0	0	0	0	1	0	0	-183.319	-182.924	-162.558	-141.044	-118.985	-96.634	-74.133	-50.479	-21.92	6.516	34.814	62.977	91.013	118.93
CSC(Cl)(Cl)(F)	7549	149.004	C2H3Cl2FS	(dichlorofluoromethyl)(methyl)sulfane	9	6	InChI=1S/C2H3Cl2FS/c1-6-2(3,4)5/h1H3	InChIKey=MVNIBDSZIREUJC-UHFFFAOYSA-N	99.57	Pred	-59.57	Pred	N		2	3	0	0	0	2	1	0	0	0	0	0	1	0	0	-207.674	-207.271	-186.757	-165.232	-143.239	-121.013	-98.665	-75.179	-46.81	-18.577	9.519	37.47	65.297	92.988
C(F)SC(Cl)(Cl)	7550	149.004	C2H3Cl2FS	(dichloromethyl)(fluoromethyl)sulfane	9	6	InChI=1S/C2H3Cl2FS/c3-2(4)6-1-5/h2H,1H2	InChIKey=IIKNFEZEEQUCAM-UHFFFAOYSA-N	134.27	Pred	-58.15	Pred	N		2	3	0	0	0	2	1	0	0	0	0	0	1	0	0	-157.096	-156.701	-136.498	-115.146	-93.24	-71.042	-48.684	-25.177	3.243	31.53	59.694	87.717	115.622	143.395
SC(Cl)(Cl)(CF)	7551	149.004	C2H3Cl2FS	1,1-dichloro-2-fluoroethane-1-thiol	9	6	InChI=1S/C2H3Cl2FS/c3-2(4,6)1-5/h6H,1H2	InChIKey=SFKDOLJNGBXLCQ-UHFFFAOYSA-N	113.83	Pred	-54.37	Pred	N		2	3	0	0	0	2	1	0	0	0	0	0	1	0	0	-196.757	-196.352	-175.616	-153.75	-131.362	-108.699	-85.904	-61.968	-33.151	-4.466	24.073	52.469	80.733	108.861
SC(Cl)(F)(CCl)	7552	149.004	C2H3Cl2FS	1,2-dichloro-1-fluoroethane-1-thiol	9	6	InChI=1S/C2H3Cl2FS/c3-1-2(4,5)6/h6H,1H2	InChIKey=HIBABEGWVJLDGL-UHFFFAOYSA-N	138.91	Pred	-47.05	Pred	N		2	3	0	0	0	2	1	0	0	0	0	0	1	0	0	-231.122	-230.713	-209.726	-187.655	-165.084	-142.249	-119.276	-95.166	-66.161	-37.289	-8.557	20.034	48.502	76.837
SC(Cl)(C(Cl)F)	7553	149.004	C2H3Cl2FS	1,2-dichloro-2-fluoroethane-1-thiol	9	6	InChI=1S/C2H3Cl2FS/c3-1(5)2(4)6/h1-2,6H	InChIKey=CUCCMOBQDXBDHB-UHFFFAOYSA-N	134.2	Pred	-64.63	Pred	N		2	3	0	0	0	2	1	0	0	0	0	0	1	0	0	-216.399	-215.992	-195.135	-173.146	-150.62	-127.816	-104.861	-80.752	-51.75	-22.878	5.861	34.467	62.936	91.284
SC(F)(C(Cl)Cl)	7554	149.004	C2H3Cl2FS	2,2-dichloro-1-fluoroethane-1-thiol	9	6	InChI=1S/C2H3Cl2FS/c3-1(4)2(5)6/h1-2,6H	InChIKey=RLNBMSLYGCLWSD-UHFFFAOYSA-N	134.2	Pred	-64.63	Pred	N		2	3	0	0	0	2	1	0	0	0	0	0	1	0	0	-200.382	-199.972	-178.974	-156.844	-134.182	-111.231	-88.137	-63.893	-34.75	-5.733	23.145	51.887	80.506	108.994
SC(C(Cl)(Cl)F)	7555	149.004	C2H3Cl2FS	2,2-dichloro-2-fluoroethane-1-thiol	9	6	InChI=1S/C2H3Cl2FS/c3-2(4,5)1-6/h6H,1H2	InChIKey=PJPNSXUCAJVRJY-UHFFFAOYSA-N	113.83	Pred	-54.37	Pred	N		2	3	0	0	0	2	1	0	0	0	0	0	1	0	0	-232.514	-232.1	-211.03	-188.852	-166.168	-143.212	-120.119	-95.883	-66.752	-37.752	-8.894	19.834	48.43	76.893
BrC(C)C1CC1	7557	149.031	C5H9Br	(1-bromoethyl)cyclopropane	15	6	InChI=1S/C5H9Br/c1-4(6)5-2-3-5/h4-5H,2-3H2,1H3	InChIKey=PCBMBHKDBAIMHU-UHFFFAOYSA-N	115.42	Pred	-55.29	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	114.87	115.529	152.823	193.195	234.54	276.453	318.682	361.058	403.465	445.828	488.101	530.245	572.255	614.106
BrCCC1CC1	7558	149.031	C5H9Br	(2-bromoethyl)cyclopropane	15	6	InChI=1S/C5H9Br/c6-4-3-5-1-2-5/h5H,1-4H2	InChIKey=RIYFONBSYWACFF-UHFFFAOYSA-N	129.39	Pred	-43.71	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	123.028	123.69	161.104	201.688	243.29	285.497	328.037	370.734	413.483	456.196	498.815	541.317	583.685	625.904
BrCC1CCC1	7559	149.031	C5H9Br	(bromomethyl)cyclobutane	15	6	InChI=1S/C5H9Br/c6-4-5-2-1-3-5/h5H,1-4H2	InChIKey=FLHFTXCMKFVKRP-UHFFFAOYSA-N	131.48	Pred	-44.86	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	99.163	99.854	138.74	180.888	224.103	267.957	312.166	356.548	400.98	445.383	489.703	533.901	577.967	621.884
CC1(CC1)CBr	7560	149.031	C5H9Br	1-(bromomethyl)-1-methylcyclopropane	15	6	InChI=1S/C5H9Br/c1-5(4-6)2-3-5/h2-4H2,1H3	InChIKey=TVRZVAZKOTWIEC-UHFFFAOYSA-N	117.18	Pred	-35.33	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	117.713	118.378	155.977	196.627	238.216	280.361	322.802	365.38	407.986	450.541	492.997	535.326	577.511	619.534
CC1CC1CBr	7561	149.031	C5H9Br	1-(bromomethyl)-2-methylcyclopropane	15	6	InChI=1S/C5H9Br/c1-4-2-5(4)3-6/h4-5H,2-3H2,1H3	InChIKey=XOXUXLDFDIJSPF-UHFFFAOYSA-N	122.71	Pred	-47.78	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	115.327	115.98	152.892	192.899	233.885	275.452	317.339	359.375	401.444	443.474	485.41	527.229	568.906	610.423
CC1CC1(C)Br	7562	149.031	C5H9Br	1-bromo-1,2-dimethylcyclopropane	15	6	InChI=1S/C5H9Br/c1-4-3-5(4,2)6/h4H,3H2,1-2H3	InChIKey=WRGFDFLKYUEAQJ-UHFFFAOYSA-N	110.37	Pred	-39.43	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	119.667	120.339	158.191	199.029	240.776	283.066	325.643	368.357	411.084	453.763	496.343	538.791	581.098	623.247
BrC1(CC)CC1	7563	149.031	C5H9Br	1-bromo-1-ethylcyclopropane	15	6	InChI=1S/C5H9Br/c1-2-5(6)3-4-5/h2-4H2,1H3	InChIKey=FULQUSRQAVYSSE-UHFFFAOYSA-N	117.18	Pred	-35.33	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	123.375	124.037	161.522	202.058	243.545	285.599	327.953	370.45	412.977	455.454	497.84	540.094	582.212	624.174
BrC1(CCC1)C	7564	149.031	C5H9Br	1-bromo-1-methylcyclobutane	15	6	InChI=1S/C5H9Br/c1-5(6)3-2-4-5/h2-4H2,1H3	InChIKey=QSTWOFDDPACDDT-UHFFFAOYSA-N	119.32	Pred	-36.46	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	91.159	91.846	130.723	172.716	215.687	259.238	303.1	347.115	391.157	435.158	479.059	522.833	566.47	609.95
BrC1C(C)C1C	7565	149.031	C5H9Br	1-bromo-2,3-dimethylcyclopropane	15	6	InChI=1S/C5H9Br/c1-3-4(2)5(3)6/h3-5H,1-2H3	InChIKey=ZJKDNNBVHLMMHF-UHFFFAOYSA-N	115.96	Pred	-51.87	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	122.305	122.978	160.959	201.974	243.932	286.454	329.277	372.245	415.247	458.203	501.055	543.789	586.378	628.817
BrC1C(CC)C1	7566	149.031	C5H9Br	1-bromo-2-ethylcyclopropane	15	6	InChI=1S/C5H9Br/c1-2-4-3-5(4)6/h4-5H,2-3H2,1H3	InChIKey=QMVYVPUWQIRCOJ-UHFFFAOYSA-N	122.71	Pred	-47.78	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	128.161	128.83	166.575	207.415	249.233	291.641	334.363	377.237	420.15	463.016	505.795	548.451	590.97	633.332
BrC=C(CC)C	7567	149.031	C5H9Br	1-bromo-2-methylbut-1-ene	15	6	InChI=1S/C5H9Br/c1-3-5(2)4-6/h4H,3H2,1-2H3	InChIKey=QWXOKLBTBADFAI-UHFFFAOYSA-N	126.29	Pred	-63.11	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	76.476	77.074	111.259	148.411	186.485	225.111	264.047	303.124	342.238	381.305	420.279	459.129	497.843	536.399
CC=C(CBr)C	7568	149.031	C5H9Br	1-bromo-2-methylbut-2-ene	15	6	InChI=1S/C5H9Br/c1-3-5(2)4-6/h3H,4H2,1-2H3	InChIKey=WZEXBDRUCFODAA-UHFFFAOYSA-N	126.29	Pred	-63.11	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	76.476	77.074	111.249	148.394	186.447	225.053	263.957	303.008	342.087	381.121	420.058	458.879	497.558	536.077
CC1CCC1Br	7569	149.031	C5H9Br	1-bromo-2-methylcyclobutane	15	6	InChI=1S/C5H9Br/c1-4-2-3-5(4)6/h4-5H,2-3H2,1H3	InChIKey=IXHHSYDNHZYFGE-UHFFFAOYSA-N	124.83	Pred	-48.92	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	97.385	98.075	136.847	178.795	221.767	265.344	309.251	353.323	397.438	441.509	485.492	529.359	573.081	616.655
CC(C=CBr)C	7570	149.031	C5H9Br	1-bromo-3-methylbut-1-ene	15	6	InChI=1S/C5H9Br/c1-5(2)3-4-6/h3-5H,1-2H3	InChIKey=OZAGLZYGLSIUTG-UHFFFAOYSA-N	118.64	Pred	-65.86	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	82.586	83.195	117.906	155.58	194.17	233.321	272.769	312.362	351.988	391.579	431.073	470.442	509.679	548.755
BrCC=C(C)C	7571	149.031	C5H9Br	1-bromo-3-methylbut-2-ene	15	6	InChI=1S/C5H9Br/c1-5(2)3-4-6/h3H,4H2,1-2H3	InChIKey=LOYZVRIHVZEDMW-UHFFFAOYSA-N	126.29	Pred	-63.11	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	76.476	77.078	111.256	148.396	186.45	225.052	263.957	303.006	342.083	381.115	420.049	458.868	497.544	536.061
CC1CC(Br)C1	7572	149.031	C5H9Br	1-bromo-3-methylcyclobutane	15	6	InChI=1S/C5H9Br/c1-4-2-5(6)3-4/h4-5H,2-3H2,1H3	InChIKey=DMOUTVAELOBPGU-UHFFFAOYSA-N	124.83	Pred	-48.92	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	97.604	98.287	136.925	178.733	221.562	264.998	308.765	352.695	396.661	440.587	484.427	528.142	571.72	615.145
CCCC=CBr	7573	149.031	C5H9Br	1-bromopent-1-ene	15	6	InChI=1S/C5H9Br/c1-2-3-4-5-6/h4-5H,2-3H2,1H3	InChIKey=WSXIDSNEEOYBFA-UHFFFAOYSA-N	132.53	Pred	-54.3	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	85.029	85.621	119.429	156.274	194.084	232.482	271.204	310.082	349.011	387.907	426.714	465.403	503.955	542.359
BrCC=CCC	7574	149.031	C5H9Br	1-bromopent-2-ene	15	6	InChI=1S/C5H9Br/c1-2-3-4-5-6/h3-4H,2,5H2,1H3	InChIKey=FTBPZRNURKMEFD-UHFFFAOYSA-N	132.53	Pred	-54.3	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	85.029	85.622	119.435	156.301	194.132	232.549	271.292	310.197	349.148	388.068	426.893	465.608	504.187	542.614
C=C(CC)CBr	7575	149.031	C5H9Br	2-(bromomethyl)but-1-ene	15	6	InChI=1S/C5H9Br/c1-3-5(2)4-6/h2-4H2,1H3	InChIKey=GGSSDTPXFJPNNS-UHFFFAOYSA-N	117.41	Pred	-64.04	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	84.099	84.694	118.708	155.732	193.685	232.199	271.025	309.991	348.996	387.956	426.823	465.568	504.174	542.624
CC1(CC1Br)C	7576	149.031	C5H9Br	2-bromo-1,1-dimethylcyclopropane	15	6	InChI=1S/C5H9Br/c1-5(2)3-4(5)6/h4H,3H2,1-2H3	InChIKey=JFZZKSOCMDLXPF-UHFFFAOYSA-N	110.37	Pred	-39.43	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	120.221	120.889	158.552	199.191	240.731	282.81	325.166	367.649	410.153	452.6	494.948	537.161	579.231	621.136
CC(C(Br)=C)C	7578	149.031	C5H9Br	2-bromo-3-methylbut-1-ene	15	6	InChI=1S/C5H9Br/c1-4(2)5(3)6/h4H,3H2,1-2H3	InChIKey=URVWKTROBMKSAQ-UHFFFAOYSA-N	103.16	Pred	-75.7	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	81.656	82.269	117.17	154.992	193.694	232.921	272.436	312.082	351.756	391.38	430.906	470.303	509.56	548.656
BrC(C)=C(C)C	7579	149.031	C5H9Br	2-bromo-3-methylbut-2-ene	15	6	InChI=1S/C5H9Br/c1-4(2)5(3)6/h1-3H3	InChIKey=DBELOSOZLGEZBM-UHFFFAOYSA-N	119.97	Pred	-71.93	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	67.926	68.533	103.07	140.496	178.79	217.614	256.719	295.951	335.212	374.418	413.524	452.499	491.335	530.015
CCCC(Br)=C	7580	149.031	C5H9Br	2-bromopent-1-ene	15	6	InChI=1S/C5H9Br/c1-3-4-5(2)6/h2-4H2,1H3	InChIKey=KLSCAHRYGAYKJC-UHFFFAOYSA-N	117.41	Pred	-64.04	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	84.099	84.695	118.692	155.677	193.592	232.064	270.844	309.772	348.737	387.659	426.486	465.196	503.766	542.185
BrC(C)=CCC	7581	149.031	C5H9Br	2-bromopent-2-ene	15	6	InChI=1S/C5H9Br/c1-3-4-5(2)6/h4H,3H2,1-2H3	InChIKey=RWKAFOQZRPDXDT-UHFFFAOYSA-N	126.29	Pred	-63.11	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	76.476	77.073	111.242	148.373	186.423	225.031	263.942	303.003	342.1	381.154	420.117	458.953	497.659	536.207
C=C(C(C)Br)C	7582	149.031	C5H9Br	3-bromo-2-methylbut-1-ene	15	6	InChI=1S/C5H9Br/c1-4(2)5(3)6/h5H,1H2,2-3H3	InChIKey=HUWROFPLFCTNEQ-UHFFFAOYSA-N	103.16	Pred	-75.7	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	81.656	82.271	117.184	155.026	193.762	233.028	272.583	312.268	351.982	391.646	431.212	470.649	509.944	549.085
BrC(C)(C=C)C	7583	149.031	C5H9Br	3-bromo-3-methylbut-1-ene	15	6	InChI=1S/C5H9Br/c1-4-5(2,3)6/h4H,1H2,2-3H3	InChIKey=YDQUAHYQNTZSBU-UHFFFAOYSA-N	100.21	Pred	-60.87	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	95.482	96.147	133.543	173.815	214.944	256.585	298.495	340.531	382.585	424.578	466.48	508.245	549.869	591.332
CCC(C=C)Br	7584	149.031	C5H9Br	3-bromopent-1-ene	15	6	InChI=1S/C5H9Br/c1-3-5(6)4-2/h3,5H,1,4H2,2H3	InChIKey=MAUHKVNIHVSMSP-UHFFFAOYSA-N	109.65	Pred	-66.82	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	90.206	90.81	125.355	162.901	201.385	240.437	279.804	319.314	358.87	398.379	437.799	477.105	516.266	555.278
CC=C(CC)Br	7585	149.031	C5H9Br	3-bromopent-2-ene	15	6	InChI=1S/C5H9Br/c1-3-5(6)4-2/h3H,4H2,1-2H3	InChIKey=OPGVCEGMOFKBOL-UHFFFAOYSA-N	126.29	Pred	-63.11	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	76.476	77.077	111.245	148.377	186.429	225.035	263.944	303.008	342.104	381.152	420.112	458.951	497.649	536.194
C=C(CCBr)C	7586	149.031	C5H9Br	4-bromo-2-methylbut-1-ene	15	6	InChI=1S/C5H9Br/c1-5(2)3-4-6/h1,3-4H2,2H3	InChIKey=IZMWJUPSQXIVDN-UHFFFAOYSA-N	117.41	Pred	-64.04	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	84.099	84.695	118.713	155.746	193.717	232.25	271.096	310.084	349.113	388.099	426.993	465.766	504.398	542.881
CC(C=C)CBr	7587	149.031	C5H9Br	4-bromo-3-methylbut-1-ene	15	6	InChI=1S/C5H9Br/c1-3-5(2)4-6/h3,5H,1,4H2,2H3	InChIKey=IIRUREIGPQBHMF-UHFFFAOYSA-N	109.65	Pred	-66.82	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	90.206	90.816	125.365	162.913	201.4	240.45	279.811	319.318	358.862	398.365	437.776	477.064	516.22	555.216
BrC(CC=C)C	7588	149.031	C5H9Br	4-bromopent-1-ene	15	6	InChI=1S/C5H9Br/c1-3-4-5(2)6/h3,5H,1,4H2,2H3	InChIKey=PDBJRGFNXXAAMO-UHFFFAOYSA-N	109.65	Pred	-66.82	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	90.206	90.81	125.356	162.905	201.39	240.439	279.801	319.308	358.854	398.354	437.773	477.059	516.213	555.216
CC=CC(C)Br	7589	149.031	C5H9Br	4-bromopent-2-ene	15	6	InChI=1S/C5H9Br/c1-3-4-5(2)6/h3-5H,1-2H3	InChIKey=LIPODSDLKCMVON-UHFFFAOYSA-N	118.64	Pred	-65.86	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	82.586	83.197	117.899	155.551	194.125	233.248	272.674	312.246	351.859	391.418	430.889	470.239	509.446	548.506
BrCCCC=C	7590	149.031	C5H9Br	5-bromopent-1-ene	15	6	InChI=1S/C5H9Br/c1-2-3-4-5-6/h2H,1,3-5H2	InChIKey=LPNANKDXVBMDKE-UHFFFAOYSA-N	125.5	Exp	-55.21	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	92.649	93.234	126.884	163.619	201.34	239.658	278.308	317.121	355.989	394.82	433.564	472.195	510.687	549.037
CC=CCCBr	7591	149.031	C5H9Br	5-bromopent-2-ene	15	6	InChI=1S/C5H9Br/c1-2-3-4-5-6/h2-3H,4-5H2,1H3	InChIKey=NXUCEINLRQGOSH-UHFFFAOYSA-N	132.53	Pred	-54.3	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	85.029	85.621	119.437	156.291	194.114	232.521	271.251	310.143	349.082	387.982	426.8	465.494	504.057	542.464
BrC1CCCC1	7592	149.031	C5H9Br	bromocyclopentane	15	6	InChI=1S/C5H9Br/c6-5-3-1-2-4-5/h5H,1-4H2	InChIKey=BRTFVKHPEHKBQF-UHFFFAOYSA-N	137.5	Exp	-46.01	Pred	N		5	9	0	0	1	0	0	0	0	0	0	0	0	0	0	110.513	111.192	149.479	191.095	233.839	277.263	321.065	365.068	409.137	453.188	497.158	541.022	584.762	628.353
C(Cl)(Cl)=C(Cl)(F)	7598	149.37	C2Cl3F	1,1,2-trichloro-2-fluoroethene	6	6	InChI=1S/C2Cl3F/c3-1(4)2(5)6	InChIKey=LFMIQNJMJJKICW-UHFFFAOYSA-N	80.47	Pred	-85.09	Pred	N		2	0	0	0	0	3	1	0	0	0	0	0	0	0	0	-171.441	-171.223	-160.375	-149.697	-139.154	-128.715	-118.365	-108.086	-97.864	-87.691	-77.573	-67.495	-57.45	-47.442
OC(Cl)(Cl)(CCl)	7599	149.395	C2H3Cl3O	1,1,2-trichloroethan-1-ol	9	6	InChI=1S/C2H3Cl3O/c3-1-2(4,5)6/h6H,1H2	InChIKey=HYCHPIPDVAXCCJ-UHFFFAOYSA-N	160.52	Pred	-13.9	Pred	N		2	3	0	0	0	3	0	0	0	0	1	0	0	0	0	-258.874	-258.3	-229.457	-200.338	-171.135	-141.943	-112.832	-83.829	-54.948	-26.203	2.405	30.871	59.204	87.406
OC(Cl)(C(Cl)Cl)	7600	149.395	C2H3Cl3O	1,2,2-trichloroethan-1-ol	9	6	InChI=1S/C2H3Cl3O/c3-1(4)2(5)6/h1-2,6H	InChIKey=NIBKDWIGIKUFKL-UHFFFAOYSA-N	177.6	Pred	-25.12	Pred	N		2	3	0	0	0	3	0	0	0	0	1	0	0	0	0	-236.151	-235.58	-206.872	-177.853	-148.721	-119.588	-90.521	-61.552	-32.705	-3.983	24.598	53.045	81.362	109.54
OCC(Cl)(Cl)Cl	7601	149.395	C2H3Cl3O	2,2,2-trichloroethan-1-ol	9	6	InChI=1S/C2H3Cl3O/c3-2(4,5)1-6/h6H,1H2	InChIKey=KPWDGTGXUYRARH-UHFFFAOYSA-N	152	Exp	19	Exp	N		2	3	0	0	0	3	0	0	0	0	1	0	0	0	0	-219.923	-219.345	-190.087	-160.563	-130.945	-101.339	-71.802	-42.368	-13.053	16.132	45.176	74.082	102.863	131.507
ClCOC(Cl)Cl	7602	149.395	C2H3Cl3O	dichloro(chloromethoxy)methane	9	6	InChI=1S/C2H3Cl3O/c3-1-6-2(4)5/h2H,1H2	InChIKey=MCXRKNYHEMVMIT-UHFFFAOYSA-N	151.11	Pred	-44.65	Pred	N		2	3	0	0	0	3	0	0	0	0	1	0	0	0	0	-178.047	-177.471	-148.432	-118.994	-89.391	-59.751	-30.148	-0.63	28.775	58.059	87.21	116.228	145.118	173.876
COC(Cl)(Cl)Cl	7603	149.395	C2H3Cl3O	trichloro(methoxy)methane	9	6	InChI=1S/C2H3Cl3O/c1-6-2(3,4)5/h1H3	InChIKey=RDCHUGMRDPFLDI-UHFFFAOYSA-N	91.42	Pred	-53.37	Pred	N		2	3	0	0	0	3	0	0	0	0	1	0	0	0	0	-192.453	-191.873	-162.629	-133.118	-103.509	-73.91	-44.373	-14.942	14.368	43.552	72.599	101.508	130.281	158.928
NNC(Cl)(Cl)Cl	7604	149.399	CH3Cl3N2	(trichloromethyl)hydrazine	9	6	InChI=1S/CH3Cl3N2/c2-1(3,4)6-5/h6H,5H2	InChIKey=YDJYMOXHELOFST-UHFFFAOYSA-N	149.07	Pred	14.67	Pred	N		1	3	0	0	0	3	0	0	0	2	0	0	0	0	0	76.763	77.505	115.021	152.935	190.99	229.051	267.032	304.887	342.579	380.11	417.454	454.627	491.626	528.452
BrC1N(O)C=C1	7615	149.975	C3H4BrNO	2-bromoazet-1(2H)-ol	10	6	InChI=1S/C3H4BrNO/c4-3-1-2-5(3)6/h1-3,6H	InChIKey=ZQDNBUAIMYJRQY-UHFFFAOYSA-N	264.98	Pred	54.71	Pred	N		3	4	0	0	1	0	0	0	0	1	1	0	0	0	0	249.519	249.962	275.641	303.451	331.603	359.915	388.278	416.623	444.915	473.122	501.231	529.236	557.131	584.913
BrC1NOC=C1	7616	149.975	C3H4BrNO	3-bromo-2,3-dihydroisoxazole	10	6	InChI=1S/C3H4BrNO/c4-3-1-2-6-5-3/h1-3,5H	InChIKey=IXVOXKMDGSJFIB-UHFFFAOYSA-N	177.51	Pred	21.73	Pred	N		3	4	0	0	1	0	0	0	0	1	1	0	0	0	0	137.53	137.98	164.248	192.854	221.936	251.269	280.71	310.183	339.626	369.012	398.318	427.535	456.645	485.652
BrC1=CCON1	7617	149.975	C3H4BrNO	3-bromo-2,5-dihydroisoxazole	10	6	InChI=1S/C3H4BrNO/c4-3-1-2-6-5-3/h1,5H,2H2	InChIKey=JKYKNHNBZWMOAQ-UHFFFAOYSA-N	181.75	Pred	18.39	Pred	N		3	4	0	0	1	0	0	0	0	1	1	0	0	0	0	151.561	152.009	178.199	206.696	235.65	264.849	294.151	323.488	352.796	382.042	411.205	440.273	469.244	498.116
BrC1=CN(O)C1	7618	149.975	C3H4BrNO	3-bromoazet-1(2H)-ol	10	6	InChI=1S/C3H4BrNO/c4-3-1-5(6)2-3/h1,6H,2H2	InChIKey=IFYRKFJUQODVMD-UHFFFAOYSA-N	268.37	Pred	57.07	Pred	N		3	4	0	0	1	0	0	0	0	1	1	0	0	0	0	250.465	250.9	276.248	303.724	331.542	359.53	387.568	415.599	443.578	471.477	499.281	526.974	554.565	582.046
BrC1CNC1=O	7619	149.975	C3H4BrNO	3-bromoazetidin-2-one	10	6	InChI=1S/C3H4BrNO/c4-2-1-5-3(2)6/h2H,1H2,(H,5,6)	InChIKey=QFZNKRMZFNZQPL-UHFFFAOYSA-N	268.66	Pred	72.51	Pred	N		3	4	0	0	1	0	0	0	0	1	1	0	0	0	0	24.277	24.721	50.534	78.569	107.005	135.648	164.373	193.11	221.811	250.444	278.984	307.434	335.778	364.021
BrC1=CONC1	7620	149.975	C3H4BrNO	4-bromo-2,3-dihydroisoxazole	10	6	InChI=1S/C3H4BrNO/c4-3-1-5-6-2-3/h2,5H,1H2	InChIKey=BPYHVRGZNSFEQQ-UHFFFAOYSA-N	181.75	Pred	18.39	Pred	N		3	4	0	0	1	0	0	0	0	1	1	0	0	0	0	155.538	155.988	182.348	211.053	240.242	269.702	299.283	328.905	358.503	388.052	417.518	446.899	476.178	505.365
BrC1=CNOC1	7621	149.975	C3H4BrNO	4-bromo-2,5-dihydroisoxazole	10	6	InChI=1S/C3H4BrNO/c4-3-1-5-6-2-3/h1,5H,2H2	InChIKey=WBFGZVVMYWYAAY-UHFFFAOYSA-N	181.75	Pred	18.39	Pred	N		3	4	0	0	1	0	0	0	0	1	1	0	0	0	0	156.042	156.485	182.626	211.082	239.997	269.16	298.441	327.74	357.022	386.24	415.37	444.41	473.359	502.197
BrC1=CCN1O	7622	149.975	C3H4BrNO	4-bromoazet-1(2H)-ol	10	6	InChI=1S/C3H4BrNO/c4-3-1-2-5(3)6/h1,6H,2H2	InChIKey=VUKDKPFUKGZXHG-UHFFFAOYSA-N	268.37	Pred	57.07	Pred	N		3	4	0	0	1	0	0	0	0	1	1	0	0	0	0	248.612	249.047	274.551	302.182	330.159	358.297	386.494	414.678	442.815	470.874	498.829	526.678	554.424	582.063
O=C1CC(Br)N1	7623	149.975	C3H4BrNO	4-bromoazetidin-2-one	10	6	InChI=1S/C3H4BrNO/c4-2-1-3(6)5-2/h2H,1H2,(H,5,6)	InChIKey=VLLMCMUMDBZAJA-UHFFFAOYSA-N	268.66	Pred	72.51	Pred	N		3	4	0	0	1	0	0	0	0	1	1	0	0	0	0	-3.316	-2.869	23.081	51.241	79.791	108.539	137.367	166.201	194.992	223.713	252.346	280.877	309.306	337.63
BrC1=CCNO1	7624	149.975	C3H4BrNO	5-bromo-2,3-dihydroisoxazole	10	6	InChI=1S/C3H4BrNO/c4-3-1-2-5-6-3/h1,5H,2H2	InChIKey=DQSKJCSKPQZDCG-UHFFFAOYSA-N	181.75	Pred	18.39	Pred	N		3	4	0	0	1	0	0	0	0	1	1	0	0	0	0	159.299	159.751	186.043	214.664	243.764	273.124	302.607	332.12	361.617	391.055	420.419	449.689	478.867	507.942
BrC1C=CNO1	7625	149.975	C3H4BrNO	5-bromo-2,5-dihydroisoxazole	10	6	InChI=1S/C3H4BrNO/c4-3-1-2-5-6-3/h1-3,5H	InChIKey=DTIWOGRAUWGLOE-UHFFFAOYSA-N	177.51	Pred	21.73	Pred	N		3	4	0	0	1	0	0	0	0	1	1	0	0	0	0	138.805	139.259	165.736	194.534	223.794	253.287	282.892	312.514	342.111	371.642	401.092	430.441	459.701	488.844
BrC(C#C)NO	7626	149.975	C3H4BrNO	N-(1-bromoprop-2-yn-1-yl)hydroxylamine	10	6	InChI=1S/C3H4BrNO/c1-2-3(4)5-6/h1,3,5-6H	InChIKey=UBXPOQVADHOUHF-UHFFFAOYSA-N	212.33	Pred	25.43	Pred	N		3	4	0	0	1	0	0	0	0	1	1	0	0	0	0	252.563	252.97	276.81	302.666	328.811	355.096	381.438	407.768	434.06	460.272	486.403	512.433	538.37	564.195
NOC(C#C)Br	7631	149.975	C3H4BrNO	O-(1-bromoprop-2-yn-1-yl)hydroxylamine	10	6	InChI=1S/C3H4BrNO/c1-2-3(4)6-5/h1,3H,5H2	InChIKey=VCGRQWNMFRCNIW-UHFFFAOYSA-N	157.7	Pred	13.04	Pred	N		3	4	0	0	1	0	0	0	0	1	1	0	0	0	0	261.665	262.068	285.809	311.564	337.608	363.805	390.055	416.303	442.506	468.64	494.686	520.633	546.49	572.237
NOCC#CBr	7632	149.975	C3H4BrNO	O-(3-bromoprop-2-yn-1-yl)hydroxylamine	10	6	InChI=1S/C3H4BrNO/c4-2-1-3-6-5/h3,5H2	InChIKey=CQCZFKIYYVVLLM-UHFFFAOYSA-N	178.49	Pred	23.37	Pred	N		3	4	0	0	1	0	0	0	0	1	1	0	0	0	0	294.448	294.848	318.454	344.096	370.066	396.212	422.441	448.68	474.891	501.037	527.108	553.09	578.975	604.762
NCC1(CC1)Br	7635	150.019	C4H8BrN	(1-bromocyclopropyl)methanamine	14	6	InChI=1S/C4H8BrN/c5-4(3-6)1-2-4/h1-3,6H2	InChIKey=GVHUQXUEDCFNFO-UHFFFAOYSA-N	154.54	Pred	11.58	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	179.073	179.81	220.705	264.498	309.123	354.218	399.54	444.949	490.343	535.657	580.839	625.881	670.759	715.466
NCC1CC1Br	7636	150.019	C4H8BrN	(2-bromocyclopropyl)methanamine	14	6	InChI=1S/C4H8BrN/c5-4-1-3(4)2-6/h3-4H,1-2,6H2	InChIKey=WAARGNVEECHAMC-UHFFFAOYSA-N	159.72	Pred	-0.98	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	194.342	195.058	235.021	277.919	321.671	365.909	410.388	454.96	499.528	544.022	588.392	632.618	676.683	720.578
NC1(CC1)CBr	7637	150.019	C4H8BrN	1-(bromomethyl)cyclopropan-1-amine	14	6	InChI=1S/C4H8BrN/c5-3-4(6)1-2-4/h1-3,6H2	InChIKey=FVYDGKPHYFGPRO-UHFFFAOYSA-N	154.54	Pred	11.58	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	176.402	177.146	218.587	262.902	308.025	353.594	399.384	445.248	491.09	536.843	582.469	627.942	673.254	718.39
NC(CC=C)Br	7638	150.019	C4H8BrN	1-bromobut-3-en-1-amine	14	6	InChI=1S/C4H8BrN/c1-2-3-4(5)6/h2,4H,1,3,6H2	InChIKey=LNNIUQMKXODNKT-UHFFFAOYSA-N	147.5	Pred	-19.78	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	123.45	124.154	163.609	205.871	248.923	292.426	336.159	379.969	423.774	467.495	511.099	554.555	597.851	640.979
NC(C=C)CBr	7639	150.019	C4H8BrN	1-bromobut-3-en-2-amine	14	6	InChI=1S/C4H8BrN/c1-2-4(6)3-5/h2,4H,1,3,6H2	InChIKey=VSJCLVGHORWYLV-UHFFFAOYSA-N	147.5	Pred	-19.78	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	154.502	155.206	194.6	236.824	279.858	323.353	367.082	410.895	454.703	498.425	542.032	585.496	628.801	671.938
NC1(CCC1)Br	7640	150.019	C4H8BrN	1-bromocyclobutan-1-amine	14	6	InChI=1S/C4H8BrN/c5-4(6)2-1-3-4/h1-3,6H2	InChIKey=WKYFIEHDGWQRRB-UHFFFAOYSA-N	156.55	Pred	10.4	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	124.326	125.076	166.78	211.373	256.786	302.644	348.73	394.884	441.024	487.073	532.996	578.765	624.375	669.808
CNC1(CC1)Br	7641	150.019	C4H8BrN	1-bromo-N-methylcyclopropan-1-amine	14	6	InChI=1S/C4H8BrN/c1-6-4(5)2-3-4/h6H,2-3H2,1H3	InChIKey=HAELGCQUOVJEIZ-UHFFFAOYSA-N	137.16	Pred	-8.8	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	180.437	181.178	222.318	266.337	311.175	356.467	401.98	447.57	493.14	538.622	583.98	629.179	674.215	719.082
CNC(C=C)Br	7642	150.019	C4H8BrN	1-bromo-N-methylprop-2-en-1-amine	14	6	InChI=1S/C4H8BrN/c1-3-4(5)6-2/h3-4,6H,1H2,2H3	InChIKey=MJYIDCJUXHYROV-UHFFFAOYSA-N	129.89	Pred	-40.22	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	145.559	146.278	186.311	229.169	272.836	316.969	361.332	405.783	450.223	494.586	538.822	582.917	626.848	670.609
BrC(C)C1CN1	7643	150.019	C4H8BrN	2-(1-bromoethyl)aziridine	14	6	InChI=1S/C4H8BrN/c1-3(5)4-2-6-4/h3-4,6H,2H2,1H3	InChIKey=PUSCFAVKYAGELE-UHFFFAOYSA-N	152.04	Pred	2.28	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	197.554	198.257	237.644	279.994	323.212	366.92	410.868	454.912	498.942	542.894	586.717	630.396	673.911	717.253
BrCCC1CN1	7644	150.019	C4H8BrN	2-(2-bromoethyl)aziridine	14	6	InChI=1S/C4H8BrN/c5-2-1-4-3-6-4/h4,6H,1-3H2	InChIKey=JODWDFRECSUIHJ-UHFFFAOYSA-N	165.13	Pred	13.6	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	206.643	207.366	247.833	291.338	335.762	380.707	425.911	471.228	516.534	561.771	606.892	651.863	696.682	741.331
CC1(CBr)CN1	7645	150.019	C4H8BrN	2-(bromomethyl)-2-methylaziridine	14	6	InChI=1S/C4H8BrN/c1-4(2-5)3-6-4/h6H,2-3H2,1H3	InChIKey=YQBFPKGFINMYNI-UHFFFAOYSA-N	153.69	Pred	22.22	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	196.672	197.394	237.824	281.174	325.363	370.02	414.902	459.86	504.8	549.655	594.372	638.944	683.35	727.577
CC1C(CBr)N1	7646	150.019	C4H8BrN	2-(bromomethyl)-3-methylaziridine	14	6	InChI=1S/C4H8BrN/c1-3-4(2-5)6-3/h3-4,6H,2H2,1H3	InChIKey=CVADONCZVXTSOM-UHFFFAOYSA-N	158.88	Pred	9.66	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	193.44	194.134	233.196	275.225	318.132	361.53	405.181	448.916	492.643	536.292	579.815	623.193	666.407	709.454
BrCC1NCC1	7647	150.019	C4H8BrN	2-(bromomethyl)azetidine	14	6	InChI=1S/C4H8BrN/c5-3-4-1-2-6-4/h4,6H,1-3H2	InChIKey=VWDJEJGQVMRPSB-UHFFFAOYSA-N	167.09	Pred	12.42	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	172.196	172.943	214.828	259.831	305.792	352.3	399.083	445.981	492.885	539.716	586.435	633.014	679.437	725.686
NC1(CC1Br)C	7648	150.019	C4H8BrN	2-bromo-1-methylcyclopropan-1-amine	14	6	InChI=1S/C4H8BrN/c1-4(6)2-3(4)5/h3H,2,6H2,1H3	InChIKey=VUWAYCQBTSJTLE-UHFFFAOYSA-N	148.16	Pred	7.6	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	179.192	179.926	220.762	264.395	308.789	353.603	398.617	443.698	488.744	533.693	578.512	623.18	667.675	712
CC1C(Br)(C)N1	7649	150.019	C4H8BrN	2-bromo-2,3-dimethylaziridine	14	6	InChI=1S/C4H8BrN/c1-3-4(2,5)6-3/h3,6H,1-2H3	InChIKey=LSHSMXKDLXVUSP-UHFFFAOYSA-N	147.3	Pred	18.23	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	187.331	188.058	228.466	271.715	315.757	360.236	404.928	449.691	494.422	539.062	583.571	627.922	672.101	716.101
BrC1(CC)CN1	7650	150.019	C4H8BrN	2-bromo-2-ethylaziridine	14	6	InChI=1S/C4H8BrN/c1-2-4(5)3-6-4/h6H,2-3H2,1H3	InChIKey=NEMVPRJFAZELSJ-UHFFFAOYSA-N	153.69	Pred	22.22	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	197.484	198.207	238.554	281.817	325.918	370.488	415.29	460.17	505.036	549.813	594.459	638.957	683.29	727.447
BrC1(C)NCC1	7651	150.019	C4H8BrN	2-bromo-2-methylazetidine	14	6	InChI=1S/C4H8BrN/c1-4(5)2-3-6-4/h6H,2-3H2,1H3	InChIKey=UQRHAZXCIBQLJW-UHFFFAOYSA-N	155.7	Pred	21.04	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	145.813	146.569	188.491	233.374	279.114	325.33	371.775	418.306	464.816	511.239	557.536	603.68	649.659	695.465
BrC1C(CC)N1	7652	150.019	C4H8BrN	2-bromo-3-ethylaziridine	14	6	InChI=1S/C4H8BrN/c1-2-3-4(5)6-3/h3-4,6H,2H2,1H3	InChIKey=XETFVLBMPCJHDY-UHFFFAOYSA-N	158.88	Pred	9.66	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	199.008	199.733	240.424	284.076	328.597	373.612	418.874	464.221	509.56	554.825	599.953	644.941	689.771	734.423
BrC1NCC1C	7653	150.019	C4H8BrN	2-bromo-3-methylazetidine	14	6	InChI=1S/C4H8BrN/c1-3-2-6-4(3)5/h3-4,6H,2H2,1H3	InChIKey=CTVMYJIPOBPACF-UHFFFAOYSA-N	160.86	Pred	8.48	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	153.448	154.196	195.914	240.651	286.283	332.429	378.821	425.311	471.795	518.196	564.477	610.612	656.581	702.386
BrC1CC(C)N1	7654	150.019	C4H8BrN	2-bromo-4-methylazetidine	14	6	InChI=1S/C4H8BrN/c1-3-2-4(5)6-3/h3-4,6H,2H2,1H3	InChIKey=KZYYZMIGOPIORZ-UHFFFAOYSA-N	160.86	Pred	8.48	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	151.1	151.845	193.453	238.063	283.554	329.542	375.777	422.1	468.411	514.641	560.745	606.697	652.489	698.107
NCC(C=C)Br	7655	150.019	C4H8BrN	2-bromobut-3-en-1-amine	14	6	InChI=1S/C4H8BrN/c1-2-4(5)3-6/h2,4H,1,3,6H2	InChIKey=HUDIJJPDASGJAA-UHFFFAOYSA-N	147.5	Pred	-19.78	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	152.903	153.606	192.923	235.082	278.061	321.502	365.185	408.966	452.734	496.435	540.011	583.446	626.725	669.837
NC(C)(C=C)Br	7656	150.019	C4H8BrN	2-bromobut-3-en-2-amine	14	6	InChI=1S/C4H8BrN/c1-3-4(2,5)6/h3H,1,6H2,2H3	InChIKey=WOOYZSQWNXVPMP-UHFFFAOYSA-N	138.64	Pred	-13.66	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	117.814	118.538	158.72	201.576	245.139	289.098	333.245	377.444	421.62	465.699	509.641	553.431	597.065	640.511
NC(C1)(C(Br)C1)	7657	150.019	C4H8BrN	2-bromocyclobutan-1-amine	14	6	InChI=1S/C4H8BrN/c5-3-1-2-4(3)6/h3-4H,1-2,6H2	InChIKey=PQNMYPLGWDLXPB-UHFFFAOYSA-N	161.7	Pred	-2.16	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	156.042	156.793	198.775	243.756	289.623	335.986	382.603	429.314	476.021	522.649	569.158	615.521	661.728	707.765
CNC1CC1Br	7658	150.019	C4H8BrN	2-bromo-N-methylcyclopropan-1-amine	14	6	InChI=1S/C4H8BrN/c1-6-4-2-3(4)5/h3-4,6H,2H2,1H3	InChIKey=PQMZRTAUGGAVOQ-UHFFFAOYSA-N	142.5	Pred	-21.31	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	205.952	206.668	246.6	289.472	333.196	377.41	421.856	466.395	510.921	555.367	599.684	643.855	687.864	731.704
CNCC(Br)=C	7659	150.019	C4H8BrN	2-bromo-N-methylprop-2-en-1-amine	14	6	InChI=1S/C4H8BrN/c1-4(5)3-6-2/h6H,1,3H2,2H3	InChIKey=LQXDRLIBEBGREQ-UHFFFAOYSA-N	137.38	Pred	-37.51	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	174.123	174.827	214.172	256.377	299.399	342.898	386.635	430.463	474.286	518.029	561.65	605.13	648.447	691.595
C(C1)NC(Br)(C1)	7660	150.019	C4H8BrN	2-bromopyrrolidine	14	6	InChI=1S/C4H8BrN/c5-4-2-1-3-6-4/h4,6H,1-3H2	InChIKey=OQOHAYDTAXDXLE-UHFFFAOYSA-N	169.05	Pred	11.23	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	91.202	91.955	134.071	179.346	225.61	272.436	319.558	366.806	414.07	461.273	508.369	555.322	602.119	648.761
BrCC1CNC1	7661	150.019	C4H8BrN	3-(bromomethyl)azetidine	14	6	InChI=1S/C4H8BrN/c5-1-4-2-6-3-4/h4,6H,1-3H2	InChIKey=POMYMSFZHJXPTM-UHFFFAOYSA-N	167.09	Pred	12.42	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	174.829	175.578	217.328	262.212	308.057	354.45	401.126	447.922	494.722	541.452	588.066	634.546	680.866	727.019
BrC1C(C)(C)N1	7662	150.019	C4H8BrN	3-bromo-2,2-dimethylaziridine	14	6	InChI=1S/C4H8BrN/c1-4(2)3(5)6-4/h3,6H,1-2H3	InChIKey=YQGKSRAARUWHIY-UHFFFAOYSA-N	147.3	Pred	18.23	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	189.496	190.225	230.902	274.417	318.721	363.456	408.401	453.409	498.387	543.273	588.02	632.612	677.026	721.274
CC1NCC1Br	7663	150.019	C4H8BrN	3-bromo-2-methylazetidine	14	6	InChI=1S/C4H8BrN/c1-3-4(5)2-6-3/h3-4,6H,2H2,1H3	InChIKey=OGWKUBWJEBQOEO-UHFFFAOYSA-N	160.86	Pred	8.48	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	167.693	168.436	209.933	254.466	299.906	345.868	392.08	438.395	484.705	530.942	577.051	623.013	668.818	714.458
BrC1(C)CNC1	7664	150.019	C4H8BrN	3-bromo-3-methylazetidine	14	6	InChI=1S/C4H8BrN/c1-4(5)2-6-3-4/h6H,2-3H2,1H3	InChIKey=IDRVLCVIWDHLDQ-UHFFFAOYSA-N	155.7	Pred	21.04	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	167.004	167.758	209.645	254.526	300.293	346.556	393.067	439.675	486.263	532.776	579.165	625.402	671.475	717.38
NCCC(Br)=C	7665	150.019	C4H8BrN	3-bromobut-3-en-1-amine	14	6	InChI=1S/C4H8BrN/c1-4(5)2-3-6/h1-3,6H2	InChIKey=VYIAHFOPHXLZRE-UHFFFAOYSA-N	154.76	Pred	-17.14	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	149.244	149.934	188.687	230.261	272.644	315.489	358.564	401.732	444.889	487.975	530.933	573.754	616.414	658.909
NC(C(Br)=C)C	7666	150.019	C4H8BrN	3-bromobut-3-en-2-amine	14	6	InChI=1S/C4H8BrN/c1-3(5)4(2)6/h4H,1,6H2,2H3	InChIKey=XITUMHPYXJKFSD-UHFFFAOYSA-N	141.41	Pred	-28.54	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	142.351	143.068	182.949	225.592	268.988	312.813	356.849	400.949	445.038	489.035	532.907	576.631	620.19	663.572
NC(C1)(CC1Br)	7667	150.019	C4H8BrN	3-bromocyclobutan-1-amine	14	6	InChI=1S/C4H8BrN/c5-3-1-4(6)2-3/h3-4H,1-2,6H2	InChIKey=KWUZBHHZXACQBA-UHFFFAOYSA-N	161.7	Pred	-2.16	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	149.664	150.416	192.34	237.282	283.118	329.463	376.062	422.76	469.456	516.082	562.582	608.938	655.143	701.17
CNCC=CBr	7668	150.019	C4H8BrN	3-bromo-N-methylprop-2-en-1-amine	14	6	InChI=1S/C4H8BrN/c1-6-4-2-3-5/h2-3,6H,4H2,1H3	InChIKey=JAROLBXYIJDQPB-UHFFFAOYSA-N	151.99	Pred	-27.93	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	169.356	170.025	207.727	248.329	289.79	331.75	373.963	416.28	458.595	500.842	542.972	584.958	626.79	668.45
C(C1)NC(C1Br)	7669	150.019	C4H8BrN	3-bromopyrrolidine	14	6	InChI=1S/C4H8BrN/c5-4-1-2-6-3-4/h4,6H,1-3H2	InChIKey=UKYCQJXBNJJMDX-UHFFFAOYSA-N	169.05	Pred	11.23	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	111.76	112.515	154.579	199.837	246.107	292.965	340.131	387.43	434.753	482.014	529.171	576.193	623.063	669.769
NC(CC=CBr)	7670	150.019	C4H8BrN	4-bromobut-3-en-1-amine	14	6	InChI=1S/C4H8BrN/c5-3-1-2-4-6/h1,3H,2,4,6H2	InChIKey=LCTZEIZULBLKJN-UHFFFAOYSA-N	168.9	Pred	-7.69	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	151.049	151.728	189.754	230.659	272.409	314.646	357.139	399.732	442.324	484.85	527.255	569.525	611.645	653.597
NC(C=CBr)C	7671	150.019	C4H8BrN	4-bromobut-3-en-2-amine	14	6	InChI=1S/C4H8BrN/c1-4(6)2-3-5/h2-4H,6H2,1H3	InChIKey=RTDVCEBOPGWXMH-UHFFFAOYSA-N	155.92	Pred	-18.98	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	146.403	147.105	186.389	228.469	271.33	314.642	358.181	401.802	445.411	488.942	532.347	575.608	618.712	661.639
NC(C1CC1)Br	7672	150.019	C4H8BrN	bromo(cyclopropyl)methanamine	14	6	InChI=1S/C4H8BrN/c5-4(6)3-1-2-3/h3-4H,1-2,6H2	InChIKey=BUAPOJQVLAUIDR-UHFFFAOYSA-N	152.9	Pred	-8.35	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	147.426	148.147	188.389	231.53	275.499	319.932	364.598	409.348	454.084	498.741	543.268	587.652	631.884	675.936
BrCNC1CC1	7673	150.019	C4H8BrN	N-(bromomethyl)cyclopropanamine	14	6	InChI=1S/C4H8BrN/c5-3-6-4-1-2-4/h4,6H,1-3H2	InChIKey=NFJAQILXEXXJQY-UHFFFAOYSA-N	148.95	Pred	-17.3	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	181.216	181.927	221.689	264.395	307.949	351.985	396.255	440.612	484.963	529.229	573.368	617.356	661.194	704.854
BrCNCC=C	7674	150.019	C4H8BrN	N-(bromomethyl)prop-2-en-1-amine	14	6	InChI=1S/C4H8BrN/c1-2-3-6-4-5/h2,6H,1,3-4H2	InChIKey=MIUKIPVMFXLBMV-UHFFFAOYSA-N	143.51	Pred	-28.74	Pred	N		4	8	0	0	1	0	0	0	0	1	0	0	0	0	0	160.928	161.617	200.195	241.623	283.872	326.591	369.548	412.595	455.632	498.591	541.434	584.122	626.663	669.028
NOC(Cl)(Cl)Cl	7677	150.383	CH2Cl3NO	O-(trichloromethyl)hydroxylamine	8	6	InChI=1S/CH2Cl3NO/c2-1(3,4)6-5/h5H2	InChIKey=QZRRLMWTPXNZRN-UHFFFAOYSA-N	130.4	Pred	-5.99	Pred	N		1	2	0	0	0	3	0	0	0	1	1	0	0	0	0	-44.437	-43.795	-11.538	20.866	53.256	85.556	117.73	149.746	181.601	213.3	244.832	276.212	307.442	338.525
O=PC#CBr	7684	150.899	C2BrOP	(bromoethynyl)(oxo)phosphane	5	5	InChI=1S/C2BrOP/c3-1-2-5-4	InChIKey=NEAZSPGJUYOCTC-UHFFFAOYSA-N	174.92	Pred	29.94	Pred	N		2	0	0	0	1	0	0	0	0	0	1	1	0	0	0	-12.456	-12.648	-19.177	-24.543	-30.257	-36.307	-42.68	-49.366	-56.344	-63.605	-70.06	-72.637	-75.239	-78.271
BrC(P)C#C	7685	150.943	C3H4BrP	(1-bromoprop-2-yn-1-yl)phosphane	9	5	InChI=1S/C3H4BrP/c1-2-3(4)5/h1,3H,5H2	InChIKey=CGHXUHUMIJXYNL-UHFFFAOYSA-N	131.92	Pred	-31.54	Pred	N		3	4	0	0	1	0	0	0	0	0	0	1	0	0	0	241.357	241.48	251.305	263.284	275.657	288.281	301.065	313.938	326.865	339.807	353.819	371.955	390.301	408.412
PCC#CBr	7686	150.943	C3H4BrP	(3-bromoprop-2-yn-1-yl)phosphane	9	5	InChI=1S/C3H4BrP/c4-2-1-3-5/h3,5H2	InChIKey=IALHMZCNCWBNKT-UHFFFAOYSA-N	153.74	Pred	11.89	Pred	N		3	4	0	0	1	0	0	0	0	0	0	1	0	0	0	252.382	252.49	261.591	272.874	284.581	296.565	308.723	320.983	333.304	345.651	359.08	376.631	394.39	411.928
CPC#CBr	7687	150.943	C3H4BrP	(bromoethynyl)(methyl)phosphane	9	5	InChI=1S/C3H4BrP/c1-5-3-2-4/h5H,1H3	InChIKey=YGZQSFILOVBLKS-UHFFFAOYSA-N	134.58	Pred	-1.89	Pred	N		3	4	0	0	1	0	0	0	0	0	0	1	0	0	0	226.222	226.33	235.362	246.49	257.998	269.752	281.664	293.668	305.733	317.814	330.976	348.264	365.753	383.016
BrCPC#C	7688	150.943	C3H4BrP	(bromomethyl)(ethynyl)phosphane	9	5	InChI=1S/C3H4BrP/c1-2-5-3-4/h1,5H,3H2	InChIKey=WJRQOKXFDPALHU-UHFFFAOYSA-N	126.05	Pred	-33.94	Pred	N		3	4	0	0	1	0	0	0	0	0	0	1	0	0	0	228.904	229.02	238.523	250.164	262.195	274.477	286.91	299.437	312.018	324.62	338.295	356.096	374.101	391.88
BrC1C=CP1	7689	150.943	C3H4BrP	2-bromo-1,2-dihydrophosphete	9	5	InChI=1S/C3H4BrP/c4-3-1-2-5-3/h1-3,5H	InChIKey=UJRSCJWUJXSWHY-UHFFFAOYSA-N	124.91	Pred	-48.41	Pred	N		3	4	0	0	1	0	0	0	0	0	0	1	0	0	0	217.547	217.71	229.698	244.032	258.875	274.033	289.382	304.846	320.371	335.927	352.568	373.328	394.296	415.044
BrC1=CPC1	7690	150.943	C3H4BrP	3-bromo-1,2-dihydrophosphete	9	5	InChI=1S/C3H4BrP/c4-3-1-5-2-3/h1,5H,2H2	InChIKey=ZVHZGYMJPIGMLF-UHFFFAOYSA-N	129.59	Pred	-38.66	Pred	N		3	4	0	0	1	0	0	0	0	0	0	1	0	0	0	206.56	206.717	218.555	232.719	247.371	262.331	277.475	292.732	308.049	323.395	339.819	360.367	381.118	401.639
BrC1=CCP1	7691	150.943	C3H4BrP	4-bromo-1,2-dihydrophosphete	9	5	InChI=1S/C3H4BrP/c4-3-1-2-5-3/h1,5H,2H2	InChIKey=NPRSVWNAMQRVPL-UHFFFAOYSA-N	129.59	Pred	-38.66	Pred	N		3	4	0	0	1	0	0	0	0	0	0	1	0	0	0	205.498	205.657	217.578	231.836	246.592	261.662	276.921	292.296	307.737	323.209	339.757	360.433	381.313	401.966
OC(=O)C(Br)=C	7692	150.959	C3H3BrO2	2-bromoacrylic acid	9	6	InChI=1S/C3H3BrO2/c1-2(4)3(5)6/h1H2,(H,5,6)	InChIKey=HMENQNSSJFLQOP-UHFFFAOYSA-N	205.68	Pred	22.65	Pred	N		3	3	0	0	1	0	0	0	0	0	2	0	0	0	0	-228.788	-228.482	-209.805	-189.326	-168.672	-147.942	-127.194	-106.46	-85.779	-65.15	-44.595	-24.118	-3.712	16.606
OC(=O)C=C(Br)	7693	150.959	C3H3BrO2	3-bromoacrylic acid	9	6	InChI=1S/C3H3BrO2/c4-2-1-3(5)6/h1-2H,(H,5,6)	InChIKey=POAWTYXNXPEWCO-UHFFFAOYSA-N	218.37	Pred	31.14	Pred	Y	(Kladi et al. 2004)	3	3	0	0	1	0	0	0	0	0	2	0	0	0	0	-238.4	-238.093	-219.26	-198.58	-177.701	-156.723	-135.706	-114.698	-93.726	-72.805	-51.947	-31.169	-10.457	10.171
C(Br)(F)=C(C1)(C1)	7694	150.978	C4H4BrF	(bromofluoromethylene)cyclopropane	10	6	InChI=1S/C4H4BrF/c5-4(6)3-1-2-3/h1-2H2	InChIKey=VMXJGPHYHMOXSS-UHFFFAOYSA-N	111.93	Pred	-53.83	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	33.558	33.811	50.108	68.522	87.335	106.39	125.589	144.865	164.171	183.469	202.746	221.979	241.169	260.311
BrC(F)C1=CC1	7695	150.978	C4H4BrF	1-(bromofluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4BrF/c5-4(6)3-1-2-3/h1,4H,2H2	InChIKey=VNYQSPBTPFAWSA-UHFFFAOYSA-N	101.99	Pred	-55.79	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	112.885	113.129	128.795	146.585	164.761	183.176	201.727	220.345	238.987	257.62	276.223	294.785	313.294	331.751
FC(C1)=C1CBr	7696	150.978	C4H4BrF	1-(bromomethyl)-2-fluorocycloprop-1-ene	10	6	InChI=1S/C4H4BrF/c5-2-3-1-4(3)6/h1-2H2	InChIKey=VYKUURJGNVCYKZ-UHFFFAOYSA-N	114.25	Pred	-38.45	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	127.466	127.699	142.79	160.004	177.616	195.472	213.477	231.556	249.667	267.773	285.855	303.902	321.901	339.847
BrCC1=CC1F	7697	150.978	C4H4BrF	1-(bromomethyl)-3-fluorocycloprop-1-ene	10	6	InChI=1S/C4H4BrF/c5-2-3-1-4(3)6/h1,4H,2H2	InChIKey=QHVPOWPXKHXQPY-UHFFFAOYSA-N	109.44	Pred	-48.24	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	100.54	100.777	116.17	133.705	151.645	169.824	188.148	206.54	224.958	243.369	261.747	280.089	298.378	316.617
C(Br)=C(C1)(C1F)	7698	150.978	C4H4BrF	1-(bromomethylene)-2-fluorocyclopropane	10	6	InChI=1S/C4H4BrF/c5-2-3-1-4(3)6/h2,4H,1H2	InChIKey=XTUCLJWMTNGZLX-UHFFFAOYSA-N	111.53	Pred	-49.09	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	45.746	45.997	62.266	80.681	99.503	118.574	137.787	157.078	176.393	195.704	214.988	234.228	253.422	272.562
C=C(C1)(C1(Br)F)	7699	150.978	C4H4BrF	1-bromo-1-fluoro-2-methylenecyclopropane	10	6	InChI=1S/C4H4BrF/c1-3-2-4(3,5)6/h1-2H2	InChIKey=IILUAHPPSSMCFL-UHFFFAOYSA-N	89.68	Pred	-41.85	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	48.595	48.858	65.567	84.351	103.506	122.885	142.39	161.953	181.541	201.119	220.662	240.156	259.606	278.999
C(C)#C(C(Br)F)	7700	150.978	C4H4BrF	1-bromo-1-fluorobut-2-yne	10	6	InChI=1S/C4H4BrF/c1-2-3-4(5)6/h4H,1H3	InChIKey=GYYDLTJZCHUFPX-UHFFFAOYSA-N	107.21	Pred	-18.95	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	33.738	33.957	48.468	65.005	81.892	99.005	116.251	133.574	150.925	168.275	185.595	202.878	220.122	237.311
C=C(C=C(Br)F)	7701	150.978	C4H4BrF	1-bromo-1-fluorobuta-1,3-diene	10	6	InChI=1S/C4H4BrF/c1-2-3-4(5)6/h2-3H,1H2	InChIKey=UTWYXXQTTTWZRF-UHFFFAOYSA-N	103.37	Pred	-76.02	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-15.908	-15.655	0.609	18.982	37.761	56.805	76.003	95.286	114.618	133.948	153.261	172.538	191.776	210.971
BrC(C1)=C1CF	7702	150.978	C4H4BrF	1-bromo-2-(fluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4BrF/c5-4-1-3(4)2-6/h1-2H2	InChIKey=JWUFNADAOGVHNL-UHFFFAOYSA-N	114.25	Pred	-38.45	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	129.795	130.013	144.67	161.453	178.649	196.103	213.706	231.389	249.104	266.817	284.496	302.141	319.738	337.284
C(F)=C(C1)(C1Br)	7703	150.978	C4H4BrF	1-bromo-2-(fluoromethylene)cyclopropane	10	6	InChI=1S/C4H4BrF/c5-4-1-3(4)2-6/h2,4H,1H2	InChIKey=FYPLMFKXOGCEMJ-UHFFFAOYSA-N	111.53	Pred	-49.09	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	45.633	45.885	62.228	80.725	99.636	118.808	138.122	157.519	176.946	196.371	215.762	235.121	254.432	273.694
BrC(C1C)=C1F	7704	150.978	C4H4BrF	1-bromo-2-fluoro-3-methylcycloprop-1-ene	10	6	InChI=1S/C4H4BrF/c1-2-3(5)4(2)6/h2H,1H3	InChIKey=KSUKXFZSKUMGJR-UHFFFAOYSA-N	107.4	Pred	-42.57	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	149.043	149.274	164.44	181.654	199.228	217.033	234.971	252.978	271.004	289.033	307.024	324.981	342.888	360.74
C=C(C1Br)(C1F)	7705	150.978	C4H4BrF	1-bromo-2-fluoro-3-methylenecyclopropane	10	6	InChI=1S/C4H4BrF/c1-2-3(5)4(2)6/h3-4H,1H2	InChIKey=DCKQDZGQYQKWNC-UHFFFAOYSA-N	95.46	Pred	-54.24	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	58.51	58.766	75.181	93.713	112.641	131.813	151.118	170.49	189.895	209.288	228.65	247.971	267.245	286.464
C=C(C(F)=CBr)	7706	150.978	C4H4BrF	1-bromo-2-fluorobuta-1,3-diene	10	6	InChI=1S/C4H4BrF/c1-2-4(6)3-5/h2-3H,1H2	InChIKey=NGKNLPCVPOXMMN-UHFFFAOYSA-N	103.37	Pred	-76.02	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-18.359	-18.104	-1.751	16.715	35.58	54.709	73.985	93.344	112.745	132.15	151.526	170.868	190.172	209.421
C(C1)(C(Br)=C1F)	7707	150.978	C4H4BrF	1-bromo-2-fluorocyclobut-1-ene	10	6	InChI=1S/C4H4BrF/c5-3-1-2-4(3)6/h1-2H2	InChIKey=SAKSRUZCAAHBLN-UHFFFAOYSA-N	116.4	Pred	-39.58	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	37.398	37.664	54.741	74.011	93.722	113.701	133.84	154.057	174.315	194.569	214.791	234.976	255.123	275.208
BrC1=CC1CF	7708	150.978	C4H4BrF	1-bromo-3-(fluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4BrF/c5-4-1-3(4)2-6/h1,3H,2H2	InChIKey=BPGMAPGEZIAHNC-UHFFFAOYSA-N	109.44	Pred	-48.24	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	138.693	138.936	154.69	172.584	190.885	209.434	228.127	246.894	265.687	284.481	303.241	321.957	340.63	359.249
BrC(C1F)=C1C	7709	150.978	C4H4BrF	1-bromo-3-fluoro-2-methylcycloprop-1-ene	10	6	InChI=1S/C4H4BrF/c1-2-3(5)4(2)6/h4H,1H3	InChIKey=ITGJVGLAWHCWIU-UHFFFAOYSA-N	107.4	Pred	-42.57	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	103.879	104.12	119.524	136.986	154.814	172.873	191.056	209.309	227.583	245.845	264.077	282.264	300.402	318.482
BrC1=CC1(C)F	7710	150.978	C4H4BrF	1-bromo-3-fluoro-3-methylcycloprop-1-ene	10	6	InChI=1S/C4H4BrF/c1-4(6)2-3(4)5/h2H,1H3	InChIKey=JBGZYNRYELULSA-UHFFFAOYSA-N	96.82	Pred	-39.97	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	106.982	107.224	122.973	140.745	158.86	177.183	195.616	214.106	232.608	251.098	269.543	287.943	306.295	324.582
C(C(F)C#CBr)	7711	150.978	C4H4BrF	1-bromo-3-fluorobut-1-yne	10	6	InChI=1S/C4H4BrF/c1-4(6)2-3-5/h4H,1H3	InChIKey=PDUZQGCNLBOWSR-UHFFFAOYSA-N	107.21	Pred	-18.95	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	72.88	73.102	87.907	104.74	121.931	139.358	156.924	174.559	192.233	209.901	227.545	245.153	262.718	280.239
C=C(F)(C=CBr)	7712	150.978	C4H4BrF	1-bromo-3-fluorobuta-1,3-diene	10	6	InChI=1S/C4H4BrF/c1-4(6)2-3-5/h2-3H,1H2	InChIKey=LYVARTATJSSMPT-UHFFFAOYSA-N	103.37	Pred	-76.02	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-25.107	-24.858	-8.629	9.709	28.452	47.452	66.608	85.842	105.118	124.394	143.649	162.866	182.044	201.167
C(C1F)(C(Br)=C1)	7713	150.978	C4H4BrF	1-bromo-3-fluorocyclobut-1-ene	10	6	InChI=1S/C4H4BrF/c5-3-1-4(6)2-3/h1,4H,2H2	InChIKey=RASSRWDPGDPYHO-UHFFFAOYSA-N	111.61	Pred	-49.36	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	39.371	39.642	57.064	76.697	96.773	117.124	137.627	158.205	178.818	199.425	220.005	240.54	261.028	281.47
C(F)(CC#CBr)	7714	150.978	C4H4BrF	1-bromo-4-fluorobut-1-yne	10	6	InChI=1S/C4H4BrF/c5-3-1-2-4-6/h2,4H2	InChIKey=GEQQUIBDNKMGFH-UHFFFAOYSA-N	121.36	Pred	-7.31	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	80.936	81.168	96.221	113.384	130.961	148.807	166.811	184.907	203.048	221.203	239.329	257.428	275.493	293.508
C(CBr)#C(CF)	7715	150.978	C4H4BrF	1-bromo-4-fluorobut-2-yne	10	6	InChI=1S/C4H4BrF/c5-3-1-2-4-6/h3-4H2	InChIKey=VZJGTRYQKSEQFY-UHFFFAOYSA-N	121.36	Pred	-7.31	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	58.141	58.365	73.169	90.084	107.403	124.979	142.712	160.533	178.393	196.258	214.103	231.913	249.686	267.402
C(Br)=C(C=CF)	7716	150.978	C4H4BrF	1-bromo-4-fluorobuta-1,3-diene	10	6	InChI=1S/C4H4BrF/c5-3-1-2-4-6/h1-4H	InChIKey=GMVVKTIFNPPMAD-UHFFFAOYSA-N	118.85	Pred	-66.18	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-16.783	-16.537	-0.5	17.682	36.296	55.195	74.26	93.42	112.632	131.85	151.057	170.223	189.356	208.442
C(C1F)(C=C1Br)	7717	150.978	C4H4BrF	1-bromo-4-fluorocyclobut-1-ene	10	6	InChI=1S/C4H4BrF/c5-3-1-2-4(3)6/h1,4H,2H2	InChIKey=YXVWXRJJSFSAQN-UHFFFAOYSA-N	111.61	Pred	-49.36	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	39.041	39.306	56.439	75.787	95.584	115.653	135.874	156.173	176.506	196.836	217.138	237.396	257.607	277.767
C=C(C(Br)=CF)	7718	150.978	C4H4BrF	2-bromo-1-fluorobuta-1,3-diene	10	6	InChI=1S/C4H4BrF/c1-2-4(5)3-6/h2-3H,1H2	InChIKey=SDFYNSXJKLMXTJ-UHFFFAOYSA-N	103.37	Pred	-76.02	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-2.924	-2.669	13.913	32.598	51.687	71.038	90.541	110.131	129.762	149.395	169.004	188.58	208.119	227.604
C=C(Br)(C(F)=C)	7719	150.978	C4H4BrF	2-bromo-3-fluorobuta-1,3-diene	10	6	InChI=1S/C4H4BrF/c1-3(5)4(2)6/h1-2H2	InChIKey=VKERCSMGYGXVNV-UHFFFAOYSA-N	87.51	Pred	-85.97	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-19.56	-19.312	-3.466	14.449	32.732	51.248	69.898	88.621	107.372	126.114	144.833	163.506	182.137	200.718
BrC(F)C1C=C1	7720	150.978	C4H4BrF	3-(bromofluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4BrF/c5-4(6)3-1-2-3/h1-4H	InChIKey=ZONSSHQETMVLRL-UHFFFAOYSA-N	97.08	Pred	-65.6	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	108.572	108.815	124.592	142.474	160.736	179.226	197.841	216.519	235.217	253.902	272.548	291.152	309.701	328.201
FC1=CC1CBr	7721	150.978	C4H4BrF	3-(bromomethyl)-1-fluorocycloprop-1-ene	10	6	InChI=1S/C4H4BrF/c5-2-3-1-4(3)6/h1,3H,2H2	InChIKey=UZVHKEOVYQZQKF-UHFFFAOYSA-N	109.44	Pred	-48.24	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	135.996	136.225	151.31	168.513	186.11	203.947	221.919	239.968	258.041	276.108	294.147	312.147	330.099	347.995
FC1(CBr)C=C1	7722	150.978	C4H4BrF	3-(bromomethyl)-3-fluorocycloprop-1-ene	10	6	InChI=1S/C4H4BrF/c5-3-4(6)1-2-4/h1-2H,3H2	InChIKey=BVPXDKCCVOJBKM-UHFFFAOYSA-N	98.9	Pred	-45.62	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	99.486	99.725	115.339	133.045	151.12	169.41	187.818	206.28	224.756	243.216	261.634	280.012	298.332	316.596
FCC1=CC1Br	7723	150.978	C4H4BrF	3-bromo-1-(fluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4BrF/c5-4-1-3(4)2-6/h1,4H,2H2	InChIKey=FMZPGIYPRKOUOT-UHFFFAOYSA-N	109.44	Pred	-48.24	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	115.533	115.776	131.523	149.4	167.682	186.207	204.877	223.615	242.378	261.133	279.856	298.545	317.177	335.751
FC(C1Br)=C1C	7724	150.978	C4H4BrF	3-bromo-1-fluoro-2-methylcycloprop-1-ene	10	6	InChI=1S/C4H4BrF/c1-2-3(5)4(2)6/h3H,1H3	InChIKey=XJBHITSJAYDZLO-UHFFFAOYSA-N	107.4	Pred	-42.57	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	121.18	121.414	136.757	154.137	171.87	189.819	207.895	226.033	244.195	262.344	280.464	298.537	316.567	334.541
FC1=CC1(C)Br	7725	150.978	C4H4BrF	3-bromo-1-fluoro-3-methylcycloprop-1-ene	10	6	InChI=1S/C4H4BrF/c1-4(5)2-3(4)6/h2H,1H3	InChIKey=VMNFQVYSOVSYLB-UHFFFAOYSA-N	96.82	Pred	-39.97	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	132.841	133.086	148.848	166.616	184.704	202.992	221.389	239.835	258.301	276.741	295.148	313.511	331.817	350.07
C(C(Br)C#CF)	7726	150.978	C4H4BrF	3-bromo-1-fluorobut-1-yne	10	6	InChI=1S/C4H4BrF/c1-4(5)2-3-6/h4H,1H3	InChIKey=UQSQKGHOQUXUIS-UHFFFAOYSA-N	107.21	Pred	-18.95	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	90.079	90.302	105.148	121.992	139.174	156.57	174.098	191.698	209.334	226.962	244.567	262.134	279.665	297.142
C=C(Br)(C=CF)	7727	150.978	C4H4BrF	3-bromo-1-fluorobuta-1,3-diene	10	6	InChI=1S/C4H4BrF/c1-4(5)2-3-6/h2-3H,1H2	InChIKey=QGHICWCFHYSPSK-UHFFFAOYSA-N	103.37	Pred	-76.02	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	-14.417	-14.165	2.049	20.36	39.07	58.034	77.151	96.354	115.591	134.831	154.051	173.231	192.373	211.464
C(C1Br)(C(F)=C1)	7728	150.978	C4H4BrF	3-bromo-1-fluorocyclobut-1-ene	10	6	InChI=1S/C4H4BrF/c5-3-1-4(6)2-3/h1,3H,2H2	InChIKey=LZDDCLUBCYQIGO-UHFFFAOYSA-N	111.61	Pred	-49.36	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	36.629	36.899	54.054	73.413	93.21	113.27	133.484	153.774	174.1	194.414	214.705	234.952	255.153	275.304
BrC1(CF)C=C1	7729	150.978	C4H4BrF	3-bromo-3-(fluoromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4BrF/c5-4(3-6)1-2-4/h1-2H,3H2	InChIKey=UOUGQTNBSXILPO-UHFFFAOYSA-N	98.9	Pred	-45.62	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	124.943	125.186	140.919	158.735	176.921	195.317	213.841	232.421	251.021	269.597	288.144	306.642	325.082	343.472
CC1=CC1(F)Br	7730	150.978	C4H4BrF	3-bromo-3-fluoro-1-methylcycloprop-1-ene	10	6	InChI=1S/C4H4BrF/c1-3-2-4(3,5)6/h2H,1H3	InChIKey=BVLQSFTUUIJUBD-UHFFFAOYSA-N	96.82	Pred	-39.97	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	85.604	85.847	101.462	119.102	137.077	155.257	173.548	191.89	210.255	228.593	246.902	265.161	283.368	301.52
C(C(Br)(F)C#C)	7731	150.978	C4H4BrF	3-bromo-3-fluorobut-1-yne	10	6	InChI=1S/C4H4BrF/c1-3-4(2,5)6/h1H,2H3	InChIKey=RLEYUERUVYXXGR-UHFFFAOYSA-N	88.66	Pred	-45.22	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	40.675	40.915	56.432	73.899	91.65	109.588	127.626	145.713	163.808	181.897	199.943	217.945	235.895	253.8
C(C1(Br)F)(C=C1)	7732	150.978	C4H4BrF	3-bromo-3-fluorocyclobut-1-ene	10	6	InChI=1S/C4H4BrF/c5-4(6)2-1-3-4/h1-2H,3H2	InChIKey=JYHWVZIEWUVQGC-UHFFFAOYSA-N	101.1	Pred	-46.74	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	26.13	26.404	43.83	63.425	83.428	103.681	124.068	144.524	164.998	185.467	205.899	226.286	246.629	266.914
C(F)(C(Br)C#C)	7733	150.978	C4H4BrF	3-bromo-4-fluorobut-1-yne	10	6	InChI=1S/C4H4BrF/c1-2-4(5)3-6/h1,4H,3H2	InChIKey=CRKCWNOJIOQDGE-UHFFFAOYSA-N	98.28	Pred	-51.12	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	71.826	72.064	87.621	105.258	123.272	141.525	159.915	178.383	196.882	215.382	233.851	252.285	270.678	289.021
C(Br)(C1F)(C=C1)	7734	150.978	C4H4BrF	3-bromo-4-fluorocyclobut-1-ene	10	6	InChI=1S/C4H4BrF/c5-3-1-2-4(3)6/h1-4H	InChIKey=BGVXGJJFTBAYJZ-UHFFFAOYSA-N	106.78	Pred	-59.15	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	41.053	41.321	58.57	78.04	97.95	118.126	138.455	158.86	179.29	199.716	220.11	240.462	260.772	281.017
C(Br)(CC#CF)	7735	150.978	C4H4BrF	4-bromo-1-fluorobut-1-yne	10	6	InChI=1S/C4H4BrF/c5-3-1-2-4-6/h1,3H2	InChIKey=JNGZMANVZPGNES-UHFFFAOYSA-N	121.36	Pred	-7.31	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	95.846	96.073	111.109	128.219	145.711	163.451	181.34	199.309	217.326	235.344	253.338	271.303	289.231	307.103
C(C1Br)(C=C1F)	7736	150.978	C4H4BrF	4-bromo-1-fluorocyclobut-1-ene	10	6	InChI=1S/C4H4BrF/c5-3-1-2-4(3)6/h2-3H,1H2	InChIKey=BDWDWSNNMRHZKS-UHFFFAOYSA-N	111.61	Pred	-49.36	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	40.763	41.034	58.21	77.592	97.407	117.491	137.721	158.036	178.375	198.714	219.02	239.293	259.515	279.687
C(Br)(C(F)C#C)	7737	150.978	C4H4BrF	4-bromo-3-fluorobut-1-yne	10	6	InChI=1S/C4H4BrF/c1-2-4(6)3-5/h1,4H,3H2	InChIKey=OJCDKKFISYJOIY-UHFFFAOYSA-N	98.28	Pred	-51.12	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	67.227	67.465	82.981	100.577	118.546	136.751	155.089	173.496	191.936	210.372	228.78	247.149	265.472	283.743
C(Br)(F)(CC#C)	7738	150.978	C4H4BrF	4-bromo-4-fluorobut-1-yne	10	6	InChI=1S/C4H4BrF/c1-2-3-4(5)6/h1,4H,3H2	InChIKey=SBJPXCRLQUDTAW-UHFFFAOYSA-N	98.28	Pred	-51.12	Pred	N		4	4	0	0	1	0	1	0	0	0	0	0	0	0	0	54.559	54.797	70.204	87.677	105.513	123.583	141.787	160.057	178.361	196.654	214.924	233.155	251.346	269.479
OCC(Br)(C1)(C1)	7739	151.003	C4H7BrO	(1-bromocyclopropyl)methanol	13	6	InChI=1S/C4H7BrO/c5-4(3-6)1-2-4/h6H,1-3H2	InChIKey=WKFDDISTWXHCAW-UHFFFAOYSA-N	177.92	Pred	7.18	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-19.635	-19.067	13.47	48.63	84.457	120.652	157.025	193.455	229.869	266.2	302.426	338.519	374.476	410.282
BrC(OC=C)C	7740	151.003	C4H7BrO	(1-bromoethoxy)ethene	13	6	InChI=1S/C4H7BrO/c1-3-6-4(2)5/h3-4H,1H2,2H3	InChIKey=VDLFJFVXNVGREX-UHFFFAOYSA-N	110.57	Pred	-61.07	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-42.519	-41.925	-8.254	27.999	64.893	102.161	139.609	177.114	214.604	252.019	289.324	326.509	363.557	400.45
OCC(C1)(C1Br)	7741	151.003	C4H7BrO	(2-bromocyclopropyl)methanol	13	6	InChI=1S/C4H7BrO/c5-4-1-3(4)2-6/h3-4,6H,1-2H2	InChIKey=SOUNJUAOSVUXMT-UHFFFAOYSA-N	182.87	Pred	-5.44	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-11.752	-11.143	23.258	60.327	98.085	136.234	174.574	212.984	251.371	289.69	327.906	365.994	403.938	441.745
BrCCOC=C	7742	151.003	C4H7BrO	(2-bromoethoxy)ethene	13	6	InChI=1S/C4H7BrO/c1-2-6-4-3-5/h2H,1,3-4H2	InChIKey=PPUZXOKAOIOPIE-UHFFFAOYSA-N	124.65	Pred	-49.46	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-22.918	-22.347	10.339	45.687	81.735	118.176	154.83	191.555	228.275	264.929	301.484	337.917	374.214	410.369
BrCOC1CC1	7743	151.003	C4H7BrO	(bromomethoxy)cyclopropane	13	6	InChI=1S/C4H7BrO/c5-3-6-4-1-2-4/h4H,1-3H2	InChIKey=ARBNZNRPLQXFPI-UHFFFAOYSA-N	130.27	Pred	-37.97	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	9.482	10.097	44.883	82.414	120.672	159.336	198.204	237.145	276.076	314.93	353.681	392.309	430.798	469.145
BrCOC=CC	7744	151.003	C4H7BrO	1-(bromomethoxy)prop-1-ene	13	6	InChI=1S/C4H7BrO/c1-2-3-6-4-5/h2-3H,4H2,1H3	InChIKey=RNPMNRMYCCSJLT-UHFFFAOYSA-N	133.42	Pred	-48.56	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-34.322	-33.778	-2.435	31.532	66.187	101.234	136.48	171.801	207.115	242.361	277.506	312.53	347.42	382.164
OC(CBr)(C1)(C1)	7745	151.003	C4H7BrO	1-(bromomethyl)cyclopropan-1-ol	13	6	InChI=1S/C4H7BrO/c5-3-4(6)1-2-4/h6H,1-3H2	InChIKey=QOCFRSDXGCXPHX-UHFFFAOYSA-N	161.13	Pred	2.28	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-33.201	-32.594	1.743	38.706	76.333	114.314	152.471	190.68	228.864	266.969	304.96	342.82	380.537	418.113
CCOC(Br)=C	7746	151.003	C4H7BrO	1-bromo-1-ethoxyethene	13	6	InChI=1S/C4H7BrO/c1-3-6-4(2)5/h2-3H2,1H3	InChIKey=MFQRDKOUGUZCBS-UHFFFAOYSA-N	118.32	Pred	-58.29	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-29.922	-29.346	3.485	38.893	74.952	111.383	147.993	184.677	221.342	257.935	294.421	330.781	367.009	403.09
COC1(CC1)Br	7747	151.003	C4H7BrO	1-bromo-1-methoxycyclopropane	13	6	InChI=1S/C4H7BrO/c1-6-4(5)2-3-4/h2-3H2,1H3	InChIKey=ZLFOSYLONOHFCI-UHFFFAOYSA-N	118.09	Pred	-29.58	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	10.176	10.784	45.286	82.419	120.226	158.406	196.76	235.173	273.564	311.885	350.084	388.158	426.089	463.878
COC(Br)=CC	7748	151.003	C4H7BrO	1-bromo-1-methoxyprop-1-ene	13	6	InChI=1S/C4H7BrO/c1-3-4(5)6-2/h3H,1-2H3	InChIKey=SAJUNDIZGSXWOQ-UHFFFAOYSA-N	127.18	Pred	-57.37	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-29.458	-28.876	4.218	39.869	76.169	112.836	149.69	186.61	223.52	260.356	297.081	333.688	370.154	406.475
CCOC=CBr	7749	151.003	C4H7BrO	1-bromo-2-ethoxyethene	13	6	InChI=1S/C4H7BrO/c1-2-6-4-3-5/h3-4H,2H2,1H3	InChIKey=BCFCTTHZFYZOHT-UHFFFAOYSA-N	133.42	Pred	-48.56	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-32.87	-32.308	-0.074	34.787	70.336	106.278	142.423	178.648	214.865	251.016	287.07	323.003	358.794	394.449
COC1CC1Br	7750	151.003	C4H7BrO	1-bromo-2-methoxycyclopropane	13	6	InChI=1S/C4H7BrO/c1-6-4-2-3(4)5/h3-4H,2H2,1H3	InChIKey=BLBYSMUZLRWJHM-UHFFFAOYSA-N	123.61	Pred	-42.04	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	17.53	18.128	51.924	88.409	125.599	163.185	200.964	238.814	276.644	314.409	352.06	389.59	426.981	464.221
COC(C)=CBr	7751	151.003	C4H7BrO	1-bromo-2-methoxyprop-1-ene	13	6	InChI=1S/C4H7BrO/c1-4(3-5)6-2/h3H,1-2H3	InChIKey=QQCZQRCXTYQIKT-UHFFFAOYSA-N	127.18	Pred	-57.37	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-41.023	-40.454	-8.108	26.805	62.365	98.294	134.409	170.586	206.754	242.839	278.824	314.681	350.399	385.974
COCC=CBr	7752	151.003	C4H7BrO	1-bromo-3-methoxyprop-1-ene	13	6	InChI=1S/C4H7BrO/c1-6-4-2-3-5/h2-3H,4H2,1H3	InChIKey=MWXKJMNQXWHPFM-UHFFFAOYSA-N	133.42	Pred	-48.56	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-16.834	-16.274	15.67	50.247	85.511	121.178	157.048	193.001	228.94	264.822	300.595	336.252	371.77	407.152
OC(Br)(CC=C)	7753	151.003	C4H7BrO	1-bromobut-3-en-1-ol	13	6	InChI=1S/C4H7BrO/c1-2-3-4(5)6/h2,4,6H,1,3H2	InChIKey=FFYOGVUYNWIWSL-UHFFFAOYSA-N	164.3	Pred	-26.09	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-67.423	-66.834	-33.428	2.568	39.218	76.238	113.445	150.721	187.98	225.164	262.249	299.209	336.033	372.713
OC(CBr)(C=C)	7754	151.003	C4H7BrO	1-bromobut-3-en-2-ol	13	6	InChI=1S/C4H7BrO/c1-2-4(6)3-5/h2,4,6H,1,3H2	InChIKey=PDAWHBQDMPNZQI-UHFFFAOYSA-N	164.3	Pred	-26.09	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-55.636	-55.045	-21.515	14.597	51.347	88.462	125.756	163.112	200.45	237.712	274.866	311.896	348.789	385.535
BrCC(CC)=O	7755	151.003	C4H7BrO	1-bromobutan-2-one	13	6	InChI=1S/C4H7BrO/c1-2-4(6)3-5/h2-3H2,1H3	InChIKey=CCXQVBSQUQCEEO-UHFFFAOYSA-N	105	Exp	-28.2	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-125.481	-124.923	-93.1	-58.611	-23.426	12.167	47.962	83.836	119.704	155.506	191.209	226.79	262.233	297.54
OC(Br)(C1)(CC1)	7756	151.003	C4H7BrO	1-bromocyclobutan-1-ol	13	6	InChI=1S/C4H7BrO/c5-4(6)2-1-3-4/h6H,1-3H2	InChIKey=MVBKEBISHZLPDG-UHFFFAOYSA-N	163.11	Pred	1.1	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-83.64	-83.001	-47.18	-8.65	30.583	70.207	110.027	149.907	189.777	229.568	269.249	308.808	348.223	387.499
BrC(C)C1CO1	7757	151.003	C4H7BrO	2-(1-bromoethyl)oxirane	13	6	InChI=1S/C4H7BrO/c1-3(5)4-2-6-4/h3-4H,2H2,1H3	InChIKey=YXGBQJQAKULVEL-UHFFFAOYSA-N	121.72	Pred	-45.8	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-0.504	0.085	33.594	69.815	106.757	144.119	181.684	219.325	256.955	294.523	331.985	369.324	406.529	443.584
BrCCC1CO1	7758	151.003	C4H7BrO	2-(2-bromoethyl)oxirane	13	6	InChI=1S/C4H7BrO/c5-2-1-4-3-6-4/h4H,1-3H2	InChIKey=ZKODPGZNBMIZFX-UHFFFAOYSA-N	135.53	Pred	-34.27	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	2.94	3.507	35.919	71.13	107.116	143.548	180.198	216.945	253.693	290.38	326.963	363.433	399.769	435.96
BrCOC(C)=C	7759	151.003	C4H7BrO	2-(bromomethoxy)prop-1-ene	13	6	InChI=1S/C4H7BrO/c1-4(2)6-3-5/h1,3H2,2H3	InChIKey=WIBCIIKAZKUBEN-UHFFFAOYSA-N	118.32	Pred	-58.29	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-34.767	-34.196	-1.593	33.614	69.481	105.723	142.152	178.642	215.122	251.525	287.82	323.986	360.02	395.909
CC1(CBr)CO1	7760	151.003	C4H7BrO	2-(bromomethyl)-2-methyloxirane	13	6	InChI=1S/C4H7BrO/c1-4(2-5)3-6-4/h2-3H2,1H3	InChIKey=KLIGCFPMFRTVFR-UHFFFAOYSA-N	123.46	Pred	-25.84	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-6.114	-5.512	28.494	65.178	102.57	140.354	178.332	216.376	254.411	292.364	330.216	367.94	405.525	442.959
CC1C(CBr)O1	7761	151.003	C4H7BrO	2-(bromomethyl)-3-methyloxirane	13	6	InChI=1S/C4H7BrO/c1-3-4(2-5)6-3/h3-4H,2H2,1H3	InChIKey=PNKIAICRRFHSBQ-UHFFFAOYSA-N	128.93	Pred	-38.31	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-6.901	-6.312	27.085	63.212	100.068	137.343	174.821	212.383	249.937	287.422	324.809	362.067	399.193	436.173
BrCC1OCC1	7762	151.003	C4H7BrO	2-(bromomethyl)oxetane	13	6	InChI=1S/C4H7BrO/c5-3-4-1-2-6-4/h4H,1-3H2	InChIKey=OMXAGUVERXNCSZ-UHFFFAOYSA-N	137.61	Pred	-35.42	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-24.775	-24.154	11.021	49.064	87.91	127.209	166.747	206.376	246.01	285.585	325.063	364.417	403.642	442.724
COC=C(C)Br	7763	151.003	C4H7BrO	2-bromo-1-methoxyprop-1-ene	13	6	InChI=1S/C4H7BrO/c1-4(5)3-6-2/h3H,1-2H3	InChIKey=SEQKVOANUWZAOF-UHFFFAOYSA-N	127.18	Pred	-57.37	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-44.29	-43.747	-12.544	21.213	55.623	90.41	125.382	160.429	195.457	230.414	265.271	300.001	334.596	369.049
OC1(CC1Br)C	7764	151.003	C4H7BrO	2-bromo-1-methylcyclopropan-1-ol	13	6	InChI=1S/C4H7BrO/c1-4(6)2-3(4)5/h3,6H,2H2,1H3	InChIKey=PRJHACRLHQPKTH-UHFFFAOYSA-N	154.83	Pred	-1.68	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-31.41	-30.802	3.397	40.147	77.509	115.205	153.053	190.947	228.806	266.578	304.236	341.754	379.139	416.361
CC1C(Br)(C)O1	7765	151.003	C4H7BrO	2-bromo-2,3-dimethyloxirane	13	6	InChI=1S/C4H7BrO/c1-3-4(2,5)6-3/h3H,1-2H3	InChIKey=USTWZRFBFHCFRF-UHFFFAOYSA-N	116.72	Pred	-29.93	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-12.569	-11.964	22.241	59.049	96.51	134.343	172.355	210.423	248.476	286.451	324.315	362.045	399.637	437.082
BrC1(CC)CO1	7766	151.003	C4H7BrO	2-bromo-2-ethyloxirane	13	6	InChI=1S/C4H7BrO/c1-2-4(5)3-6-4/h2-3H2,1H3	InChIKey=TVKQPWKTIJYETE-UHFFFAOYSA-N	123.46	Pred	-25.84	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	3.674	4.276	38.388	75.171	112.657	150.543	188.625	226.78	264.92	302.992	340.957	378.799	416.503	454.057
BrC1(C)OCC1	7767	151.003	C4H7BrO	2-bromo-2-methyloxetane	13	6	InChI=1S/C4H7BrO/c1-4(5)2-3-6-4/h2-3H2,1H3	InChIKey=ORKWMHCYTILAII-UHFFFAOYSA-N	125.57	Pred	-26.98	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-41.553	-40.925	-5.437	32.779	71.718	111.064	150.606	190.22	229.824	269.353	308.773	348.066	387.23	426.239
O=CC(C)(C)Br	7768	151.003	C4H7BrO	2-bromo-2-methylpropanal	13	6	InChI=1S/C4H7BrO/c1-4(2,5)3-6/h3H,1-2H3	InChIKey=KLTWFFAVGWWIKL-UHFFFAOYSA-N	137.7	Pred	-33.68	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-102.662	-102.077	-68.796	-32.991	3.435	40.215	77.165	114.165	151.143	188.043	224.826	261.487	298.007	334.367
BrC1C(CC)O1	7769	151.003	C4H7BrO	2-bromo-3-ethyloxirane	13	6	InChI=1S/C4H7BrO/c1-2-3-4(5)6-3/h3-4H,2H2,1H3	InChIKey=TUGYYYCKWFHYSY-UHFFFAOYSA-N	128.93	Pred	-38.31	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	7.351	7.955	42.234	79.231	116.952	155.092	193.439	231.862	270.286	308.638	346.889	385.016	423.012	460.855
COCC(Br)=C	7770	151.003	C4H7BrO	2-bromo-3-methoxyprop-1-ene	13	6	InChI=1S/C4H7BrO/c1-4(5)3-6-2/h1,3H2,2H3	InChIKey=MZAAWMJMBVOMHP-UHFFFAOYSA-N	118.32	Pred	-58.29	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-15.776	-15.208	17.322	52.459	88.272	124.483	160.879	197.356	233.818	270.217	306.51	342.684	378.718	414.61
BrC1OCC1C	7771	151.003	C4H7BrO	2-bromo-3-methyloxetane	13	6	InChI=1S/C4H7BrO/c1-3-2-6-4(3)5/h3-4H,2H2,1H3	InChIKey=FSRSHMMJFWYORK-UHFFFAOYSA-N	131.03	Pred	-39.46	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-28.149	-27.526	7.795	45.9	84.755	124.044	163.545	203.129	242.706	282.215	321.621	360.901	400.054	439.055
BrC1CC(C)O1	7772	151.003	C4H7BrO	2-bromo-4-methyloxetane	13	6	InChI=1S/C4H7BrO/c1-3-2-4(5)6-3/h3-4H,2H2,1H3	InChIKey=FFLNKHJMDAMEJA-UHFFFAOYSA-N	131.03	Pred	-39.46	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-38.994	-38.376	-3.307	34.53	73.116	112.122	151.341	190.634	229.922	269.142	308.252	347.245	386.095	424.802
OC(C(Br)C=C)	7773	151.003	C4H7BrO	2-bromobut-3-en-1-ol	13	6	InChI=1S/C4H7BrO/c1-2-4(5)3-6/h2,4,6H,1,3H2	InChIKey=OFBZLJLUBJMYIT-UHFFFAOYSA-N	171.19	Pred	-24.08	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-58.741	-58.155	-24.893	10.953	47.448	84.318	121.378	158.503	195.613	232.654	269.592	306.401	343.076	379.611
OC(C)(C=C)Br	7774	151.003	C4H7BrO	2-bromobut-3-en-2-ol	13	6	InChI=1S/C4H7BrO/c1-3-4(2,5)6/h3,6H,1H2,2H3	InChIKey=CJTIOOSYZATOGM-UHFFFAOYSA-N	145.42	Pred	-22.89	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-83.212	-82.615	-48.865	-12.663	24.104	61.187	98.416	135.684	172.918	210.071	247.1	284	320.762	357.373
O=CC(CC)Br	7775	151.003	C4H7BrO	2-bromobutanal	13	6	InChI=1S/C4H7BrO/c1-2-4(5)3-6/h3-4H,2H2,1H3	InChIKey=HAIGSNHRJAADFJ-UHFFFAOYSA-N	146.57	Pred	-39.8	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-93.211	-92.634	-59.787	-24.28	11.932	48.547	85.373	122.276	159.179	196.013	232.749	269.357	305.832	342.171
OC(C1)(C(Br)C1)	7776	151.003	C4H7BrO	2-bromocyclobutan-1-ol	13	6	InChI=1S/C4H7BrO/c5-3-1-2-4(3)6/h3-4,6H,1-2H2	InChIKey=AOICBJMMIUUGPQ-UHFFFAOYSA-N	178.05	Pred	-8.61	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-56.877	-56.264	-21.545	15.919	54.104	92.694	131.492	170.355	209.212	247.993	286.676	325.228	363.642	401.913
BrC1OCCC1	7777	151.003	C4H7BrO	2-bromotetrahydrofuran	13	6	InChI=1S/C4H7BrO/c5-4-2-1-3-6-4/h4H,1-3H2	InChIKey=CBEDHUWRUQKFEX-UHFFFAOYSA-N	139.67	Pred	-36.58	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-109.642	-109.003	-72.937	-33.932	5.926	46.271	86.873	127.589	168.318	208.999	249.585	290.06	330.404	370.616
BrCOCC=C	7778	151.003	C4H7BrO	3-(bromomethoxy)prop-1-ene	13	6	InChI=1S/C4H7BrO/c1-2-3-6-4-5/h2H,1,3-4H2	InChIKey=AOUWNNKTAUELAB-UHFFFAOYSA-N	124.65	Pred	-49.46	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-25.621	-25.034	8.33	44.366	81.107	118.25	155.597	193.019	230.442	267.795	305.048	342.174	379.171	416.024
BrCC1COC1	7779	151.003	C4H7BrO	3-(bromomethyl)oxetane	13	6	InChI=1S/C4H7BrO/c5-1-4-2-6-3-4/h4H,1-3H2	InChIKey=IEDRUQXJIWTVIL-UHFFFAOYSA-N	137.61	Pred	-35.42	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-15.764	-15.144	20.005	58.028	96.86	136.156	175.689	215.318	254.957	294.531	334.014	373.373	412.601	451.688
COC=CCBr	7780	151.003	C4H7BrO	3-bromo-1-methoxyprop-1-ene	13	6	InChI=1S/C4H7BrO/c1-6-4-2-3-5/h2,4H,3H2,1H3	InChIKey=NWYJQTLJAVKOCM-UHFFFAOYSA-N	133.42	Pred	-48.56	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-37.874	-37.305	-4.859	30.228	66.011	102.203	138.596	175.074	211.545	247.958	284.261	320.449	356.505	392.422
BrC1C(C)(C)O1	7781	151.003	C4H7BrO	3-bromo-2,2-dimethyloxirane	13	6	InChI=1S/C4H7BrO/c1-4(2)3(5)6-4/h3H,1-2H3	InChIKey=CSCOPFWNGAWHEF-UHFFFAOYSA-N	116.72	Pred	-29.93	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-10.999	-10.392	23.807	60.609	98.065	135.883	173.878	211.926	249.955	287.902	325.734	363.434	400.994	438.407
COC(CBr)=C	7782	151.003	C4H7BrO	3-bromo-2-methoxyprop-1-ene	13	6	InChI=1S/C4H7BrO/c1-4(3-5)6-2/h1,3H2,2H3	InChIKey=MALRJHQIKRJCMN-UHFFFAOYSA-N	118.32	Pred	-58.29	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-34.06	-33.502	-1.78	32.545	67.53	102.886	138.423	174.028	209.609	245.125	280.526	315.801	350.944	385.937
CC1OCC1Br	7783	151.003	C4H7BrO	3-bromo-2-methyloxetane	13	6	InChI=1S/C4H7BrO/c1-3-4(5)2-6-3/h3-4H,2H2,1H3	InChIKey=WAHDZMLPLDMWAX-UHFFFAOYSA-N	131.03	Pred	-39.46	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-24.813	-24.196	10.837	48.644	87.21	126.199	165.401	204.689	243.964	283.178	322.284	361.273	400.121	438.819
O=CC(CBr)C	7784	151.003	C4H7BrO	3-bromo-2-methylpropanal	13	6	InChI=1S/C4H7BrO/c1-4(2-5)3-6/h3-4H,2H2,1H3	InChIKey=OVFCFVQGKPLHFS-UHFFFAOYSA-N	146.57	Pred	-39.8	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-95.153	-94.561	-61.113	-24.992	11.838	49.077	86.52	124.05	161.571	199.032	236.385	273.622	310.717	347.677
COC(C=C)Br	7785	151.003	C4H7BrO	3-bromo-3-methoxyprop-1-ene	13	6	InChI=1S/C4H7BrO/c1-3-4(5)6-2/h3-4H,1H2,2H3	InChIKey=IISKXVPHKUPWPH-UHFFFAOYSA-N	110.57	Pred	-61.07	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-29.832	-29.242	4.086	40.001	76.573	113.525	150.658	187.865	225.054	262.175	299.189	336.077	372.833	409.436
BrC1(C)COC1	7786	151.003	C4H7BrO	3-bromo-3-methyloxetane	13	6	InChI=1S/C4H7BrO/c1-4(5)2-6-3-4/h2-3H2,1H3	InChIKey=ODOQUGUXJYEYGW-UHFFFAOYSA-N	125.57	Pred	-26.98	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-18.383	-17.754	17.727	55.95	94.903	134.265	173.829	213.463	253.091	292.641	332.094	371.408	410.596	449.627
OC(CC(Br)=C)	7787	151.003	C4H7BrO	3-bromobut-3-en-1-ol	13	6	InChI=1S/C4H7BrO/c1-4(5)2-3-6/h6H,1-3H2	InChIKey=RTKMFQOHBDVEBC-UHFFFAOYSA-N	178.13	Pred	-21.54	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-60.014	-59.443	-27.03	7.942	43.555	79.531	115.69	151.909	188.111	224.241	260.264	296.163	331.922	367.533
OC(C(Br)=C)C	7788	151.003	C4H7BrO	3-bromobut-3-en-2-ol	13	6	InChI=1S/C4H7BrO/c1-3(5)4(2)6/h4,6H,1H2,2H3	InChIKey=UMCYSPFKWHNRET-UHFFFAOYSA-N	158.4	Pred	-34.79	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-59.688	-59.104	-26.048	9.504	45.65	82.134	118.776	155.459	192.125	228.706	265.174	301.511	337.703	373.76
CC(C(C)Br)=O	7789	151.003	C4H7BrO	3-bromobutan-2-one	13	6	InChI=1S/C4H7BrO/c1-3(5)4(2)6/h3H,1-2H3	InChIKey=BNBOUFHCTIFWHN-UHFFFAOYSA-N	133.5	Pred	-39.65	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-132.009	-131.426	-98.253	-62.497	-26.081	10.714	47.7	84.743	121.775	158.741	195.589	232.318	268.914	305.357
O=CCC(C)Br	7790	151.003	C4H7BrO	3-bromobutanal	13	6	InChI=1S/C4H7BrO/c1-4(5)2-3-6/h3-4H,2H2,1H3	InChIKey=WCSWBFHXMBBSDL-UHFFFAOYSA-N	146.57	Pred	-39.8	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-102.44	-101.846	-68.054	-31.586	5.591	43.178	80.982	118.865	156.743	194.557	232.273	269.864	307.325	344.635
OC(C1)(CC1Br)	7791	151.003	C4H7BrO	3-bromocyclobutan-1-ol	13	6	InChI=1S/C4H7BrO/c5-3-1-4(6)2-3/h3-4,6H,1-2H2	InChIKey=HWLHFIFQJICDNX-UHFFFAOYSA-N	178.05	Pred	-8.61	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-68.375	-67.753	-32.659	5.184	43.752	82.725	121.897	161.144	200.375	239.536	278.59	317.516	356.313	394.957
BrC1CCOC1	7792	151.003	C4H7BrO	3-bromotetrahydrofuran	13	6	InChI=1S/C4H7BrO/c5-4-1-2-6-3-4/h4H,1-3H2	InChIKey=NPZIPXHYLXTEAB-UHFFFAOYSA-N	139.67	Pred	-36.58	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-86.8	-86.184	-51.181	-13.246	25.543	64.827	104.371	144.026	183.702	223.325	262.852	302.272	341.56	380.712
OC(CC=CBr)	7793	151.003	C4H7BrO	4-bromobut-3-en-1-ol	13	6	InChI=1S/C4H7BrO/c5-3-1-2-4-6/h1,3,6H,2,4H2	InChIKey=HWSVHRDXHIRTMJ-UHFFFAOYSA-N	191.63	Pred	-12.28	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-56.086	-55.514	-22.958	12.212	48.056	84.289	120.72	157.226	193.723	230.151	266.481	302.686	338.757	374.685
OC(C)(C=CBr)	7794	151.003	C4H7BrO	4-bromobut-3-en-2-ol	13	6	InChI=1S/C4H7BrO/c1-4(6)2-3-5/h2-4,6H,1H3	InChIKey=WQEPRWPPMOXXNC-UHFFFAOYSA-N	172.45	Pred	-25.37	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-66.202	-65.613	-32.316	3.509	39.953	76.747	113.718	150.741	187.747	224.67	261.49	298.185	334.737	371.146
CC(CCBr)=O	7795	151.003	C4H7BrO	4-bromobutan-2-one	13	6	InChI=1S/C4H7BrO/c1-4(6)2-3-5/h2-3H2,1H3	InChIKey=HVVXCLMUSGOZNO-UHFFFAOYSA-N	147.04	Pred	-28.2	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-137.125	-136.566	-104.517	-69.807	-34.391	1.423	37.445	73.546	109.642	145.666	181.586	217.386	253.057	288.576
O=CCCCBr	7796	151.003	C4H7BrO	4-bromobutanal	13	6	InChI=1S/C4H7BrO/c5-3-1-2-4-6/h4H,1-3H2	InChIKey=GMZBZKVJMOEKGM-UHFFFAOYSA-N	159.79	Pred	-28.44	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-95.36	-94.774	-61.445	-25.373	11.461	48.729	86.23	123.821	161.425	198.973	236.425	273.753	310.962	348.025
OC(Br)C(C1)(C1)	7797	151.003	C4H7BrO	bromo(cyclopropyl)methanol	13	6	InChI=1S/C4H7BrO/c5-4(6)3-1-2-3/h3-4,6H,1-2H2	InChIKey=AKGNCCFKMGNGKU-UHFFFAOYSA-N	169.53	Pred	-14.72	Pred	N		4	7	0	0	1	0	0	0	0	0	1	0	0	0	0	-39.204	-38.616	-5.089	31.108	67.999	105.275	142.737	180.267	217.78	255.218	292.548	329.753	366.826	403.746
NNC(Br)(C=C)	7798	151.007	C3H7BrN2	(1-bromoallyl)hydrazine	13	6	InChI=1S/C3H7BrN2/c1-2-3(4)6-5/h2-3,6H,1,5H2	InChIKey=AMAFKLGGPNMKBQ-UHFFFAOYSA-N	166.43	Pred	6.44	Pred	N		3	7	0	0	1	0	0	0	0	2	0	0	0	0	0	251.671	252.422	294.158	338.613	383.797	429.374	475.134	520.941	566.701	612.356	657.864	703.217	748.389	793.374
NNC(Br)(C1)(C1)	7799	151.007	C3H7BrN2	(1-bromocyclopropyl)hydrazine	13	6	InChI=1S/C3H7BrN2/c4-3(6-5)1-2-3/h6H,1-2,5H2	InChIKey=ACGFEDUJBJQFHS-UHFFFAOYSA-N	173.23	Pred	12.61	Pred	N		3	7	0	0	1	0	0	0	0	2	0	0	0	0	0	288.355	289.157	333.247	380.107	427.703	475.685	523.842	572.031	620.165	668.182	716.052	763.753	811.275	858.61
NNC(C(Br)=C)	7800	151.007	C3H7BrN2	(2-bromoallyl)hydrazine	13	6	InChI=1S/C3H7BrN2/c1-3(4)2-6-5/h6H,1-2,5H2	InChIKey=NFBOFZKMUUZTHN-UHFFFAOYSA-N	173.43	Pred	9.01	Pred	N		3	7	0	0	1	0	0	0	0	2	0	0	0	0	0	273.847	274.633	318.039	364.181	411.053	458.326	505.784	553.287	600.747	648.105	695.316	742.37	789.246	835.937
NNC(C1)(C1Br)	7801	151.007	C3H7BrN2	(2-bromocyclopropyl)hydrazine	13	6	InChI=1S/C3H7BrN2/c4-2-1-3(2)6-5/h2-3,6H,1,5H2	InChIKey=UFDPTSZFBUKGKD-UHFFFAOYSA-N	178.22	Pred	25.11	Pred	N		3	7	0	0	1	0	0	0	0	2	0	0	0	0	0	307.979	308.762	352.159	398.382	445.375	492.787	540.386	588.032	635.635	683.132	730.486	777.678	824.687	871.518
NNC(C=CBr)	7802	151.007	C3H7BrN2	(3-bromoallyl)hydrazine	13	6	InChI=1S/C3H7BrN2/c4-2-1-3-6-5/h1-2,6H,3,5H2	InChIKey=QVDXXDBEKYIOKF-UHFFFAOYSA-N	187.06	Pred	18.31	Pred	N		3	7	0	0	1	0	0	0	0	2	0	0	0	0	0	268.394	269.142	310.746	355.132	400.281	445.861	491.643	537.482	583.287	628.996	674.57	719.987	765.228	810.293
SC(C#C)Br	7803	151.021	C3H3BrS	1-bromoprop-2-yne-1-thiol	8	5	InChI=1S/C3H3BrS/c1-2-3(4)5/h1,3,5H	InChIKey=XJFSHZKOHRHPBS-UHFFFAOYSA-N	152.8	Pred	-22.9	Pred	N		3	3	0	0	1	0	0	0	0	0	0	0	1	0	0	225.7	225.671	227.701	232.249	237.336	242.769	248.432	255.355	267.273	279.167	291.022	302.84	314.615	326.343
BrCC1=CS1	7804	151.021	C3H3BrS	2-(bromomethyl)thiirene	8	5	InChI=1S/C3H3BrS/c4-1-3-2-5-3/h2H,1H2	InChIKey=MMCSAGBQMHIHPK-UHFFFAOYSA-N	153.86	Pred	-0.35	Pred	N		3	3	0	0	1	0	0	0	0	0	0	0	1	0	0	245.754	245.731	248.178	253.294	259.044	265.199	271.631	279.338	292.068	304.784	317.466	330.117	342.734	355.309
BrC(S1)=C1C	7805	151.021	C3H3BrS	2-bromo-3-methylthiirene	8	5	InChI=1S/C3H3BrS/c1-2-3(4)5-2/h1H3	InChIKey=YBNBNKFRNWWDRE-UHFFFAOYSA-N	151.97	Pred	5.36	Pred	N		3	3	0	0	1	0	0	0	0	0	0	0	1	0	0	243.785	243.762	246.065	250.977	256.5	262.423	268.621	276.097	288.594	301.076	313.534	325.954	338.336	350.692
SC(C#CBr)	7806	151.021	C3H3BrS	3-bromoprop-2-yne-1-thiol	8	5	InChI=1S/C3H3BrS/c4-2-1-3-5/h5H,3H2	InChIKey=SHYQORXKKSCPIB-UHFFFAOYSA-N	173.79	Pred	20.29	Pred	N		3	3	0	0	1	0	0	0	0	0	0	0	1	0	0	244.2	244.167	246.207	250.785	255.933	261.449	267.216	274.249	286.295	298.32	310.311	322.272	334.193	346.072
CC(C)(CBr)C	7807	151.047	C5H11Br	1-bromo-2,2-dimethylpropane	17	6	InChI=1S/C5H11Br/c1-5(2,3)4-6/h4H2,1-3H3	InChIKey=CQWYAXCOVZKLHY-UHFFFAOYSA-N	106	Exp	-59.47	Pred	N		5	11	0	0	1	0	0	0	0	0	0	0	0	0	0	7.624	8.543	58.847	112.428	167.081	222.359	277.945	333.661	389.372	444.985	500.443	555.72	610.798	665.654
CC(CC)CBr	7808	151.047	C5H11Br	1-bromo-2-methylbutane	17	6	InChI=1S/C5H11Br/c1-3-5(2)4-6/h5H,3-4H2,1-2H3	InChIKey=XKVLZBNEPALHIO-UHFFFAOYSA-N	121.6	Exp	-65.43	Pred	Y	(Kladi et al. 2004)	5	11	0	0	1	0	0	0	0	0	0	0	0	0	0	2.348	3.205	50.666	101.547	153.606	206.357	259.478	312.763	366.071	419.303	472.398	525.322	578.058	630.581
CC(CCBr)C	7809	151.047	C5H11Br	1-bromo-3-methylbutane	17	6	InChI=1S/C5H11Br/c1-5(2)3-4-6/h5H,3-4H2,1-2H3	InChIKey=YXZFFTJAHVMMLF-UHFFFAOYSA-N	120.4	Exp	-112	Exp	N		5	11	0	0	1	0	0	0	0	0	0	0	0	0	0	2.348	3.205	50.662	101.541	153.6	206.35	259.467	312.751	366.058	419.291	472.385	525.315	578.047	630.566
CCCCCBr	7810	151.047	C5H11Br	1-bromopentane	17	6	InChI=1S/C5H11Br/c1-2-3-4-5-6/h2-5H2,1H3	InChIKey=YZWKKMVJZFACSU-UHFFFAOYSA-N	129.8	Exp	-95	Exp	Y	(Gribble 2003)	5	11	0	0	1	0	0	0	0	0	0	0	0	0	0	-6.578	-5.757	40.025	89.304	139.816	191.053	242.686	294.504	346.355	398.144	449.803	501.299	552.61	603.712
BrC(C)(CC)C	7811	151.047	C5H11Br	2-bromo-2-methylbutane	17	6	InChI=1S/C5H11Br/c1-4-5(2,3)6/h4H2,1-3H3	InChIKey=JOUWCKCVTDSMHF-UHFFFAOYSA-N	108	Exp	-59.47	Pred	N		5	11	0	0	1	0	0	0	0	0	0	0	0	0	0	7.624	8.542	58.846	112.443	167.13	222.46	278.118	333.916	389.714	445.434	500.997	556.381	611.572	666.548
CC(C(C)Br)C	7812	151.047	C5H11Br	2-bromo-3-methylbutane	17	6	InChI=1S/C5H11Br/c1-4(2)5(3)6/h4-5H,1-3H3	InChIKey=BLGVDCMNIAOLHA-UHFFFAOYSA-N	97.03	Pred	-77.13	Pred	N		5	11	0	0	1	0	0	0	0	0	0	0	0	0	0	-0.095	0.783	49.143	100.847	153.687	207.187	261.031	315.03	369.036	422.962	476.744	530.354	583.766	636.966
CCCC(C)Br	7813	151.047	C5H11Br	2-bromopentane	17	6	InChI=1S/C5H11Br/c1-3-4-5(2)6/h5H,3-4H2,1-2H3	InChIKey=LGAJYTCRJPCZRJ-UHFFFAOYSA-N	117.4	Exp	-95.5	Exp	N		5	11	0	0	1	0	0	0	0	0	0	0	0	0	0	2.348	3.208	50.66	101.539	153.595	206.348	259.47	312.759	366.075	419.323	472.429	525.364	578.116	630.65
CCC(CC)Br	7814	151.047	C5H11Br	3-bromopentane	17	6	InChI=1S/C5H11Br/c1-3-5(6)4-2/h5H,3-4H2,1-2H3	InChIKey=VTOQFOCYBTVOJZ-UHFFFAOYSA-N	118.6	Exp	-126.2	Exp	N		5	11	0	0	1	0	0	0	0	0	0	0	0	0	0	4.559	5.446	54.221	106.422	159.807	213.886	268.337	322.957	377.599	432.169	486.602	540.867	594.939	648.803
ClC(Cl)(P)Cl	7818	151.351	CH2Cl3P	(trichloromethyl)phosphane	7	5	InChI=1S/CH2Cl3P/c2-1(3,4)5/h5H2	InChIKey=NYOFJAZWVKPEFD-UHFFFAOYSA-N	103.34	Pred	-50.95	Pred	N		1	2	0	0	0	3	0	0	0	0	0	1	0	0	0	23.997	24.335	41.549	59.009	76.547	94.082	111.587	129.029	146.4	163.7	181.999	204.357	226.87	249.104
C(F)(C(Cl)(Cl)Cl)	7819	151.386	C2H2Cl3F	1,1,1-trichloro-2-fluoroethane	8	6	InChI=1S/C2H2Cl3F/c3-2(4,5)1-6/h1H2	InChIKey=ZXUJWPHOPHHZLR-UHFFFAOYSA-N	68.11	Pred	-70.99	Pred	N		2	2	0	0	0	3	1	0	0	0	0	0	0	0	0	-234.311	-233.859	-210.964	-187.866	-164.695	-141.52	-118.399	-95.347	-72.389	-49.517	-26.75	-4.077	18.498	40.976
C(Cl)(C(Cl)(Cl)F)	7820	151.386	C2H2Cl3F	1,1,2-trichloro-1-fluoroethane	8	6	InChI=1S/C2H2Cl3F/c3-1-2(4,5)6/h1H2	InChIKey=ZKVMMSGRDBQIOQ-UHFFFAOYSA-N	88	Exp	-140	Exp	N		2	2	0	0	0	3	1	0	0	0	0	0	0	0	0	-234.328	-233.643	-199.11	-164.36	-129.544	-94.729	-59.971	-25.284	9.313	43.813	78.215	112.516	146.719	180.825
C(Cl)(Cl)(C(Cl)F)	7821	151.386	C2H2Cl3F	1,1,2-trichloro-2-fluoroethane	8	6	InChI=1S/C2H2Cl3F/c3-1(4)2(5)6/h1-2H	InChIKey=ORMSTDJYMPIZAO-UHFFFAOYSA-N	102	Exp	-76.98	Pred	N		2	2	0	0	0	3	1	0	0	0	0	0	0	0	0	-269.83	-269.371	-246.11	-222.596	-198.98	-175.351	-151.761	-128.242	-104.813	-81.467	-58.223	-35.078	-12.03	10.926
SC(Cl)(Cl)Cl	7822	151.429	CHCl3S	trichloromethanethiol	6	5	InChI=1S/CHCl3S/c2-1(3,4)5/h5H	InChIKey=ILSVYQNRDXIWLK-UHFFFAOYSA-N	147.5	Exp	-42.01	Pred	N		1	1	0	0	0	3	0	0	0	0	0	0	1	0	0	-25.884	-25.685	-15.574	-4.816	6.178	17.279	28.435	40.691	57.835	74.862	91.778	108.6	125.326	141.966
C#CI	7824	151.934	C2HI	iodoethyne	4	3	InChI=1S/C2HI/c1-2-3/h1H	InChIKey=JCIVIRQSXLTMEF-UHFFFAOYSA-N	97.46	Pred	-56.29	Pred	N		2	1	0	0	0	0	0	0	1	0	0	0	0	0	0	260.679	260.426	248.248	240.145	234.794	229.481	224.222	219.006	213.833	208.704	203.607	198.544	193.513	188.515
NC(Br)(F)(C#C)	7825	151.966	C3H3BrFN	1-bromo-1-fluoroprop-2-yn-1-amine	9	6	InChI=1S/C3H3BrFN/c1-2-3(4,5)6/h1H,6H2	InChIKey=DPUVLHCTNDYDPI-UHFFFAOYSA-N	127.8	Pred	2.21	Pred	N		3	3	0	0	1	0	1	0	0	1	0	0	0	0	0	95.12	95.425	113.95	134.241	154.672	175.178	195.702	216.211	236.687	257.104	277.451	297.736	317.958	338.098
NC(Br)(C#CF)	7826	151.966	C3H3BrFN	1-bromo-3-fluoroprop-2-yn-1-amine	9	6	InChI=1S/C3H3BrFN/c4-3(6)1-2-5/h3H,6H2	InChIKey=URIWVMBNYDZXBG-UHFFFAOYSA-N	145.2	Pred	28.14	Pred	N		3	3	0	0	1	0	1	0	0	1	0	0	0	0	0	143.542	143.834	161.811	181.608	201.604	221.719	241.888	262.06	282.224	302.345	322.42	342.43	362.38	382.267
BrC(F)C1=CN1	7827	151.966	C3H3BrFN	2-(bromofluoromethyl)-1H-azirine	9	6	InChI=1S/C3H3BrFN/c4-3(5)2-1-6-2/h1,3,6H	InChIKey=LFOUPYCNTMKVQI-UHFFFAOYSA-N	139.44	Pred	2.02	Pred	N		3	3	0	0	1	0	1	0	0	1	0	0	0	0	0	237.311	237.614	256.266	276.888	297.782	318.815	339.908	361.005	382.081	403.105	424.065	444.954	465.774	486.523
FC(N1)=C1CBr	7828	151.966	C3H3BrFN	2-(bromomethyl)-3-fluoro-1H-azirine	9	6	InChI=1S/C3H3BrFN/c4-1-2-3(5)6-2/h6H,1H2	InChIKey=LOCNULXSHHKHTQ-UHFFFAOYSA-N	150.95	Pred	19.14	Pred	N		3	3	0	0	1	0	1	0	0	1	0	0	0	0	0	258.003	258.292	276.292	296.246	316.469	336.834	357.264	377.705	398.126	418.504	438.815	459.065	479.251	499.358
BrC(N1)=C1CF	7829	151.966	C3H3BrFN	2-bromo-3-(fluoromethyl)-1H-azirine	9	6	InChI=1S/C3H3BrFN/c4-3-2(1-5)6-3/h6H,1H2	InChIKey=RTOWCMGINISWJQ-UHFFFAOYSA-N	150.95	Pred	19.14	Pred	N		3	3	0	0	1	0	1	0	0	1	0	0	0	0	0	256.835	257.123	275.043	294.947	315.14	335.5	355.93	376.379	396.815	417.204	437.534	457.804	478.004	498.126
NC(F)(C#CBr)	7830	151.966	C3H3BrFN	3-bromo-1-fluoroprop-2-yn-1-amine	9	6	InChI=1S/C3H3BrFN/c4-2-1-3(5)6/h3H,6H2	InChIKey=JHKXKQYQBXBYCT-UHFFFAOYSA-N	145.2	Pred	28.14	Pred	N		3	3	0	0	1	0	1	0	0	1	0	0	0	0	0	135.581	135.871	153.945	173.895	194.081	214.395	234.774	255.171	275.549	295.899	316.189	336.416	356.586	376.691
BrCON1CC1	7842	151.991	C3H6BrNO	1-(bromomethoxy)aziridine	12	6	InChI=1S/C3H6BrNO/c4-3-6-5-1-2-5/h1-3H2	InChIKey=JVSSBGFPNPMYIT-UHFFFAOYSA-N	140.66	Pred	-2.38	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	179.652	180.292	216.332	254.967	294.203	333.754	373.422	413.095	452.711	492.211	531.57	570.778	609.825	648.7
BrCN1CCO1	7843	151.991	C3H6BrNO	2-(bromomethyl)-1,2-oxazetidine	12	6	InChI=1S/C3H6BrNO/c4-3-5-1-2-6-5/h1-3H2	InChIKey=CFSFEVBNEGBPIK-UHFFFAOYSA-N	147.86	Pred	0.13	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	155.563	156.234	193.804	234.081	275.03	316.336	357.784	399.265	440.69	482.019	523.209	564.245	605.134	645.856
BrC1N(OC)C1	7844	151.991	C3H6BrNO	2-bromo-1-methoxyaziridine	12	6	InChI=1S/C3H6BrNO/c1-6-5-2-3(5)4/h3H,2H2,1H3	InChIKey=AVPINLLIZCPUCM-UHFFFAOYSA-N	134.12	Pred	-6.41	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	184.614	185.253	221.141	259.558	298.543	337.819	377.203	416.577	455.892	495.077	534.127	573.016	611.746	650.307
BrC1N(O)CC1	7845	151.991	C3H6BrNO	2-bromoazetidin-1-ol	12	6	InChI=1S/C3H6BrNO/c4-3-1-2-5(3)6/h3,6H,1-2H2	InChIKey=RNVRBLCHDRKQBB-UHFFFAOYSA-N	262.78	Pred	53.69	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	105.182	105.865	143.982	184.713	226.057	267.709	309.495	351.288	393.018	434.644	476.13	517.465	558.643	599.652
BrCC(NC)=O	7846	151.991	C3H6BrNO	2-bromo-N-methylacetamide	12	6	InChI=1S/C3H6BrNO/c1-5-3(6)2-4/h2H2,1H3,(H,5,6)	InChIKey=LBVZINOLAFTARU-UHFFFAOYSA-N	252.63	Pred	56.37	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	-97.683	-97.046	-61.334	-23.13	15.651	54.745	93.969	133.212	172.406	211.5	250.457	289.277	327.938	366.445
BrC(C(N)=O)C	7847	151.991	C3H6BrNO	2-bromopropanamide	12	6	InChI=1S/C3H6BrNO/c1-2(4)3(5)6/h2H,1H3,(H2,5,6)	InChIKey=AUHYZQCEIVEMFH-UHFFFAOYSA-N	247.53	Pred	55.73	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	-127.781	-127.138	-91.087	-52.591	-13.559	25.759	65.187	104.623	144.003	183.283	222.422	261.42	300.262	338.937
CN1C(Br)CO1	7848	151.991	C3H6BrNO	3-bromo-2-methyl-1,2-oxazetidine	12	6	InChI=1S/C3H6BrNO/c1-5-3(4)2-6-5/h3H,2H2,1H3	InChIKey=CDBRTFUOYQLKIN-UHFFFAOYSA-N	141.4	Pred	-3.87	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	155.041	155.724	193.81	234.522	275.86	317.523	359.308	401.113	442.852	484.484	525.98	567.316	608.49	649.502
BrC1CN(O)C1	7849	151.991	C3H6BrNO	3-bromoazetidin-1-ol	12	6	InChI=1S/C3H6BrNO/c4-3-1-5(6)2-3/h3,6H,1-2H2	InChIKey=FBWFKVUGNRALPL-UHFFFAOYSA-N	262.78	Pred	53.69	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	110.621	111.306	149.439	190.19	231.566	273.252	315.07	356.901	398.67	440.336	481.862	523.237	564.457	605.513
BrC1NOCC1	7850	151.991	C3H6BrNO	3-bromoisoxazolidine	12	6	InChI=1S/C3H6BrNO/c4-3-1-2-6-5-3/h3,5H,1-2H2	InChIKey=OETQXPMPOXDSTH-UHFFFAOYSA-N	174.76	Pred	20.54	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	54.099	54.782	93.08	134.152	175.956	218.145	260.512	302.926	345.304	387.593	429.761	471.784	513.655	555.369
BrCCC(N)=O	7851	151.991	C3H6BrNO	3-bromopropanamide	12	6	InChI=1S/C3H6BrNO/c4-2-1-3(5)6/h1-2H2,(H2,5,6)	InChIKey=DBIVLAVBOICUQX-UHFFFAOYSA-N	257.99	Pred	64.06	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	-129.538	-128.888	-92.438	-53.49	-13.968	25.865	65.82	105.801	145.732	185.56	225.259	264.822	304.223	343.471
CN1CC(Br)O1	7852	151.991	C3H6BrNO	4-bromo-2-methyl-1,2-oxazetidine	12	6	InChI=1S/C3H6BrNO/c1-5-2-3(4)6-5/h3H,2H2,1H3	InChIKey=IWVDVMRCOVCPKK-UHFFFAOYSA-N	141.4	Pred	-3.87	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	154.604	155.275	192.711	232.784	273.483	314.512	355.673	396.842	437.957	478.958	519.825	560.537	601.094	641.481
BrC1CNOC1	7853	151.991	C3H6BrNO	4-bromoisoxazolidine	12	6	InChI=1S/C3H6BrNO/c4-3-1-5-6-2-3/h3,5H,1-2H2	InChIKey=FYWRPVZPVYZQOW-UHFFFAOYSA-N	174.76	Pred	20.54	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	78.798	79.473	117.343	158.014	199.432	241.255	283.263	325.324	367.361	409.305	451.128	492.814	534.351	575.732
BrC1ONCC1	7854	151.991	C3H6BrNO	5-bromoisoxazolidine	12	6	InChI=1S/C3H6BrNO/c4-3-1-2-5-6-3/h3,5H,1-2H2	InChIKey=IJBAWPMPBJASQO-UHFFFAOYSA-N	174.76	Pred	20.54	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	52.719	53.413	92.247	133.877	176.247	219.012	261.96	304.963	347.928	390.81	433.569	476.185	518.656	560.967
BrC(C=C)NO	7855	151.991	C3H6BrNO	N-(1-bromoallyl)hydroxylamine	12	6	InChI=1S/C3H6BrNO/c1-2-3(4)5-6/h2-3,5-6H,1H2	InChIKey=ZMWUKHGMAOXTJR-UHFFFAOYSA-N	204.02	Pred	6.2	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	94.951	95.598	131.968	170.786	210.154	249.807	289.582	329.372	369.104	408.733	448.23	487.582	526.786	565.819
CN(O)C(Br)=C	7856	151.991	C3H6BrNO	N-(1-bromovinyl)-N-methylhydroxylamine	12	6	InChI=1S/C3H6BrNO/c1-3(4)5(2)6/h6H,1H2,2H3	InChIKey=LWUJFIQMFFJRGJ-UHFFFAOYSA-N	253.95	Pred	34.28	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	91.645	92.292	128.365	166.794	205.699	244.842	284.069	323.278	362.419	401.434	440.306	479.027	517.581	555.966
BrC(NOC)=C	7857	151.991	C3H6BrNO	N-(1-bromovinyl)-O-methylhydroxylamine	12	6	InChI=1S/C3H6BrNO/c1-3(4)5-6-2/h5H,1H2,2H3	InChIKey=ZZTJBUNSYPHNCR-UHFFFAOYSA-N	138.26	Pred	-31.78	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	115.694	116.333	152.141	190.361	229.108	268.115	307.227	346.331	385.37	424.29	463.073	501.708	540.174	578.483
BrC(CNO)=C	7858	151.991	C3H6BrNO	N-(2-bromoallyl)hydroxylamine	12	6	InChI=1S/C3H6BrNO/c1-3(4)2-5-6/h5-6H,1-2H2	InChIKey=GAUFGBNWOLVATR-UHFFFAOYSA-N	210.48	Pred	8.6	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	91.346	91.981	127.627	165.737	204.395	243.349	282.42	321.504	360.537	399.464	438.258	476.905	515.4	553.738
BrC=CN(O)C	7859	151.991	C3H6BrNO	N-(2-bromovinyl)-N-methylhydroxylamine	12	6	InChI=1S/C3H6BrNO/c1-5(6)3-2-4/h2-3,6H,1H3	InChIKey=YRZQTDRXKUDOPW-UHFFFAOYSA-N	265.09	Pred	42.85	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	96.778	97.417	133.095	171.181	209.777	248.639	287.601	326.563	365.456	404.238	442.883	481.372	519.704	557.871
BrC=CNOC	7860	151.991	C3H6BrNO	N-(2-bromovinyl)-O-methylhydroxylamine	12	6	InChI=1S/C3H6BrNO/c1-6-5-3-2-4/h2-3,5H,1H3	InChIKey=YQQZXDCNKCZHQK-UHFFFAOYSA-N	152.84	Pred	-22.2	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	119.269	119.903	155.461	193.494	232.087	270.968	309.979	348.994	387.954	426.811	465.525	504.098	542.512	580.766
CC(NCBr)=O	7861	151.991	C3H6BrNO	N-(bromomethyl)acetamide	12	6	InChI=1S/C3H6BrNO/c1-3(6)5-2-4/h2H2,1H3,(H,5,6)	InChIKey=JSZJAUWFAFGOET-UHFFFAOYSA-N	252.63	Pred	56.37	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	-120.354	-119.718	-84.021	-45.861	-7.152	31.853	70.974	110.104	149.183	188.152	226.986	265.669	304.204	342.568
BrCN(O)C=C	7862	151.991	C3H6BrNO	N-(bromomethyl)-N-vinylhydroxylamine	12	6	InChI=1S/C3H6BrNO/c1-2-5(6)3-4/h2,6H,1,3H2	InChIKey=SIXPACRZHTXPPH-UHFFFAOYSA-N	258.63	Pred	42.63	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	95.778	96.418	132.398	170.81	209.751	248.961	288.27	327.575	366.82	405.945	444.936	483.77	522.453	560.959
BrCNOC=C	7863	151.991	C3H6BrNO	N-(bromomethyl)-O-vinylhydroxylamine	12	6	InChI=1S/C3H6BrNO/c1-2-6-5-3-4/h2,5H,1,3H2	InChIKey=AGIGBPOQRCGOOQ-UHFFFAOYSA-N	144.38	Pred	-23.01	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	119.45	120.091	156.15	194.735	233.904	273.386	313.001	352.627	392.201	431.679	471.018	510.212	549.253	588.131
NOC(C=C)Br	7864	151.991	C3H6BrNO	O-(1-bromoallyl)hydroxylamine	12	6	InChI=1S/C3H6BrNO/c1-2-3(4)6-5/h2-3H,1,5H2	InChIKey=MXKMOXJGYFXHSD-UHFFFAOYSA-N	148.36	Pred	-14.05	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	105.131	105.774	141.846	180.379	219.471	258.863	298.378	337.91	377.387	416.761	456.009	495.113	534.064	572.851
CNOC(Br)=C	7865	151.991	C3H6BrNO	O-(1-bromovinyl)-N-methylhydroxylamine	12	6	InChI=1S/C3H6BrNO/c1-3(4)6-5-2/h5H,1H2,2H3	InChIKey=XLEJNVARIXITDS-UHFFFAOYSA-N	138.26	Pred	-31.78	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	120.946	121.585	157.283	195.431	234.108	273.069	312.136	351.206	390.223	429.122	467.886	506.496	544.957	583.246
NOCC(Br)=C	7866	151.991	C3H6BrNO	O-(2-bromoallyl)hydroxylamine	12	6	InChI=1S/C3H6BrNO/c1-3(4)2-6-5/h1-2,5H2	InChIKey=PJBYTQTXQOJFTR-UHFFFAOYSA-N	155.61	Pred	-11.41	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	119.052	119.67	154.594	191.972	229.901	268.123	306.47	344.829	383.137	421.341	459.408	497.338	535.111	572.716
CNOC=CBr	7867	151.991	C3H6BrNO	O-(2-bromovinyl)-N-methylhydroxylamine	12	6	InChI=1S/C3H6BrNO/c1-5-6-3-2-4/h2-3,5H,1H3	InChIKey=YTEREDYODYDAFF-UHFFFAOYSA-N	152.84	Pred	-22.2	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	119.935	120.564	155.856	193.644	232.015	270.693	309.497	348.326	387.097	425.769	464.312	502.702	540.938	579.015
NOCC=CBr	7868	151.991	C3H6BrNO	O-(3-bromoallyl)hydroxylamine	12	6	InChI=1S/C3H6BrNO/c4-2-1-3-6-5/h1-2H,3,5H2	InChIKey=RUYIQFZGZHHJRC-UHFFFAOYSA-N	169.73	Pred	-1.97	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	117.147	117.772	152.968	190.647	228.907	267.48	306.187	344.92	383.606	422.199	460.657	498.98	537.153	575.162
C=CNOCBr	7869	151.991	C3H6BrNO	O-(bromomethyl)-N-vinylhydroxylamine	12	6	InChI=1S/C3H6BrNO/c1-2-5-6-3-4/h2,5H,1,3H2	InChIKey=DPSHQDRMGZKXBW-UHFFFAOYSA-N	144.38	Pred	-23.01	Pred	N		3	6	0	0	1	0	0	0	0	1	1	0	0	0	0	118.528	119.152	154.331	192.012	230.261	268.807	307.476	346.156	384.773	423.291	461.67	499.902	537.977	575.886
NC(C(C)C)Br	7870	152.035	C4H10BrN	1-bromo-2-methylpropan-1-amine	16	6	InChI=1S/C4H10BrN/c1-3(2)4(5)6/h3-4H,6H2,1-2H3	InChIKey=WZEZJVUKBGDQKK-UHFFFAOYSA-N	135.67	Pred	-29.85	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	34.13	35.08	87.006	142.092	198.17	254.793	311.686	368.663	425.604	482.429	539.075	595.525	651.758	707.767
NC(C)(CBr)C	7871	152.035	C4H10BrN	1-bromo-2-methylpropan-2-amine	16	6	InChI=1S/C4H10BrN/c1-4(2,6)3-5/h3,6H2,1-2H3	InChIKey=NONIANXHVMHSLE-UHFFFAOYSA-N	140.32	Pred	-12.28	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	57.979	58.939	111.409	166.995	223.53	280.585	337.883	395.256	452.573	509.766	566.775	623.582	680.165	736.514
NC(CCC)Br	7872	152.035	C4H10BrN	1-bromobutan-1-amine	16	6	InChI=1S/C4H10BrN/c1-2-3-4(5)6/h4H,2-3,6H2,1H3	InChIKey=SLENVLYNQSIDDT-UHFFFAOYSA-N	149.15	Pred	-18.42	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	30.427	31.359	82.502	136.878	192.301	248.31	304.615	361.021	417.396	473.67	529.773	585.689	641.389	696.866
NC(CC)CBr	7873	152.035	C4H10BrN	1-bromobutan-2-amine	16	6	InChI=1S/C4H10BrN/c1-2-4(6)3-5/h4H,2-3,6H2,1H3	InChIKey=ZCYBVLZJPVXKAV-UHFFFAOYSA-N	149.15	Pred	-18.42	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	64.642	65.58	116.952	171.574	227.245	283.509	340.057	396.714	453.344	509.867	566.224	622.384	678.335	734.058
CN(C(C)Br)C	7874	152.035	C4H10BrN	1-bromo-N,N-dimethylethan-1-amine	16	6	InChI=1S/C4H10BrN/c1-4(5)6(2)3/h4H,1-3H3	InChIKey=OGTSMTKQWJXVEN-UHFFFAOYSA-N	110.76	Pred	-55.02	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	82.134	83.084	134.836	189.797	245.777	302.323	359.144	416.055	472.927	529.678	586.248	642.624	698.776	754.692
CCNC(C)Br	7875	152.035	C4H10BrN	1-bromo-N-ethylethan-1-amine	16	6	InChI=1S/C4H10BrN/c1-3-6-4(2)5/h4,6H,3H2,1-2H3	InChIKey=YFJCRTHHDBDPEI-UHFFFAOYSA-N	131.59	Pred	-38.84	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	43.882	44.812	95.662	149.749	204.874	260.582	316.576	372.668	428.731	484.68	540.459	596.039	651.411	706.544
CNC(CC)Br	7876	152.035	C4H10BrN	1-bromo-N-methylpropan-1-amine	16	6	InChI=1S/C4H10BrN/c1-3-4(5)6-2/h4,6H,3H2,1-2H3	InChIKey=FDLWKDAOQGQBDF-UHFFFAOYSA-N	131.59	Pred	-38.84	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	82.788	83.732	135.33	190.203	246.141	302.674	359.499	416.433	473.339	530.132	586.762	643.195	699.413	755.402
CNC(CBr)C	7877	152.035	C4H10BrN	1-bromo-N-methylpropan-2-amine	16	6	InChI=1S/C4H10BrN/c1-4(3-5)6-2/h4,6H,3H2,1-2H3	InChIKey=HHVFEEDHYACWJD-UHFFFAOYSA-N	131.59	Pred	-38.84	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	81.942	82.882	134.29	188.973	244.712	301.044	357.665	414.392	471.096	527.686	584.104	640.33	696.339	752.12
NCC(C)(C)Br	7878	152.035	C4H10BrN	2-bromo-2-methylpropan-1-amine	16	6	InChI=1S/C4H10BrN/c1-4(2,5)3-6/h3,6H2,1-2H3	InChIKey=SDVZYNVSZLYGTL-UHFFFAOYSA-N	140.32	Pred	-12.28	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	63.057	64.01	116.034	171.183	227.301	283.961	340.877	397.876	454.831	511.665	568.323	624.778	681.016	737.023
NCC(CC)Br	7879	152.035	C4H10BrN	2-bromobutan-1-amine	16	6	InChI=1S/C4H10BrN/c1-2-4(5)3-6/h4H,2-3,6H2,1H3	InChIKey=ZIMSTBRANRBJKI-UHFFFAOYSA-N	149.15	Pred	-18.42	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	70.043	70.955	120.75	173.77	227.825	282.468	337.4	392.432	447.438	502.335	557.059	611.599	665.92	720.011
NC(C)(CC)Br	7880	152.035	C4H10BrN	2-bromobutan-2-amine	16	6	InChI=1S/C4H10BrN/c1-3-4(2,5)6/h3,6H2,1-2H3	InChIKey=IKYPLULGXLLAMQ-UHFFFAOYSA-N	140.32	Pred	-12.28	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	22.211	23.162	75.001	129.937	185.814	242.211	298.858	355.575	412.246	468.79	525.156	581.316	637.257	692.968
CN(CCBr)C	7881	152.035	C4H10BrN	2-bromo-N,N-dimethylethan-1-amine	16	6	InChI=1S/C4H10BrN/c1-6(2)4-3-5/h3-4H2,1-2H3	InChIKey=LVCHXPHUKPLVRQ-UHFFFAOYSA-N	124.83	Pred	-43.41	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	105.048	105.969	156.589	210.496	265.481	321.066	376.95	432.94	488.901	544.75	600.423	655.906	711.173	766.211
CCNCCBr	7882	152.035	C4H10BrN	2-bromo-N-ethylethan-1-amine	16	6	InChI=1S/C4H10BrN/c1-2-6-4-3-5/h6H,2-4H2,1H3	InChIKey=WDJFFVCOSRUERU-UHFFFAOYSA-N	145.18	Pred	-27.38	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	88.846	89.77	140.524	194.629	249.847	305.695	361.862	418.149	474.421	530.593	586.601	642.421	698.031	753.418
CNCC(C)Br	7883	152.035	C4H10BrN	2-bromo-N-methylpropan-1-amine	16	6	InChI=1S/C4H10BrN/c1-4(5)3-6-2/h4,6H,3H2,1-2H3	InChIKey=KWBUVWFIMOHGCZ-UHFFFAOYSA-N	131.59	Pred	-38.84	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	83.386	84.312	134.995	188.958	243.99	299.628	355.57	411.614	467.642	523.558	579.31	634.868	690.217	745.333
CNC(C)(C)Br	7884	152.035	C4H10BrN	2-bromo-N-methylpropan-2-amine	16	6	InChI=1S/C4H10BrN/c1-4(2,5)6-3/h6H,1-3H3	InChIKey=PEDNVXFURAUHIY-UHFFFAOYSA-N	122.48	Pred	-32.79	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	59.277	60.232	112.298	167.503	223.669	280.379	337.337	394.378	451.364	508.226	564.914	621.392	677.649	733.675
NCC(CBr)C	7885	152.035	C4H10BrN	3-bromo-2-methylpropan-1-amine	16	6	InChI=1S/C4H10BrN/c1-4(2-5)3-6/h4H,2-3,6H2,1H3	InChIKey=JHKIYQIGPGGIMG-UHFFFAOYSA-N	149.15	Pred	-18.42	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	70.142	71.08	122.489	177.163	232.888	289.219	345.837	402.567	459.271	515.872	572.308	628.544	684.577	740.38
NCCC(C)Br	7886	152.035	C4H10BrN	3-bromobutan-1-amine	16	6	InChI=1S/C4H10BrN/c1-4(5)2-3-6/h4H,2-3,6H2,1H3	InChIKey=YCLCLQBXCBOFNA-UHFFFAOYSA-N	149.15	Pred	-18.42	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	66.294	67.23	118.501	173.038	228.629	284.82	341.307	397.902	454.478	510.943	567.244	623.355	679.254	734.929
NC(C(C)Br)C	7887	152.035	C4H10BrN	3-bromobutan-2-amine	16	6	InChI=1S/C4H10BrN/c1-3(5)4(2)6/h3-4H,6H2,1-2H3	InChIKey=INJIQMGWSVPZFJ-UHFFFAOYSA-N	135.67	Pred	-29.85	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	56.021	56.972	108.862	163.932	220.004	276.636	333.535	390.522	447.474	504.307	560.971	617.435	673.681	729.699
CNCCCBr	7888	152.035	C4H10BrN	3-bromo-N-methylpropan-1-amine	16	6	InChI=1S/C4H10BrN/c1-6-4-2-3-5/h6H,2-4H2,1H3	InChIKey=NZWJRYHLFNPHFU-UHFFFAOYSA-N	145.18	Pred	-27.38	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	90.378	91.305	141.931	195.924	251.035	306.791	362.868	419.07	475.262	531.356	587.29	643.029	698.567	753.879
NC(CCCBr)	7889	152.035	C4H10BrN	4-bromobutan-1-amine	16	6	InChI=1S/C4H10BrN/c5-3-1-2-4-6/h1-4,6H2	InChIKey=MVZBYZAIKPPGSW-UHFFFAOYSA-N	162.31	Pred	-7.07	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	72.519	73.442	124.045	177.986	233.036	288.718	344.717	400.841	456.956	512.97	568.833	624.504	679.971	735.211
NC(CCBr)C	7890	152.035	C4H10BrN	4-bromobutan-2-amine	16	6	InChI=1S/C4H10BrN/c1-4(6)2-3-5/h4H,2-3,6H2,1H3	InChIKey=OKRCTNSULKABMB-UHFFFAOYSA-N	149.15	Pred	-18.42	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	64.829	65.77	117.28	172.041	227.854	284.252	340.944	397.738	454.506	511.166	567.655	623.957	680.041	735.905
CN(CC)CBr	7891	152.035	C4H10BrN	N-(bromomethyl)-N-methylethanamine	16	6	InChI=1S/C4H10BrN/c1-3-6(2)4-5/h3-4H2,1-2H3	InChIKey=NEQPWYMSFAWJDT-UHFFFAOYSA-N	124.83	Pred	-43.41	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	90.348	91.272	141.87	195.741	250.667	306.186	361.999	417.91	473.787	529.556	585.147	640.545	695.723	750.673
BrCNCCC	7892	152.035	C4H10BrN	N-(bromomethyl)propan-1-amine	16	6	InChI=1S/C4H10BrN/c1-2-3-6-4-5/h6H,2-4H2,1H3	InChIKey=JTBIWYGQFLNQJO-UHFFFAOYSA-N	145.18	Pred	-27.38	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	52.927	53.842	104.019	157.523	212.121	267.343	322.879	378.527	434.161	489.694	545.066	600.246	655.215	709.959
BrCNC(C)C	7893	152.035	C4H10BrN	N-(bromomethyl)propan-2-amine	16	6	InChI=1S/C4H10BrN/c1-4(2)6-3-5/h4,6H,3H2,1-2H3	InChIKey=MNKDGJTZTVHCDA-UHFFFAOYSA-N	131.59	Pred	-38.84	Pred	N		4	10	0	0	1	0	0	0	0	1	0	0	0	0	0	39.662	40.553	89.403	141.492	194.613	248.319	302.303	356.383	410.435	464.366	518.134	571.7	625.052	678.177
O=PC(Br)=C	7903	152.915	C2H2BrOP	(1-bromovinyl)(oxo)phosphane	7	5	InChI=1S/C2H2BrOP/c1-2(3)5-4/h1H2	InChIKey=AGIFHHCUCDOMGS-UHFFFAOYSA-N	151.87	Pred	-37.7	Pred	N		2	2	0	0	1	0	0	0	0	0	1	1	0	0	0	-183.173	-183.118	-176.789	-168.899	-161.145	-153.617	-146.373	-139.438	-132.826	-126.539	-119.501	-108.638	-97.861	-87.58
O=PC=CBr	7904	152.915	C2H2BrOP	(2-bromovinyl)(oxo)phosphane	7	5	InChI=1S/C2H2BrOP/c3-1-2-5-4/h1-2H	InChIKey=TWHZIOSKNZNOMY-UHFFFAOYSA-N	166.09	Pred	-28.22	Pred	N		2	2	0	0	1	0	0	0	0	0	1	1	0	0	0	-182.571	-182.514	-176.256	-168.392	-160.626	-153.072	-145.781	-138.802	-132.132	-125.781	-118.673	-107.746	-96.896	-86.541
OC(Br)(F)(C#C)	7906	152.95	C3H2BrFO	1-bromo-1-fluoroprop-2-yn-1-ol	8	6	InChI=1S/C3H2BrFO/c1-2-3(4,5)6/h1,6H	InChIKey=GSRGWISBMSCVFB-UHFFFAOYSA-N	134.72	Pred	-6.99	Pred	N		3	2	0	0	1	0	1	0	0	0	1	0	0	0	0	-130.599	-130.416	-118.142	-104.312	-90.461	-76.61	-62.774	-48.965	-35.194	-21.458	-7.772	5.869	19.468	33.023
OC(Br)(C#CF)	7907	152.95	C3H2BrFO	1-bromo-3-fluoroprop-2-yn-1-ol	8	6	InChI=1S/C3H2BrFO/c4-3(6)1-2-5/h3,6H	InChIKey=ABUCRJLULLKZNV-UHFFFAOYSA-N	162.08	Pred	21.85	Pred	N		3	2	0	0	1	0	1	0	0	0	1	0	0	0	0	-50.265	-50.095	-38.531	-25.379	-12.167	1.083	14.343	27.589	40.823	54.026	67.196	80.325	93.421	106.471
BrC(F)C1=CO1	7908	152.95	C3H2BrFO	2-(bromofluoromethyl)oxirene	8	6	InChI=1S/C3H2BrFO/c4-3(5)2-1-6-2/h1,3H	InChIKey=RNPNQLSZIFPFAD-UHFFFAOYSA-N	108.42	Pred	-46.26	Pred	N		3	2	0	0	1	0	1	0	0	0	1	0	0	0	0	46.814	46.982	58.682	72.056	85.525	99.037	112.561	126.064	139.547	152.987	166.385	179.735	193.042	206.297
FC(O1)=C1CBr	7909	152.95	C3H2BrFO	2-(bromomethyl)-3-fluorooxirene	8	6	InChI=1S/C3H2BrFO/c4-1-2-3(5)6-2/h1H2	InChIKey=RIHYQTYREPJYHK-UHFFFAOYSA-N	120.56	Pred	-28.96	Pred	N		3	2	0	0	1	0	1	0	0	0	1	0	0	0	0	-42.837	-42.697	-32.485	-20.618	-8.664	3.325	15.314	27.279	39.213	51.102	62.938	74.726	86.466	98.147
BrC(O1)=C1CF	7910	152.95	C3H2BrFO	2-bromo-3-(fluoromethyl)oxirene	8	6	InChI=1S/C3H2BrFO/c4-3-2(1-5)6-3/h1H2	InChIKey=KIKVPHBXTXIJNK-UHFFFAOYSA-N	120.56	Pred	-28.96	Pred	N		3	2	0	0	1	0	1	0	0	0	1	0	0	0	0	77.844	77.983	88.185	100.059	112.042	124.089	136.151	148.215	160.258	172.271	184.246	196.174	208.059	219.898
C(=O)C(Br)=C(F)	7911	152.95	C3H2BrFO	2-bromo-3-fluoroacrylaldehyde	8	6	InChI=1S/C3H2BrFO/c4-3(1-5)2-6/h1-2H	InChIKey=ASNCPFNGDKWEEA-UHFFFAOYSA-N	140.67	Pred	-48.88	Pred	N		3	2	0	0	1	0	1	0	0	0	1	0	0	0	0	-202.186	-201.996	-189.254	-174.748	-160.075	-145.297	-130.47	-115.631	-100.786	-85.969	-71.184	-56.43	-41.717	-27.042
OC(F)(C#CBr)	7912	152.95	C3H2BrFO	3-bromo-1-fluoroprop-2-yn-1-ol	8	6	InChI=1S/C3H2BrFO/c4-2-1-3(5)6/h3,6H	InChIKey=WAUDULXQWNWHEB-UHFFFAOYSA-N	162.08	Pred	21.85	Pred	N		3	2	0	0	1	0	1	0	0	0	1	0	0	0	0	-101.061	-100.888	-88.95	-75.37	-61.699	-47.976	-34.238	-20.504	-6.784	6.906	20.562	34.176	47.753	61.295
C(=O)C(F)=C(Br)	7913	152.95	C3H2BrFO	3-bromo-2-fluoroacrylaldehyde	8	6	InChI=1S/C3H2BrFO/c4-1-3(5)2-6/h1-2H	InChIKey=DNVUURVJSSNKDS-UHFFFAOYSA-N	140.67	Pred	-48.88	Pred	N		3	2	0	0	1	0	1	0	0	0	1	0	0	0	0	-203.582	-203.401	-190.855	-176.556	-162.097	-147.548	-132.946	-118.338	-103.733	-89.149	-74.604	-60.092	-45.617	-31.181
C(=O)C=C(Br)(F)	7914	152.95	C3H2BrFO	3-bromo-3-fluoroacrylaldehyde	8	6	InChI=1S/C3H2BrFO/c4-3(5)1-2-6/h1-2H	InChIKey=ABXWSIDFEIQGOL-UHFFFAOYSA-N	140.67	Pred	-48.88	Pred	N		3	2	0	0	1	0	1	0	0	0	1	0	0	0	0	-206.546	-206.358	-193.635	-179.167	-164.527	-149.791	-135.004	-120.193	-105.383	-90.595	-75.84	-61.114	-46.425	-31.774
BrC(P)C=C	7915	152.959	C3H6BrP	(1-bromoallyl)phosphane	11	5	InChI=1S/C3H6BrP/c1-2-3(4)5/h2-3H,1,5H2	InChIKey=IBELAXPGZMCGHW-UHFFFAOYSA-N	122.14	Pred	-58.76	Pred	N		3	6	0	0	1	0	0	0	0	0	0	1	0	0	0	106.969	107.333	129.602	154.482	180.023	205.968	232.137	258.418	284.747	311.055	338.398	369.813	401.373	432.655
BrC1(P)CC1	7916	152.959	C3H6BrP	(1-bromocyclopropyl)phosphane	11	5	InChI=1S/C3H6BrP/c4-3(5)1-2-3/h1-2,5H2	InChIKey=ZSTSJHMNSVOIAU-UHFFFAOYSA-N	129.51	Pred	-27.31	Pred	N		3	6	0	0	1	0	0	0	0	0	0	1	0	0	0	136.217	136.601	160.005	186.053	212.777	239.888	267.214	294.646	322.111	349.556	378.023	410.552	443.235	475.619
CPC(Br)=C	7917	152.959	C3H6BrP	(1-bromovinyl)(methyl)phosphane	11	5	InChI=1S/C3H6BrP/c1-3(4)5-2/h5H,1H2,2H3	InChIKey=UQXIYYBJLGOPCC-UHFFFAOYSA-N	109.74	Pred	-70.05	Pred	N		3	6	0	0	1	0	0	0	0	0	0	1	0	0	0	89.229	89.564	110.308	133.569	157.436	181.663	206.097	230.626	255.182	279.724	305.29	334.923	364.706	394.204
BrC(CP)=C	7918	152.959	C3H6BrP	(2-bromoallyl)phosphane	11	5	InChI=1S/C3H6BrP/c1-3(4)2-5/h1-2,5H2	InChIKey=SUICNRRGDRUFQR-UHFFFAOYSA-N	129.73	Pred	-56.02	Pred	N		3	6	0	0	1	0	0	0	0	0	0	1	0	0	0	90.55	90.898	112.657	137.016	162.034	187.447	213.089	238.835	264.619	290.391	317.185	348.05	379.065	409.793
BrC1C(P)C1	7919	152.959	C3H6BrP	(2-bromocyclopropyl)phosphane	11	5	InChI=1S/C3H6BrP/c4-2-1-3(2)5/h2-3H,1,5H2	InChIKey=KDHLTAUMQDAZPR-UHFFFAOYSA-N	134.93	Pred	-39.8	Pred	N		3	6	0	0	1	0	0	0	0	0	0	1	0	0	0	129.053	129.431	152.599	178.468	205.04	232.031	259.249	286.577	313.95	341.304	369.688	402.138	434.74	467.049
CPC=CBr	7920	152.959	C3H6BrP	(2-bromovinyl)(methyl)phosphane	11	5	InChI=1S/C3H6BrP/c1-5-3-2-4/h2-3,5H,1H3	InChIKey=ZCMABSMHXKJHQH-UHFFFAOYSA-N	125.06	Pred	-60.26	Pred	N		3	6	0	0	1	0	0	0	0	0	0	1	0	0	0	88.758	89.112	110.892	135.231	160.21	185.571	211.146	236.836	262.559	288.27	315.013	345.829	376.792	407.469
PCC=CBr	7921	152.959	C3H6BrP	(3-bromoallyl)phosphane	11	5	InChI=1S/C3H6BrP/c4-2-1-3-5/h1-2H,3,5H2	InChIKey=PMRIKSFGTVRFGA-UHFFFAOYSA-N	144.54	Pred	-46.38	Pred	N		3	6	0	0	1	0	0	0	0	0	0	1	0	0	0	100.624	100.971	122.537	146.747	171.647	196.968	222.524	248.198	273.921	299.638	326.381	357.207	388.176	418.868
BrCPC=C	7922	152.959	C3H6BrP	(bromomethyl)(vinyl)phosphane	11	5	InChI=1S/C3H6BrP/c1-2-5-3-4/h2,5H,1,3H2	InChIKey=JRQKREAHROFFDW-UHFFFAOYSA-N	116.17	Pred	-61.19	Pred	N		3	6	0	0	1	0	0	0	0	0	0	1	0	0	0	108.818	109.173	131.021	155.465	180.56	206.051	231.764	257.597	283.463	309.324	336.216	367.184	398.303	429.137
BrCP1CC1	7923	152.959	C3H6BrP	1-(bromomethyl)phosphirane	11	5	InChI=1S/C3H6BrP/c4-3-5-1-2-5/h1-3H2	InChIKey=WANAJMVUGZXJEZ-UHFFFAOYSA-N	127.37	Pred	-44.88	Pred	N		3	6	0	0	1	0	0	0	0	0	0	1	0	0	0	153.131	153.513	176.773	202.691	229.296	256.304	283.535	310.882	338.273	365.651	394.067	426.559	459.199	491.556
CP1C(Br)C1	7924	152.959	C3H6BrP	2-bromo-1-methylphosphirane	11	5	InChI=1S/C3H6BrP/c1-5-2-3(5)4/h3H,2H2,1H3	InChIKey=XEGBPKPOSIGORX-UHFFFAOYSA-N	120.67	Pred	-48.95	Pred	N		3	6	0	0	1	0	0	0	0	0	0	1	0	0	0	148.144	148.523	171.532	197.131	223.365	249.974	276.795	303.72	330.678	357.619	385.593	417.629	449.822	481.73
BrC1CCP1	7925	152.959	C3H6BrP	2-bromophosphetane	11	5	InChI=1S/C3H6BrP/c4-3-1-2-5-3/h3,5H,1-2H2	InChIKey=FZHMBJUDRREYHT-UHFFFAOYSA-N	121.87	Pred	-49.68	Pred	N		3	6	0	0	1	0	0	0	0	0	0	1	0	0	0	118.175	118.573	142.693	169.596	197.262	225.371	253.735	282.232	310.775	339.323	368.904	402.554	436.371	469.898
BrC1CPC1	7926	152.959	C3H6BrP	3-bromophosphetane	11	5	InChI=1S/C3H6BrP/c4-3-1-5-2-3/h3,5H,1-2H2	InChIKey=PIACNVYGMMIOGQ-UHFFFAOYSA-N	121.87	Pred	-49.68	Pred	N		3	6	0	0	1	0	0	0	0	0	0	1	0	0	0	113.18	113.583	137.961	165.128	193.044	221.402	250.004	278.739	307.518	336.289	366.098	399.978	434.017	467.769
OC(=O)C(Br)(C)	7927	152.975	C3H5BrO2	2-bromopropanoic acid	11	6	InChI=1S/C3H5BrO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)	InChIKey=MONMFXREYOKQTI-UHFFFAOYSA-N	203	Exp	29.65	Pred	N		3	5	0	0	1	0	0	0	0	0	2	0	0	0	0	-326.731	-326.205	-296.387	-264.36	-231.948	-199.335	-166.652	-133.984	-101.375	-68.861	-36.463	-4.2	27.939	59.938
OC(=O)C(CBr)	7928	152.975	C3H5BrO2	3-bromopropanoic acid	11	6	InChI=1S/C3H5BrO2/c4-2-1-3(5)6/h1-2H2,(H,5,6)	InChIKey=DHXNZYCXMFBMHE-UHFFFAOYSA-N	212.46	Pred	62.5	Exp	N		3	5	0	0	1	0	0	0	0	0	2	0	0	0	0	-331.008	-330.491	-300.78	-268.797	-236.375	-203.733	-171.001	-138.265	-105.588	-72.997	-40.514	-8.164	24.065	56.15
BrCOC(C)=O	7929	152.975	C3H5BrO2	bromomethyl acetate	11	6	InChI=1S/C3H5BrO2/c1-3(5)6-2-4/h2H2,1H3	InChIKey=NHYXMAKLBXBVEO-UHFFFAOYSA-N	131.34	Pred	-42.22	Pred	N		3	5	0	0	1	0	0	0	0	0	2	0	0	0	0	-332.799	-332.277	-302.495	-270.437	-237.946	-205.227	-172.418	-139.61	-106.854	-74.191	-41.643	-9.217	23.077	55.235
COC(CBr)=O	7930	152.975	C3H5BrO2	methyl 2-bromoacetate	11	6	InChI=1S/C3H5BrO2/c1-6-3(5)2-4/h2H2,1H3	InChIKey=YDCHPLOFQATIDS-UHFFFAOYSA-N	132	Exp	-42.22	Pred	N		3	5	0	0	1	0	0	0	0	0	2	0	0	0	0	-302.736	-302.221	-272.614	-240.726	-208.384	-175.806	-143.132	-110.451	-77.816	-45.271	-12.841	19.471	51.648	83.695
NC(NCBr)=O	7931	152.979	C2H5BrN2O	1-(bromomethyl)urea	11	6	InChI=1S/C2H5BrN2O/c3-1-5-2(4)6/h1H2,(H3,4,5,6)	InChIKey=TVUNTZXNHGWLGZ-UHFFFAOYSA-N	240.46	Pred	53.57	Pred	N		2	5	0	0	1	0	0	0	0	2	1	0	0	0	0	-101.378	-100.703	-63.016	-23.032	17.376	57.971	98.611	139.206	179.698	220.047	260.235	300.252	340.099	379.763
C(C(Br)F)(C1)(C1)	7932	152.994	C4H6BrF	(bromofluoromethyl)cyclopropane	12	6	InChI=1S/C4H6BrF/c5-4(6)3-1-2-3/h3-4H,1-2H2	InChIKey=JMHJSVMTMVKMST-UHFFFAOYSA-N	93.91	Pred	-66.91	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-68.219	-67.728	-39.348	-8.364	23.289	55.33	87.579	119.923	152.278	184.606	216.852	249.016	281.079	313.032
C(F)(CBr)(C1)(C1)	7933	152.994	C4H6BrF	1-(bromomethyl)-1-fluorocyclopropane	12	6	InChI=1S/C4H6BrF/c5-3-4(6)1-2-4/h1-3H2	InChIKey=LQVPKSHJUGOHPN-UHFFFAOYSA-N	95.73	Pred	-46.93	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-72.023	-71.528	-42.959	-11.812	19.972	52.131	84.483	116.916	149.364	181.76	214.087	246.322	278.452	310.468
C(CBr)(C1)(C1F)	7934	152.994	C4H6BrF	1-(bromomethyl)-2-fluorocyclopropane	12	6	InChI=1S/C4H6BrF/c5-2-3-1-4(3)6/h3-4H,1-2H2	InChIKey=RZFOXSWHYYGTIX-UHFFFAOYSA-N	101.45	Pred	-59.33	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-60.014	-59.524	-30.857	0.43	32.393	64.752	97.322	129.987	162.671	195.321	227.899	260.386	292.776	325.057
C(Br)(CF)(C1)(C1)	7935	152.994	C4H6BrF	1-bromo-1-(fluoromethyl)cyclopropane	12	6	InChI=1S/C4H6BrF/c5-4(3-6)1-2-4/h1-3H2	InChIKey=BWVBZDPWIASRSF-UHFFFAOYSA-N	95.73	Pred	-46.93	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-43.303	-42.801	-13.73	17.917	50.217	82.899	115.783	148.753	181.735	214.678	247.546	280.323	313.001	345.56
C(C)(C1)(C1(Br)F)	7936	152.994	C4H6BrF	1-bromo-1-fluoro-2-methylcyclopropane	12	6	InChI=1S/C4H6BrF/c1-3-2-4(3,5)6/h3H,2H2,1H3	InChIKey=GBZUEDADQLCOIA-UHFFFAOYSA-N	88.68	Pred	-51.11	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-64.539	-64.04	-35.205	-3.861	28.09	60.395	92.885	125.454	158.032	190.566	223.016	255.379	287.636	319.784
C(Br)(F)=C(C)(C)	7937	152.994	C4H6BrF	1-bromo-1-fluoro-2-methylprop-1-ene	12	6	InChI=1S/C4H6BrF/c1-3(2)4(5)6/h1-2H3	InChIKey=NPRCZTIXJALKFF-UHFFFAOYSA-N	98.62	Pred	-83.5	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-124.088	-123.62	-96.432	-66.843	-36.69	-6.198	24.476	55.23	85.985	116.7	147.344	177.894	208.341	238.675
C(CC=C(Br)F)	7938	152.994	C4H6BrF	1-bromo-1-fluorobut-1-ene	12	6	InChI=1S/C4H6BrF/c1-2-3-4(5)6/h3H,2H2,1H3	InChIKey=AIQOHQPVTDYQKZ-UHFFFAOYSA-N	105.15	Pred	-74.62	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-111.52	-111.082	-85.265	-56.97	-28.067	1.207	30.684	60.252	89.835	119.39	148.874	178.276	207.572	236.764
C(C)=C(C(Br)F)	7939	152.994	C4H6BrF	1-bromo-1-fluorobut-2-ene	12	6	InChI=1S/C4H6BrF/c1-2-3-4(5)6/h2-4H,1H3	InChIKey=HXTROMOJTXZRJJ-UHFFFAOYSA-N	97.24	Pred	-77.45	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-114.92	-114.45	-87.11	-57.284	-26.838	3.984	35.008	66.119	97.256	128.352	159.382	190.325	221.165	251.901
C(C1)(CC1(Br)F)	7940	152.994	C4H6BrF	1-bromo-1-fluorocyclobutane	12	6	InChI=1S/C4H6BrF/c5-4(6)2-1-3-4/h1-3H2	InChIKey=MUHKAXHFEIPLMZ-UHFFFAOYSA-N	97.94	Pred	-48.04	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-119.57	-119.05	-89.071	-56.445	-23.13	10.585	44.511	78.528	112.568	146.577	180.503	214.347	248.09	281.721
C(CF)(C1)(C1Br)	7941	152.994	C4H6BrF	1-bromo-2-(fluoromethyl)cyclopropane	12	6	InChI=1S/C4H6BrF/c5-4-1-3(4)2-6/h3-4H,1-2H2	InChIKey=IJHGYKVRRDNGFM-UHFFFAOYSA-N	101.45	Pred	-59.33	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-43.597	-43.1	-14.295	17.14	49.258	81.783	114.524	147.362	180.222	213.05	245.809	278.474	311.048	343.506
C(Br)(C)(C1)(C1F)	7942	152.994	C4H6BrF	1-bromo-2-fluoro-1-methylcyclopropane	12	6	InChI=1S/C4H6BrF/c1-4(5)2-3(4)6/h3H,2H2,1H3	InChIKey=LMJUMGDNSFLODK-UHFFFAOYSA-N	88.68	Pred	-51.11	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-57.582	-57.08	-28.121	3.333	35.397	67.808	100.405	133.072	165.748	198.371	230.92	263.377	295.722	327.954
C(C)(C1Br)(C1F)	7943	152.994	C4H6BrF	1-bromo-2-fluoro-3-methylcyclopropane	12	6	InChI=1S/C4H6BrF/c1-2-3(5)4(2)6/h2-4H,1H3	InChIKey=GKZLUMNAKCDTDE-UHFFFAOYSA-N	94.47	Pred	-63.49	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-53.316	-52.819	-24.111	7.15	39.046	71.321	103.796	136.358	168.93	201.462	233.921	266.29	298.556	330.708
C(CC(F)=CBr)	7944	152.994	C4H6BrF	1-bromo-2-fluorobut-1-ene	12	6	InChI=1S/C4H6BrF/c1-2-4(6)3-5/h3H,2H2,1H3	InChIKey=HALXTMRJFHLNAB-UHFFFAOYSA-N	105.15	Pred	-74.62	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-116.535	-116.074	-88.97	-59.378	-29.174	1.401	32.174	63.037	93.919	124.76	155.54	186.228	216.811	247.29
C(C)=C(F)(CBr)	7945	152.994	C4H6BrF	1-bromo-2-fluorobut-2-ene	12	6	InChI=1S/C4H6BrF/c1-2-4(6)3-5/h2H,3H2,1H3	InChIKey=FTESGJXMIITOFP-UHFFFAOYSA-N	105.15	Pred	-74.62	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-127.876	-127.418	-100.76	-71.615	-41.853	-11.726	18.604	49.024	79.461	109.861	140.189	170.429	200.573	230.603
C(C1)(C(Br)C1F)	7946	152.994	C4H6BrF	1-bromo-2-fluorocyclobutane	12	6	InChI=1S/C4H6BrF/c5-3-1-2-4(3)6/h3-4H,1-2H2	InChIKey=WCOXLGTZIDLICY-UHFFFAOYSA-N	103.65	Pred	-60.45	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-102.085	-101.57	-71.794	-39.32	-6.122	27.501	61.347	95.3	129.275	163.225	197.103	230.893	264.59	298.175
C(Br)=C(C)(CF)	7947	152.994	C4H6BrF	1-bromo-3-fluoro-2-methylprop-1-ene	12	6	InChI=1S/C4H6BrF/c1-4(2-5)3-6/h2H,3H2,1H3	InChIKey=IMLIOINRDVFTEZ-UHFFFAOYSA-N	105.15	Pred	-74.62	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-98.734	-98.261	-70.692	-40.649	-9.991	21.04	52.26	83.568	114.889	146.173	177.381	208.506	239.529	270.439
C(C(F)C=CBr)	7948	152.994	C4H6BrF	1-bromo-3-fluorobut-1-ene	12	6	InChI=1S/C4H6BrF/c1-4(6)2-3-5/h2-4H,1H3	InChIKey=QZWFEMDRMKZTIK-UHFFFAOYSA-N	97.24	Pred	-77.45	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-103.16	-102.694	-75.324	-45.465	-14.99	15.856	46.899	78.038	109.19	140.301	171.344	202.297	233.157	263.899
C(CBr)=C(F)(C)	7949	152.994	C4H6BrF	1-bromo-3-fluorobut-2-ene	12	6	InChI=1S/C4H6BrF/c1-4(6)2-3-5/h2H,3H2,1H3	InChIKey=WMQNIRZJGUBXHL-UHFFFAOYSA-N	105.15	Pred	-74.62	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-136.659	-136.198	-109.402	-80.113	-50.209	-19.935	10.534	41.095	71.673	102.215	132.684	163.065	193.351	223.522
C(C1Br)(C(F)C1)	7950	152.994	C4H6BrF	1-bromo-3-fluorocyclobutane	12	6	InChI=1S/C4H6BrF/c5-3-1-4(6)2-3/h3-4H,1-2H2	InChIKey=XJSMTQICBYPLEJ-UHFFFAOYSA-N	103.65	Pred	-60.45	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-104.393	-103.87	-73.691	-40.814	-7.212	26.809	61.06	95.413	129.788	164.135	198.41	232.596	266.687	300.667
C(F)(CC=CBr)	7951	152.994	C4H6BrF	1-bromo-4-fluorobut-1-ene	12	6	InChI=1S/C4H6BrF/c5-3-1-2-4-6/h1,3H,2,4H2	InChIKey=MDCRCRRHCSUSCO-UHFFFAOYSA-N	111.62	Pred	-65.75	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-86.473	-86	-58.448	-28.317	2.485	33.7	65.133	96.683	128.253	159.8	191.284	222.684	253.994	285.192
C(CBr)=C(CF)	7952	152.994	C4H6BrF	1-bromo-4-fluorobut-2-ene	12	6	InChI=1S/C4H6BrF/c5-3-1-2-4-6/h1-2H,3-4H2	InChIKey=KEMGOGDGDSMURZ-UHFFFAOYSA-N	111.62	Pred	-65.75	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-94.783	-94.33	-67.789	-38.675	-8.889	21.303	51.717	82.243	112.794	143.314	173.774	204.148	234.432	264.61
C(F)(C)(C1)(C1Br)	7953	152.994	C4H6BrF	2-bromo-1-fluoro-1-methylcyclopropane	12	6	InChI=1S/C4H6BrF/c1-4(6)2-3(4)5/h3H,2H2,1H3	InChIKey=HDLFVOHWXOQVFX-UHFFFAOYSA-N	88.68	Pred	-51.11	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-72.158	-71.662	-42.852	-11.538	20.387	52.669	85.124	117.656	150.19	182.678	215.088	247.401	279.61	311.698
C(CC(Br)=CF)	7954	152.994	C4H6BrF	2-bromo-1-fluorobut-1-ene	12	6	InChI=1S/C4H6BrF/c1-2-4(5)3-6/h3H,2H2,1H3	InChIKey=HIFQSYALZVBSTB-UHFFFAOYSA-N	105.15	Pred	-74.62	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-99.592	-99.121	-71.679	-41.761	-11.229	19.674	50.776	81.963	113.172	144.348	175.449	206.466	237.385	268.2
C(C)=C(Br)(CF)	7955	152.994	C4H6BrF	2-bromo-1-fluorobut-2-ene	12	6	InChI=1S/C4H6BrF/c1-2-4(5)3-6/h2H,3H2,1H3	InChIKey=XHZYOQGSLSCGHP-UHFFFAOYSA-N	105.15	Pred	-74.62	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-96.918	-96.461	-69.688	-40.424	-10.532	19.732	50.2	80.766	111.348	141.896	172.369	202.757	233.046	263.225
C(C(F)C(Br)=C)	7957	152.994	C4H6BrF	2-bromo-3-fluorobut-1-ene	12	6	InChI=1S/C4H6BrF/c1-3(5)4(2)6/h4H,1H2,2H3	InChIKey=BYCCSFMTNRSKJS-UHFFFAOYSA-N	81.23	Pred	-87.44	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-101.087	-100.612	-72.91	-42.757	-12.011	19.078	50.356	81.708	113.071	144.389	175.631	206.788	237.836	268.775
C(Br)(C)=C(F)(C)	7958	152.994	C4H6BrF	2-bromo-3-fluorobut-2-ene	12	6	InChI=1S/C4H6BrF/c1-3(5)4(2)6/h1-2H3	InChIKey=NQBMDIHEGFVWCS-UHFFFAOYSA-N	98.62	Pred	-83.5	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-133.177	-132.711	-105.56	-76.014	-45.908	-15.463	15.16	45.858	76.56	107.222	137.806	168.295	198.684	228.959
C(F)(CC(Br)=C)	7959	152.994	C4H6BrF	2-bromo-4-fluorobut-1-ene	12	6	InChI=1S/C4H6BrF/c1-4(5)2-3-6/h1-3H2	InChIKey=XNFPFPVVPLBGKE-UHFFFAOYSA-N	95.97	Pred	-75.64	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-87.949	-87.473	-59.636	-29.269	1.738	33.13	64.736	96.431	128.154	159.84	191.463	222.989	254.427	285.755
C(F)=C(C)(CBr)	7960	152.994	C4H6BrF	3-bromo-1-fluoro-2-methylprop-1-ene	12	6	InChI=1S/C4H6BrF/c1-4(2-5)3-6/h3H,2H2,1H3	InChIKey=QGSCVPUJNRTJPQ-UHFFFAOYSA-N	105.15	Pred	-74.62	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-118.085	-117.63	-91.044	-61.972	-32.279	-2.222	28.037	58.384	88.744	119.075	149.329	179.488	209.556	239.52
C(C(Br)C=CF)	7961	152.994	C4H6BrF	3-bromo-1-fluorobut-1-ene	12	6	InChI=1S/C4H6BrF/c1-4(5)2-3-6/h2-4H,1H3	InChIKey=BBJICDZFNSRMCU-UHFFFAOYSA-N	97.24	Pred	-77.45	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-108.12	-107.651	-80.317	-50.499	-20.062	10.745	41.752	72.853	103.973	135.059	166.072	196.999	227.831	258.551
C(CF)=C(Br)(C)	7962	152.994	C4H6BrF	3-bromo-1-fluorobut-2-ene	12	6	InChI=1S/C4H6BrF/c1-4(5)2-3-6/h2H,3H2,1H3	InChIKey=ITHRJPCAJACJFH-UHFFFAOYSA-N	105.15	Pred	-74.62	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-100.92	-100.461	-73.595	-44.24	-14.274	16.071	46.618	77.252	107.906	138.521	169.069	199.527	229.891	260.144
C=C(CBr)(CF)	7963	152.994	C4H6BrF	3-bromo-2-(fluoromethyl)prop-1-ene	12	6	InChI=1S/C4H6BrF/c1-4(2-5)3-6/h1-3H2	InChIKey=FYFJKBLCWSLICJ-UHFFFAOYSA-N	95.97	Pred	-75.64	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-92.771	-92.309	-65.351	-35.869	-5.746	24.751	55.452	86.247	117.058	147.829	178.533	209.147	239.665	270.071
C(C(Br)C(F)=C)	7964	152.994	C4H6BrF	3-bromo-2-fluorobut-1-ene	12	6	InChI=1S/C4H6BrF/c1-3(5)4(2)6/h3H,2H2,1H3	InChIKey=CPLQYMOFOVWGBQ-UHFFFAOYSA-N	81.23	Pred	-87.44	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-116.011	-115.541	-88.15	-58.303	-27.866	2.919	33.885	64.938	95.996	127.012	157.954	188.808	219.554	250.198
C=C(C)(C(Br)F)	7965	152.994	C4H6BrF	3-bromo-3-fluoro-2-methylprop-1-ene	12	6	InChI=1S/C4H6BrF/c1-3(2)4(5)6/h4H,1H2,2H3	InChIKey=LIXYMGRDCQVXAO-UHFFFAOYSA-N	81.23	Pred	-87.44	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-113.934	-113.479	-86.976	-58.039	-28.514	1.351	31.398	61.521	91.653	121.739	151.752	181.674	211.487	241.191
C(C(Br)(F)C=C)	7966	152.994	C4H6BrF	3-bromo-3-fluorobut-1-ene	12	6	InChI=1S/C4H6BrF/c1-3-4(2,5)6/h3H,1H2,2H3	InChIKey=VCMAUZJVZNXIHL-UHFFFAOYSA-N	78.17	Pred	-72.64	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-118.293	-117.809	-89.844	-59.487	-28.576	2.662	34.068	65.545	97.022	128.454	159.809	191.06	222.216	253.257
C(F)(C(Br)C=C)	7967	152.994	C4H6BrF	3-bromo-4-fluorobut-1-ene	12	6	InChI=1S/C4H6BrF/c1-2-4(5)3-6/h2,4H,1,3H2	InChIKey=NTZKTLLQZJDYTC-UHFFFAOYSA-N	87.94	Pred	-78.5	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-78.313	-77.829	-49.811	-19.255	11.954	43.543	75.351	107.258	139.184	171.08	202.91	234.656	266.305	297.842
C(Br)(CC=CF)	7968	152.994	C4H6BrF	4-bromo-1-fluorobut-1-ene	12	6	InChI=1S/C4H6BrF/c5-3-1-2-4-6/h2,4H,1,3H2	InChIKey=QLJLKLPIKAYJCN-UHFFFAOYSA-N	111.62	Pred	-65.75	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-99.232	-98.76	-71.232	-41.14	-10.372	20.793	52.187	83.684	115.211	146.711	178.144	209.496	240.76	271.908
C(Br)(CC(F)=C)	7969	152.994	C4H6BrF	4-bromo-2-fluorobut-1-ene	12	6	InChI=1S/C4H6BrF/c1-4(6)2-3-5/h1-3H2	InChIKey=DGDXZBPYEXTRAS-UHFFFAOYSA-N	95.97	Pred	-75.64	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-114.585	-114.109	-86.451	-56.267	-25.45	5.74	37.14	68.626	100.137	131.607	163.012	194.324	225.542	256.652
C(Br)(C(F)C=C)	7970	152.994	C4H6BrF	4-bromo-3-fluorobut-1-ene	12	6	InChI=1S/C4H6BrF/c1-2-4(6)3-5/h2,4H,1,3H2	InChIKey=SQSSMEWQVACPLU-UHFFFAOYSA-N	87.94	Pred	-78.5	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-87.06	-86.578	-58.707	-28.3	2.74	34.162	65.786	97.505	129.246	160.946	192.579	224.121	255.568	286.909
C(Br)(F)(CC=C)	7971	152.994	C4H6BrF	4-bromo-4-fluorobut-1-ene	12	6	InChI=1S/C4H6BrF/c1-2-3-4(5)6/h2,4H,1,3H2	InChIKey=VABGZHUQKONHCD-UHFFFAOYSA-N	87.94	Pred	-78.5	Pred	N		4	6	0	0	1	0	1	0	0	0	0	0	0	0	0	-94.553	-94.074	-66.039	-35.482	-4.288	27.284	59.061	90.933	122.829	154.686	186.474	218.18	249.783	281.282
BrCOCCC	7972	153.019	C4H9BrO	1-(bromomethoxy)propane	15	6	InChI=1S/C4H9BrO/c1-2-3-6-4-5/h2-4H2,1H3	InChIKey=MKMGUCDUYZRWRX-UHFFFAOYSA-N	126.37	Pred	-48.08	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-108.157	-107.362	-63.245	-16.041	32.105	80.796	129.751	178.806	227.839	276.776	325.569	374.192	422.627	470.87
CCOC(C)Br	7973	153.019	C4H9BrO	1-bromo-1-ethoxyethane	15	6	InChI=1S/C4H9BrO/c1-3-6-4(2)5/h4H,3H2,1-2H3	InChIKey=DGWGSHNCXHQSFP-UHFFFAOYSA-N	112.34	Pred	-59.68	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-129.429	-128.627	-84.457	-37.281	10.785	59.358	108.176	157.066	205.93	254.689	303.299	351.728	399.967	448.004
COC(CC)Br	7974	153.019	C4H9BrO	1-bromo-1-methoxypropane	15	6	InChI=1S/C4H9BrO/c1-3-4(5)6-2/h4H,3H2,1-2H3	InChIKey=VLVXCLZYVWOYNU-UHFFFAOYSA-N	112.34	Pred	-59.68	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-114.011	-113.2	-68.41	-20.6	28.113	77.341	126.819	176.373	225.906	275.334	324.609	373.711	422.625	471.339
CCOCCBr	7975	153.019	C4H9BrO	1-bromo-2-ethoxyethane	15	6	InChI=1S/C4H9BrO/c1-2-6-4-3-5/h2-4H2,1H3	InChIKey=MMYKTRPLXXWLBC-UHFFFAOYSA-N	127.5	Exp	-48.08	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-110.539	-109.741	-65.478	-18.118	30.198	79.055	128.178	177.402	226.606	275.716	324.681	373.474	422.088	470.493
COC(CBr)C	7976	153.019	C4H9BrO	1-bromo-2-methoxypropane	15	6	InChI=1S/C4H9BrO/c1-4(3-5)6-2/h4H,3H2,1-2H3	InChIKey=ULHBRIULGNSYDP-UHFFFAOYSA-N	112.34	Pred	-59.68	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-115.916	-115.11	-70.592	-23.06	25.368	74.299	123.473	172.728	221.952	271.073	320.037	368.822	417.427	465.819
OC(C(C)C)Br	7977	153.019	C4H9BrO	1-bromo-2-methylpropan-1-ol	15	6	InChI=1S/C4H9BrO/c1-3(2)4(5)6/h3-4,6H,1-2H3	InChIKey=BOONEPUOVYEOGT-UHFFFAOYSA-N	152.83	Pred	-36.06	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-170.863	-170.039	-124.688	-76.409	-27.291	22.301	72.113	121.988	171.83	221.559	271.129	320.522	369.723	418.716
OC(C)(CBr)C	7978	153.019	C4H9BrO	1-bromo-2-methylpropan-2-ol	15	6	InChI=1S/C4H9BrO/c1-4(2,6)3-5/h6H,3H2,1-2H3	InChIKey=OBOTXOMQYNJWJJ-UHFFFAOYSA-N	147.09	Pred	-21.53	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-169.403	-168.569	-122.763	-74.095	-24.638	25.252	75.337	125.463	175.535	225.486	275.27	324.872	374.274	423.469
COCCCBr	7979	153.019	C4H9BrO	1-bromo-3-methoxypropane	15	6	InChI=1S/C4H9BrO/c1-6-4-2-3-5/h2-4H2,1H3	InChIKey=CEVMYGZHEJSOHZ-UHFFFAOYSA-N	126.37	Pred	-48.08	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-103.331	-102.531	-58.192	-10.753	37.649	86.604	135.825	185.152	234.465	283.679	332.76	381.666	430.384	478.905
OC(Br)(CCC)	7980	153.019	C4H9BrO	1-bromobutan-1-ol	15	6	InChI=1S/C4H9BrO/c1-2-3-4(5)6/h4,6H,2-3H2,1H3	InChIKey=XIBRGIIOWNPIPN-UHFFFAOYSA-N	165.9	Pred	-24.75	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-164.741	-163.937	-119.633	-72.327	-24.128	24.579	73.531	122.56	171.568	220.472	269.224	317.804	366.196	414.386
OC(CBr)(CC)	7981	153.019	C4H9BrO	1-bromobutan-2-ol	15	6	InChI=1S/C4H9BrO/c1-2-4(6)3-5/h4,6H,2-3H2,1H3	InChIKey=DMRXISNUOWIOKV-UHFFFAOYSA-N	165.9	Pred	-24.75	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-156.426	-155.611	-110.599	-62.59	-13.692	35.7	85.33	135.04	184.713	234.288	283.706	332.948	382.001	430.849
BrCOC(C)C	7982	153.019	C4H9BrO	2-(bromomethoxy)propane	15	6	InChI=1S/C4H9BrO/c1-4(2)6-3-5/h4H,3H2,1-2H3	InChIKey=MSTCEHYCTLDNMQ-UHFFFAOYSA-N	112.34	Pred	-59.68	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-121.647	-120.84	-76.232	-28.623	19.883	68.885	118.126	167.449	216.735	265.919	314.951	363.799	412.465	460.921
COCC(C)Br	7983	153.019	C4H9BrO	2-bromo-1-methoxypropane	15	6	InChI=1S/C4H9BrO/c1-4(5)3-6-2/h4H,3H2,1-2H3	InChIKey=PBHYCZIZMTYKAS-UHFFFAOYSA-N	112.34	Pred	-59.68	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-110.294	-109.49	-65.032	-17.548	30.844	79.747	128.901	178.144	227.357	276.469	325.429	374.218	422.823	471.219
COC(C)(C)Br	7984	153.019	C4H9BrO	2-bromo-2-methoxypropane	15	6	InChI=1S/C4H9BrO/c1-4(2,5)6-3/h1-3H3	InChIKey=SPLOJOMPQFZYLZ-UHFFFAOYSA-N	102.93	Pred	-53.72	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-137.183	-136.37	-91.571	-43.901	4.574	53.494	102.614	151.784	200.902	249.893	298.725	347.367	395.812	444.043
OCC(Br)(C)(C)	7985	153.019	C4H9BrO	2-bromo-2-methylpropan-1-ol	15	6	InChI=1S/C4H9BrO/c1-4(2,5)3-6/h6H,3H2,1-2H3	InChIKey=PUPDAQGFJMQNBK-UHFFFAOYSA-N	164.33	Pred	-16.49	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-152.614	-151.78	-105.948	-57.245	-7.729	42.236	92.407	142.637	192.823	242.886	292.801	342.526	392.055	441.386
OC(C(Br)CC)	7986	153.019	C4H9BrO	2-bromobutan-1-ol	15	6	InChI=1S/C4H9BrO/c1-2-4(5)3-6/h4,6H,2-3H2,1H3	InChIKey=LMEOVPMTQBNCFK-UHFFFAOYSA-N	172.77	Pred	-22.74	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-150.516	-149.691	-104.136	-55.579	-6.124	43.833	94.032	144.317	194.572	244.725	294.731	344.558	394.202	443.638
OC(C)(CC)Br	7987	153.019	C4H9BrO	2-bromobutan-2-ol	15	6	InChI=1S/C4H9BrO/c1-3-4(2,5)6/h6H,3H2,1-2H3	InChIKey=FVRXRKGIHJAYBG-UHFFFAOYSA-N	147.09	Pred	-21.53	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-173.208	-172.382	-126.862	-78.484	-29.31	20.303	70.119	119.988	169.802	219.498	269.038	318.39	367.545	416.494
OCC(C)(CBr)	7988	153.019	C4H9BrO	3-bromo-2-methylpropan-1-ol	15	6	InChI=1S/C4H9BrO/c1-4(2-5)3-6/h4,6H,2-3H2,1H3	InChIKey=KIBOHRIGZMLNNS-UHFFFAOYSA-N	172.77	Pred	-22.74	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-141.085	-140.271	-95.285	-47.3	1.569	50.936	100.539	150.224	199.876	249.426	298.816	348.04	397.064	445.895
OC(CC(Br)C)	7989	153.019	C4H9BrO	3-bromobutan-1-ol	15	6	InChI=1S/C4H9BrO/c1-4(5)2-3-6/h4,6H,2-3H2,1H3	InChIKey=ZVWPDURJKLPNAL-UHFFFAOYSA-N	172.77	Pred	-22.74	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-152.369	-151.568	-107.392	-60.225	-12.175	36.378	85.166	134.036	182.875	231.61	280.194	328.602	376.818	424.834
OC(C(C)Br)C	7990	153.019	C4H9BrO	3-bromobutan-2-ol	15	6	InChI=1S/C4H9BrO/c1-3(5)4(2)6/h3-4,6H,1-2H3	InChIKey=JCYSVJNMXBWPHS-UHFFFAOYSA-N	152.83	Pred	-36.06	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-160.208	-159.379	-113.813	-65.326	-16.003	33.788	83.791	133.861	183.888	233.801	283.557	333.133	382.51	431.684
OC(CCCBr)	7991	153.019	C4H9BrO	4-bromobutan-1-ol	15	6	InChI=1S/C4H9BrO/c5-3-1-2-4-6/h6H,1-4H2	InChIKey=SIJLYRDVTMMSIP-UHFFFAOYSA-N	185.33	Pred	-11.57	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-144.841	-144.058	-100.745	-54.345	-7.006	40.866	89.005	137.244	185.46	233.581	281.561	329.364	376.99	424.417
OC(C)(CCBr)	7992	153.019	C4H9BrO	4-bromobutan-2-ol	15	6	InChI=1S/C4H9BrO/c1-4(6)2-3-5/h4,6H,2-3H2,1H3	InChIKey=KHZTWUIVCAAVDC-UHFFFAOYSA-N	165.9	Pred	-24.75	Pred	N		4	9	0	0	1	0	0	0	0	0	1	0	0	0	0	-163.414	-162.618	-118.691	-71.779	-23.992	24.287	72.802	121.395	169.954	218.405	266.708	314.834	362.761	410.493
NNC(C)(CBr)	7993	153.023	C3H9BrN2	(1-bromopropan-2-yl)hydrazine	15	6	InChI=1S/C3H9BrN2/c1-3(2-4)6-5/h3,6H,2,5H2,1H3	InChIKey=PGZOZNCCGANAJW-UHFFFAOYSA-N	168.03	Pred	7.79	Pred	N		3	9	0	0	1	0	0	0	0	2	0	0	0	0	0	187.691	188.709	243.944	302.338	361.7	421.597	481.724	541.916	602.047	662.04	721.841	781.433	840.795	899.917
NNC(Br)(CC)	7994	153.023	C3H9BrN2	(1-bromopropyl)hydrazine	15	6	InChI=1S/C3H9BrN2/c1-2-3(4)6-5/h3,6H,2,5H2,1H3	InChIKey=CFKJLJYKMPPIMS-UHFFFAOYSA-N	168.03	Pred	7.79	Pred	N		3	9	0	0	1	0	0	0	0	2	0	0	0	0	0	159.17	160.179	214.898	272.741	331.531	390.831	450.356	509.931	569.438	628.804	687.97	746.93	805.645	864.125
NNC(C)(C)Br	7995	153.023	C3H9BrN2	(2-bromopropan-2-yl)hydrazine	15	6	InChI=1S/C3H9BrN2/c1-3(2,4)6-5/h6H,5H2,1-2H3	InChIKey=GFWLVUONVYREKW-UHFFFAOYSA-N	159.51	Pred	14.01	Pred	N		3	9	0	0	1	0	0	0	0	2	0	0	0	0	0	159.464	160.481	215.588	273.723	332.746	392.242	451.939	511.671	571.324	630.823	690.125	749.205	808.05	866.651
NNC(C(Br)C)	7996	153.023	C3H9BrN2	(2-bromopropyl)hydrazine	15	6	InChI=1S/C3H9BrN2/c1-3(4)2-6-5/h3,6H,2,5H2,1H3	InChIKey=VGMRXPSQBGFBRM-UHFFFAOYSA-N	168.03	Pred	7.79	Pred	N		3	9	0	0	1	0	0	0	0	2	0	0	0	0	0	181.013	182.037	237.657	296.433	356.192	416.479	477.014	537.606	598.145	658.554	718.771	778.776	838.552	898.09
NNC(CCBr)	7997	153.023	C3H9BrN2	(3-bromopropyl)hydrazine	15	6	InChI=1S/C3H9BrN2/c4-2-1-3-6-5/h6H,1-3,5H2	InChIKey=XNVWOLNXVGPGCQ-UHFFFAOYSA-N	180.71	Pred	18.99	Pred	N		3	9	0	0	1	0	0	0	0	2	0	0	0	0	0	186.366	187.358	241.415	298.711	357.036	415.925	475.077	534.311	593.493	652.551	711.417	770.081	828.522	886.728
CN(N)C(C)Br	7998	153.023	C3H9BrN2	1-(1-bromoethyl)-1-methylhydrazine	15	6	InChI=1S/C3H9BrN2/c1-3(4)6(2)5/h3H,5H2,1-2H3	InChIKey=AVVDVTAPBXZILI-UHFFFAOYSA-N	148.53	Pred	-8	Pred	N		3	9	0	0	1	0	0	0	0	2	0	0	0	0	0	184.671	185.681	240.368	298.135	356.82	415.992	475.372	534.788	594.13	653.326	712.311	771.076	829.609	887.896
CNNC(C)Br	7999	153.023	C3H9BrN2	1-(1-bromoethyl)-2-methylhydrazine	15	6	InChI=1S/C3H9BrN2/c1-3(4)6-5-2/h3,5-6H,1-2H3	InChIKey=XJLMNPSMDZGQLU-UHFFFAOYSA-N	151.08	Pred	-12.46	Pred	N		3	9	0	0	1	0	0	0	0	2	0	0	0	0	0	188.682	189.678	243.871	301.213	359.519	418.349	477.406	536.52	595.57	654.471	713.179	771.672	829.932	887.945
CN(C(CBr))N	8000	153.023	C3H9BrN2	1-(2-bromoethyl)-1-methylhydrazine	15	6	InChI=1S/C3H9BrN2/c1-6(5)3-2-4/h2-3,5H2,1H3	InChIKey=DYSVSUAOZUZRSF-UHFFFAOYSA-N	161.7	Pred	3.35	Pred	N		3	9	0	0	1	0	0	0	0	2	0	0	0	0	0	204.003	204.998	259.11	316.364	374.557	433.263	492.188	551.158	610.053	668.802	727.357	785.691	843.786	901.639
CNNC(CBr)	8001	153.023	C3H9BrN2	1-(2-bromoethyl)-2-methylhydrazine	15	6	InChI=1S/C3H9BrN2/c1-5-6-3-2-4/h5-6H,2-3H2,1H3	InChIKey=XZUXCYZASFUHFC-UHFFFAOYSA-N	164.19	Pred	-1.13	Pred	N		3	9	0	0	1	0	0	0	0	2	0	0	0	0	0	202.693	203.667	256.857	313.286	370.741	428.751	487.02	545.362	603.653	661.812	719.781	777.543	835.081	892.375
CN(NC)CBr	8002	153.023	C3H9BrN2	1-(bromomethyl)-1,2-dimethylhydrazine	15	6	InChI=1S/C3H9BrN2/c1-5-6(2)3-4/h5H,3H2,1-2H3	InChIKey=NKXNKUCLTPTZOF-UHFFFAOYSA-N	144.55	Pred	-16.96	Pred	N		3	9	0	0	1	0	0	0	0	2	0	0	0	0	0	210.425	211.415	265.446	322.628	380.77	439.42	498.292	557.211	616.053	674.751	733.247	791.518	849.557	907.344
C(Br)N(C(C))N	8003	153.023	C3H9BrN2	1-(bromomethyl)-1-ethylhydrazine	15	6	InChI=1S/C3H9BrN2/c1-2-6(5)3-4/h2-3,5H2,1H3	InChIKey=PTAIGHMHPQUHSY-UHFFFAOYSA-N	161.7	Pred	3.35	Pred	N		3	9	0	0	1	0	0	0	0	2	0	0	0	0	0	189.616	190.629	245.63	303.783	362.888	422.505	482.351	542.243	602.069	661.745	721.231	780.494	839.531	898.323
C(Br)NNC(C)	8004	153.023	C3H9BrN2	1-(bromomethyl)-2-ethylhydrazine	15	6	InChI=1S/C3H9BrN2/c1-2-5-6-3-4/h5-6H,2-3H2,1H3	InChIKey=AOPAKSKZXFDASN-UHFFFAOYSA-N	164.19	Pred	-1.13	Pred	N		3	9	0	0	1	0	0	0	0	2	0	0	0	0	0	185.664	186.651	240.296	297.167	355.044	413.469	472.141	530.879	589.561	648.11	706.464	764.606	822.522	880.192
CN(NCBr)C	8005	153.023	C3H9BrN2	2-(bromomethyl)-1,1-dimethylhydrazine	15	6	InChI=1S/C3H9BrN2/c1-6(2)5-3-4/h5H,3H2,1-2H3	InChIKey=DCQXRQZFHPVTHR-UHFFFAOYSA-N	144.55	Pred	-16.96	Pred	N		3	9	0	0	1	0	0	0	0	2	0	0	0	0	0	204.334	205.307	258.357	314.531	371.632	429.23	487.037	544.881	602.646	660.257	717.664	774.841	831.787	888.483
CSC(Br)=C	8006	153.037	C3H5BrS	(1-bromovinyl)(methyl)sulfane	10	5	InChI=1S/C3H5BrS/c1-3(4)5-2/h1H2,2H3	InChIKey=ANHSZASWRNYGNG-UHFFFAOYSA-N	137.31	Pred	-52.3	Pred	N		3	5	0	0	1	0	0	0	0	0	0	0	1	0	0	90.774	90.975	104.789	121.496	138.955	156.873	175.076	194.538	218.975	243.354	267.64	291.839	315.932	339.933
CSC=CBr	8007	153.037	C3H5BrS	(2-bromovinyl)(methyl)sulfane	10	5	InChI=1S/C3H5BrS/c1-5-3-2-4/h2-3H,1H3	InChIKey=HEJORMGLROEBKN-UHFFFAOYSA-N	151.92	Pred	-42.71	Pred	N		3	5	0	0	1	0	0	0	0	0	0	0	1	0	0	89.624	89.815	103.167	119.468	136.56	154.14	172.016	191.164	215.302	239.382	263.378	287.283	311.096	334.809
BrCSC=C	8008	153.037	C3H5BrS	(bromomethyl)(vinyl)sulfane	10	5	InChI=1S/C3H5BrS/c1-2-5-3-4/h2H,1,3H2	InChIKey=RGJQGIWGGRQQCM-UHFFFAOYSA-N	143.44	Pred	-43.53	Pred	N		3	5	0	0	1	0	0	0	0	0	0	0	1	0	0	109.503	109.714	124.135	141.562	159.819	178.581	197.655	218.009	243.362	268.659	293.881	319.013	344.057	368.999
SC1(CC1)Br	8009	153.037	C3H5BrS	1-bromocyclopropane-1-thiol	10	5	InChI=1S/C3H5BrS/c4-3(5)1-2-3/h5H,1-2H2	InChIKey=BDAKMXXAHXJFRI-UHFFFAOYSA-N	150.47	Pred	-18.65	Pred	N		3	5	0	0	1	0	0	0	0	0	0	0	1	0	0	125.519	125.755	141.374	160.007	179.452	199.388	219.62	241.121	267.602	294.019	320.354	346.591	372.732	398.772
SC(C=C)Br	8010	153.037	C3H5BrS	1-bromoprop-2-ene-1-thiol	10	5	InChI=1S/C3H5BrS/c1-2-3(4)5/h2-3,5H,1H2	InChIKey=SJSLBABNEPARSZ-UHFFFAOYSA-N	143.37	Pred	-50.02	Pred	N		3	5	0	0	1	0	0	0	0	0	0	0	1	0	0	89.454	89.663	104.017	121.333	139.448	158.049	176.961	197.138	222.308	247.42	272.451	297.389	322.232	346.978
BrCC1CS1	8011	153.037	C3H5BrS	2-(bromomethyl)thiirane	10	5	InChI=1S/C3H5BrS/c4-1-3-2-5-3/h3H,1-2H2	InChIKey=VTFRCOGCPHVIHW-UHFFFAOYSA-N	146.46	Pred	-11.27	Pred	N		3	5	0	0	1	0	0	0	0	0	0	0	1	0	0	112.446	112.672	128.082	146.652	166.13	186.164	206.537	228.21	254.894	281.533	308.097	334.58	360.973	387.27
BrC1(C)CS1	8012	153.037	C3H5BrS	2-bromo-2-methylthiirane	10	5	InChI=1S/C3H5BrS/c1-3(4)2-5-3/h2H2,1H3	InChIKey=QVGWJDIUFXVDHM-UHFFFAOYSA-N	134.62	Pred	-2.78	Pred	N		3	5	0	0	1	0	0	0	0	0	0	0	1	0	0	110.922	111.156	126.667	145.224	164.619	184.53	204.756	226.26	252.764	279.209	305.579	331.86	358.046	384.132
BrC1C(C)S1	8013	153.037	C3H5BrS	2-bromo-3-methylthiirane	10	5	InChI=1S/C3H5BrS/c1-2-3(4)5-2/h2-3H,1H3	InChIKey=QAGSGSLQGHCCQC-UHFFFAOYSA-N	139.99	Pred	-15.28	Pred	N		3	5	0	0	1	0	0	0	0	0	0	0	1	0	0	116.521	116.753	132.346	151.029	170.601	190.707	211.146	232.879	259.614	286.298	312.917	339.444	365.884	392.227
SC1CC1Br	8014	153.037	C3H5BrS	2-bromocyclopropane-1-thiol	10	5	InChI=1S/C3H5BrS/c4-2-1-3(2)5/h2-3,5H,1H2	InChIKey=BTKCRMVPHPDCIU-UHFFFAOYSA-N	155.69	Pred	-31.19	Pred	N		3	5	0	0	1	0	0	0	0	0	0	0	1	0	0	123.262	123.496	139.025	157.614	177.04	196.975	217.217	238.73	265.234	291.676	318.034	344.297	370.468	396.535
SCC(Br)=C	8015	153.037	C3H5BrS	2-bromoprop-2-ene-1-thiol	10	5	InChI=1S/C3H5BrS/c1-3(4)2-5/h5H,1-2H2	InChIKey=ZXGBAFRWWUZPNF-UHFFFAOYSA-N	150.69	Pred	-47.36	Pred	N		3	5	0	0	1	0	0	0	0	0	0	0	1	0	0	86.137	86.344	100.537	117.696	135.649	154.087	172.822	192.825	217.819	242.749	267.597	292.352	317.011	341.568
BrC1SCC1	8016	153.037	C3H5BrS	2-bromothietane	10	5	InChI=1S/C3H5BrS/c4-3-1-2-5-3/h3H,1-2H2	InChIKey=YNHUUTQTMULBMI-UHFFFAOYSA-N	148.49	Pred	-12.44	Pred	N		3	5	0	0	1	0	0	0	0	0	0	0	1	0	0	74.983	75.224	91.293	110.575	130.799	151.594	172.748	195.203	222.671	250.095	277.452	304.727	331.911	359.006
SC(C=CBr)	8017	153.037	C3H5BrS	3-bromoprop-2-ene-1-thiol	10	5	InChI=1S/C3H5BrS/c4-2-1-3-5/h1-2,5H,3H2	InChIKey=GGQUOESKWZAONO-UHFFFAOYSA-N	164.95	Pred	-37.88	Pred	N		3	5	0	0	1	0	0	0	0	0	0	0	1	0	0	88.217	88.424	102.659	119.88	137.919	156.464	175.321	195.458	220.585	245.661	270.648	295.556	320.367	345.084
BrC1CSC1	8018	153.037	C3H5BrS	3-bromothietane	10	5	InChI=1S/C3H5BrS/c4-3-1-5-2-3/h3H,1-2H2	InChIKey=DCLZQESHEPVMNO-UHFFFAOYSA-N	148.49	Pred	-12.44	Pred	N		3	5	0	0	1	0	0	0	0	0	0	0	1	0	0	77.327	77.574	93.94	113.523	134.039	155.126	176.558	199.298	227.046	254.746	282.38	309.928	337.381	364.747
ClC(C1)=C1Br	8023	153.403	C3H2BrCl	1-bromo-2-chlorocycloprop-1-ene	7	5	InChI=1S/C3H2BrCl/c4-2-1-3(2)5/h1H2	InChIKey=VSUHHLWWOPEBAV-UHFFFAOYSA-N	123.61	Pred	-26.69	Pred	N		3	2	0	0	1	1	0	0	0	0	0	0	0	0	0	276.814	276.845	281.6	288.067	294.688	301.409	308.2	315.032	321.888	328.762	335.629	342.503	349.364	356.211
BrC1=CC1Cl	8024	153.403	C3H2BrCl	1-bromo-3-chlorocycloprop-1-ene	7	5	InChI=1S/C3H2BrCl/c4-2-1-3(2)5/h1,3H	InChIKey=DBAOBWQVTMSMDZ-UHFFFAOYSA-N	133.44	Pred	-32.2	Pred	N		3	2	0	0	1	1	0	0	0	0	0	0	0	0	0	255.842	255.875	260.736	267.292	273.977	280.75	287.567	294.42	301.283	308.147	315.014	321.865	328.708	335.537
ClCC#CBr	8025	153.403	C3H2BrCl	1-bromo-3-chloroprop-1-yne	7	5	InChI=1S/C3H2BrCl/c4-2-1-3-5/h3H2	InChIKey=CDQVHJQUZJVIRE-UHFFFAOYSA-N	156.91	Pred	12.1	Pred	N		3	2	0	0	1	1	0	0	0	0	0	0	0	0	0	208.807	208.82	212.904	218.648	224.532	230.513	236.565	242.661	248.786	254.928	261.075	267.227	273.375	279.514
ClC1=CC1Br	8026	153.403	C3H2BrCl	3-bromo-1-chlorocycloprop-1-ene	7	5	InChI=1S/C3H2BrCl/c4-2-1-3(2)5/h1-2H	InChIKey=KAWWGUSNUZUBHE-UHFFFAOYSA-N	118.88	Pred	-36.45	Pred	N		3	2	0	0	1	1	0	0	0	0	0	0	0	0	0	262.853	262.886	267.726	274.279	280.97	287.756	294.593	301.463	308.354	315.253	322.144	329.026	335.909	342.772
BrCC#CCl	8027	153.403	C3H2BrCl	3-bromo-1-chloroprop-1-yne	7	5	InChI=1S/C3H2BrCl/c4-2-1-3-5/h2H2	InChIKey=ZVJUETPSURMLGY-UHFFFAOYSA-N	130.61	Pred	4.42	Pred	N		3	2	0	0	1	1	0	0	0	0	0	0	0	0	0	212.258	212.271	216.316	222.039	227.907	233.885	239.939	246.038	252.171	258.328	264.492	270.655	276.82	282.978
BrC1(Cl)C=C1	8028	153.403	C3H2BrCl	3-bromo-3-chlorocycloprop-1-ene	7	5	InChI=1S/C3H2BrCl/c4-3(5)1-2-3/h1-2H	InChIKey=NNEDVXVECSBWLF-UHFFFAOYSA-N	110.59	Pred	-33.18	Pred	N		3	2	0	0	1	1	0	0	0	0	0	0	0	0	0	255.577	255.616	260.731	267.498	274.36	281.29	288.249	295.23	302.218	309.2	316.172	323.136	330.086	337.017
BrC(C#C)Cl	8029	153.403	C3H2BrCl	3-bromo-3-chloroprop-1-yne	7	5	InChI=1S/C3H2BrCl/c1-2-3(4)5/h1,3H	InChIKey=QTZMIQPRLQRYCQ-UHFFFAOYSA-N	122.72	Pred	-34.95	Pred	N		3	2	0	0	1	1	0	0	0	0	0	0	0	0	0	203.731	203.749	208.131	214.148	220.266	226.455	232.694	238.962	245.251	251.551	257.847	264.14	270.424	276.701
ClC(Cl)(Cl)Cl	8031	153.811	CCl4	perchloromethane	5	5	InChI=1S/CCl4/c2-1(3,4)5	InChIKey=VZGDMQKNWNREIO-UHFFFAOYSA-N	76.8	Exp	-23	Exp	Y	(Gribble 2003)	1	0	0	0	0	4	0	0	0	0	0	0	0	0	0	-56.237	-55.955	-41.944	-28.164	-14.584	-1.161	12.125	25.3	38.379	51.374	64.303	77.161	89.965	102.722
C=CI	8032	153.95	C2H3I	iodoethene	6	3	InChI=1S/C2H3I/c1-2-3/h2H,1H2	InChIKey=GHXZPUGJZVBLGC-UHFFFAOYSA-N	56	Exp	-83.68	Pred	N		2	3	0	0	0	0	0	0	1	0	0	0	0	0	0	118.203	118.164	116.938	120.342	126.846	133.606	140.54	147.591	154.718	161.902	169.109	176.338	183.571	190.81
NC(Br)(F)(C=C)	8033	153.982	C3H5BrFN	1-bromo-1-fluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5BrFN/c1-2-3(4,5)6/h2H,1,6H2	InChIKey=XHLAIJIQISNQTG-UHFFFAOYSA-N	117.95	Pred	-25.04	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-76.665	-76.122	-45.305	-12.275	21.168	54.827	88.572	122.319	156.019	189.637	223.139	256.527	289.794	322.924
NC(Br)(C1)(C1F)	8034	153.982	C3H5BrFN	1-bromo-2-fluorocyclopropan-1-amine	11	6	InChI=1S/C3H5BrFN/c4-3(6)1-2(3)5/h2H,1,6H2	InChIKey=FXMWPYGHQNEHTC-UHFFFAOYSA-N	127.82	Pred	-3.68	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-5.727	-5.164	26.807	61.08	95.804	130.771	165.826	200.892	235.914	270.85	305.671	340.374	374.949	409.4
NC(Br)(C(F)=C)	8035	153.982	C3H5BrFN	1-bromo-2-fluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5BrFN/c1-2(5)3(4)6/h3H,1,6H2	InChIKey=DNJRWSZCAUPQPF-UHFFFAOYSA-N	120.83	Pred	-39.89	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-69.476	-68.941	-38.525	-5.845	27.285	60.658	94.13	127.62	161.076	194.448	227.717	260.875	293.916	326.824
NC(Br)(C=CF)	8036	153.982	C3H5BrFN	1-bromo-3-fluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5BrFN/c4-3(6)1-2-5/h1-3H,6H2	InChIKey=CKXRGFYKXBSKMY-UHFFFAOYSA-N	135.86	Pred	-30.18	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-68.207	-67.681	-37.737	-5.499	27.21	60.186	93.277	126.403	159.49	192.515	225.437	258.25	290.94	323.509
BrC(F)C1CN1	8037	153.982	C3H5BrFN	2-(bromofluoromethyl)aziridine	11	6	InChI=1S/C3H5BrFN/c4-3(5)2-1-6-2/h2-3,6H,1H2	InChIKey=XDFPYLJOGFAXNZ-UHFFFAOYSA-N	131.85	Pred	-8.95	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	31.75	32.306	64.064	98.309	133.13	168.262	203.529	238.843	274.127	309.332	344.442	379.439	414.313	449.061
FC1(CBr)CN1	8038	153.982	C3H5BrFN	2-(bromomethyl)-2-fluoroaziridine	11	6	InChI=1S/C3H5BrFN/c4-1-3(5)2-6-3/h6H,1-2H2	InChIKey=VVBHAUWCMRLDLD-UHFFFAOYSA-N	133.56	Pred	11	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	16.023	16.574	48.177	82.227	116.818	151.691	186.685	221.707	256.689	291.597	326.39	361.068	395.621	430.045
FC1C(CBr)N1	8039	153.982	C3H5BrFN	2-(bromomethyl)-3-fluoroaziridine	11	6	InChI=1S/C3H5BrFN/c4-1-2-3(5)6-2/h2-3,6H,1H2	InChIKey=UXOCCWLVGORVTK-UHFFFAOYSA-N	138.94	Pred	-1.5	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	24.842	25.396	57.071	91.235	125.967	161.001	196.17	231.376	266.549	301.649	336.642	371.524	406.279	440.907
NC(F)(C1)(C1Br)	8040	153.982	C3H5BrFN	2-bromo-1-fluorocyclopropan-1-amine	11	6	InChI=1S/C3H5BrFN/c4-2-1-3(2,5)6/h2H,1,6H2	InChIKey=OYGOJPFZKXXZJH-UHFFFAOYSA-N	127.82	Pred	-3.68	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-10.826	-10.265	21.698	55.993	90.754	125.758	160.863	195.973	231.043	266.023	300.893	335.647	370.277	404.768
NC(F)(C(Br)=C)	8041	153.982	C3H5BrFN	2-bromo-1-fluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5BrFN/c1-2(4)3(5)6/h3H,1,6H2	InChIKey=OLJDTFGTSVDWQQ-UHFFFAOYSA-N	120.83	Pred	-39.89	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-47.916	-47.374	-16.459	16.741	50.39	84.287	118.285	152.301	186.277	220.175	253.967	287.642	321.197	354.623
BrC1(CF)CN1	8042	153.982	C3H5BrFN	2-bromo-2-(fluoromethyl)aziridine	11	6	InChI=1S/C3H5BrFN/c4-3(1-5)2-6-3/h6H,1-2H2	InChIKey=QJPINZIDGMMMLF-UHFFFAOYSA-N	133.56	Pred	11	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	39.125	39.68	71.145	105.056	139.505	174.247	209.116	244.014	278.874	313.663	348.341	382.901	417.34	451.649
BrC1(F)C(C)N1	8043	153.982	C3H5BrFN	2-bromo-2-fluoro-3-methylaziridine	11	6	InChI=1S/C3H5BrFN/c1-2-3(4,5)6-2/h2,6H,1H3	InChIKey=BGKYZDJAHMBIJE-UHFFFAOYSA-N	126.93	Pred	6.94	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	18.788	19.346	51.093	85.195	119.788	154.639	189.6	224.573	259.498	294.344	329.074	363.685	398.169	432.529
BrC1(F)NCC1	8044	153.982	C3H5BrFN	2-bromo-2-fluoroazetidine	11	6	InChI=1S/C3H5BrFN/c4-3(5)1-2-6-3/h6H,1-2H2	InChIKey=UFXQWEPDLRJEQI-UHFFFAOYSA-N	135.64	Pred	9.84	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-41.601	-41.024	-8.206	27.088	62.932	99.067	135.331	171.624	207.882	244.062	280.135	316.09	351.923	387.629
NC(C1)(C1(Br)F)	8045	153.982	C3H5BrFN	2-bromo-2-fluorocyclopropan-1-amine	11	6	InChI=1S/C3H5BrFN/c4-3(5)1-2(3)6/h2H,1,6H2	InChIKey=LKUPHLVMGDKISG-UHFFFAOYSA-N	127.82	Pred	-3.68	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	14.542	15.097	46.614	80.453	114.752	149.302	183.949	218.613	253.234	287.77	322.2	356.511	390.695	424.753
BrC1C(CF)N1	8046	153.982	C3H5BrFN	2-bromo-3-(fluoromethyl)aziridine	11	6	InChI=1S/C3H5BrFN/c4-3-2(1-5)6-3/h2-3,6H,1H2	InChIKey=OVHOAMXQGZXPIE-UHFFFAOYSA-N	138.94	Pred	-1.5	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	40.448	40.996	72.382	106.259	140.718	175.485	210.401	245.347	280.273	315.124	349.874	384.508	419.025	453.412
FC1C(Br)(C)N1	8047	153.982	C3H5BrFN	2-bromo-3-fluoro-2-methylaziridine	11	6	InChI=1S/C3H5BrFN/c1-3(4)2(5)6-3/h2,6H,1H3	InChIKey=FETXFGXHWCJKNI-UHFFFAOYSA-N	126.93	Pred	6.94	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	15.438	15.996	47.764	81.891	116.504	151.372	186.342	221.32	256.251	291.097	325.827	360.44	394.918	429.269
BrC1NCC1F	8048	153.982	C3H5BrFN	2-bromo-3-fluoroazetidine	11	6	InChI=1S/C3H5BrFN/c4-3-2(5)1-6-3/h2-3,6H,1H2	InChIKey=DSMRTLNACXOBJF-UHFFFAOYSA-N	141	Pred	-2.66	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-18.906	-18.332	14.26	49.388	85.114	121.159	157.35	193.579	229.786	265.916	301.946	337.864	373.656	409.328
NC(C1Br)(C1F)	8049	153.982	C3H5BrFN	2-bromo-3-fluorocyclopropan-1-amine	11	6	InChI=1S/C3H5BrFN/c4-1-2(5)3(1)6/h1-3H,6H2	InChIKey=VRDJJUNDZCSGAO-UHFFFAOYSA-N	133.26	Pred	-16.17	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	16.461	17.018	48.655	82.665	117.178	151.969	186.876	221.806	256.705	291.522	326.241	360.842	395.319	429.677
NC(C(Br)=CF)	8050	153.982	C3H5BrFN	2-bromo-3-fluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5BrFN/c4-3(1-5)2-6/h1H,2,6H2	InChIKey=OHJKRJKXPMOELV-UHFFFAOYSA-N	143.28	Pred	-27.49	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-22.065	-21.527	9.361	42.578	76.29	110.283	144.411	178.568	212.709	246.773	280.744	314.605	348.35	381.972
BrC1CC(F)N1	8051	153.982	C3H5BrFN	2-bromo-4-fluoroazetidine	11	6	InChI=1S/C3H5BrFN/c4-2-1-3(5)6-2/h2-3,6H,1H2	InChIKey=XTJOTJAIZPWUAR-UHFFFAOYSA-N	141	Pred	-2.66	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-31.348	-30.769	1.93	37.145	72.935	109.035	145.27	181.531	217.763	253.92	289.972	325.901	361.717	397.396
NC(F)(C=CBr)	8052	153.982	C3H5BrFN	3-bromo-1-fluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5BrFN/c4-2-1-3(5)6/h1-3H,6H2	InChIKey=FBGJIQIQDKLJCP-UHFFFAOYSA-N	135.86	Pred	-30.18	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-52.029	-51.494	-20.886	12.056	45.493	79.195	113.02	146.879	180.705	214.457	248.11	281.655	315.077	348.377
BrC1C(F)(C)N1	8053	153.982	C3H5BrFN	3-bromo-2-fluoro-2-methylaziridine	11	6	InChI=1S/C3H5BrFN/c1-3(5)2(4)6-3/h2,6H,1H3	InChIKey=VVGZTYQGPNYIIK-UHFFFAOYSA-N	126.93	Pred	6.94	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	11.192	11.748	43.309	77.23	111.631	146.285	181.038	215.795	250.506	285.133	319.638	354.021	388.283	422.407
FC1NCC1Br	8054	153.982	C3H5BrFN	3-bromo-2-fluoroazetidine	11	6	InChI=1S/C3H5BrFN/c4-2-1-6-3(2)5/h2-3,6H,1H2	InChIKey=RWXIKAAFFDBISJ-UHFFFAOYSA-N	141	Pred	-2.66	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-17.987	-17.41	15.235	50.437	86.245	122.382	158.664	194.994	231.295	267.531	303.659	339.681	375.578	411.344
NC(C(F)=CBr)	8055	153.982	C3H5BrFN	3-bromo-2-fluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5BrFN/c4-1-3(5)2-6/h1H,2,6H2	InChIKey=AWCWTEOFTJNUER-UHFFFAOYSA-N	143.28	Pred	-27.49	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-38.907	-38.382	-8.419	23.874	56.654	89.713	122.893	156.101	189.287	222.397	255.412	288.317	321.105	353.762
BrC1(F)CNC1	8056	153.982	C3H5BrFN	3-bromo-3-fluoroazetidine	11	6	InChI=1S/C3H5BrFN/c4-3(5)1-6-2-3/h6H,1-2H2	InChIKey=XBWJTTVGAVUENZ-UHFFFAOYSA-N	135.64	Pred	9.84	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-17.21	-16.63	16.144	51.43	87.303	123.486	159.815	196.175	232.513	268.775	304.931	340.979	376.907	412.709
NC(C=C(Br)F)	8057	153.982	C3H5BrFN	3-bromo-3-fluoroprop-2-en-1-amine	11	6	InChI=1S/C3H5BrFN/c4-3(5)1-2-6/h1H,2,6H2	InChIKey=LLANKDZVRILPGI-UHFFFAOYSA-N	143.28	Pred	-27.49	Pred	N		3	5	0	0	1	0	1	0	0	1	0	0	0	0	0	-34.973	-34.454	-4.689	27.391	59.963	92.808	125.787	158.793	191.779	224.696	257.515	290.226	322.821	355.287
NCOC(C)Br	8059	154.007	C3H8BrNO	(1-bromoethoxy)methanamine	14	6	InChI=1S/C3H8BrNO/c1-3(4)6-2-5/h3H,2,5H2,1H3	InChIKey=ODPFKRUVTSRFMG-UHFFFAOYSA-N	150.01	Pred	-12.69	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-101.809	-100.942	-53.496	-3.198	47.873	99.348	150.996	202.661	254.254	305.704	356.976	408.054	458.918	509.567
NCOC(CBr)	8060	154.007	C3H8BrNO	(2-bromoethoxy)methanamine	14	6	InChI=1S/C3H8BrNO/c4-1-2-6-3-5/h1-3,5H2	InChIKey=OUFGZENZKPDJIR-UHFFFAOYSA-N	163.14	Pred	-1.35	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-65.905	-65.041	-17.735	32.522	83.617	135.161	186.902	238.685	290.409	342.005	393.434	444.669	495.699	546.517
NC(OCBr)C	8061	154.007	C3H8BrNO	1-(bromomethoxy)ethan-1-amine	14	6	InChI=1S/C3H8BrNO/c1-3(5)6-2-4/h3H,2,5H2,1H3	InChIKey=BSMCCJCMUIDWRV-UHFFFAOYSA-N	150.01	Pred	-12.69	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-77.661	-76.772	-28.24	23.14	75.291	127.839	180.556	233.292	285.954	338.47	390.811	442.949	494.88	546.587
CNCOCBr	8062	154.007	C3H8BrNO	1-(bromomethoxy)-N-methylmethanamine	14	6	InChI=1S/C3H8BrNO/c1-5-3-6-2-4/h5H,2-3H2,1H3	InChIKey=RWDCGQBJVVREOE-UHFFFAOYSA-N	146.04	Pred	-21.64	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-40.796	-39.926	7.931	58.734	110.376	162.472	214.759	267.087	319.351	371.479	423.437	475.2	526.752	578.088
NC(Br)C(O)(C)	8063	154.007	C3H8BrNO	1-amino-1-bromopropan-2-ol	14	6	InChI=1S/C3H8BrNO/c1-2(6)3(4)5/h2-3,6H,5H2,1H3	InChIKey=VNMAFKSYUWKPGJ-UHFFFAOYSA-N	187.85	Pred	10.16	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-122.063	-121.181	-73.055	-22.144	29.489	81.501	133.659	185.822	237.904	289.839	341.591	393.135	444.478	495.592
NCC(O)(Br)(C)	8064	154.007	C3H8BrNO	1-amino-2-bromopropan-2-ol	14	6	InChI=1S/C3H8BrNO/c1-3(4,6)2-5/h6H,2,5H2,1H3	InChIKey=HXPBOKNWFCMFGS-UHFFFAOYSA-N	182.49	Pred	24.8	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-122.018	-121.13	-72.768	-21.64	30.204	82.422	134.782	187.155	239.437	291.572	343.524	395.275	446.809	498.124
NCC(O)(CBr)	8065	154.007	C3H8BrNO	1-amino-3-bromopropan-2-ol	14	6	InChI=1S/C3H8BrNO/c4-1-3(6)2-5/h3,6H,1-2,5H2	InChIKey=CZRYJTQYWQLCGL-UHFFFAOYSA-N	200.02	Pred	21.21	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-82.086	-81.224	-33.921	16.246	67.197	118.558	170.086	221.648	273.13	324.481	375.649	426.626	477.392	527.939
NC(C)(OC)Br	8066	154.007	C3H8BrNO	1-bromo-1-methoxyethan-1-amine	14	6	InChI=1S/C3H8BrNO/c1-3(4,5)6-2/h5H2,1-2H3	InChIKey=CHPWKDZGXJJDGR-UHFFFAOYSA-N	141.19	Pred	-6.55	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-100.27	-99.393	-51.533	-1.016	50.154	101.648	153.26	204.853	256.348	307.681	358.823	409.753	460.468	510.953
CNC(OC)Br	8067	154.007	C3H8BrNO	1-bromo-1-methoxy-N-methylmethanamine	14	6	InChI=1S/C3H8BrNO/c1-5-3(4)6-2/h3,5H,1-2H3	InChIKey=WCXXLFHNAWHHOG-UHFFFAOYSA-N	132.48	Pred	-33.1	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-57.704	-56.823	-8.638	42.392	94.196	146.41	198.782	251.18	303.495	355.673	407.657	459.448	511.025	562.376
CNCC(O)(Br)	8068	154.007	C3H8BrNO	1-bromo-2-(methylamino)ethan-1-ol	14	6	InChI=1S/C3H8BrNO/c1-5-2-3(4)6/h3,5-6H,2H2,1H3	InChIKey=IDUHPYYOLTTYLK-UHFFFAOYSA-N	184.17	Pred	1.28	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-74.204	-73.331	-25.605	24.986	76.365	128.156	180.124	232.113	284.03	335.805	387.406	438.803	489.994	540.964
NC(COC)Br	8069	154.007	C3H8BrNO	1-bromo-2-methoxyethan-1-amine	14	6	InChI=1S/C3H8BrNO/c1-6-2-3(4)5/h3H,2,5H2,1H3	InChIKey=LSWNCJXCSDICED-UHFFFAOYSA-N	150.01	Pred	-12.69	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-62.578	-61.703	-13.782	36.985	88.523	140.47	192.589	244.725	296.791	348.716	400.468	452.016	503.356	554.475
BrCNCOC	8070	154.007	C3H8BrNO	1-bromo-N-(methoxymethyl)methanamine	14	6	InChI=1S/C3H8BrNO/c1-6-3-5-2-4/h5H,2-3H2,1H3	InChIKey=LGONNAXAQBSJKS-UHFFFAOYSA-N	146.04	Pred	-21.64	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-66.47	-65.634	-19.57	29.407	79.198	129.422	179.832	230.271	280.641	330.879	380.934	430.795	480.447	529.878
C(Br)NCC(O)	8071	154.007	C3H8BrNO	2-((bromomethyl)amino)ethan-1-ol	14	6	InChI=1S/C3H8BrNO/c4-3-5-1-2-6/h5-6H,1-3H2	InChIKey=HXJFTUOBAMQEPR-UHFFFAOYSA-N	202.88	Pred	14.24	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-95.93	-95.101	-49.543	-1.091	48.155	97.823	147.667	197.542	247.344	297.007	346.496	395.787	444.867	493.729
NCCOC(Br)	8072	154.007	C3H8BrNO	2-(bromomethoxy)ethan-1-amine	14	6	InChI=1S/C3H8BrNO/c4-3-6-2-1-5/h1-3,5H2	InChIKey=RLAFBOPTXABQNJ-UHFFFAOYSA-N	163.14	Pred	-1.35	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-31.357	-30.471	17.925	69.269	121.445	174.068	226.884	279.746	332.538	385.207	437.705	490.003	542.103	593.975
NC(C)C(O)(Br)	8073	154.007	C3H8BrNO	2-amino-1-bromopropan-1-ol	14	6	InChI=1S/C3H8BrNO/c1-2(5)3(4)6/h2-3,6H,5H2,1H3	InChIKey=GHDNNCOEWNMSII-UHFFFAOYSA-N	187.85	Pred	10.16	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-107.641	-106.776	-59.273	-8.98	42.055	93.47	145.038	196.621	248.122	299.484	350.654	401.633	452.391	502.934
NC(Br)(C)C(O)	8074	154.007	C3H8BrNO	2-amino-2-bromopropan-1-ol	14	6	InChI=1S/C3H8BrNO/c1-3(4,5)2-6/h6H,2,5H2,1H3	InChIKey=ROVFPOJMFJHHLF-UHFFFAOYSA-N	198.56	Pred	29.49	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-122.984	-122.093	-73.504	-22.224	29.72	82.002	134.408	186.803	239.099	291.242	343.194	394.933	446.46	497.765
NC(CBr)C(O)	8075	154.007	C3H8BrNO	2-amino-3-bromopropan-1-ol	14	6	InChI=1S/C3H8BrNO/c4-1-3(5)2-6/h3,6H,1-2,5H2	InChIKey=FJANXIFKSNMRFT-UHFFFAOYSA-N	206.41	Pred	23.07	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-88.378	-87.492	-39.07	12.225	64.308	116.803	169.473	222.167	274.789	327.273	379.579	431.69	483.594	535.282
NC(OC)CBr	8076	154.007	C3H8BrNO	2-bromo-1-methoxyethan-1-amine	14	6	InChI=1S/C3H8BrNO/c1-6-3(5)2-4/h3H,2,5H2,1H3	InChIKey=HMADAIYVQSLUKT-UHFFFAOYSA-N	150.01	Pred	-12.69	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-70.345	-69.481	-22.213	27.919	78.832	130.151	181.64	233.158	284.6	335.906	387.026	437.957	488.671	539.168
CNC(Br)C(O)	8077	154.007	C3H8BrNO	2-bromo-2-(methylamino)ethan-1-ol	14	6	InChI=1S/C3H8BrNO/c1-5-3(4)2-6/h3,5-6H,2H2,1H3	InChIKey=UVTYKFJAWCHARO-UHFFFAOYSA-N	190.79	Pred	3.21	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-91.463	-90.582	-42.421	8.592	60.378	112.567	164.927	217.31	269.616	321.778	373.758	425.543	477.121	528.473
NCC(OC)Br	8078	154.007	C3H8BrNO	2-bromo-2-methoxyethan-1-amine	14	6	InChI=1S/C3H8BrNO/c1-6-3(4)2-5/h3H,2,5H2,1H3	InChIKey=WYBIUPYTRYJINN-UHFFFAOYSA-N	150.01	Pred	-12.69	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-55.047	-54.183	-6.827	43.381	94.366	145.76	197.331	248.927	300.446	351.833	403.044	454.047	504.843	555.427
NCCC(O)(Br)	8079	154.007	C3H8BrNO	3-amino-1-bromopropan-1-ol	14	6	InChI=1S/C3H8BrNO/c4-3(6)1-2-5/h3,6H,1-2,5H2	InChIKey=VUAKFSQUJGWBFN-UHFFFAOYSA-N	200.02	Pred	21.21	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-95.36	-94.493	-47.003	3.331	54.437	105.946	157.628	209.332	260.97	312.462	363.784	414.911	465.823	516.523
NCC(Br)C(O)	8080	154.007	C3H8BrNO	3-amino-2-bromopropan-1-ol	14	6	InChI=1S/C3H8BrNO/c4-3(1-5)2-6/h3,6H,1-2,5H2	InChIKey=MLSKPBADEOWGDR-UHFFFAOYSA-N	206.41	Pred	23.07	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-71.862	-70.993	-23.401	27.031	78.238	129.849	181.638	233.44	285.174	336.77	388.19	439.41	490.429	541.218
NC(Br)CC(O)	8081	154.007	C3H8BrNO	3-amino-3-bromopropan-1-ol	14	6	InChI=1S/C3H8BrNO/c4-3(5)1-2-6/h3,6H,1-2,5H2	InChIKey=MULVAKTYMUMZCJ-UHFFFAOYSA-N	206.41	Pred	23.07	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-115.266	-114.394	-66.621	-16.036	35.303	87.035	138.922	190.833	242.665	294.364	345.873	397.189	448.292	499.186
NC(OCC)Br	8082	154.007	C3H8BrNO	bromo(ethoxy)methanamine	14	6	InChI=1S/C3H8BrNO/c1-2-6-3(4)5/h3H,2,5H2,1H3	InChIKey=LSKOQHDPIBKIFL-UHFFFAOYSA-N	150.01	Pred	-12.69	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-100.671	-99.814	-52.773	-2.9	47.73	98.764	149.969	201.185	252.336	303.339	354.162	404.791	455.205	505.404
CN(O)C(C)Br	8083	154.007	C3H8BrNO	N-(1-bromoethyl)-N-methylhydroxylamine	14	6	InChI=1S/C3H8BrNO/c1-3(4)5(2)6/h3,6H,1-2H3	InChIKey=AGEKWYXEDMFFSQ-UHFFFAOYSA-N	249.51	Pred	33.34	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	4.569	5.424	52.426	102.22	152.739	203.638	254.682	305.728	356.684	407.491	458.109	508.515	558.714	608.684
BrC(C)NOC	8084	154.007	C3H8BrNO	N-(1-bromoethyl)-O-methylhydroxylamine	14	6	InChI=1S/C3H8BrNO/c1-3(4)5-6-2/h3,5H,1-2H3	InChIKey=JLJLNEANVQVSFL-UHFFFAOYSA-N	132.48	Pred	-33.1	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	20.551	21.428	69.362	120.146	171.695	223.648	275.761	327.892	379.941	431.845	483.566	535.081	586.386	637.465
BrC(CC)NO	8085	154.007	C3H8BrNO	N-(1-bromopropyl)hydroxylamine	14	6	InChI=1S/C3H8BrNO/c1-2-3(4)5-6/h3,5-6H,2H2,1H3	InChIKey=FBGHNUAKLMHOCS-UHFFFAOYSA-N	205.49	Pred	7.51	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-8.025	-7.142	41.109	92.217	144.112	196.422	248.903	301.412	353.85	406.156	458.285	510.208	561.93	613.435
BrCCN(O)C	8086	154.007	C3H8BrNO	N-(2-bromoethyl)-N-methylhydroxylamine	14	6	InChI=1S/C3H8BrNO/c1-5(6)3-2-4/h6H,2-3H2,1H3	InChIKey=DJQRQFLCVYBJLF-UHFFFAOYSA-N	259.91	Pred	43.88	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	22.693	23.556	70.914	121.14	172.143	223.55	275.122	326.712	378.229	429.602	480.787	531.782	582.556	633.111
BrCCNOC	8087	154.007	C3H8BrNO	N-(2-bromoethyl)-O-methylhydroxylamine	14	6	InChI=1S/C3H8BrNO/c1-6-5-3-2-4/h5H,2-3H2,1H3	InChIKey=RNGQELHPNGUWNL-UHFFFAOYSA-N	146.04	Pred	-21.64	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	47.684	48.556	96.419	147.237	198.891	250.991	303.283	355.612	407.877	460.006	511.959	563.714	615.263	666.595
BrC(C)CNO	8088	154.007	C3H8BrNO	N-(2-bromopropyl)hydroxylamine	14	6	InChI=1S/C3H8BrNO/c1-3(4)2-5-6/h3,5-6H,2H2,1H3	InChIKey=NNKVOAMUGGRJRK-UHFFFAOYSA-N	205.49	Pred	7.51	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	-1.917	-1.042	46.83	97.594	149.159	201.144	253.316	305.518	357.648	409.64	461.464	513.085	564.505	615.707
CN(OC)CBr	8089	154.007	C3H8BrNO	N-(bromomethyl)-N,O-dimethylhydroxylamine	14	6	InChI=1S/C3H8BrNO/c1-5(3-4)6-2/h3H2,1-2H3	InChIKey=ZGNGSYVGQIKBCU-UHFFFAOYSA-N	125.73	Pred	-37.67	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	46.865	47.709	93.955	143.059	192.934	243.206	293.642	344.086	394.442	444.654	494.677	544.492	594.092	643.469
BrCN(O)CC	8090	154.007	C3H8BrNO	N-(bromomethyl)-N-ethylhydroxylamine	14	6	InChI=1S/C3H8BrNO/c1-2-5(6)3-4/h6H,2-3H2,1H3	InChIKey=VNJVJRVLUSABJH-UHFFFAOYSA-N	259.91	Pred	43.88	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	13.695	14.559	61.808	111.904	162.767	214.027	265.444	316.877	368.229	419.439	470.458	521.28	571.885	622.269
BrCNOCC	8091	154.007	C3H8BrNO	N-(bromomethyl)-O-ethylhydroxylamine	14	6	InChI=1S/C3H8BrNO/c1-2-6-5-3-4/h5H,2-3H2,1H3	InChIKey=FCPYVPXXIWFTHZ-UHFFFAOYSA-N	146.04	Pred	-21.64	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	31.36	32.219	79.296	129.319	180.168	231.453	282.931	334.446	385.892	437.197	488.333	539.267	589.994	640.505
CNOC(C)Br	8092	154.007	C3H8BrNO	O-(1-bromoethyl)-N-methylhydroxylamine	14	6	InChI=1S/C3H8BrNO/c1-3(4)6-5-2/h3,5H,1-2H3	InChIKey=ORKTVRMDIZIUMR-UHFFFAOYSA-N	132.48	Pred	-33.1	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	15.195	16.059	63.316	113.44	164.349	215.669	267.161	318.671	370.105	421.395	472.51	523.419	574.118	624.599
NOC(CC)Br	8093	154.007	C3H8BrNO	O-(1-bromopropyl)hydroxylamine	14	6	InChI=1S/C3H8BrNO/c1-2-3(4)6-5/h3H,2,5H2,1H3	InChIKey=DZWOQRJEIGUWLE-UHFFFAOYSA-N	150.01	Pred	-12.69	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	10.353	11.215	58.591	108.848	159.895	211.367	263.013	314.697	366.31	417.789	469.097	520.201	571.104	621.784
CNOCCBr	8094	154.007	C3H8BrNO	O-(2-bromoethyl)-N-methylhydroxylamine	14	6	InChI=1S/C3H8BrNO/c1-5-6-3-2-4/h5H,2-3H2,1H3	InChIKey=DUDVDKJKDLWZSK-UHFFFAOYSA-N	146.04	Pred	-21.64	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	43.522	44.369	90.821	140.22	190.456	241.137	292.008	342.921	393.762	444.472	495.005	545.342	595.478	645.388
NOCC(C)Br	8095	154.007	C3H8BrNO	O-(2-bromopropyl)hydroxylamine	14	6	InChI=1S/C3H8BrNO/c1-3(4)2-6-5/h3H,2,5H2,1H3	InChIKey=GPANLIGEDGTQJK-UHFFFAOYSA-N	150.01	Pred	-12.69	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	27.455	28.315	75.596	125.748	176.705	228.078	279.641	331.235	382.764	434.152	485.37	536.395	587.208	637.806
NOCCCBr	8096	154.007	C3H8BrNO	O-(3-bromopropyl)hydroxylamine	14	6	InChI=1S/C3H8BrNO/c4-2-1-3-6-5/h1-3,5H2	InChIKey=CUNMLQCOZJHBIH-UHFFFAOYSA-N	163.14	Pred	-1.35	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	30.994	31.859	79.254	129.605	180.804	232.463	284.32	336.228	388.074	439.799	491.345	542.71	593.863	644.812
CN(OCBr)C	8097	154.007	C3H8BrNO	O-(bromomethyl)-N,N-dimethylhydroxylamine	14	6	InChI=1S/C3H8BrNO/c1-5(2)6-3-4/h3H2,1-2H3	InChIKey=SBNGHJXACCVWTG-UHFFFAOYSA-N	125.73	Pred	-37.67	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	39.894	40.745	87.543	137.197	187.624	238.446	289.429	340.422	391.332	442.09	492.663	543.028	593.184	643.107
CCNOCBr	8098	154.007	C3H8BrNO	O-(bromomethyl)-N-ethylhydroxylamine	14	6	InChI=1S/C3H8BrNO/c1-2-5-6-3-4/h5H,2-3H2,1H3	InChIKey=KSNXRNCHPVJNMZ-UHFFFAOYSA-N	146.04	Pred	-21.64	Pred	N		3	8	0	0	1	0	0	0	0	1	1	0	0	0	0	41.817	42.674	89.906	140.075	191.074	242.512	294.141	345.805	397.394	448.857	500.139	551.225	602.107	652.763
S\1SSS/C=C/1	8099	154.278	C2H2S4	1,2,3,4-tetrathiine	8	6	InChI=1S/C2H2S4/c1-2-4-6-5-3-1/h1-2H	InChIKey=CHPABBPIINYCBG-UHFFFAOYSA-N	242.07	Pred	61.09	Pred	Y	(Votto et al. 2010, Lim 2011)	2	2	0	0	0	0	0	0	0	0	0	0	4	0	0	128.37	128.272	124.37	123.81	124.877	126.986	129.826	137.546	165.22	192.78	220.235	247.58	274.833	302
S=C(S)C(=S)S	8100	154.278	C2H2S4	ethanebis(dithioic) acid	8	6	InChI=1S/C2H2S4/c3-1(4)2(5)6/h(H,3,4)(H,5,6)	InChIKey=VEODMWBVROANOV-UHFFFAOYSA-N	272.26	Pred	57.41	Pred	N		2	2	0	0	0	0	0	0	0	0	0	0	4	0	0	196.178	196.044	190.107	187.317	186.027	185.655	185.942	191.041	216.042	240.894	265.601	290.176	314.634	338.99
ClC(N1)=C1Br	8101	154.391	C2HBrClN	2-bromo-3-chloro-1H-azirine	6	5	InChI=1S/C2HBrClN/c3-1-2(4)5-1/h5H	InChIKey=BBFLXGZYWQJTBU-UHFFFAOYSA-N	159.72	Pred	5.17	Pred	N		2	1	0	0	1	1	0	0	0	1	0	0	0	0	0	392.965	393.028	399.551	407.629	415.734	423.842	431.946	440.025	448.078	456.111	464.107	472.07	480.011	487.92
O=PC(Br)C	8106	154.931	C2H4BrOP	(1-bromoethyl)(oxo)phosphane	9	5	InChI=1S/C2H4BrOP/c1-2(3)5-4/h2H,1H3	InChIKey=SCMJVFRJJQLDBU-UHFFFAOYSA-N	146.23	Pred	-38.98	Pred	N		2	4	0	0	1	0	0	0	0	0	1	1	0	0	0	-245.525	-245.252	-227.822	-208.398	-188.861	-169.423	-150.204	-131.287	-112.703	-94.475	-75.539	-52.838	-30.271	-8.258
O=PCCBr	8108	154.931	C2H4BrOP	(2-bromoethyl)(oxo)phosphane	9	5	InChI=1S/C2H4BrOP/c3-1-2-5-4/h1-2H2	InChIKey=YAZVYJULLVTMRR-UHFFFAOYSA-N	159.46	Pred	-27.62	Pred	N		2	4	0	0	1	0	0	0	0	0	1	1	0	0	0	-250.034	-249.763	-232.342	-212.853	-193.205	-173.626	-154.249	-135.163	-116.395	-97.982	-78.86	-55.962	-33.195	-10.985
O=P1C(Br)C1	8111	154.931	C2H4BrOP	2-bromophosphirane 1-oxide	9	5	InChI=1S/C2H4BrOP/c3-2-1-5(2)4/h2,5H,1H2	InChIKey=ZQEOQZINBARKHN-UHFFFAOYSA-N	159.16	Pred	-25.16	Pred	N		2	4	0	0	1	0	0	0	0	0	1	1	0	0	0	-70.653	-70.323	-49.779	-26.878	-3.502	20.141	43.923	67.764	91.613	115.437	140.293	169.224	198.32	227.144
BrC(C1F)=C1F	8112	154.942	C3HBrF2	1-bromo-2,3-difluorocycloprop-1-ene	7	6	InChI=1S/C3HBrF2/c4-1-2(5)3(1)6/h2H	InChIKey=XZEHEYSHZPTGSA-UHFFFAOYSA-N	85.61	Pred	-54.27	Pred	N		3	1	0	0	1	0	2	0	0	0	0	0	0	0	0	-14.615	-14.546	-7.751	0.616	9.054	17.537	26.046	34.573	43.11	51.642	60.174	68.694	77.213	85.719
BrC1=CC1(F)F	8113	154.942	C3HBrF2	1-bromo-3,3-difluorocycloprop-1-ene	7	6	InChI=1S/C3HBrF2/c4-2-1-3(2,5)6/h1H	InChIKey=JNZRGWULMHMUMA-UHFFFAOYSA-N	74.67	Pred	-51.77	Pred	N		3	1	0	0	1	0	2	0	0	0	0	0	0	0	0	-70.803	-70.726	-63.57	-54.852	-46.082	-37.284	-28.469	-19.647	-10.823	-2.01	6.798	15.599	24.385	33.16
C(F)(F)(C#CBr)	8114	154.942	C3HBrF2	1-bromo-3,3-difluoroprop-1-yne	7	6	InChI=1S/C3HBrF2/c4-2-1-3(5)6/h3H	InChIKey=PMXYURNLRLJCBK-UHFFFAOYSA-N	85.41	Pred	-30.65	Pred	N		3	1	0	0	1	0	2	0	0	0	0	0	0	0	0	-109.727	-109.665	-103.287	-95.344	-87.332	-79.263	-71.154	-63.028	-54.873	-46.719	-38.558	-30.407	-22.249	-14.096
FC(C1Br)=C1F	8115	154.942	C3HBrF2	3-bromo-1,2-difluorocycloprop-1-ene	7	6	InChI=1S/C3HBrF2/c4-1-2(5)3(1)6/h1H	InChIKey=XDXNZJYUNMUBGJ-UHFFFAOYSA-N	85.61	Pred	-54.27	Pred	N		3	1	0	0	1	0	2	0	0	0	0	0	0	0	0	8.872	8.944	15.726	24.067	32.459	40.892	49.349	57.816	66.296	74.777	83.249	91.714	100.176	108.629
FC1=CC1(F)Br	8116	154.942	C3HBrF2	3-bromo-1,3-difluorocycloprop-1-ene	7	6	InChI=1S/C3HBrF2/c4-3(6)1-2(3)5/h1H	InChIKey=SHCIIGYYTVFJBC-UHFFFAOYSA-N	74.67	Pred	-51.77	Pred	N		3	1	0	0	1	0	2	0	0	0	0	0	0	0	0	-30.432	-30.355	-23.268	-14.641	-5.979	2.707	11.405	20.105	28.809	37.505	46.191	54.867	63.537	72.193
C(Br)(F)(C#CF)	8117	154.942	C3HBrF2	3-bromo-1,3-difluoroprop-1-yne	7	6	InChI=1S/C3HBrF2/c4-3(6)1-2-5/h3H	InChIKey=YLTFZACESDXFSO-UHFFFAOYSA-N	85.41	Pred	-30.65	Pred	N		3	1	0	0	1	0	2	0	0	0	0	0	0	0	0	-70.042	-69.984	-63.893	-56.274	-48.61	-40.904	-33.173	-25.424	-17.653	-9.876	-2.101	5.68	13.449	21.224
C(Br)(F)(F)(C#C)	8118	154.942	C3HBrF2	3-bromo-3,3-difluoroprop-1-yne	7	6	InChI=1S/C3HBrF2/c1-2-3(4,5)6/h1H	InChIKey=MFALHSUPEWHJHT-UHFFFAOYSA-N	66.23	Pred	-57.1	Pred	N		3	1	0	0	1	0	2	0	0	0	0	0	0	0	0	-146.006	-145.932	-139.198	-130.984	-122.776	-114.556	-106.335	-98.118	-89.891	-81.677	-73.468	-65.265	-57.07	-48.886
C(Br)(F)OC=C	8119	154.966	C3H4BrFO	(bromofluoromethoxy)ethene	10	6	InChI=1S/C3H4BrFO/c1-2-6-3(4)5/h2-3H,1H2	InChIKey=AHYQIOKCMGDWCC-UHFFFAOYSA-N	88.89	Pred	-72.74	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-243.452	-243.042	-219.014	-192.885	-166.406	-139.74	-112.994	-86.244	-59.523	-32.874	-6.306	20.167	46.546	72.825
C(Br)OC(F)=C	8120	154.966	C3H4BrFO	1-(bromomethoxy)-1-fluoroethene	10	6	InChI=1S/C3H4BrFO/c1-3(5)6-2-4/h1-2H2	InChIKey=QAKLFOOCMKSTQE-UHFFFAOYSA-N	96.9	Pred	-69.88	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-247.425	-247.02	-223.34	-197.533	-171.371	-145.019	-118.578	-92.134	-65.714	-39.356	-13.081	13.097	39.184	65.17
C(Br)OC=C(F)	8121	154.966	C3H4BrFO	1-(bromomethoxy)-2-fluoroethene	10	6	InChI=1S/C3H4BrFO/c4-3-6-2-1-5/h1-2H,3H2	InChIKey=OYDBVPLSZJITQD-UHFFFAOYSA-N	112.54	Pred	-60	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-208.503	-208.114	-185.053	-159.853	-134.271	-108.477	-82.592	-56.689	-30.808	-4.982	20.759	46.415	71.976	97.44
C(F)OC(Br)=C	8122	154.966	C3H4BrFO	1-bromo-1-(fluoromethoxy)ethene	10	6	InChI=1S/C3H4BrFO/c1-3(4)6-2-5/h1-2H2	InChIKey=ZDSPUULOOFIOSD-UHFFFAOYSA-N	96.9	Pred	-69.88	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-210.156	-209.742	-185.508	-159.156	-132.441	-105.532	-78.539	-51.531	-24.555	2.361	29.191	55.932	82.58	109.122
COC=C(Br)(F)	8123	154.966	C3H4BrFO	1-bromo-1-fluoro-2-methoxyethene	10	6	InChI=1S/C3H4BrFO/c1-6-2-3(4)5/h2H,1H3	InChIKey=CQYAKAOKYASIKT-UHFFFAOYSA-N	106.08	Pred	-68.87	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-214.759	-214.353	-190.529	-164.629	-138.385	-111.95	-85.431	-58.899	-32.399	-5.955	20.405	46.68	72.853	98.931
OC(Br)(F)(C=C)	8124	154.966	C3H4BrFO	1-bromo-1-fluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4BrFO/c1-2-3(4,5)6/h2,6H,1H2	InChIKey=JVAKCZKSUXXCGW-UHFFFAOYSA-N	124.98	Pred	-34.2	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-307.747	-307.324	-282.63	-255.952	-228.999	-201.905	-174.758	-147.628	-120.546	-93.534	-66.609	-39.786	-13.067	13.556
CC(=O)C(Br)(F)	8125	154.966	C3H4BrFO	1-bromo-1-fluoropropan-2-one	10	6	InChI=1S/C3H4BrFO/c1-2(6)3(4)5/h3H,1H3	InChIKey=KJWRNRKUSGGJTF-UHFFFAOYSA-N	112.63	Pred	-51.08	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-318.407	-317.994	-293.724	-267.356	-240.641	-213.736	-186.75	-159.758	-132.798	-105.901	-79.09	-52.37	-25.745	0.774
C(F)OC=C(Br)	8126	154.966	C3H4BrFO	1-bromo-2-(fluoromethoxy)ethene	10	6	InChI=1S/C3H4BrFO/c4-1-2-6-3-5/h1-2H,3H2	InChIKey=FXJZZIQROHEFRP-UHFFFAOYSA-N	112.54	Pred	-60	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-233.201	-232.782	-208.293	-181.626	-154.561	-127.275	-99.881	-72.466	-45.069	-17.729	9.533	36.707	63.788	90.771
COC(Br)=C(F)	8127	154.966	C3H4BrFO	1-bromo-2-fluoro-1-methoxyethene	10	6	InChI=1S/C3H4BrFO/c1-6-3(4)2-5/h2H,1H3	InChIKey=LDIXRDQYNUHVNB-UHFFFAOYSA-N	106.08	Pred	-68.87	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-200.739	-200.323	-175.987	-149.577	-122.826	-95.888	-68.872	-41.85	-14.858	12.074	38.923	65.678	92.34	118.901
OC(Br)(C1)(C1F)	8128	154.966	C3H4BrFO	1-bromo-2-fluorocyclopropan-1-ol	10	6	InChI=1S/C3H4BrFO/c4-3(6)1-2(3)5/h2,6H,1H2	InChIKey=LYDRMGCLUPOQOT-UHFFFAOYSA-N	134.74	Pred	-12.88	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-197.112	-196.675	-171.15	-143.531	-115.586	-87.477	-59.307	-31.146	-3.028	25.016	52.965	80.82	108.573	136.216
OC(Br)(C(F)=C)	8129	154.966	C3H4BrFO	1-bromo-2-fluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4BrFO/c1-2(5)3(4)6/h3,6H,1H2	InChIKey=DVYGHFCZHDUGQK-UHFFFAOYSA-N	138.44	Pred	-45.96	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-274.515	-274.122	-251.004	-225.865	-200.427	-174.829	-149.176	-123.531	-97.927	-72.395	-46.952	-21.598	3.649	28.8
OC(Br)(C=CF)	8130	154.966	C3H4BrFO	1-bromo-3-fluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4BrFO/c4-3(6)1-2-5/h1-3,6H	InChIKey=BYWPFJRQLNGRFA-UHFFFAOYSA-N	153.02	Pred	-36.39	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-272.171	-271.752	-247.319	-220.802	-193.946	-166.913	-139.794	-112.673	-85.578	-58.552	-31.61	-4.75	22.009	48.669
C(Br)C(=O)C(F)	8131	154.966	C3H4BrFO	1-bromo-3-fluoropropan-2-one	10	6	InChI=1S/C3H4BrFO/c4-1-3(6)2-5/h1-2H2	InChIKey=PGXWEBQLPGZQBR-UHFFFAOYSA-N	126.66	Pred	-39.49	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-298.023	-297.613	-273.514	-247.228	-220.528	-193.606	-166.581	-139.53	-112.497	-85.523	-58.624	-31.818	-5.103	21.508
BrC(F)C1CO1	8132	154.966	C3H4BrFO	2-(bromofluoromethyl)oxirane	10	6	InChI=1S/C3H4BrFO/c4-3(5)2-1-6-2/h2-3H,1H2	InChIKey=HJBZYKMVYHBRQV-UHFFFAOYSA-N	100.42	Pred	-57.36	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-180.919	-180.491	-155.517	-128.298	-100.659	-72.79	-44.811	-16.815	11.159	39.074	66.914	94.654	122.31	149.857
FC1(CBr)CO1	8133	154.966	C3H4BrFO	2-(bromomethyl)-2-fluorooxirane	10	6	InChI=1S/C3H4BrFO/c4-1-3(5)2-6-3/h1-2H2	InChIKey=DSSNPACQFKPOAU-UHFFFAOYSA-N	102.23	Pred	-37.38	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-207.3	-206.877	-181.866	-154.644	-127.014	-99.173	-71.238	-43.287	-15.363	12.497	40.267	67.951	95.534	123.021
FC1C(CBr)O1	8134	154.966	C3H4BrFO	2-(bromomethyl)-3-fluorooxirane	10	6	InChI=1S/C3H4BrFO/c4-1-2-3(5)6-2/h2-3H,1H2	InChIKey=XGMRSYBHUCTPTN-UHFFFAOYSA-N	107.89	Pred	-49.8	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-196.321	-195.894	-170.807	-143.467	-115.696	-87.695	-59.589	-31.461	-3.357	24.687	52.655	80.526	108.303	135.983
COC(F)=C(Br)	8135	154.966	C3H4BrFO	2-bromo-1-fluoro-1-methoxyethene	10	6	InChI=1S/C3H4BrFO/c1-6-3(5)2-4/h2H,1H3	InChIKey=OXBAQZAFYKLPAH-UHFFFAOYSA-N	106.08	Pred	-68.87	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-245.789	-245.382	-221.554	-195.639	-169.382	-142.932	-116.403	-89.868	-63.357	-36.909	-10.548	15.724	41.901	67.982
OC(F)(C1)(C1Br)	8136	154.966	C3H4BrFO	2-bromo-1-fluorocyclopropan-1-ol	10	6	InChI=1S/C3H4BrFO/c4-2-1-3(2,5)6/h2,6H,1H2	InChIKey=XZKANMLEBOJIIM-UHFFFAOYSA-N	134.74	Pred	-12.88	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-226.974	-226.534	-200.926	-173.224	-145.187	-116.991	-88.732	-60.478	-32.274	-4.138	23.908	51.852	79.693	107.437
OC(F)(C(Br)=C)	8137	154.966	C3H4BrFO	2-bromo-1-fluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4BrFO/c1-2(4)3(5)6/h3,6H,1H2	InChIKey=AZALMZJEJSDWKZ-UHFFFAOYSA-N	138.44	Pred	-45.96	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-286.482	-286.077	-262.099	-236.083	-209.762	-183.279	-156.742	-130.209	-103.718	-77.3	-50.971	-24.727	1.404	27.442
BrC1(CF)CO1	8138	154.966	C3H4BrFO	2-bromo-2-(fluoromethyl)oxirane	10	6	InChI=1S/C3H4BrFO/c4-3(1-5)2-6-3/h1-2H2	InChIKey=HBSFXGBQQFYDQD-UHFFFAOYSA-N	102.23	Pred	-37.38	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-165.541	-165.125	-140.584	-113.845	-86.701	-59.341	-31.882	-4.411	23.04	50.422	77.719	104.93	132.046	159.055
BrC1(F)C(C)O1	8139	154.966	C3H4BrFO	2-bromo-2-fluoro-3-methyloxirane	10	6	InChI=1S/C3H4BrFO/c1-2-3(4,5)6-2/h2H,1H3	InChIKey=NTINLINSASNOTN-UHFFFAOYSA-N	95.25	Pred	-41.54	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-207.268	-206.834	-181.517	-154.076	-126.276	-98.284	-70.212	-42.132	-14.089	13.884	41.776	69.569	97.271	124.87
OC(C1)(C1(Br)F)	8140	154.966	C3H4BrFO	2-bromo-2-fluorocyclopropan-1-ol	10	6	InChI=1S/C3H4BrFO/c4-3(5)1-2(3)6/h2,6H,1H2	InChIKey=DLMXYOPPTSNIBC-UHFFFAOYSA-N	145.23	Pred	-9.82	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-215.255	-214.817	-189.175	-161.46	-133.416	-105.211	-76.945	-48.69	-20.479	7.661	35.702	63.655	91.502	119.25
BrC1(F)OCC1	8141	154.966	C3H4BrFO	2-bromo-2-fluorooxetane	10	6	InChI=1S/C3H4BrFO/c4-3(5)1-2-6-3/h1-2H2	InChIKey=ANCYECFKYLZUNA-UHFFFAOYSA-N	104.42	Pred	-38.5	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-252.89	-252.436	-225.909	-197.127	-167.919	-138.477	-108.941	-79.384	-49.853	-20.381	9.004	38.3	67.501	96.6
C(=O)C(Br)(F)(C)	8142	154.966	C3H4BrFO	2-bromo-2-fluoropropanal	10	6	InChI=1S/C3H4BrFO/c1-3(4,5)2-6/h2H,1H3	InChIKey=HREJCSBIDXXYIL-UHFFFAOYSA-N	116.98	Pred	-45.07	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-306.037	-305.626	-281.408	-255.158	-228.589	-201.865	-175.076	-148.288	-121.543	-94.87	-68.284	-41.794	-15.409	10.882
BrC1C(CF)O1	8143	154.966	C3H4BrFO	2-bromo-3-(fluoromethyl)oxirane	10	6	InChI=1S/C3H4BrFO/c4-3-2(1-5)6-3/h2-3H,1H2	InChIKey=JGOFYTJIRBTPCJ-UHFFFAOYSA-N	107.89	Pred	-49.8	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-165.247	-164.811	-139.474	-111.89	-83.87	-55.622	-27.261	1.123	29.489	57.793	86.018	114.147	142.193	170.133
FC1C(Br)(C)O1	8144	154.966	C3H4BrFO	2-bromo-3-fluoro-2-methyloxirane	10	6	InChI=1S/C3H4BrFO/c1-3(4)2(5)6-3/h2H,1H3	InChIKey=PCUYEBDWEABMBW-UHFFFAOYSA-N	95.25	Pred	-41.54	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-204.729	-204.294	-178.893	-151.368	-123.485	-95.413	-67.269	-39.12	-11.001	17.042	44.997	72.855	100.618	128.276
OC(C1Br)(C1F)	8145	154.966	C3H4BrFO	2-bromo-3-fluorocyclopropan-1-ol	10	6	InChI=1S/C3H4BrFO/c4-1-2(5)3(1)6/h1-3,6H	InChIKey=DNXZKBALAACGBO-UHFFFAOYSA-N	150.5	Pred	-22.35	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-195.321	-194.894	-169.899	-142.789	-115.33	-87.696	-59.994	-32.294	-4.631	22.956	50.453	77.858	105.163	132.364
BrC1OCC1F	8146	154.966	C3H4BrFO	2-bromo-3-fluorooxetane	10	6	InChI=1S/C3H4BrFO/c4-3-2(5)1-6-3/h2-3H,1H2	InChIKey=XSCDOFHFRRUILI-UHFFFAOYSA-N	110.06	Pred	-50.92	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-213.273	-212.822	-186.605	-158.085	-129.114	-99.9	-70.58	-41.232	-11.905	17.354	46.541	75.635	104.634	133.527
OC(C(Br)=CF)	8147	154.966	C3H4BrFO	2-bromo-3-fluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4BrFO/c4-3(1-5)2-6/h1,6H,2H2	InChIKey=YOLUBAHFVLWBQA-UHFFFAOYSA-N	167.16	Pred	-31.74	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-251.681	-251.284	-227.879	-202.412	-176.618	-150.64	-124.585	-98.525	-72.496	-46.528	-20.647	5.146	30.847	56.444
C(=O)C(Br)(CF)	8148	154.966	C3H4BrFO	2-bromo-3-fluoropropanal	10	6	InChI=1S/C3H4BrFO/c4-3(1-5)2-6/h2-3H,1H2	InChIKey=BOJUXOHDHHPNJF-UHFFFAOYSA-N	126.17	Pred	-51.1	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-275.036	-274.634	-250.878	-224.93	-198.566	-171.968	-145.267	-118.532	-91.822	-65.163	-38.582	-12.09	14.313	40.614
BrC1CC(F)O1	8149	154.966	C3H4BrFO	2-bromo-4-fluorooxetane	10	6	InChI=1S/C3H4BrFO/c4-2-1-3(5)6-2/h2-3H,1H2	InChIKey=FVGOKYIYTKXVNS-UHFFFAOYSA-N	110.06	Pred	-50.92	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-245.286	-244.832	-218.476	-189.817	-160.704	-131.35	-101.888	-72.4	-42.938	-13.537	15.787	45.014	74.15	103.184
OC(F)(C=CBr)	8150	154.966	C3H4BrFO	3-bromo-1-fluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4BrFO/c4-2-1-3(5)6/h1-3,6H	InChIKey=XTLPRHHARVANGA-UHFFFAOYSA-N	153.02	Pred	-36.39	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-289.333	-288.914	-264.384	-237.758	-210.79	-183.634	-156.401	-129.163	-101.957	-74.812	-47.751	-20.784	6.091	32.861
BrC1C(F)(C)O1	8151	154.966	C3H4BrFO	3-bromo-2-fluoro-2-methyloxirane	10	6	InChI=1S/C3H4BrFO/c1-3(5)2(4)6-3/h2H,1H3	InChIKey=ICILGCQQRWSYOY-UHFFFAOYSA-N	95.25	Pred	-41.54	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-216.136	-215.707	-190.471	-163.106	-135.383	-107.478	-79.492	-51.508	-23.563	4.316	32.102	59.796	87.384	114.874
FC1OCC1Br	8152	154.966	C3H4BrFO	3-bromo-2-fluorooxetane	10	6	InChI=1S/C3H4BrFO/c4-2-1-6-3(2)5/h2-3H,1H2	InChIKey=PGTYUVXWOLEBIK-UHFFFAOYSA-N	110.06	Pred	-50.92	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-229.656	-229.205	-202.835	-174.154	-145.007	-115.616	-86.108	-56.579	-27.066	2.379	31.75	61.037	90.221	119.304
OC(C(F)=CBr)	8153	154.966	C3H4BrFO	3-bromo-2-fluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4BrFO/c4-1-3(5)2-6/h1,6H,2H2	InChIKey=BQSSMHGXNZGGPK-UHFFFAOYSA-N	167.16	Pred	-31.74	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-259.255	-258.854	-235.234	-209.556	-183.548	-157.365	-131.109	-104.845	-78.617	-52.451	-26.374	-0.385	25.511	51.304
C(=O)C(F)(CBr)	8154	154.966	C3H4BrFO	3-bromo-2-fluoropropanal	10	6	InChI=1S/C3H4BrFO/c4-1-3(5)2-6/h2-3H,1H2	InChIKey=ZZQPHFUQVFLACP-UHFFFAOYSA-N	126.17	Pred	-51.1	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-285.848	-285.444	-261.563	-235.497	-209.034	-182.35	-155.568	-128.763	-101.977	-75.254	-48.61	-22.056	4.405	30.76
BrC1(F)COC1	8155	154.966	C3H4BrFO	3-bromo-3-fluorooxetane	10	6	InChI=1S/C3H4BrFO/c4-3(5)1-6-2-3/h1-2H2	InChIKey=YJWAFDKUJVPKSH-UHFFFAOYSA-N	104.42	Pred	-38.5	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-216.556	-216.106	-189.773	-161.182	-132.167	-102.917	-73.576	-44.214	-14.878	14.392	43.581	72.674	101.676	130.577
OC(C=C(Br)F)	8156	154.966	C3H4BrFO	3-bromo-3-fluoroprop-2-en-1-ol	10	6	InChI=1S/C3H4BrFO/c4-3(5)1-2-6/h1,6H,2H2	InChIKey=OLSCRMIVVUQDDM-UHFFFAOYSA-N	167.16	Pred	-31.74	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-257.119	-256.712	-232.928	-207.104	-180.952	-154.632	-128.238	-101.841	-75.476	-49.173	-22.954	3.173	29.203	55.134
C(=O)C(C(Br)F)	8157	154.966	C3H4BrFO	3-bromo-3-fluoropropanal	10	6	InChI=1S/C3H4BrFO/c4-3(5)1-2-6/h2-3H,1H2	InChIKey=ZEVHZQXVJJEHCB-UHFFFAOYSA-N	126.17	Pred	-51.1	Pred	N		3	4	0	0	1	0	1	0	0	0	1	0	0	0	0	-298.516	-298.104	-273.843	-247.393	-220.542	-193.458	-166.277	-139.07	-111.885	-84.756	-57.702	-30.738	-3.869	22.901
CPC(C)Br	8158	154.975	C3H8BrP	(1-bromoethyl)(methyl)phosphane	13	5	InChI=1S/C3H8BrP/c1-3(4)5-2/h3,5H,1-2H3	InChIKey=ZFXADDIXEIODOI-UHFFFAOYSA-N	103.68	Pred	-71.46	Pred	N		3	8	0	0	1	0	0	0	0	0	0	1	0	0	0	14.827	15.408	48.743	85.015	122.127	159.733	197.594	235.567	273.551	311.479	350.394	393.324	436.346	479.025
CC(P)CBr	8159	154.975	C3H8BrP	(1-bromopropan-2-yl)phosphane	13	5	InChI=1S/C3H8BrP/c1-3(5)2-4/h3H,2,5H2,1H3	InChIKey=GGOOAQSLNBMVAD-UHFFFAOYSA-N	123.87	Pred	-57.38	Pred	N		3	8	0	0	1	0	0	0	0	0	0	1	0	0	0	27.12	27.717	61.957	99.221	137.388	176.079	215.047	254.144	293.261	332.33	372.386	416.461	460.626	504.452
BrC(P)CC	8160	154.975	C3H8BrP	(1-bromopropyl)phosphane	13	5	InChI=1S/C3H8BrP/c1-2-3(4)5/h3H,2,5H2,1H3	InChIKey=LXSGWGSXEBXFCX-UHFFFAOYSA-N	123.87	Pred	-57.38	Pred	N		3	8	0	0	1	0	0	0	0	0	0	1	0	0	0	19.347	19.95	54.332	91.737	130.037	168.862	207.976	247.217	286.479	325.692	365.899	410.125	454.446	498.417
CPCCBr	8161	154.975	C3H8BrP	(2-bromoethyl)(methyl)phosphane	13	5	InChI=1S/C3H8BrP/c1-5-3-2-4/h5H,2-3H2,1H3	InChIKey=ASNXTMVJIVXISW-UHFFFAOYSA-N	117.91	Pred	-59.8	Pred	N		3	8	0	0	1	0	0	0	0	0	0	1	0	0	0	10.229	10.803	44.1	80.407	117.608	155.332	193.332	231.458	269.605	307.706	346.793	389.901	433.104	475.971
BrC(C)(P)C	8162	154.975	C3H8BrP	(2-bromopropan-2-yl)phosphane	13	5	InChI=1S/C3H8BrP/c1-3(2,4)5/h5H2,1-2H3	InChIKey=IQOZAZGROMFPED-UHFFFAOYSA-N	114.64	Pred	-51.36	Pred	N		3	8	0	0	1	0	0	0	0	0	0	1	0	0	0	23.617	24.217	58.486	95.644	133.614	172.057	210.745	249.526	288.315	327.045	366.744	410.459	454.262	497.717
BrC(C)CP	8163	154.975	C3H8BrP	(2-bromopropyl)phosphane	13	5	InChI=1S/C3H8BrP/c1-3(4)2-5/h3H,2,5H2,1H3	InChIKey=WAYQRUZWUBIVNN-UHFFFAOYSA-N	123.87	Pred	-57.38	Pred	N		3	8	0	0	1	0	0	0	0	0	0	1	0	0	0	11.744	12.34	46.369	83.419	121.375	159.851	198.614	237.502	276.411	315.273	355.122	398.985	442.949	486.569
BrCCCP	8164	154.975	C3H8BrP	(3-bromopropyl)phosphane	13	5	InChI=1S/C3H8BrP/c4-2-1-3-5/h1-3,5H2	InChIKey=LQFMFEQCLGVNEH-UHFFFAOYSA-N	137.63	Pred	-45.86	Pred	N		3	8	0	0	1	0	0	0	0	0	0	1	0	0	0	19.434	20.015	53.6	90.283	127.913	166.104	204.597	243.233	281.904	320.531	360.153	403.796	447.536	490.941
BrCPCC	8165	154.975	C3H8BrP	(bromomethyl)(ethyl)phosphane	13	5	InChI=1S/C3H8BrP/c1-2-5-3-4/h5H,2-3H2,1H3	InChIKey=CTPKBLMRJGWQGT-UHFFFAOYSA-N	117.91	Pred	-59.8	Pred	N		3	8	0	0	1	0	0	0	0	0	0	1	0	0	0	24.882	25.456	58.572	94.69	131.701	169.232	207.042	244.975	282.931	320.844	359.745	402.665	445.687	488.359
CP(CBr)C	8166	154.975	C3H8BrP	(bromomethyl)dimethylphosphane	13	5	InChI=1S/C3H8BrP/c1-5(2)3-4/h3H2,1-2H3	InChIKey=YWJSTPSKKBKOAG-UHFFFAOYSA-N	118.85	Pred	-60.21	Pred	N		3	8	0	0	1	0	0	0	0	0	0	1	0	0	0	10.562	11.136	44.152	80.04	116.722	153.864	191.244	228.728	266.22	303.65	342.067	384.496	427.015	469.195
BrC(S1)=C1F	8167	154.984	C2BrFS	2-bromo-3-fluorothiirene	5	5	InChI=1S/C2BrFS/c3-1-2(4)5-1	InChIKey=JLDLQVBBDOALGW-UHFFFAOYSA-N	131.77	Pred	-5.88	Pred	N		2	0	0	0	1	0	1	0	0	0	0	0	1	0	0	123.974	123.78	117.328	113.02	109.03	105.26	101.673	99.309	101.96	104.606	107.255	109.905	112.567	115.239
OCOC(Br)(C)	8168	154.991	C3H7BrO2	(1-bromoethoxy)methanol	13	6	InChI=1S/C3H7BrO2/c1-3(4)6-2-5/h3,5H,2H2,1H3	InChIKey=SSURLVMEQLIWIJ-UHFFFAOYSA-N	173.59	Pred	-17.02	Pred	N		3	7	0	0	1	0	0	0	0	0	2	0	0	0	0	-328.19	-327.425	-285.176	-240.324	-194.848	-149.06	-103.151	-57.245	-11.42	34.271	79.801	125.149	170.308	215.27
OCOC(CBr)	8169	154.991	C3H7BrO2	(2-bromoethoxy)methanol	13	6	InChI=1S/C3H7BrO2/c4-1-2-6-3-5/h5H,1-3H2	InChIKey=GTWCNKCNIWWIDY-UHFFFAOYSA-N	186.13	Pred	-5.86	Pred	N		3	7	0	0	1	0	0	0	0	0	2	0	0	0	0	-302.312	-301.566	-260.138	-216.027	-171.24	-126.108	-80.829	-35.538	9.68	54.773	99.712	144.476	189.052	233.436
OC(C)OC(Br)	8170	154.991	C3H7BrO2	1-(bromomethoxy)ethan-1-ol	13	6	InChI=1S/C3H7BrO2/c1-3(5)6-2-4/h3,5H,2H2,1H3	InChIKey=SYIOYCMPRZERJJ-UHFFFAOYSA-N	166.73	Pred	-19.02	Pred	N		3	7	0	0	1	0	0	0	0	0	2	0	0	0	0	-322.292	-321.532	-279.662	-235.195	-190.121	-144.742	-99.243	-53.758	-8.358	36.911	82.007	126.933	171.663	216.192
OC(Br)(OC)C	8171	154.991	C3H7BrO2	1-bromo-1-methoxyethan-1-ol	13	6	InChI=1S/C3H7BrO2/c1-3(4,5)6-2/h5H,1-2H3	InChIKey=XIXLMKMWMQWPMH-UHFFFAOYSA-N	147.95	Pred	-15.8	Pred	N		3	7	0	0	1	0	0	0	0	0	2	0	0	0	0	-336.411	-335.645	-293.427	-248.729	-203.493	-157.989	-112.399	-66.834	-21.365	23.957	69.107	114.068	158.84	203.415
OC(Br)COC	8172	154.991	C3H7BrO2	1-bromo-2-methoxyethan-1-ol	13	6	InChI=1S/C3H7BrO2/c1-6-2-3(4)5/h3,5H,2H2,1H3	InChIKey=LIQNMZZNTRRGBL-UHFFFAOYSA-N	166.73	Pred	-19.02	Pred	N		3	7	0	0	1	0	0	0	0	0	2	0	0	0	0	-277.748	-277.006	-235.824	-192.034	-147.613	-102.874	-58.009	-13.144	31.643	76.3	120.796	165.116	209.243	253.179
OCCOC(Br)	8173	154.991	C3H7BrO2	2-(bromomethoxy)ethan-1-ol	13	6	InChI=1S/C3H7BrO2/c4-3-6-2-1-5/h5H,1-3H2	InChIKey=UTNMTEBVLIRVTR-UHFFFAOYSA-N	186.13	Pred	-5.86	Pred	N		3	7	0	0	1	0	0	0	0	0	2	0	0	0	0	-264.388	-263.667	-223.468	-180.619	-137.118	-93.278	-49.306	-5.325	38.582	82.362	125.977	169.418	212.673	255.732
OC(CBr)OC	8174	154.991	C3H7BrO2	2-bromo-1-methoxyethan-1-ol	13	6	InChI=1S/C3H7BrO2/c1-6-3(5)2-4/h3,5H,2H2,1H3	InChIKey=GUVZSWAGRIRXKC-UHFFFAOYSA-N	166.73	Pred	-19.02	Pred	N		3	7	0	0	1	0	0	0	0	0	2	0	0	0	0	-309.08	-308.335	-267.056	-223.174	-178.672	-133.86	-88.924	-43.993	0.855	45.568	90.116	134.485	178.67	222.654
OCC(Br)OC	8175	154.991	C3H7BrO2	2-bromo-2-methoxyethan-1-ol	13	6	InChI=1S/C3H7BrO2/c1-6-3(4)2-5/h3,5H,2H2,1H3	InChIKey=GATFIAQRSGLJHR-UHFFFAOYSA-N	173.59	Pred	-17.02	Pred	N		3	7	0	0	1	0	0	0	0	0	2	0	0	0	0	-285.786	-285.024	-242.987	-198.357	-153.113	-107.552	-61.865	-16.188	29.417	74.886	120.19	165.318	210.257	255.001
OC(Br)OC(C)	8176	154.991	C3H7BrO2	bromo(ethoxy)methanol	13	6	InChI=1S/C3H7BrO2/c1-2-6-3(4)5/h3,5H,2H2,1H3	InChIKey=BYUPXQHWGOCAKM-UHFFFAOYSA-N	166.73	Pred	-19.02	Pred	N		3	7	0	0	1	0	0	0	0	0	2	0	0	0	0	-327.695	-326.952	-285.924	-242.295	-198.055	-153.493	-108.821	-64.148	-19.554	24.904	69.192	113.307	157.234	200.965
COCOCBr	8177	154.991	C3H7BrO2	bromo(methoxymethoxy)methane	13	6	InChI=1S/C3H7BrO2/c1-5-3-6-2-4/h2-3H2,1H3	InChIKey=DTOVQCZHDALCPE-UHFFFAOYSA-N	127.26	Pred	-42.34	Pred	N		3	7	0	0	1	0	0	0	0	0	2	0	0	0	0	-265.615	-264.874	-223.794	-179.992	-135.496	-90.633	-45.619	-0.588	44.378	89.219	133.902	178.409	222.737	266.871
COC(OC)Br	8178	154.991	C3H7BrO2	bromodimethoxymethane	13	6	InChI=1S/C3H7BrO2/c1-5-3(4)6-2/h3H,1-2H3	InChIKey=RBLJREJFEZLIOG-UHFFFAOYSA-N	113.25	Pred	-53.93	Pred	N		3	7	0	0	1	0	0	0	0	0	2	0	0	0	0	-271.592	-270.836	-228.96	-184.466	-139.34	-93.889	-48.312	-2.729	42.776	88.148	133.354	178.379	223.224	267.868
C(C)(C)(C(Br)F)	8179	155.01	C4H8BrF	1-bromo-1-fluoro-2-methylpropane	14	6	InChI=1S/C4H8BrF/c1-3(2)4(5)6/h3-4H,1-2H3	InChIKey=NJDNMMDNKDXBTE-UHFFFAOYSA-N	74.89	Pred	-88.93	Pred	N		4	8	0	0	1	0	1	0	0	0	0	0	0	0	0	-193.369	-192.679	-153.898	-112.254	-69.782	-26.834	16.36	59.647	102.93	146.136	189.228	232.172	274.965	317.589
C(CCC(Br)F)	8180	155.01	C4H8BrF	1-bromo-1-fluorobutane	14	6	InChI=1S/C4H8BrF/c1-2-3-4(5)6/h4H,2-3H2,1H3	InChIKey=RNYLKZQSBSAUNR-UHFFFAOYSA-N	89.77	Pred	-77.09	Pred	N		4	8	0	0	1	0	1	0	0	0	0	0	0	0	0	-190.277	-189.577	-150.349	-108.187	-65.146	-21.598	22.218	66.144	110.076	153.945	197.699	241.314	284.783	328.083
C(F)(C)(C)(CBr)	8181	155.01	C4H8BrF	1-bromo-2-fluoro-2-methylpropane	14	6	InChI=1S/C4H8BrF/c1-4(2,6)3-5/h3H2,1-2H3	InChIKey=LJNXHUCQQXLSHS-UHFFFAOYSA-N	80.02	Pred	-71.22	Pred	N		4	8	0	0	1	0	1	0	0	0	0	0	0	0	0	-209.782	-209.066	-169.14	-126.392	-82.857	-38.88	5.32	49.599	93.861	138.039	182.086	225.985	269.727	313.295
C(CC(F)CBr)	8182	155.01	C4H8BrF	1-bromo-2-fluorobutane	14	6	InChI=1S/C4H8BrF/c1-2-4(6)3-5/h4H,2-3H2,1H3	InChIKey=BMJVYLYFMNOKCF-UHFFFAOYSA-N	89.77	Pred	-77.09	Pred	N		4	8	0	0	1	0	1	0	0	0	0	0	0	0	0	-187.241	-186.535	-147.121	-104.76	-61.523	-17.776	26.233	70.348	114.468	158.516	202.455	246.252	289.903	333.381
C(C)(CBr)(CF)	8183	155.01	C4H8BrF	1-bromo-3-fluoro-2-methylpropane	14	6	InChI=1S/C4H8BrF/c1-4(2-5)3-6/h4H,2-3H2,1H3	InChIKey=HVQNMVPCBWQIJX-UHFFFAOYSA-N	89.77	Pred	-77.09	Pred	N		4	8	0	0	1	0	1	0	0	0	0	0	0	0	0	-171.568	-170.858	-131.071	-88.33	-44.701	-0.563	43.842	88.359	132.881	177.333	221.682	265.884	309.935	353.824
C(C(F)CCBr)	8184	155.01	C4H8BrF	1-bromo-3-fluorobutane	14	6	InChI=1S/C4H8BrF/c1-4(6)2-3-5/h4H,2-3H2,1H3	InChIKey=ICOSIIBKPOCTDV-UHFFFAOYSA-N	89.77	Pred	-77.09	Pred	N		4	8	0	0	1	0	1	0	0	0	0	0	0	0	0	-191.928	-191.224	-151.935	-109.697	-66.578	-22.949	20.943	64.942	108.951	152.886	196.711	240.395	283.926	327.296
C(Br)(CCCF)	8185	155.01	C4H8BrF	1-bromo-4-fluorobutane	14	6	InChI=1S/C4H8BrF/c5-3-1-2-4-6/h1-4H2	InChIKey=WMCUHRDQSHQNRW-UHFFFAOYSA-N	135	Exp	-65.34	Pred	N		4	8	0	0	1	0	1	0	0	0	0	0	0	0	0	-171.24	-170.526	-130.581	-87.599	-43.672	0.805	45.574	90.479	135.402	180.265	225.022	269.653	314.135	358.458
C(Br)(C)(C)(CF)	8186	155.01	C4H8BrF	2-bromo-1-fluoro-2-methylpropane	14	6	InChI=1S/C4H8BrF/c1-4(2,5)3-6/h3H2,1-2H3	InChIKey=MQGPGSQDBJNREN-UHFFFAOYSA-N	80.02	Pred	-71.22	Pred	N		4	8	0	0	1	0	1	0	0	0	0	0	0	0	0	-182.25	-181.525	-141.231	-98.119	-54.213	-9.843	34.755	79.437	124.107	168.696	213.159	257.482	301.646	345.636
C(CC(Br)CF)	8187	155.01	C4H8BrF	2-bromo-1-fluorobutane	14	6	InChI=1S/C4H8BrF/c1-2-4(5)3-6/h4H,2-3H2,1H3	InChIKey=ZLDDRLPMIHURFC-UHFFFAOYSA-N	89.77	Pred	-77.09	Pred	N		4	8	0	0	1	0	1	0	0	0	0	0	0	0	0	-171.868	-171.155	-131.382	-88.664	-45.058	-0.939	43.447	87.949	132.455	176.899	221.228	265.42	309.458	353.34
C(CC(Br)(F)C)	8188	155.01	C4H8BrF	2-bromo-2-fluorobutane	14	6	InChI=1S/C4H8BrF/c1-3-4(2,5)6/h3H2,1-2H3	InChIKey=STXKKTVAQULMKE-UHFFFAOYSA-N	80.02	Pred	-71.22	Pred	N		4	8	0	0	1	0	1	0	0	0	0	0	0	0	0	-214.406	-213.684	-173.611	-130.723	-87.041	-42.902	1.458	45.906	90.34	134.694	178.927	223.012	266.938	310.698
C(C(Br)C(F)C)	8189	155.01	C4H8BrF	2-bromo-3-fluorobutane	14	6	InChI=1S/C4H8BrF/c1-3(5)4(2)6/h3-4H,1-2H3	InChIKey=MVQSVOOVCVGPJU-UHFFFAOYSA-N	74.89	Pred	-88.93	Pred	N		4	8	0	0	1	0	1	0	0	0	0	0	0	0	0	-193.876	-193.157	-153.025	-110.023	-66.183	-21.863	22.703	67.357	112.01	156.59	201.047	245.365	289.522	333.517
C(C(Br)CCF)	8190	155.01	C4H8BrF	3-bromo-1-fluorobutane	14	6	InChI=1S/C4H8BrF/c1-4(5)2-3-6/h4H,2-3H2,1H3	InChIKey=GORARXYFAMEJOT-UHFFFAOYSA-N	89.77	Pred	-77.09	Pred	N		4	8	0	0	1	0	1	0	0	0	0	0	0	0	0	-181.235	-180.548	-141.894	-100.293	-57.803	-14.795	28.482	71.863	115.256	158.589	201.798	244.876	287.803	330.568
CSC(C)Br	8193	155.053	C3H7BrS	(1-bromoethyl)(methyl)sulfane	12	5	InChI=1S/C3H7BrS/c1-3(4)5-2/h3H,1-2H3	InChIKey=CDMSRZMUCWSMJY-UHFFFAOYSA-N	131.52	Pred	-53.63	Pred	N		3	7	0	0	1	0	0	0	0	0	0	0	1	0	0	21.115	21.55	47.295	76.359	106.426	137.083	168.081	200.355	237.597	274.738	311.758	348.622	385.344	421.904
CSCCBr	8194	155.053	C3H7BrS	(2-bromoethyl)(methyl)sulfane	12	5	InChI=1S/C3H7BrS/c1-5-3-2-4/h2-3H2,1H3	InChIKey=HPEUGDZNJLIBFP-UHFFFAOYSA-N	145.1	Pred	-42.16	Pred	N		3	7	0	0	1	0	0	0	0	0	0	0	1	0	0	21.507	21.928	47.124	75.702	105.318	135.55	166.141	198.016	234.86	271.612	308.238	344.722	381.054	417.23
BrCSCC	8195	155.053	C3H7BrS	(bromomethyl)(ethyl)sulfane	12	5	InChI=1S/C3H7BrS/c1-2-5-3-4/h2-3H2,1H3	InChIKey=OEXWAMFYSLBJBF-UHFFFAOYSA-N	145.1	Pred	-42.16	Pred	N		3	7	0	0	1	0	0	0	0	0	0	0	1	0	0	30.736	31.159	56.44	85.121	114.853	145.211	175.934	207.948	244.938	281.837	318.613	355.255	391.745	428.083
SC(CC)Br	8196	155.053	C3H7BrS	1-bromopropane-1-thiol	12	5	InChI=1S/C3H7BrS/c1-2-3(4)5/h3,5H,2H2,1H3	InChIKey=BWHOGERSMNVBCY-UHFFFAOYSA-N	145.04	Pred	-48.65	Pred	N		3	7	0	0	1	0	0	0	0	0	0	0	1	0	0	13.579	14.021	40.104	69.565	100.065	131.185	162.668	195.433	233.183	270.832	308.359	345.745	382.986	420.068
SC(CBr)C	8197	155.053	C3H7BrS	1-bromopropane-2-thiol	12	5	InChI=1S/C3H7BrS/c1-3(5)2-4/h3,5H,2H2,1H3	InChIKey=KHRVPTNTFIPCOL-UHFFFAOYSA-N	145.04	Pred	-48.65	Pred	N		3	7	0	0	1	0	0	0	0	0	0	0	1	0	0	4.537	4.986	31.664	61.713	92.798	124.496	156.551	189.887	228.199	266.414	304.502	342.451	380.242	417.878
SCC(C)Br	8198	155.053	C3H7BrS	2-bromopropane-1-thiol	12	5	InChI=1S/C3H7BrS/c1-3(4)2-5/h3,5H,2H2,1H3	InChIKey=YDJVEDBJTFMWMF-UHFFFAOYSA-N	145.04	Pred	-48.65	Pred	N		3	7	0	0	1	0	0	0	0	0	0	0	1	0	0	8.307	8.756	35.439	65.494	96.581	128.281	160.338	193.675	231.989	270.206	308.296	346.247	384.04	421.678
SC(C)(C)Br	8199	155.053	C3H7BrS	2-bromopropane-2-thiol	12	5	InChI=1S/C3H7BrS/c1-3(2,4)5/h5H,1-2H3	InChIKey=QABPJZSQKBJZSK-UHFFFAOYSA-N	136.14	Pred	-42.54	Pred	N		3	7	0	0	1	0	0	0	0	0	0	0	1	0	0	-1.741	-1.294	25.189	54.919	85.607	116.857	148.436	181.27	219.067	256.761	294.311	331.721	368.972	406.065
SCCCBr	8200	155.053	C3H7BrS	3-bromopropane-1-thiol	12	5	InChI=1S/C3H7BrS/c4-2-1-3-5/h5H,1-3H2	InChIKey=PLMNEJBJFZHNGF-UHFFFAOYSA-N	158.3	Pred	-37.28	Pred	N		3	7	0	0	1	0	0	0	0	0	0	0	1	0	0	15.329	15.778	42.469	72.631	103.89	135.802	168.096	201.696	240.279	278.776	317.152	355.397	393.491	431.429
ClC(O1)=C1Br	8202	155.375	C2BrClO	2-bromo-3-chlorooxirene	5	5	InChI=1S/C2BrClO/c3-1-2(4)5-1	InChIKey=UVWRUMHZPQICLC-UHFFFAOYSA-N	129.82	Pred	-17.23	Pred	N		2	0	0	0	1	1	0	0	0	0	1	0	0	0	0	-46.016	-46.058	-45.242	-43.105	-41.06	-39.069	-37.105	-35.164	-33.221	-31.286	-29.349	-27.411	-25.462	-23.512
BrC1(Cl)CC1	8203	155.419	C3H4BrCl	1-bromo-1-chlorocyclopropane	9	5	InChI=1S/C3H4BrCl/c4-3(5)1-2-3/h1-2H2	InChIKey=RLNPPDIBOCWCDQ-UHFFFAOYSA-N	107.48	Pred	-34.47	Pred	N		3	4	0	0	1	1	0	0	0	0	0	0	0	0	0	98.727	99.014	117.184	137.493	158.183	179.09	200.11	221.175	242.241	263.282	284.275	305.209	326.075	346.88
CC=C(Cl)Br	8204	155.419	C3H4BrCl	1-bromo-1-chloroprop-1-ene	9	5	InChI=1S/C3H4BrCl/c1-2-3(4)5/h2H,1H3	InChIKey=XSOMCPNEAAAZNZ-UHFFFAOYSA-N	114.66	Pred	-62.81	Pred	N		3	4	0	0	1	1	0	0	0	0	0	0	0	0	0	45.712	45.967	62.423	80.929	99.785	118.853	138.029	157.26	176.497	195.713	214.88	233.99	253.049	272.033
ClC1CC1Br	8205	155.419	C3H4BrCl	1-bromo-2-chlorocyclopropane	9	5	InChI=1S/C3H4BrCl/c4-2-1-3(2)5/h2-3H,1H2	InChIKey=BIQUOQULLLGQQC-UHFFFAOYSA-N	125.77	Pred	-43.2	Pred	N		3	4	0	0	1	1	0	0	0	0	0	0	0	0	0	90.501	90.789	108.765	128.927	149.49	170.288	191.211	212.185	233.165	254.121	275.024	295.879	316.671	337.389
CC(Cl)=CBr	8206	155.419	C3H4BrCl	1-bromo-2-chloroprop-1-ene	9	5	InChI=1S/C3H4BrCl/c1-3(5)2-4/h2H,1H3	InChIKey=LEUMKYBSYBFZEU-UHFFFAOYSA-N	114.66	Pred	-62.81	Pred	N		3	4	0	0	1	1	0	0	0	0	0	0	0	0	0	32.898	33.153	49.352	67.605	86.205	105.013	123.931	142.901	161.869	180.813	199.714	218.559	237.344	256.057
ClCC=CBr	8207	155.419	C3H4BrCl	1-bromo-3-chloroprop-1-ene	9	5	InChI=1S/C3H4BrCl/c4-2-1-3-5/h1-2H,3H2	InChIKey=XSESUBJBCQPSAT-UHFFFAOYSA-N	147.77	Pred	-46.16	Pred	N		3	4	0	0	1	1	0	0	0	0	0	0	0	0	0	49.578	49.839	66.443	85.178	104.313	123.68	143.179	162.739	182.315	201.877	221.39	240.854	260.262	279.605
CC(Br)=CCl	8208	155.419	C3H4BrCl	2-bromo-1-chloroprop-1-ene	9	5	InChI=1S/C3H4BrCl/c1-3(4)2-5/h2H,1H3	InChIKey=XWWDWEGZTUYPAZ-UHFFFAOYSA-N	114.66	Pred	-62.81	Pred	N		3	4	0	0	1	1	0	0	0	0	0	0	0	0	0	43.235	43.49	59.902	78.363	97.176	116.197	135.324	154.502	173.685	192.844	211.952	231.004	250.004	268.927
ClCC(Br)=C	8209	155.419	C3H4BrCl	2-bromo-3-chloroprop-1-ene	9	5	InChI=1S/C3H4BrCl/c1-3(4)2-5/h1-2H2	InChIKey=LGQUWHWIEUSLLO-UHFFFAOYSA-N	133.05	Pred	-55.78	Pred	N		3	4	0	0	1	1	0	0	0	0	0	0	0	0	0	47.916	48.189	65.322	84.54	104.124	123.921	143.833	163.797	183.765	203.707	223.607	243.447	263.227	282.944
BrCC=CCl	8210	155.419	C3H4BrCl	3-bromo-1-chloroprop-1-ene	9	5	InChI=1S/C3H4BrCl/c4-2-1-3-5/h1,3H,2H2	InChIKey=AHUWMUAVZFJTOC-UHFFFAOYSA-N	121.03	Pred	-53.97	Pred	N		3	4	0	0	1	1	0	0	0	0	0	0	0	0	0	46.45	46.713	63.379	82.181	101.379	120.815	140.384	160.013	179.659	199.287	218.88	238.411	257.895	277.305
BrCC(Cl)=C	8211	155.419	C3H4BrCl	3-bromo-2-chloroprop-1-ene	9	5	InChI=1S/C3H4BrCl/c1-3(5)2-4/h1-2H2	InChIKey=MAYPXMSOHAQNPB-UHFFFAOYSA-N	105.61	Pred	-63.79	Pred	N		3	4	0	0	1	1	0	0	0	0	0	0	0	0	0	35.796	36.054	52.621	71.273	90.29	109.521	128.865	148.257	167.657	187.035	206.362	225.639	244.847	263.996
BrC(C=C)Cl	8212	155.419	C3H4BrCl	3-bromo-3-chloroprop-1-ene	9	5	InChI=1S/C3H4BrCl/c1-2-3(4)5/h2-3H,1H2	InChIKey=ZYWPHLUKBGLOLQ-UHFFFAOYSA-N	112.78	Pred	-62.22	Pred	N		3	4	0	0	1	1	0	0	0	0	0	0	0	0	0	60.831	61.095	77.987	96.96	116.304	135.865	155.544	175.278	195.017	214.735	234.41	254.028	273.594	293.088
BrC(C(N)=O)F	8216	155.954	C2H3BrFNO	2-bromo-2-fluoroacetamide	9	6	InChI=1S/C2H3BrFNO/c3-1(4)2(5)6/h1H,(H2,5,6)	InChIKey=VJXYSIXJDWGJNR-UHFFFAOYSA-N	231.26	Pred	45.94	Pred	N		2	3	0	0	1	0	1	0	0	1	1	0	0	0	0	-302.005	-301.527	-274.11	-244.733	-215.115	-185.402	-155.675	-125.993	-96.386	-66.873	-37.471	-8.182	20.991	50.056
BrC1(F)N(O)C1	8217	155.954	C2H3BrFNO	2-bromo-2-fluoroaziridin-1-ol	9	6	InChI=1S/C2H3BrFNO/c3-2(4)1-5(2)6/h6H,1H2	InChIKey=JUJFSZKHIMTWMB-UHFFFAOYSA-N	236.14	Pred	44.26	Pred	N		2	3	0	0	1	0	1	0	0	1	1	0	0	0	0	-25.981	-25.488	2.76	32.929	63.301	93.733	124.144	154.485	184.727	214.861	244.87	274.751	304.516	334.152
BrC1(F)NOC1	8218	155.954	C2H3BrFNO	3-bromo-3-fluoro-1,2-oxazetidine	9	6	InChI=1S/C2H3BrFNO/c3-2(4)1-6-5-2/h5H,1H2	InChIKey=BTCITLIYLJLYIH-UHFFFAOYSA-N	141.72	Pred	19.27	Pred	N		2	3	0	0	1	0	1	0	0	1	1	0	0	0	0	-43.226	-42.718	-13.609	17.61	49.138	80.796	112.477	144.113	175.675	207.135	238.481	269.71	300.824	331.812
BrC1NOC1F	8219	155.954	C2H3BrFNO	3-bromo-4-fluoro-1,2-oxazetidine	9	6	InChI=1S/C2H3BrFNO/c3-1-2(4)6-5-1/h1-2,5H	InChIKey=JVFLFUATAQTGPX-UHFFFAOYSA-N	147.02	Pred	6.75	Pred	N		2	3	0	0	1	0	1	0	0	1	1	0	0	0	0	-50.375	-49.866	-20.764	10.506	42.127	73.903	105.722	137.504	169.216	200.837	232.347	263.743	295.022	326.182
FC1NOC1Br	8220	155.954	C2H3BrFNO	4-bromo-3-fluoro-1,2-oxazetidine	9	6	InChI=1S/C2H3BrFNO/c3-1-2(4)5-6-1/h1-2,5H	InChIKey=WGFBCNPJORYEHD-UHFFFAOYSA-N	147.02	Pred	6.75	Pred	N		2	3	0	0	1	0	1	0	0	1	1	0	0	0	0	-37.203	-36.696	-7.708	23.448	54.953	86.608	118.306	149.967	181.562	213.055	244.44	275.711	306.87	337.898
BrC1(F)CNO1	8221	155.954	C2H3BrFNO	4-bromo-4-fluoro-1,2-oxazetidine	9	6	InChI=1S/C2H3BrFNO/c3-2(4)1-5-6-2/h5H,1H2	InChIKey=NARFJEWNMDOGRI-UHFFFAOYSA-N	141.72	Pred	19.27	Pred	N		2	3	0	0	1	0	1	0	0	1	1	0	0	0	0	-59.347	-58.839	-29.658	1.656	33.3	65.089	96.907	128.693	160.41	192.03	223.536	254.928	286.208	317.372
NOC(Br)=CF	8222	155.954	C2H3BrFNO	O-(1-bromo-2-fluorovinyl)hydroxylamine	9	6	InChI=1S/C2H3BrFNO/c3-2(1-4)6-5/h1H,5H2	InChIKey=SIOCAGUJLFJRCZ-UHFFFAOYSA-N	144.15	Pred	-21.76	Pred	N		2	3	0	0	1	0	1	0	0	1	1	0	0	0	0	-56.845	-56.365	-28.967	0.352	29.897	59.532	89.184	118.785	148.312	177.745	207.066	236.272	265.369	294.346
NOC(F)=CBr	8223	155.954	C2H3BrFNO	O-(2-bromo-1-fluorovinyl)hydroxylamine	9	6	InChI=1S/C2H3BrFNO/c3-1-2(4)6-5/h1H,5H2	InChIKey=MZWWPUQMJCIQER-UHFFFAOYSA-N	144.15	Pred	-21.76	Pred	N		2	3	0	0	1	0	1	0	0	1	1	0	0	0	0	-86.622	-86.187	-60.913	-33.708	-6.267	21.268	48.821	76.328	103.767	131.111	158.342	185.466	212.476	239.368
NOC=C(F)Br	8224	155.954	C2H3BrFNO	O-(2-bromo-2-fluorovinyl)hydroxylamine	9	6	InChI=1S/C2H3BrFNO/c3-2(4)1-6-5/h1H,5H2	InChIKey=NUFYXXLGQCGRFQ-UHFFFAOYSA-N	144.15	Pred	-21.76	Pred	N		2	3	0	0	1	0	1	0	0	1	1	0	0	0	0	-73.593	-73.126	-46.324	-17.566	11.44	40.557	69.69	98.788	127.818	156.759	185.589	214.306	242.916	271.412
CCI	8225	155.966	C2H5I	iodoethane	8	3	InChI=1S/C2H5I/c1-2-3/h2H2,1H3	InChIKey=HVTICUPFWKNHNG-UHFFFAOYSA-N	72.5	Exp	-111.1	Exp	Y	(Laturnus 2001)	2	5	0	0	0	0	0	0	1	0	0	0	0	0	0	22.413	22.614	33.68	49.787	69.231	89.061	109.117	129.303	149.557	169.826	190.081	210.299	230.474	250.599
CN(C)C(Br)(F)	8226	155.998	C3H7BrFN	1-bromo-1-fluoro-N,N-dimethylmethanamine	13	6	InChI=1S/C3H7BrFN/c1-6(2)3(4)5/h3H,1-2H3	InChIKey=USBPBXWURQRLEM-UHFFFAOYSA-N	89.08	Pred	-66.69	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-114.448	-113.679	-71.15	-25.898	20.071	66.421	112.941	159.492	205.991	252.366	298.594	344.651	390.536	436.229
CNC(Br)(F)(C)	8227	155.998	C3H7BrFN	1-bromo-1-fluoro-N-methylethan-1-amine	13	6	InChI=1S/C3H7BrFN/c1-3(4,5)6-2/h6H,1-2H3	InChIKey=OBLFLMIOJJVHMS-UHFFFAOYSA-N	101.22	Pred	-44.34	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-155.477	-154.7	-111.753	-66.154	-19.888	26.741	73.514	120.309	167.042	213.658	260.114	306.404	352.516	398.432
NC(Br)(F)(CC)	8228	155.998	C3H7BrFN	1-bromo-1-fluoropropan-1-amine	13	6	InChI=1S/C3H7BrFN/c1-2-3(4,5)6/h2,6H2,1H3	InChIKey=YHVKMPXAWOQQOA-UHFFFAOYSA-N	119.69	Pred	-23.65	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-175.546	-174.783	-132.416	-87.421	-41.779	4.205	50.335	96.485	142.57	188.534	234.349	279.992	325.455	370.729
NC(C)(C(Br)F)	8229	155.998	C3H7BrFN	1-bromo-1-fluoropropan-2-amine	13	6	InChI=1S/C3H7BrFN/c1-2(6)3(4)5/h2-3H,6H2,1H3	InChIKey=TWSXVRUIWOSCOY-UHFFFAOYSA-N	114.87	Pred	-41.27	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-128.346	-127.581	-85.162	-40.042	5.779	51.985	98.355	144.759	191.111	237.357	283.453	329.387	375.142	420.717
CNC(Br)(CF)	8230	155.998	C3H7BrFN	1-bromo-2-fluoro-N-methylethan-1-amine	13	6	InChI=1S/C3H7BrFN/c1-6-3(4)2-5/h3,6H,2H2,1H3	InChIKey=NKRISFAQFQAXRQ-UHFFFAOYSA-N	110.65	Pred	-50.3	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-106.561	-105.798	-63.6	-18.66	27.021	73.097	119.354	165.657	211.914	258.061	304.068	349.906	395.573	441.049
NC(Br)(C(F)C)	8231	155.998	C3H7BrFN	1-bromo-2-fluoropropan-1-amine	13	6	InChI=1S/C3H7BrFN/c1-2(5)3(4)6/h2-3H,6H2,1H3	InChIKey=WZFCVPHOURATDO-UHFFFAOYSA-N	114.87	Pred	-41.27	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-154.129	-153.361	-110.81	-65.577	-19.649	26.65	73.106	119.599	166.036	212.361	258.537	304.547	350.379	396.032
NC(F)(C)(CBr)	8232	155.998	C3H7BrFN	1-bromo-2-fluoropropan-2-amine	13	6	InChI=1S/C3H7BrFN/c1-3(5,6)2-4/h2,6H2,1H3	InChIKey=VZKJTOMBIIYABZ-UHFFFAOYSA-N	119.69	Pred	-23.65	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-160.526	-159.749	-116.849	-71.304	-25.105	21.433	68.109	114.802	161.429	207.934	254.282	300.458	346.456	392.266
NC(Br)(CCF)	8233	155.998	C3H7BrFN	1-bromo-3-fluoropropan-1-amine	13	6	InChI=1S/C3H7BrFN/c4-3(6)1-2-5/h3H,1-2,6H2	InChIKey=FFKTZKCVWXEMHL-UHFFFAOYSA-N	128.85	Pred	-29.68	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-143.502	-142.738	-100.499	-55.495	-9.745	36.411	82.752	129.146	175.498	221.741	267.852	313.795	359.568	405.158
NC(CBr)(CF)	8234	155.998	C3H7BrFN	1-bromo-3-fluoropropan-2-amine	13	6	InChI=1S/C3H7BrFN/c4-1-3(6)2-5/h3H,1-2,6H2	InChIKey=SPOJUSAXOSMXRB-UHFFFAOYSA-N	128.85	Pred	-29.68	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-112.784	-112.011	-69.147	-23.506	22.886	69.687	116.673	163.711	210.703	257.593	304.346	350.929	397.342	443.576
C(F)NC(Br)(C)	8235	155.998	C3H7BrFN	1-bromo-N-(fluoromethyl)ethan-1-amine	13	6	InChI=1S/C3H7BrFN/c1-3(4)6-2-5/h3,6H,2H2,1H3	InChIKey=SZLNHHAPOGTGPW-UHFFFAOYSA-N	110.65	Pred	-50.3	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-139.065	-138.29	-95.408	-49.768	-3.39	43.382	90.335	137.333	184.277	231.117	277.808	324.332	370.685	416.856
CN(C(Br))C(F)	8236	155.998	C3H7BrFN	1-bromo-N-(fluoromethyl)-N-methylmethanamine	13	6	InChI=1S/C3H7BrFN/c1-6(2-4)3-5/h2-3H2,1H3	InChIKey=MZXIOLSGLRLGGR-UHFFFAOYSA-N	103.65	Pred	-54.94	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-108.489	-107.729	-65.586	-20.641	25.076	71.202	117.523	163.886	210.204	256.417	302.483	348.377	394.101	439.64
CNC(F)(CBr)	8237	155.998	C3H7BrFN	2-bromo-1-fluoro-N-methylethan-1-amine	13	6	InChI=1S/C3H7BrFN/c1-6-3(5)2-4/h3,6H,2H2,1H3	InChIKey=CBAJCOVTSFKOQC-UHFFFAOYSA-N	110.65	Pred	-50.3	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-100.188	-99.437	-57.882	-13.547	31.54	77.034	122.71	168.426	214.099	259.665	305.082	350.338	395.417	440.309
NC(F)(C(Br)C)	8238	155.998	C3H7BrFN	2-bromo-1-fluoropropan-1-amine	13	6	InChI=1S/C3H7BrFN/c1-2(4)3(5)6/h2-3H,6H2,1H3	InChIKey=LSSVBRVYRINRIY-UHFFFAOYSA-N	114.87	Pred	-41.27	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-142.603	-141.818	-98.569	-52.608	-5.94	41.11	88.323	135.571	182.766	229.856	276.791	323.558	370.159	416.574
NC(Br)(C)(CF)	8239	155.998	C3H7BrFN	2-bromo-1-fluoropropan-2-amine	13	6	InChI=1S/C3H7BrFN/c1-3(4,6)2-5/h2,6H2,1H3	InChIKey=OLJZYFSWAQVUQW-UHFFFAOYSA-N	119.69	Pred	-23.65	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-126.907	-126.128	-83.214	-37.675	8.519	55.055	101.737	148.441	195.078	241.598	287.96	334.156	380.166	425.996
CNC(C(Br)F)	8240	155.998	C3H7BrFN	2-bromo-2-fluoro-N-methylethan-1-amine	13	6	InChI=1S/C3H7BrFN/c1-6-2-3(4)5/h3,6H,2H2,1H3	InChIKey=KPWWOHQHCCLCCT-UHFFFAOYSA-N	110.65	Pred	-50.3	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-102.734	-101.981	-60.103	-15.424	30.019	75.887	121.947	168.062	214.133	260.105	305.94	351.609	397.107	442.42
NC(C(Br)(F)C)	8241	155.998	C3H7BrFN	2-bromo-2-fluoropropan-1-amine	13	6	InChI=1S/C3H7BrFN/c1-3(4,5)2-6/h2,6H2,1H3	InChIKey=RHERQSPSXAWZOP-UHFFFAOYSA-N	119.69	Pred	-23.65	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-141.067	-140.291	-97.382	-51.821	-5.591	40.998	87.739	134.505	181.217	227.816	274.259	320.537	366.636	412.553
NC(C(Br)CF)	8242	155.998	C3H7BrFN	2-bromo-3-fluoropropan-1-amine	13	6	InChI=1S/C3H7BrFN/c4-3(1-5)2-6/h3H,1-2,6H2	InChIKey=BQTJYSOOGNJRLC-UHFFFAOYSA-N	128.85	Pred	-29.68	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-103.508	-102.74	-60.184	-14.83	31.285	77.821	124.548	171.336	218.083	264.726	311.235	357.582	403.754	449.744
C(F)NC(CBr)	8243	155.998	C3H7BrFN	2-bromo-N-(fluoromethyl)ethan-1-amine	13	6	InChI=1S/C3H7BrFN/c4-1-2-6-3-5/h6H,1-3H2	InChIKey=PUUKMVAYEDJKIS-UHFFFAOYSA-N	124.73	Pred	-38.69	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-108.889	-108.125	-65.937	-20.865	25.02	71.356	117.9	164.511	211.092	257.572	303.918	350.105	396.125	441.959
NC(F)(CCBr)	8244	155.998	C3H7BrFN	3-bromo-1-fluoropropan-1-amine	13	6	InChI=1S/C3H7BrFN/c4-2-1-3(5)6/h3H,1-2,6H2	InChIKey=VIFJOKBSSGBUKL-UHFFFAOYSA-N	128.85	Pred	-29.68	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-148.757	-148	-105.961	-61.139	-15.567	30.412	76.578	122.79	168.962	215.026	260.943	306.708	352.293	397.699
NC(C(F)CBr)	8245	155.998	C3H7BrFN	3-bromo-2-fluoropropan-1-amine	13	6	InChI=1S/C3H7BrFN/c4-1-3(5)2-6/h3H,1-2,6H2	InChIKey=WZKASCBQKDAYFE-UHFFFAOYSA-N	128.85	Pred	-29.68	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-115.776	-115.01	-72.538	-27.268	18.756	65.196	111.83	158.516	205.158	251.701	298.104	344.344	390.414	436.302
NC(CC(Br)F)	8246	155.998	C3H7BrFN	3-bromo-3-fluoropropan-1-amine	13	6	InChI=1S/C3H7BrFN/c4-3(5)1-2-6/h3H,1-2,6H2	InChIKey=BFOJPWOCFSKNJE-UHFFFAOYSA-N	128.85	Pred	-29.68	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-118.956	-118.208	-76.755	-32.535	12.442	57.829	103.409	149.036	194.628	240.118	285.466	330.656	375.673	420.513
C(Br)(F)NC(C)	8247	155.998	C3H7BrFN	N-(bromofluoromethyl)ethanamine	13	6	InChI=1S/C3H7BrFN/c1-2-6-3(4)5/h3,6H,2H2,1H3	InChIKey=CTEIETCJLSZRCI-UHFFFAOYSA-N	110.65	Pred	-50.3	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-140.368	-139.611	-97.573	-52.789	-7.274	38.637	84.727	130.863	176.951	222.929	268.763	314.436	359.93	405.243
C(Br)NC(F)(C)	8248	155.998	C3H7BrFN	N-(bromomethyl)-1-fluoroethan-1-amine	13	6	InChI=1S/C3H7BrFN/c1-3(5)6-2-4/h3,6H,2H2,1H3	InChIKey=BVNFOIBUWVMEDY-UHFFFAOYSA-N	110.65	Pred	-50.3	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-157.383	-156.626	-114.801	-70.191	-24.84	20.912	66.852	112.829	158.761	204.587	250.265	295.776	341.111	386.271
C(Br)NC(CF)	8249	155.998	C3H7BrFN	N-(bromomethyl)-2-fluoroethan-1-amine	13	6	InChI=1S/C3H7BrFN/c4-3-6-2-1-5/h6H,1-3H2	InChIKey=UWTGEBWTZDISTK-UHFFFAOYSA-N	124.73	Pred	-38.69	Pred	N		3	7	0	0	1	0	1	0	0	1	0	0	0	0	0	-122.555	-121.815	-80.881	-37.097	7.475	52.487	97.703	142.975	188.219	233.358	278.361	323.205	367.875	412.37
S1SSSCC1	8250	156.294	C2H4S4	1,2,3,4-tetrathiane	10	6	InChI=1S/C2H4S4/c1-2-4-6-5-3-1/h1-2H2	InChIKey=AILGMPPHXLHASV-UHFFFAOYSA-N	238.96	Pred	59.54	Pred	N		2	4	0	0	0	0	0	0	0	0	0	0	4	0	0	93.271	93.42	102.001	114.35	128.573	143.951	160.124	181.187	222.186	263.038	303.731	344.267	384.655	424.896
S1SSCSC1	8251	156.294	C2H4S4	1,2,3,5-tetrathiane	10	6	InChI=1S/C2H4S4/c1-3-2-5-6-4-1/h1-2H2	InChIKey=SXOZCTIVHNLKAZ-UHFFFAOYSA-N	238.96	Pred	59.54	Pred	Y	(Dickschat 2014)	2	4	0	0	0	0	0	0	0	0	0	0	4	0	0	112.873	113.008	120.919	132.499	145.871	160.342	175.55	195.624	235.597	275.403	315.038	354.501	393.798	432.944
S1SCSSC1	8252	156.294	C2H4S4	1,2,4,5-tetrathiane	10	6	InChI=1S/C2H4S4/c1-3-5-2-6-4-1/h1-2H2	InChIKey=VXTWQLLUXWBOGW-UHFFFAOYSA-N	238.96	Pred	59.54	Pred	Y	(Dickschat 2014, Dickschat 2014, DNP 2017)	2	4	0	0	0	0	0	0	0	0	0	0	4	0	0	109.733	109.879	118.296	130.384	144.263	159.248	174.971	195.553	236.038	276.362	316.509	356.481	396.297	435.952
S/C(S)=C(/S)S	8253	156.294	C2H4S4	ethene-1,1,2,2-tetrathiol	10	6	InChI=1S/C2H4S4/c3-1(4)2(5)6/h3-6H	InChIKey=PWVXFRJPIVEVHN-UHFFFAOYSA-N	271.03	Pred	-1.71	Pred	N		2	4	0	0	0	0	0	0	0	0	0	0	4	0	0	123.432	123.539	129.712	139.179	150.202	162.164	174.763	192.139	229.365	266.382	303.189	339.797	376.216	412.467
BrC1(Cl)CN1	8254	156.407	C2H3BrClN	2-bromo-2-chloroaziridine	8	5	InChI=1S/C2H3BrClN/c3-2(4)1-5-2/h5H,1H2	InChIKey=SEFKDROQMFKBDC-UHFFFAOYSA-N	144.6	Pred	23.25	Pred	N		2	3	0	0	1	1	0	0	0	1	0	0	0	0	0	185.638	185.985	206.866	229.75	252.906	276.185	299.505	322.805	346.064	369.253	392.365	415.396	438.337	461.192
ClC1C(Br)N1	8255	156.407	C2H3BrClN	2-bromo-3-chloroaziridine	8	5	InChI=1S/C2H3BrClN/c3-1-2(4)5-1/h1-2,5H	InChIKey=BOLYXMIQJABIRS-UHFFFAOYSA-N	161.75	Pred	14.19	Pred	N		2	3	0	0	1	1	0	0	0	1	0	0	0	0	0	170.223	170.566	191.237	213.95	236.955	260.103	283.29	306.468	329.603	352.671	375.659	398.57	421.391	444.129
PC(Br)=CF	8258	156.922	C2H3BrFP	(1-bromo-2-fluorovinyl)phosphane	8	5	InChI=1S/C2H3BrFP/c3-2(5)1-4/h1H,5H2	InChIKey=AKSSNIURBIATBC-UHFFFAOYSA-N	117.73	Pred	-66.53	Pred	N		2	3	0	0	1	0	1	0	0	0	0	1	0	0	0	-88.355	-88.166	-75.029	-59.809	-44.234	-28.447	-12.542	3.419	19.402	35.385	52.424	73.562	94.897	115.991
PC(F)=CBr	8259	156.922	C2H3BrFP	(2-bromo-1-fluorovinyl)phosphane	8	5	InChI=1S/C2H3BrFP/c3-1-2(4)5/h1H,5H2	InChIKey=IJXIUXLUYACOAF-UHFFFAOYSA-N	117.73	Pred	-66.53	Pred	N		2	3	0	0	1	0	1	0	0	0	0	1	0	0	0	-112.806	-112.647	-100.98	-87.236	-73.153	-58.864	-44.464	-30.004	-15.524	-1.054	14.474	34.106	53.928	73.51
PC=C(Br)F	8260	156.922	C2H3BrFP	(2-bromo-2-fluorovinyl)phosphane	8	5	InChI=1S/C2H3BrFP/c3-2(4)1-5/h1H,5H2	InChIKey=MMCUCWUWMUUVNY-UHFFFAOYSA-N	117.73	Pred	-66.53	Pred	N		2	3	0	0	1	0	1	0	0	0	0	1	0	0	0	-113.004	-112.817	-99.735	-84.569	-69.055	-53.332	-37.485	-21.586	-5.661	10.257	27.234	48.309	69.584	90.617
BrC1(F)CP1	8261	156.922	C2H3BrFP	2-bromo-2-fluorophosphirane	8	5	InChI=1S/C2H3BrFP/c3-2(4)1-5-2/h5H,1H2	InChIKey=AIFRTJZFZZPOGM-UHFFFAOYSA-N	85.54	Pred	-51.91	Pred	N		2	3	0	0	1	0	1	0	0	0	0	1	0	0	0	-33.004	-32.788	-18.165	-1.421	15.679	32.982	50.389	67.856	85.342	102.815	121.343	143.976	166.798	189.38
BrC1C(F)P1	8262	156.922	C2H3BrFP	2-bromo-3-fluorophosphirane	8	5	InChI=1S/C2H3BrFP/c3-1-2(4)5-1/h1-2,5H	InChIKey=YMMICZGBNSFQDQ-UHFFFAOYSA-N	91.36	Pred	-64.28	Pred	N		2	3	0	0	1	0	1	0	0	0	0	1	0	0	0	-16.791	-16.574	-2.058	14.631	31.7	48.993	66.406	83.882	101.382	118.877	137.434	160.093	182.939	205.552
OC(=O)C(Br)(F)	8263	156.938	C2H2BrFO2	2-bromo-2-fluoroacetic acid	8	6	InChI=1S/C2H2BrFO2/c3-1(4)2(5)6/h1H,(H,5,6)	InChIKey=ICTXGKNZADORBH-UHFFFAOYSA-N	182.34	Pred	18.97	Pred	N		2	2	0	0	1	0	1	0	0	0	2	0	0	0	0	-495.176	-494.818	-473.575	-450.617	-427.565	-404.501	-381.469	-358.499	-335.61	-312.809	-290.104	-267.485	-244.965	-222.528
BrCPOC	8267	156.947	C2H6BrOP	(bromomethyl)(methoxy)phosphane	11	5	InChI=1S/C2H6BrOP/c1-4-5-2-3/h5H,2H2,1H3	InChIKey=CDOPIVQXQKEMRW-UHFFFAOYSA-N	118.82	Pred	-54.06	Pred	N		2	6	0	0	1	0	0	0	0	0	1	1	0	0	0	-150.024	-149.509	-119.548	-86.974	-53.774	-20.236	13.463	47.213	80.939	114.591	149.222	187.875	226.626	265.045
O=P(C)CBr	8268	156.947	C2H6BrOP	(bromomethyl)(methyl)phosphine oxide	11	5	InChI=1S/C2H6BrOP/c1-5(4)2-3/h5H,2H2,1H3	InChIKey=BHWGLBCHZOWERV-UHFFFAOYSA-N	157.45	Pred	-36.39	Pred	N		2	6	0	0	1	0	0	0	0	0	1	1	0	0	0	-238.36	-237.848	-208.032	-175.559	-142.425	-108.933	-75.263	-41.534	-7.817	25.838	60.476	99.139	137.906	176.346
NCI	8269	156.954	CH4IN	iodomethanamine	7	3	InChI=1S/CH4IN/c2-1-3/h1,3H2	InChIKey=JAHFQMBRFYOPNR-UHFFFAOYSA-N	128.07	Pred	-34.85	Pred	N		1	4	0	0	0	0	0	0	1	1	0	0	0	0	0	89.194	89.455	103.302	121.915	143.672	165.674	187.81	209.997	232.193	254.362	276.484	298.541	320.536	342.448
C(C1F)(C1(Br)F)	8270	156.958	C3H3BrF2	1-bromo-1,2-difluorocyclopropane	9	6	InChI=1S/C3H3BrF2/c4-3(6)1-2(3)5/h2H,1H2	InChIKey=GUUPJVVMAAWVFG-UHFFFAOYSA-N	66.26	Pred	-62.99	Pred	N		3	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-228.471	-228.142	-208.005	-185.857	-163.4	-140.775	-118.078	-95.353	-72.646	-49.971	-27.354	-4.797	17.695	40.12
C(C(F)=C(Br)F)	8271	156.958	C3H3BrF2	1-bromo-1,2-difluoroprop-1-ene	9	6	InChI=1S/C3H3BrF2/c1-2(5)3(4)6/h1H3	InChIKey=UGUXFMZAAPWYPG-UHFFFAOYSA-N	76.53	Pred	-95.29	Pred	N		3	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-298.534	-298.253	-280.581	-260.996	-241.137	-221.126	-201.04	-180.926	-160.821	-140.752	-120.729	-100.759	-80.858	-61.019
C(F)(C=C(Br)F)	8272	156.958	C3H3BrF2	1-bromo-1,3-difluoroprop-1-ene	9	6	InChI=1S/C3H3BrF2/c4-3(6)1-2-5/h1H,2H2	InChIKey=DXIUCEGJKCKOKE-UHFFFAOYSA-N	83.29	Pred	-86.34	Pred	N		3	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-272.995	-272.701	-254.441	-234.212	-213.689	-192.993	-172.212	-151.396	-130.59	-109.81	-89.079	-68.41	-47.794	-27.247
C(Br)(C1F)(C1F)	8273	156.958	C3H3BrF2	1-bromo-2,3-difluorocyclopropane	9	6	InChI=1S/C3H3BrF2/c4-1-2(5)3(1)6/h1-3H	InChIKey=QRDIGHOZVSSOIH-UHFFFAOYSA-N	72.24	Pred	-75.32	Pred	N		3	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-215.929	-215.602	-195.558	-173.446	-151	-128.363	-105.636	-82.878	-60.127	-37.406	-14.738	7.878	30.423	52.907
C(F)(C(F)=CBr)	8274	156.958	C3H3BrF2	1-bromo-2,3-difluoroprop-1-ene	9	6	InChI=1S/C3H3BrF2/c4-1-3(6)2-5/h1H,2H2	InChIKey=AWJYRJUKRJLNCR-UHFFFAOYSA-N	83.29	Pred	-86.34	Pred	N		3	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-270.718	-270.41	-251.485	-230.543	-209.277	-187.825	-166.27	-144.678	-123.087	-101.523	-80.002	-58.54	-37.133	-15.794
C(F)(F)(C=CBr)	8275	156.958	C3H3BrF2	1-bromo-3,3-difluoroprop-1-ene	9	6	InChI=1S/C3H3BrF2/c4-2-1-3(5)6/h1-3H	InChIKey=KGLQOUUZPFEOCA-UHFFFAOYSA-N	75.11	Pred	-89.25	Pred	N		3	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-296.839	-296.54	-278.025	-257.491	-236.636	-215.589	-194.441	-173.263	-152.083	-130.927	-109.823	-88.77	-67.783	-46.853
C(C1Br)(C1(F)F)	8276	156.958	C3H3BrF2	2-bromo-1,1-difluorocyclopropane	9	6	InChI=1S/C3H3BrF2/c4-2-1-3(2,5)6/h2H,1H2	InChIKey=UOMKSEBQTJOQJN-UHFFFAOYSA-N	66.26	Pred	-62.99	Pred	N		3	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-253.891	-253.561	-233.459	-211.334	-188.899	-166.299	-143.617	-120.911	-98.216	-75.56	-52.956	-30.41	-7.934	14.477
C(C(Br)=C(F)F)	8277	156.958	C3H3BrF2	2-bromo-1,1-difluoroprop-1-ene	9	6	InChI=1S/C3H3BrF2/c1-2(4)3(5)6/h1H3	InChIKey=TWUUNIXCKGTVLS-UHFFFAOYSA-N	76.53	Pred	-95.29	Pred	N		3	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-310.598	-310.309	-292.461	-272.706	-252.683	-232.503	-212.246	-191.959	-171.684	-151.438	-131.245	-111.109	-91.03	-71.015
C(F)(C(Br)=CF)	8278	156.958	C3H3BrF2	2-bromo-1,3-difluoroprop-1-ene	9	6	InChI=1S/C3H3BrF2/c4-3(1-5)2-6/h1H,2H2	InChIKey=LFLOEOVAWGUHRY-UHFFFAOYSA-N	83.29	Pred	-86.34	Pred	N		3	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-261.013	-260.697	-241.505	-220.299	-198.764	-177.031	-155.2	-133.329	-111.454	-89.599	-67.793	-46.041	-24.349	-2.713
C(F)(F)(C(Br)=C)	8279	156.958	C3H3BrF2	2-bromo-3,3-difluoroprop-1-ene	9	6	InChI=1S/C3H3BrF2/c1-2(4)3(5)6/h3H,1H2	InChIKey=VEKMMPMTSPZNIN-UHFFFAOYSA-N	58.56	Pred	-99.4	Pred	N		3	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-292.498	-292.194	-273.25	-252.337	-231.134	-209.764	-188.311	-166.837	-145.364	-123.928	-102.544	-81.222	-59.954	-38.758
C(Br)(C=C(F)F)	8280	156.958	C3H3BrF2	3-bromo-1,1-difluoroprop-1-ene	9	6	InChI=1S/C3H3BrF2/c4-2-1-3(5)6/h1H,2H2	InChIKey=BGRGXBWMPNEZMS-UHFFFAOYSA-N	83.29	Pred	-86.34	Pred	N		3	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-314.65	-314.351	-295.805	-275.259	-254.389	-233.33	-212.174	-190.98	-169.779	-148.609	-127.478	-106.402	-85.377	-64.418
C(Br)(C(F)=CF)	8281	156.958	C3H3BrF2	3-bromo-1,2-difluoroprop-1-ene	9	6	InChI=1S/C3H3BrF2/c4-1-3(6)2-5/h2H,1H2	InChIKey=AIOOVFPBJQZXGY-UHFFFAOYSA-N	83.29	Pred	-86.34	Pred	N		3	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-284.863	-284.567	-266.374	-246.174	-225.663	-204.969	-184.187	-163.362	-142.546	-121.752	-101.006	-80.32	-59.685	-39.117
C(Br)(F)(C=CF)	8282	156.958	C3H3BrF2	3-bromo-1,3-difluoroprop-1-ene	9	6	InChI=1S/C3H3BrF2/c4-3(6)1-2-5/h1-3H	InChIKey=ZNYLOOQXOPEJEN-UHFFFAOYSA-N	75.11	Pred	-89.25	Pred	N		3	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-287.66	-287.393	-270.337	-251.272	-231.896	-212.33	-192.666	-172.968	-153.263	-133.589	-113.957	-94.384	-74.872	-55.421
C(Br)(F)(C(F)=C)	8283	156.958	C3H3BrF2	3-bromo-2,3-difluoroprop-1-ene	9	6	InChI=1S/C3H3BrF2/c1-2(5)3(4)6/h3H,1H2	InChIKey=JZCMIRXGNFNZLZ-UHFFFAOYSA-N	58.56	Pred	-99.4	Pred	N		3	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-283.292	-282.99	-264.351	-243.751	-222.864	-201.816	-180.686	-159.531	-138.386	-117.274	-96.213	-75.214	-54.273	-33.392
C(Br)(F)(F)(C=C)	8284	156.958	C3H3BrF2	3-bromo-3,3-difluoroprop-1-ene	9	6	InChI=1S/C3H3BrF2/c1-2-3(4,5)6/h2H,1H2	InChIKey=GDDNTTHUKVNJRA-UHFFFAOYSA-N	42	Exp	-84.63	Pred	N		3	3	0	0	1	0	2	0	0	0	0	0	0	0	0	-318.407	-318.101	-299.274	-278.535	-257.54	-236.402	-215.193	-193.966	-172.751	-151.575	-130.457	-109.387	-88.382	-67.448
C(Br)(F)OC(C)	8285	156.982	C3H6BrFO	(bromofluoromethoxy)ethane	12	6	InChI=1S/C3H6BrFO/c1-2-6-3(4)5/h3H,2H2,1H3	InChIKey=UZZRHECODVTLFI-UHFFFAOYSA-N	90.72	Pred	-71.33	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-331.681	-331.059	-296.099	-258.625	-220.555	-182.166	-143.642	-105.095	-66.588	-28.182	10.096	48.229	86.214	124.037
C(Br)OC(F)(C)	8286	156.982	C3H6BrFO	1-(bromomethoxy)-1-fluoroethane	12	6	InChI=1S/C3H6BrFO/c1-3(5)6-2-4/h3H,2H2,1H3	InChIKey=DIJZTKCBKAYGJN-UHFFFAOYSA-N	90.72	Pred	-71.33	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-352.26	-351.609	-315.178	-276.206	-236.635	-196.746	-156.719	-116.665	-76.667	-36.763	3.013	42.643	82.12	121.436
C(Br)OC(CF)	8287	156.982	C3H6BrFO	1-(bromomethoxy)-2-fluoroethane	12	6	InChI=1S/C3H6BrFO/c4-3-6-2-1-5/h1-3H2	InChIKey=YVOAGMHZRCKXJG-UHFFFAOYSA-N	105.24	Pred	-59.59	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-284.905	-284.288	-249.575	-212.248	-174.259	-135.916	-97.406	-58.854	-20.333	18.099	56.41	94.58	132.608	170.481
C(F)OC(Br)(C)	8288	156.982	C3H6BrFO	1-bromo-1-(fluoromethoxy)ethane	12	6	InChI=1S/C3H6BrFO/c1-3(4)6-2-5/h3H,2H2,1H3	InChIKey=QDARSKLTGMLEMA-UHFFFAOYSA-N	90.72	Pred	-71.33	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-339.615	-338.96	-302.288	-263.071	-223.252	-183.113	-142.83	-102.517	-62.254	-22.087	17.95	57.843	97.592	137.172
COC(Br)(F)(C)	8289	156.982	C3H6BrFO	1-bromo-1-fluoro-1-methoxyethane	12	6	InChI=1S/C3H6BrFO/c1-3(4,5)6-2/h1-2H3	InChIKey=OUWNTZAGEFNLCK-UHFFFAOYSA-N	80.98	Pred	-65.46	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-366.466	-365.806	-329.178	-290.145	-250.587	-210.757	-170.823	-130.885	-91.007	-51.244	-11.606	27.872	67.201	106.364
COC(C(Br)F)	8290	156.982	C3H6BrFO	1-bromo-1-fluoro-2-methoxyethane	12	6	InChI=1S/C3H6BrFO/c1-6-2-3(4)5/h3H,2H2,1H3	InChIKey=ALNZFWYSDVNQSF-UHFFFAOYSA-N	90.72	Pred	-71.33	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-296.239	-295.629	-261.253	-224.346	-186.83	-148.988	-111.001	-72.99	-35.017	2.86	40.611	78.214	115.676	152.974
OC(Br)(F)(CC)	8291	156.982	C3H6BrFO	1-bromo-1-fluoropropan-1-ol	12	6	InChI=1S/C3H6BrFO/c1-2-3(4,5)6/h6H,2H2,1H3	InChIKey=UIRCFIKJTSKUQM-UHFFFAOYSA-N	126.7	Pred	-32.82	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-404.053	-403.4	-366.906	-328.01	-288.603	-248.926	-209.152	-169.368	-129.653	-90.044	-50.574	-11.25	27.921	66.932
OC(C)(C(Br)F)	8292	156.982	C3H6BrFO	1-bromo-1-fluoropropan-2-ol	12	6	InChI=1S/C3H6BrFO/c1-2(6)3(4)5/h2-3,6H,1H3	InChIKey=AMQKCBUMZZMXRH-UHFFFAOYSA-N	132.67	Pred	-47.29	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-348.138	-347.51	-312.274	-274.62	-236.436	-197.976	-159.407	-120.838	-82.323	-43.914	-5.64	32.487	70.454	108.265
C(F)OC(CBr)	8293	156.982	C3H6BrFO	1-bromo-2-(fluoromethoxy)ethane	12	6	InChI=1S/C3H6BrFO/c4-1-2-6-3-5/h1-3H2	InChIKey=PTFQVIPKHBNHOI-UHFFFAOYSA-N	105.24	Pred	-59.59	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-316.521	-315.887	-280.363	-242.214	-203.403	-164.231	-124.891	-85.511	-46.162	-6.907	32.235	71.237	110.086	148.79
COC(Br)(CF)	8294	156.982	C3H6BrFO	1-bromo-2-fluoro-1-methoxyethane	12	6	InChI=1S/C3H6BrFO/c1-6-3(4)2-5/h3H,2H2,1H3	InChIKey=NHISBVNEAACPCQ-UHFFFAOYSA-N	90.72	Pred	-71.33	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-296.237	-295.599	-259.819	-221.511	-182.599	-143.365	-103.986	-64.583	-25.221	14.043	53.178	92.169	131.014	169.698
OC(Br)(C(F)C)	8295	156.982	C3H6BrFO	1-bromo-2-fluoropropan-1-ol	12	6	InChI=1S/C3H6BrFO/c1-2(5)3(4)6/h2-3,6H,1H3	InChIKey=RRXVDTGQCNRKAE-UHFFFAOYSA-N	132.67	Pred	-47.29	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-350.335	-349.691	-313.589	-275.038	-235.939	-196.556	-157.061	-117.551	-78.105	-38.757	0.458	39.523	78.433	117.193
OC(F)(C)(CBr)	8296	156.982	C3H6BrFO	1-bromo-2-fluoropropan-2-ol	12	6	InChI=1S/C3H6BrFO/c1-3(5,6)2-4/h6H,2H2,1H3	InChIKey=OXZUTQUCEMPSCC-UHFFFAOYSA-N	126.7	Pred	-32.82	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-402.139	-401.499	-365.695	-327.491	-288.785	-249.824	-210.766	-171.714	-132.737	-93.872	-55.138	-16.568	21.848	60.11
OC(Br)(CCF)	8297	156.982	C3H6BrFO	1-bromo-3-fluoropropan-1-ol	12	6	InChI=1S/C3H6BrFO/c4-3(6)1-2-5/h3,6H,1-2H2	InChIKey=PBVKXHUBJNXGPZ-UHFFFAOYSA-N	146.22	Pred	-35.83	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-346.25	-345.612	-309.695	-271.246	-232.197	-192.827	-153.316	-113.777	-74.292	-34.896	4.374	43.496	82.479	121.294
OC(CBr)(CF)	8298	156.982	C3H6BrFO	1-bromo-3-fluoropropan-2-ol	12	6	InChI=1S/C3H6BrFO/c4-1-3(6)2-5/h3,6H,1-2H2	InChIKey=VOUMDHWNLNQWDT-UHFFFAOYSA-N	146.22	Pred	-35.83	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-333.584	-332.949	-297.321	-259.173	-220.434	-181.386	-142.201	-102.99	-63.834	-24.768	14.164	52.952	91.588	130.072
COC(F)(CBr)	8299	156.982	C3H6BrFO	2-bromo-1-fluoro-1-methoxyethane	12	6	InChI=1S/C3H6BrFO/c1-6-3(5)2-4/h3H,2H2,1H3	InChIKey=OMHGDZKUFPJQSG-UHFFFAOYSA-N	90.72	Pred	-71.33	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-329.108	-328.47	-292.664	-254.309	-215.349	-176.061	-136.638	-97.181	-57.775	-18.463	20.719	59.761	98.651	137.377
OC(F)(C(Br)C)	8300	156.982	C3H6BrFO	2-bromo-1-fluoropropan-1-ol	12	6	InChI=1S/C3H6BrFO/c1-2(4)3(5)6/h2-3,6H,1H3	InChIKey=JPZRURQVXHWIKA-UHFFFAOYSA-N	132.67	Pred	-47.29	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-372.679	-372.03	-335.704	-296.92	-257.59	-217.977	-178.24	-138.502	-98.813	-59.235	-19.786	19.511	58.658	97.65
OC(Br)(C)(CF)	8301	156.982	C3H6BrFO	2-bromo-1-fluoropropan-2-ol	12	6	InChI=1S/C3H6BrFO/c1-3(4,6)2-5/h6H,2H2,1H3	InChIKey=WFJFJLCYPASSIG-UHFFFAOYSA-N	126.7	Pred	-32.82	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-354.428	-353.772	-317.069	-277.985	-238.389	-198.532	-158.576	-118.625	-78.737	-38.96	0.684	40.168	79.501	118.672
OC(C(Br)(F)C)	8302	156.982	C3H6BrFO	2-bromo-2-fluoropropan-1-ol	12	6	InChI=1S/C3H6BrFO/c1-3(4,5)2-6/h6H,2H2,1H3	InChIKey=HUJBWJKYKOAZFZ-UHFFFAOYSA-N	144.6	Pred	-27.6	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-363.787	-363.128	-326.449	-287.374	-247.796	-207.955	-168.012	-128.071	-88.195	-48.429	-8.799	30.681	70.002	109.166
OC(C(Br)CF)	8303	156.982	C3H6BrFO	2-bromo-3-fluoropropan-1-ol	12	6	InChI=1S/C3H6BrFO/c4-3(1-5)2-6/h3,6H,1-2H2	InChIKey=LWHVCMOBRPBXQV-UHFFFAOYSA-N	153.36	Pred	-33.75	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-315.116	-314.471	-278.293	-239.605	-200.323	-160.721	-120.984	-81.22	-41.497	-1.876	37.624	76.977	116.189	155.24
OC(F)(CCBr)	8304	156.982	C3H6BrFO	3-bromo-1-fluoropropan-1-ol	12	6	InChI=1S/C3H6BrFO/c4-2-1-3(5)6/h3,6H,1-2H2	InChIKey=FHPHOELNGHCNHG-UHFFFAOYSA-N	146.22	Pred	-35.83	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-376.642	-376.012	-340.488	-302.44	-263.797	-224.834	-185.736	-146.616	-107.538	-68.56	-29.715	8.992	47.551	85.948
OC(C(F)CBr)	8305	156.982	C3H6BrFO	3-bromo-2-fluoropropan-1-ol	12	6	InChI=1S/C3H6BrFO/c4-1-3(5)2-6/h3,6H,1-2H2	InChIKey=HJPIXHRDTUXVJH-UHFFFAOYSA-N	153.36	Pred	-33.75	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-342.929	-342.3	-306.909	-268.979	-230.459	-191.614	-152.633	-113.63	-74.667	-35.802	2.932	41.524	79.975	118.259
OC(CC(Br)F)	8306	156.982	C3H6BrFO	3-bromo-3-fluoropropan-1-ol	12	6	InChI=1S/C3H6BrFO/c4-3(5)1-2-6/h3,6H,1-2H2	InChIKey=QVNWJVNCAKOVFZ-UHFFFAOYSA-N	153.36	Pred	-33.75	Pred	N		3	6	0	0	1	0	1	0	0	0	1	0	0	0	0	-345.862	-345.239	-310.246	-272.736	-234.641	-196.232	-157.681	-119.108	-80.589	-42.161	-3.861	34.296	72.303	110.153
NNC(Br)(F)(C)	8307	156.986	C2H6BrFN2	(1-bromo-1-fluoroethyl)hydrazine	12	6	InChI=1S/C2H6BrFN2/c1-2(3,4)6-5/h6H,5H2,1H3	InChIKey=MTYHRXFPFRVCHN-UHFFFAOYSA-N	139.59	Pred	2.86	Pred	N		2	6	0	0	1	0	1	0	0	2	0	0	0	0	0	-47.99	-47.154	-1.297	47.087	96.057	145.304	194.648	243.963	293.188	342.263	391.162	439.871	488.389	536.699
NNC(Br)(CF)	8308	156.986	C2H6BrFN2	(1-bromo-2-fluoroethyl)hydrazine	12	6	InChI=1S/C2H6BrFN2/c3-2(1-4)6-5/h2,6H,1,5H2	InChIKey=XCVDTUIJXSBUKL-UHFFFAOYSA-N	148.43	Pred	-3.27	Pred	N		2	6	0	0	1	0	1	0	0	2	0	0	0	0	0	-7.136	-6.321	38.435	85.857	133.954	182.399	230.973	279.557	328.062	376.439	424.647	472.678	520.516	568.167
NNC(F)(CBr)	8309	156.986	C2H6BrFN2	(2-bromo-1-fluoroethyl)hydrazine	12	6	InChI=1S/C2H6BrFN2/c3-1-2(4)6-5/h2,6H,1,5H2	InChIKey=MYCQSWZMXWICNL-UHFFFAOYSA-N	148.43	Pred	-3.27	Pred	N		2	6	0	0	1	0	1	0	0	2	0	0	0	0	0	-11.67	-10.854	34.09	81.69	129.94	178.519	227.214	275.904	324.507	372.971	421.269	469.378	517.294	565.014
NNC(C(Br)F)	8310	156.986	C2H6BrFN2	(2-bromo-2-fluoroethyl)hydrazine	12	6	InChI=1S/C2H6BrFN2/c3-2(4)1-6-5/h2,6H,1,5H2	InChIKey=RWQAIUFSMAJHGN-UHFFFAOYSA-N	148.43	Pred	-3.27	Pred	N		2	6	0	0	1	0	1	0	0	2	0	0	0	0	0	-1.498	-0.654	45.695	94.718	144.42	194.466	244.655	294.852	344.975	394.966	444.795	494.441	543.905	593.174
CN(C(Br)(F))N	8311	156.986	C2H6BrFN2	1-(bromofluoromethyl)-1-methylhydrazine	12	6	InChI=1S/C2H6BrFN2/c1-6(5)2(3)4/h2H,5H2,1H3	InChIKey=GWQZAWUQGZELDP-UHFFFAOYSA-N	128.2	Pred	-19.27	Pred	N		2	6	0	0	1	0	1	0	0	2	0	0	0	0	0	-14.307	-13.473	32.274	80.6	129.526	178.741	228.052	277.339	326.528	375.565	424.43	473.095	521.569	569.832
CNNC(Br)(F)	8312	156.986	C2H6BrFN2	1-(bromofluoromethyl)-2-methylhydrazine	12	6	InChI=1S/C2H6BrFN2/c1-5-6-2(3)4/h2,5-6H,1H3	InChIKey=SLKNSDDPBUXQSB-UHFFFAOYSA-N	130.85	Pred	-23.7	Pred	N		2	6	0	0	1	0	1	0	0	2	0	0	0	0	0	-18.972	-18.151	26.885	74.576	122.905	171.559	220.325	269.084	317.748	366.274	414.627	462.787	510.758	558.521
C(Br)N(C(F))N	8313	156.986	C2H6BrFN2	1-(bromomethyl)-1-(fluoromethyl)hydrazine	12	6	InChI=1S/C2H6BrFN2/c3-1-6(5)2-4/h1-2,5H2	InChIKey=ZULCCTRAHQMDQY-UHFFFAOYSA-N	141.87	Pred	-7.78	Pred	N		2	6	0	0	1	0	1	0	0	2	0	0	0	0	0	-0.153	0.688	46.821	95.622	145.074	194.851	244.749	294.635	344.433	394.084	443.563	492.861	541.953	590.856
C(Br)NNC(F)	8314	156.986	C2H6BrFN2	1-(bromomethyl)-2-(fluoromethyl)hydrazine	12	6	InChI=1S/C2H6BrFN2/c3-1-5-6-2-4/h5-6H,1-2H2	InChIKey=PMAIYKICNTVARW-UHFFFAOYSA-N	144.45	Pred	-12.23	Pred	N		2	6	0	0	1	0	1	0	0	2	0	0	0	0	0	-0.098	0.71	45.127	92.264	140.089	188.252	236.546	284.844	333.052	381.126	429.023	476.738	524.257	571.579
BrC1(F)CS1	8316	157	C2H2BrFS	2-bromo-2-fluorothiirane	7	5	InChI=1S/C2H2BrFS/c3-2(4)1-5-2/h1H2	InChIKey=LBBJOIKNBIFXOW-UHFFFAOYSA-N	113.78	Pred	-14.2	Pred	N		2	2	0	0	1	0	1	0	0	0	0	0	1	0	0	-61.139	-61.075	-54.352	-45.068	-35.231	-25.069	-14.69	-3.08	13.511	30.057	46.552	62.989	79.377	95.71
BrC1C(F)S1	8317	157	C2H2BrFS	2-bromo-3-fluorothiirane	7	5	InChI=1S/C2H2BrFS/c3-1-2(4)5-1/h1-2H	InChIKey=NHIYIXNBFKNDPV-UHFFFAOYSA-N	119.35	Pred	-26.65	Pred	N		2	2	0	0	1	0	1	0	0	0	0	0	1	0	0	-45.827	-45.769	-39.09	-29.805	-19.94	-9.727	0.718	12.392	29.059	45.681	62.256	78.778	95.251	111.675
O=CC(Cl)Br	8321	157.391	C2H2BrClO	2-bromo-2-chloroacetaldehyde	7	5	InChI=1S/C2H2BrClO/c3-2(4)1-5/h1-2H	InChIKey=HGDYZULTRRRRFK-UHFFFAOYSA-N	149.51	Pred	-35.25	Pred	Y	(Vanelslander et al. 2012)	2	2	0	0	1	1	0	0	0	0	1	0	0	0	0	-115.695	-115.499	-102.242	-87.245	-72.109	-56.91	-41.697	-26.498	-11.335	3.787	18.855	33.866	48.821	63.727
BrC1(Cl)CO1	8322	157.391	C2H2BrClO	2-bromo-2-chlorooxirane	7	5	InChI=1S/C2H2BrClO/c3-2(4)1-5-2/h1H2	InChIKey=KFPYSNLHLIGDLA-UHFFFAOYSA-N	113.86	Pred	-24.95	Pred	N		2	2	0	0	1	1	0	0	0	0	1	0	0	0	0	-6.417	-6.2	8.218	24.399	40.712	57.085	73.461	89.819	106.137	122.405	138.616	154.765	170.864	186.901
ClC1C(Br)O1	8323	157.391	C2H2BrClO	2-bromo-3-chlorooxirane	7	5	InChI=1S/C2H2BrClO/c3-1-2(4)5-1/h1-2H	InChIKey=XQRZSAVGWMZGKV-UHFFFAOYSA-N	131.96	Pred	-33.74	Pred	N		2	2	0	0	1	1	0	0	0	0	1	0	0	0	0	-13.303	-13.086	1.153	17.196	33.394	49.659	65.941	82.205	98.429	114.605	130.722	146.79	162.795	178.741
CCC(Cl)Br	8324	157.435	C3H6BrCl	1-bromo-1-chloropropane	11	5	InChI=1S/C3H6BrCl/c1-2-3(4)5/h3H,2H2,1H3	InChIKey=HYOAGWAIGJXNQH-UHFFFAOYSA-N	114.54	Pred	-60.83	Pred	N		3	6	0	0	1	1	0	0	0	0	0	0	0	0	0	-27.854	-27.346	1.818	33.485	65.758	98.378	131.17	164.032	196.88	229.673	262.388	294.987	327.473	359.836
CC(CBr)Cl	8325	157.435	C3H6BrCl	1-bromo-2-chloropropane	11	5	InChI=1S/C3H6BrCl/c1-3(5)2-4/h3H,2H2,1H3	InChIKey=YMHXXJJTAGKFBA-UHFFFAOYSA-N	118	Exp	-60.83	Pred	N		3	6	0	0	1	1	0	0	0	0	0	0	0	0	0	-46.882	-46.38	-17.316	14.246	46.415	78.928	111.608	144.361	177.096	209.779	242.367	274.851	307.22	339.469
ClCCCBr	8326	157.435	C3H6BrCl	1-bromo-3-chloropropane	11	5	InChI=1S/C3H6BrCl/c4-2-1-3-5/h1-3H2	InChIKey=MFESCIUQSIBMSM-UHFFFAOYSA-N	143.3	Exp	-58.9	Exp	N		3	6	0	0	1	1	0	0	0	0	0	0	0	0	0	-29.799	-29.301	-0.321	31.244	63.47	96.076	128.872	161.758	194.643	227.477	260.234	292.89	325.426	357.85
CC(CCl)Br	8327	157.435	C3H6BrCl	2-bromo-1-chloropropane	11	5	InChI=1S/C3H6BrCl/c1-3(4)2-5/h3H,2H2,1H3	InChIKey=PUJJZGFFAQHYEX-UHFFFAOYSA-N	118	Exp	-57.13	Pred	N		3	6	0	0	1	1	0	0	0	0	0	0	0	0	0	-39.642	-39.136	-10.094	21.448	53.599	86.094	118.761	151.49	184.213	216.881	249.457	281.926	314.28	346.509
CC(Cl)(C)Br	8328	157.435	C3H6BrCl	2-bromo-2-chloropropane	11	5	InChI=1S/C3H6BrCl/c1-3(2,4)5/h1-2H3	InChIKey=YSQXISYCKHFJFJ-UHFFFAOYSA-N	95	Exp	-58.68	Pred	N		3	6	0	0	1	1	0	0	0	0	0	0	0	0	0	-48.775	-48.256	-18.648	13.332	45.836	78.636	111.571	144.55	177.502	210.382	243.168	275.84	308.388	340.809
OCI	8331	157.938	CH3IO	iodomethanol	6	3	InChI=1S/CH3IO/c2-1-3/h3H,1H2	InChIKey=ADDQUOLYROTOKS-UHFFFAOYSA-N	152.62	Pred	-38.9	Pred	N		1	3	0	0	0	0	0	0	1	0	1	0	0	0	0	-97.612	-97.487	-90.502	-78.901	-64.256	-49.421	-34.487	-19.504	-4.509	10.475	25.425	40.334	55.207	70.023
FC1C(Br)(F)N1	8332	157.946	C2H2BrF2N	2-bromo-2,3-difluoroaziridine	8	6	InChI=1S/C2H2BrF2N/c3-2(5)1(4)6-2/h1,6H	InChIKey=CUCOEODQVUDGBF-UHFFFAOYSA-N	105.82	Pred	-4.56	Pred	N		2	2	0	0	1	0	2	0	0	1	0	0	0	0	0	-147.312	-146.925	-124.003	-99.211	-74.239	-49.197	-24.159	0.835	25.769	50.626	75.393	100.068	124.66	149.161
BrC1C(F)(F)N1	8333	157.946	C2H2BrF2N	3-bromo-2,2-difluoroaziridine	8	6	InChI=1S/C2H2BrF2N/c3-1-2(4,5)6-1/h1,6H	InChIKey=WLSCJIKEUZDZBO-UHFFFAOYSA-N	105.82	Pred	-4.56	Pred	N		2	2	0	0	1	0	2	0	0	1	0	0	0	0	0	-160.024	-159.631	-136.573	-111.64	-86.526	-61.337	-36.152	-11.013	14.074	39.077	63.99	88.818	113.564	138.22
NCOC(Br)(F)	8334	157.97	C2H5BrFNO	(bromofluoromethoxy)methanamine	11	6	InChI=1S/C2H5BrFNO/c3-2(4)6-1-5/h2H,1,5H2	InChIKey=VAOUEHVMQJWING-UHFFFAOYSA-N	129.73	Pred	-23.94	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-295.953	-295.274	-257.442	-217.24	-176.567	-135.665	-94.698	-53.767	-12.919	27.79	68.35	108.747	148.974	189.023
NC(F)OC(Br)	8335	157.97	C2H5BrFNO	(bromomethoxy)fluoromethanamine	11	6	InChI=1S/C2H5BrFNO/c3-1-6-2(4)5/h2H,1,5H2	InChIKey=FNRRCVFFFCBBDQ-UHFFFAOYSA-N	129.73	Pred	-23.94	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-283.031	-282.342	-244.088	-203.457	-162.36	-121.042	-79.665	-38.325	2.923	44.032	84.986	125.772	166.39	206.831
NCC(O)(Br)(F)	8336	157.97	C2H5BrFNO	2-amino-1-bromo-1-fluoroethan-1-ol	11	6	InChI=1S/C2H5BrFNO/c3-2(4,6)1-5/h6H,1,5H2	InChIKey=PTLHRSFVSIXYOF-UHFFFAOYSA-N	163.46	Pred	13.9	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-327.264	-326.553	-287.236	-245.636	-203.622	-161.42	-119.176	-76.981	-34.886	7.066	48.863	90.484	131.938	173.215
NC(F)C(O)(Br)	8337	157.97	C2H5BrFNO	2-amino-1-bromo-2-fluoroethan-1-ol	11	6	InChI=1S/C2H5BrFNO/c3-1(6)2(4)5/h1-2,6H,5H2	InChIKey=ZRJWLZJDCMDEAG-UHFFFAOYSA-N	169.03	Pred	-0.68	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-308.842	-308.12	-268.376	-226.332	-183.858	-141.192	-98.49	-55.833	-13.277	29.14	71.396	113.48	155.391	197.131
NC(Br)C(O)(F)	8338	157.97	C2H5BrFNO	2-amino-2-bromo-1-fluoroethan-1-ol	11	6	InChI=1S/C2H5BrFNO/c3-1(5)2(4)6/h1-2,6H,5H2	InChIKey=AGPGJKJAHNXZIT-UHFFFAOYSA-N	169.03	Pred	-0.68	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-332.909	-332.186	-292.07	-249.672	-206.859	-163.866	-120.826	-77.843	-34.961	7.774	50.349	92.758	134.99	177.042
NC(Br)(F)C(O)	8339	157.97	C2H5BrFNO	2-amino-2-bromo-2-fluoroethan-1-ol	11	6	InChI=1S/C2H5BrFNO/c3-2(4,5)1-6/h6H,1,5H2	InChIKey=SPQHLDJHAGXLHL-UHFFFAOYSA-N	180.17	Pred	18.78	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-325.538	-324.824	-285.343	-243.647	-201.585	-159.37	-117.134	-74.964	-32.911	8.998	50.74	92.303	133.695	174.905
NC(Br)OC(F)	8340	157.97	C2H5BrFNO	bromo(fluoromethoxy)methanamine	11	6	InChI=1S/C2H5BrFNO/c3-2(5)6-1-4/h2H,1,5H2	InChIKey=SYLGWXVAAJHCKL-UHFFFAOYSA-N	129.73	Pred	-23.94	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-305.081	-304.404	-266.686	-226.605	-186.054	-145.291	-104.465	-63.674	-22.982	17.577	57.981	98.218	138.288	178.178
NC(Br)(F)OC	8341	157.97	C2H5BrFNO	bromofluoro(methoxy)methanamine	11	6	InChI=1S/C2H5BrFNO/c1-6-2(3,4)5/h5H2,1H3	InChIKey=YUEYSPHWJNRDDK-UHFFFAOYSA-N	120.59	Pred	-17.9	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-319.882	-319.195	-281.003	-240.591	-199.79	-158.826	-117.836	-76.902	-36.077	4.602	45.118	85.462	125.633	165.621
BrC(F)(C)NO	8342	157.97	C2H5BrFNO	N-(1-bromo-1-fluoroethyl)hydroxylamine	11	6	InChI=1S/C2H5BrFNO/c1-2(3,4)5-6/h5-6H,1H3	InChIKey=ICCRKKWTBVOKQZ-UHFFFAOYSA-N	179.2	Pred	3.2	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-225.806	-225.091	-185.678	-144.008	-101.939	-59.69	-17.411	24.81	66.925	108.896	150.706	192.345	233.808	275.093
BrC(F)N(O)C	8343	157.97	C2H5BrFNO	N-(bromofluoromethyl)-N-methylhydroxylamine	11	6	InChI=1S/C2H5BrFNO/c1-5(6)2(3)4/h2,6H,1H3	InChIKey=BKYUBMSUOPRESR-UHFFFAOYSA-N	233.34	Pred	23.28	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-189.4	-188.692	-149.542	-108.097	-66.223	-24.163	17.938	59.985	101.931	143.73	185.366	226.829	268.119	309.229
BrC(F)NOC	8344	157.97	C2H5BrFNO	N-(bromofluoromethyl)-O-methylhydroxylamine	11	6	InChI=1S/C2H5BrFNO/c1-6-5-2(3)4/h2,5H,1H3	InChIKey=NADJCQVILJQYFW-UHFFFAOYSA-N	111.57	Pred	-44.55	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-157.092	-156.389	-117.592	-76.423	-34.781	7.081	49	90.884	132.673	174.319	215.811	257.126	298.278	339.249
BrCNOCF	8345	157.97	C2H5BrFNO	N-(bromomethyl)-O-(fluoromethyl)hydroxylamine	11	6	InChI=1S/C2H5BrFNO/c3-1-5-6-2-4/h5H,1-2H2	InChIKey=BUWVOXPSUZWDIE-UHFFFAOYSA-N	125.62	Pred	-32.95	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-167.526	-166.821	-127.758	-86.222	-44.154	-1.83	40.58	82.958	125.257	167.424	209.431	251.28	292.951	334.451
NOC(F)(C)Br	8346	157.97	C2H5BrFNO	O-(1-bromo-1-fluoroethyl)hydroxylamine	11	6	InChI=1S/C2H5BrFNO/c1-2(3,4)6-5/h5H2,1H3	InChIKey=XEEZBKBWRYRVCY-UHFFFAOYSA-N	120.59	Pred	-17.9	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-217.591	-216.882	-177.698	-136.245	-94.384	-52.343	-10.257	31.78	73.709	115.5	157.13	198.591	239.873	280.988
NOC(CF)Br	8347	157.97	C2H5BrFNO	O-(1-bromo-2-fluoroethyl)hydroxylamine	11	6	InChI=1S/C2H5BrFNO/c3-2(1-4)6-5/h2H,1,5H2	InChIKey=FBBLNGCWUIOYBM-UHFFFAOYSA-N	129.73	Pred	-23.94	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-150.99	-150.289	-111.594	-70.502	-28.925	12.895	54.788	96.657	138.436	180.096	221.591	262.929	304.103	345.1
NOC(CBr)F	8348	157.97	C2H5BrFNO	O-(2-bromo-1-fluoroethyl)hydroxylamine	11	6	InChI=1S/C2H5BrFNO/c3-1-2(4)6-5/h2H,1,5H2	InChIKey=JRHWMHIWYHBOJZ-UHFFFAOYSA-N	129.73	Pred	-23.94	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-186.085	-185.385	-146.394	-104.998	-63.106	-20.969	21.239	63.419	105.512	147.484	189.297	230.942	272.427	313.737
NOCC(F)Br	8349	157.97	C2H5BrFNO	O-(2-bromo-2-fluoroethyl)hydroxylamine	11	6	InChI=1S/C2H5BrFNO/c3-2(4)1-6-5/h2H,1,5H2	InChIKey=FYEGROSIGPVOOQ-UHFFFAOYSA-N	129.73	Pred	-23.94	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-157.636	-156.954	-118.969	-78.592	-37.717	3.398	44.589	85.76	126.841	167.804	208.606	249.251	289.724	330.026
CNOC(F)Br	8350	157.97	C2H5BrFNO	O-(bromofluoromethyl)-N-methylhydroxylamine	11	6	InChI=1S/C2H5BrFNO/c1-5-6-2(3)4/h2,5H,1H3	InChIKey=TZVMCPOFNHJSFS-UHFFFAOYSA-N	111.57	Pred	-44.55	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-178.152	-177.452	-138.669	-97.496	-55.838	-13.956	28.002	69.921	111.744	153.441	194.973	236.34	277.538	318.561
FCNOCBr	8351	157.97	C2H5BrFNO	O-(bromomethyl)-N-(fluoromethyl)hydroxylamine	11	6	InChI=1S/C2H5BrFNO/c3-1-6-5-2-4/h5H,1-2H2	InChIKey=WBPJZVJWJZZYNC-UHFFFAOYSA-N	125.62	Pred	-32.95	Pred	N		2	5	0	0	1	0	1	0	0	1	1	0	0	0	0	-150.142	-149.466	-111.585	-71.235	-30.347	10.796	52.024	93.232	134.357	175.353	216.191	256.864	297.376	337.712
CSSSSC	8355	158.31	C2H6S4	1,4-dimethyltetrasulfane	12	6	InChI=1S/C2H6S4/c1-3-5-6-4-2/h1-2H3	InChIKey=NPNIZCVKXVRCHF-UHFFFAOYSA-N	233.52	Pred	-0.28	Pred	Y	(Schulz and Dickschat 2007, Irwin et al. 2012, DNP 2017)	2	6	0	0	0	0	0	0	0	0	0	0	4	0	0	53.177	53.463	68.949	88.233	109.395	131.703	154.762	182.665	230.439	278.01	325.35	372.471	419.369	466.058
NC(Cl)(C)Br	8357	158.423	C2H5BrClN	1-bromo-1-chloroethan-1-amine	10	5	InChI=1S/C2H5BrClN/c1-2(3,4)5/h5H2,1H3	InChIKey=FVKUBYWVTBYMMK-UHFFFAOYSA-N	131	Pred	-11.32	Pred	N		2	5	0	0	1	1	0	0	0	1	0	0	0	0	0	4.266	4.817	36.128	69.582	103.39	137.368	171.387	205.377	239.288	273.088	306.755	340.279	373.664	406.907
CNC(Cl)Br	8358	158.423	C2H5BrClN	1-bromo-1-chloro-N-methylmethanamine	10	5	InChI=1S/C2H5BrClN/c1-5-2(3)4/h2,5H,1H3	InChIKey=VGGCNVREFXSMFK-UHFFFAOYSA-N	134.61	Pred	-34.27	Pred	N		2	5	0	0	1	1	0	0	0	1	0	0	0	0	0	21.136	21.69	53.081	86.802	120.991	155.426	189.955	224.481	258.959	293.338	327.6	361.727	395.72	429.574
NC(Br)(CCl)	8359	158.423	C2H5BrClN	1-bromo-2-chloroethan-1-amine	10	5	InChI=1S/C2H5BrClN/c3-2(5)1-4/h2H,1,5H2	InChIKey=MCNOLUQDVQYHNA-UHFFFAOYSA-N	163.93	Pred	-10.41	Pred	N		2	5	0	0	1	1	0	0	0	1	0	0	0	0	0	4.201	4.758	36.42	70.401	104.855	139.541	174.324	209.112	243.84	278.475	312.995	347.378	381.628	415.743
C(Cl)NC(Br)	8360	158.423	C2H5BrClN	1-bromo-N-(chloromethyl)methanamine	10	5	InChI=1S/C2H5BrClN/c3-1-5-2-4/h5H,1-2H2	InChIKey=IGQYWSPXGGXKNP-UHFFFAOYSA-N	160.07	Pred	-19.34	Pred	N		2	5	0	0	1	1	0	0	0	1	0	0	0	0	0	-1.698	-1.193	27.967	59.538	91.627	123.986	156.457	188.944	221.387	253.734	285.968	318.076	350.047	381.882
NC(CBr)Cl	8361	158.423	C2H5BrClN	2-bromo-1-chloroethan-1-amine	10	5	InChI=1S/C2H5BrClN/c3-1-2(4)5/h2H,1,5H2	InChIKey=GIQJVXBHQIQSTL-UHFFFAOYSA-N	152.07	Pred	-13.87	Pred	N		2	5	0	0	1	1	0	0	0	1	0	0	0	0	0	-2.687	-2.12	29.921	64.271	99.07	134.097	169.207	204.319	239.376	274.331	309.169	343.873	378.438	412.869
NCC(Cl)Br	8362	158.423	C2H5BrClN	2-bromo-2-chloroethan-1-amine	10	5	InChI=1S/C2H5BrClN/c3-2(4)1-5/h2H,1,5H2	InChIKey=PJQWGGHFAOZQKL-UHFFFAOYSA-N	152.07	Pred	-13.87	Pred	N		2	5	0	0	1	1	0	0	0	1	0	0	0	0	0	42.168	42.717	74.013	107.643	141.75	176.104	210.558	245.015	279.422	313.738	347.934	382.005	415.94	449.736
O=PC(Br)F	8363	158.894	CHBrFOP	(bromofluoromethyl)(oxo)phosphane	6	5	InChI=1S/CHBrFOP/c2-1(3)5-4/h1H	InChIKey=CHNHHXXZRFBDBK-UHFFFAOYSA-N	125.82	Pred	-50.28	Pred	N		1	1	0	0	1	0	1	0	0	0	1	1	0	0	0	-444.804	-444.702	-436.139	-426.079	-416.211	-406.628	-397.372	-388.462	-379.91	-371.71	-362.769	-350.03	-337.381	-325.241
O=P(CBr)O	8364	158.919	CH4BrO2P	(bromomethyl)phosphinic acid	9	5	InChI=1S/CH4BrO2P/c2-1-5(3)4/h5H,1H2,(H,3,4)	InChIKey=LLICJCPDMIGECP-UHFFFAOYSA-N	227.7	Pred	8.89	Pred	N		1	4	0	0	1	0	0	0	0	0	2	1	0	0	0	-494.977	-494.509	-467.308	-437.833	-407.964	-377.914	-347.793	-317.69	-287.638	-257.674	-226.737	-191.776	-156.698	-121.937
C(=O)C(Br)(F)(F)	8366	158.93	C2HBrF2O	2-bromo-2,2-difluoroacetaldehyde	7	6	InChI=1S/C2HBrF2O/c3-2(4,5)1-6/h1H	InChIKey=KXVVULJBVQNMGZ-UHFFFAOYSA-N	95.52	Pred	-56.67	Pred	N		2	1	0	0	1	0	2	0	0	0	1	0	0	0	0	-495.757	-495.514	-480.135	-463.207	-446.264	-429.343	-412.456	-395.623	-378.845	-362.127	-345.471	-328.878	-312.344	-295.864
FC1C(Br)(F)O1	8367	158.93	C2HBrF2O	2-bromo-2,3-difluorooxirane	7	6	InChI=1S/C2HBrF2O/c3-2(5)1(4)6-2/h1H	InChIKey=FJSOTLBJUBEHDB-UHFFFAOYSA-N	73.04	Pred	-53.36	Pred	N		2	1	0	0	1	0	2	0	0	0	1	0	0	0	0	-376.321	-376.056	-359.378	-341.05	-322.657	-304.256	-285.88	-267.551	-249.274	-231.056	-212.898	-194.794	-176.753	-158.771
BrC1C(F)(F)O1	8368	158.93	C2HBrF2O	3-bromo-2,2-difluorooxirane	7	6	InChI=1S/C2HBrF2O/c3-1-2(4,5)6-1/h1H	InChIKey=RBSXQJJTZRBJFL-UHFFFAOYSA-N	73.04	Pred	-53.36	Pred	N		2	1	0	0	1	0	2	0	0	0	1	0	0	0	0	-393.03	-392.764	-376.149	-357.883	-339.554	-321.213	-302.895	-284.624	-266.403	-248.234	-230.128	-212.084	-194.091	-176.156
PC(C)(Br)F	8369	158.938	C2H5BrFP	(1-bromo-1-fluoroethyl)phosphane	10	5	InChI=1S/C2H5BrFP/c1-2(3,4)5/h5H2,1H3	InChIKey=RVOFGFFOFPNKMI-UHFFFAOYSA-N	93.1	Pred	-62.99	Pred	N		2	5	0	0	1	0	1	0	0	0	0	1	0	0	0	-197.914	-197.484	-171.993	-144.115	-115.733	-87.068	-58.263	-29.414	-0.575	28.205	57.988	91.818	125.775	159.434
PC(Br)CF	8370	158.938	C2H5BrFP	(1-bromo-2-fluoroethyl)phosphane	10	5	InChI=1S/C2H5BrFP/c3-2(5)1-4/h2H,1,5H2	InChIKey=PGAADWKMSUSLOO-UHFFFAOYSA-N	102.65	Pred	-68.91	Pred	N		2	5	0	0	1	0	1	0	0	0	0	1	0	0	0	-159.54	-159.125	-134.204	-106.736	-78.668	-50.252	-21.661	7.008	35.679	64.31	93.957	127.653	161.484	195.02
PC(F)CBr	8371	158.938	C2H5BrFP	(2-bromo-1-fluoroethyl)phosphane	10	5	InChI=1S/C2H5BrFP/c3-1-2(4)5/h2H,1,5H2	InChIKey=MMNARGBRQWEKMV-UHFFFAOYSA-N	102.65	Pred	-68.91	Pred	N		2	5	0	0	1	0	1	0	0	0	0	1	0	0	0	-178.197	-177.771	-152.512	-124.713	-96.317	-67.58	-38.67	-9.687	19.3	48.254	78.211	112.215	146.365	180.209
PCC(Br)F	8372	158.938	C2H5BrFP	(2-bromo-2-fluoroethyl)phosphane	10	5	InChI=1S/C2H5BrFP/c3-2(4)1-5/h2H,1,5H2	InChIKey=UBZDHULRYDNPLV-UHFFFAOYSA-N	102.65	Pred	-68.91	Pred	N		2	5	0	0	1	0	1	0	0	0	0	1	0	0	0	-178.638	-178.221	-153.403	-126.047	-98.085	-69.787	-41.304	-12.758	15.8	44.312	73.839	107.419	141.128	174.536
CPC(Br)F	8373	158.938	C2H5BrFP	(bromofluoromethyl)(methyl)phosphane	10	5	InChI=1S/C2H5BrFP/c1-5-2(3)4/h2,5H,1H3	InChIKey=CVHQPUFMIVHNIG-UHFFFAOYSA-N	81.76	Pred	-83.2	Pred	N		2	5	0	0	1	0	1	0	0	0	0	1	0	0	0	-189.851	-189.432	-164.553	-137.231	-109.37	-81.206	-52.892	-24.518	3.849	32.177	61.506	94.887	128.402	161.62
BrCPCF	8374	158.938	C2H5BrFP	(bromomethyl)(fluoromethyl)phosphane	10	5	InChI=1S/C2H5BrFP/c3-1-5-2-4/h5H,1-2H2	InChIKey=WKLUHXQMUHMTGU-UHFFFAOYSA-N	96.49	Pred	-71.4	Pred	N		2	5	0	0	1	0	1	0	0	0	0	1	0	0	0	-167.359	-166.941	-142.07	-114.674	-86.688	-58.364	-29.862	-1.293	27.283	55.83	85.382	118.986	152.73	186.183
OCOC(Br)(F)	8375	158.954	C2H4BrFO2	(bromofluoromethoxy)methanol	10	6	InChI=1S/C2H4BrFO2/c3-2(4)6-1-5/h2,5H,1H2	InChIKey=PDKVAMKGSORXDK-UHFFFAOYSA-N	154.21	Pred	-28.02	Pred	N		2	4	0	0	1	0	1	0	0	0	2	0	0	0	0	-521.716	-521.126	-487.867	-452.466	-416.731	-380.865	-344.976	-309.14	-273.405	-237.789	-202.313	-166.984	-131.801	-96.77
OC(F)OC(Br)	8376	158.954	C2H4BrFO2	(bromomethoxy)fluoromethanol	10	6	InChI=1S/C2H4BrFO2/c3-1-6-2(4)5/h2,5H,1H2	InChIKey=CTFBUPICSKXCKZ-UHFFFAOYSA-N	147.09	Pred	-30.1	Pred	N		2	4	0	0	1	0	1	0	0	0	2	0	0	0	0	-534.301	-533.74	-502.221	-468.564	-434.575	-400.451	-366.313	-332.236	-298.251	-264.392	-230.676	-197.105	-163.685	-130.412
OC(Br)OC(F)	8377	158.954	C2H4BrFO2	bromo(fluoromethoxy)methanol	10	6	InChI=1S/C2H4BrFO2/c3-2(5)6-1-4/h2,5H,1H2	InChIKey=SSVAMAHQDLMBFG-UHFFFAOYSA-N	147.09	Pred	-30.1	Pred	N		2	4	0	0	1	0	1	0	0	0	2	0	0	0	0	-522.999	-522.411	-489.486	-454.422	-419.026	-383.493	-347.942	-312.444	-277.046	-241.77	-206.638	-171.646	-136.804	-102.112
OC(Br)(F)OC	8378	158.954	C2H4BrFO2	bromofluoro(methoxy)methanol	10	6	InChI=1S/C2H4BrFO2/c1-6-2(3,4)5/h5H,1H3	InChIKey=XCHPLFCIFLRYKU-UHFFFAOYSA-N	127.6	Pred	-27.08	Pred	N		2	4	0	0	1	0	1	0	0	0	2	0	0	0	0	-544.089	-543.504	-510.718	-475.942	-440.926	-405.828	-370.742	-335.74	-300.846	-266.088	-231.48	-197.026	-162.717	-128.565
C(CC(Br)(F)F)	8379	158.974	C3H5BrF2	1-bromo-1,1-difluoropropane	11	6	InChI=1S/C3H5BrF2/c1-2-3(4,5)6/h2H2,1H3	InChIKey=ZNRFPPAXFPJZRQ-UHFFFAOYSA-N	57.31	Pred	-83.19	Pred	N		3	5	0	0	1	0	2	0	0	0	0	0	0	0	0	-418.63	-418.087	-387.12	-353.832	-320.055	-286.003	-251.824	-217.618	-183.442	-149.338	-115.326	-81.431	-47.651	-13.995
C(C(F)C(Br)F)	8380	158.974	C3H5BrF2	1-bromo-1,2-difluoropropane	11	6	InChI=1S/C3H5BrF2/c1-2(5)3(4)6/h2-3H,1H3	InChIKey=WVMISLRETBTWGS-UHFFFAOYSA-N	52.01	Pred	-100.95	Pred	N		3	5	0	0	1	0	2	0	0	0	0	0	0	0	0	-367.56	-367.016	-336.019	-302.631	-268.719	-234.509	-200.167	-165.783	-131.422	-97.13	-62.935	-28.85	5.126	38.974
C(F)(CC(Br)F)	8381	158.974	C3H5BrF2	1-bromo-1,3-difluoropropane	11	6	InChI=1S/C3H5BrF2/c4-3(6)1-2-5/h3H,1-2H2	InChIKey=AJJXLYWTRFWKLI-UHFFFAOYSA-N	67.38	Pred	-88.96	Pred	N		3	5	0	0	1	0	2	0	0	0	0	0	0	0	0	-356.236	-355.686	-324.311	-290.466	-256.028	-221.26	-186.326	-151.337	-116.354	-81.433	-46.601	-11.871	22.741	57.243
C(C(F)(F)CBr)	8382	158.974	C3H5BrF2	1-bromo-2,2-difluoropropane	11	6	InChI=1S/C3H5BrF2/c1-3(5,6)2-4/h2H2,1H3	InChIKey=WSECXBNDYYTSGU-UHFFFAOYSA-N	57.31	Pred	-83.19	Pred	N		3	5	0	0	1	0	2	0	0	0	0	0	0	0	0	-420.025	-419.477	-388.219	-354.626	-320.532	-286.18	-251.706	-217.21	-182.745	-148.355	-114.071	-79.89	-45.836	-11.902
C(Br)(C(F)CF)	8383	158.974	C3H5BrF2	1-bromo-2,3-difluoropropane	11	6	InChI=1S/C3H5BrF2/c4-1-3(6)2-5/h3H,1-2H2	InChIKey=XBXXPNJZOICYQN-UHFFFAOYSA-N	67.38	Pred	-88.96	Pred	N		3	5	0	0	1	0	2	0	0	0	0	0	0	0	0	-349.779	-349.246	-318.695	-285.67	-252.058	-218.119	-184.021	-149.87	-115.73	-81.646	-47.659	-13.771	19.998	53.652
C(C(Br)C(F)F)	8384	158.974	C3H5BrF2	2-bromo-1,1-difluoropropane	11	6	InChI=1S/C3H5BrF2/c1-2(4)3(5)6/h2-3H,1H3	InChIKey=HKJRKCRFBHLUGR-UHFFFAOYSA-N	52.01	Pred	-100.95	Pred	N		3	5	0	0	1	0	2	0	0	0	0	0	0	0	0	-390.564	-390.019	-358.813	-325.221	-291.092	-256.665	-222.101	-187.496	-152.917	-118.397	-83.982	-49.667	-15.469	18.604
C(C(Br)(F)CF)	8385	158.974	C3H5BrF2	2-bromo-1,2-difluoropropane	11	6	InChI=1S/C3H5BrF2/c1-3(4,6)2-5/h2H2,1H3	InChIKey=MOLNQBFBPQFMOV-UHFFFAOYSA-N	57.31	Pred	-83.19	Pred	N		3	5	0	0	1	0	2	0	0	0	0	0	0	0	0	-373.611	-373.067	-342.056	-308.715	-274.881	-240.77	-206.542	-172.281	-138.054	-103.902	-69.846	-35.911	-2.083	31.614
C(F)(C(Br)CF)	8386	158.974	C3H5BrF2	2-bromo-1,3-difluoropropane	11	6	InChI=1S/C3H5BrF2/c4-3(1-5)2-6/h3H,1-2H2	InChIKey=NORSLARWAVWYHO-UHFFFAOYSA-N	67.38	Pred	-88.96	Pred	N		3	5	0	0	1	0	2	0	0	0	0	0	0	0	0	-334.86	-334.312	-303.255	-269.714	-235.581	-201.113	-166.483	-131.795	-97.113	-62.491	-27.958	6.472	40.795	74.987
C(Br)(CC(F)F)	8387	158.974	C3H5BrF2	3-bromo-1,1-difluoropropane	11	6	InChI=1S/C3H5BrF2/c4-2-1-3(5)6/h3H,1-2H2	InChIKey=MDVUGRARGLQINO-UHFFFAOYSA-N	67.38	Pred	-88.96	Pred	N		3	5	0	0	1	0	2	0	0	0	0	0	0	0	0	-391.006	-390.459	-359.064	-325.183	-290.709	-255.897	-220.916	-185.877	-150.85	-115.877	-80.991	-46.21	-11.541	23.015
CSC(Br)(F)	8389	159.016	C2H4BrFS	(bromofluoromethyl)(methyl)sulfane	9	5	InChI=1S/C2H4BrFS/c1-5-2(3)4/h2H,1H3	InChIKey=MQJSPWUQOOYNQR-UHFFFAOYSA-N	110.57	Pred	-65.08	Pred	N		2	4	0	0	1	0	1	0	0	0	0	0	1	0	0	-155.585	-155.319	-138.386	-118.628	-98.171	-77.314	-56.224	-33.91	-6.651	20.518	47.581	74.527	101.368	128.095
C(Br)SC(F)	8390	159.016	C2H4BrFS	(bromomethyl)(fluoromethyl)sulfane	9	5	InChI=1S/C2H4BrFS/c3-1-5-2-4/h1-2H2	InChIKey=UKCFWXRBWJEGEN-UHFFFAOYSA-N	124.65	Pred	-53.47	Pred	N		2	4	0	0	1	0	1	0	0	0	0	0	1	0	0	-137.141	-136.883	-120.105	-100.413	-79.972	-59.093	-37.954	-15.584	11.746	38.995	66.136	93.175	120.108	146.925
SC(Br)(F)(C)	8391	159.016	C2H4BrFS	1-bromo-1-fluoroethane-1-thiol	9	5	InChI=1S/C2H4BrFS/c1-2(3,4)5/h5H,1H3	InChIKey=OSDSVNYOAOAJRR-UHFFFAOYSA-N	115.36	Pred	-53.95	Pred	N		2	4	0	0	1	0	1	0	0	0	0	0	1	0	0	-200.765	-200.484	-182.612	-161.966	-140.667	-118.983	-97.08	-73.969	-45.912	-17.954	9.892	37.624	65.235	92.736
SC(Br)(CF)	8392	159.016	C2H4BrFS	1-bromo-2-fluoroethane-1-thiol	9	5	InChI=1S/C2H4BrFS/c3-2(5)1-4/h2,5H,1H2	InChIKey=PVVUOGAFSTUUDO-UHFFFAOYSA-N	124.58	Pred	-59.96	Pred	N		2	4	0	0	1	0	1	0	0	0	0	0	1	0	0	-159.687	-159.41	-141.853	-121.39	-100.184	-78.539	-56.635	-33.497	-5.4	22.61	50.519	78.325	106.019	133.599
SC(F)(CBr)	8393	159.016	C2H4BrFS	2-bromo-1-fluoroethane-1-thiol	9	5	InChI=1S/C2H4BrFS/c3-1-2(4)5/h2,5H,1H2	InChIKey=AYVKCSFZFRVLAP-UHFFFAOYSA-N	124.58	Pred	-59.96	Pred	N		2	4	0	0	1	0	1	0	0	0	0	0	1	0	0	-172.938	-172.66	-155.051	-134.54	-113.289	-91.605	-69.669	-46.497	-18.371	9.664	37.596	65.428	93.142	120.746
SC(C(Br)F)	8394	159.016	C2H4BrFS	2-bromo-2-fluoroethane-1-thiol	9	5	InChI=1S/C2H4BrFS/c3-2(4)1-5/h2,5H,1H2	InChIKey=BETIDLCPZWYMLK-UHFFFAOYSA-N	124.58	Pred	-59.96	Pred	N		2	4	0	0	1	0	1	0	0	0	0	0	1	0	0	-175.52	-175.241	-157.501	-136.867	-115.498	-93.699	-71.646	-48.368	-20.13	8.021	36.068	64.006	91.828	119.543
C(F)=C(Br)(Cl)	8395	159.382	C2HBrClF	1-bromo-1-chloro-2-fluoroethene	6	5	InChI=1S/C2HBrClF/c3-2(4)1-5/h1H	InChIKey=CGBNRSVKYLTCSO-UHFFFAOYSA-N	93.12	Pred	-74.44	Pred	N		2	1	0	0	1	1	1	0	0	0	0	0	0	0	0	-106.615	-106.522	-98.642	-89.177	-79.659	-70.103	-60.535	-50.963	-41.399	-31.858	-22.325	-12.818	-3.319	6.152
C(Cl)=C(Br)(F)	8396	159.382	C2HBrClF	1-bromo-2-chloro-1-fluoroethene	6	5	InChI=1S/C2HBrClF/c3-2(5)1-4/h1H	InChIKey=VBTPHROFYWJIHK-UHFFFAOYSA-N	93.12	Pred	-74.44	Pred	N		2	1	0	0	1	1	1	0	0	0	0	0	0	0	0	-122.194	-122.102	-114.279	-104.881	-95.425	-85.934	-76.436	-66.935	-57.441	-47.965	-38.503	-29.065	-19.643	-10.24
C(Br)=C(Cl)(F)	8397	159.382	C2HBrClF	2-bromo-1-chloro-1-fluoroethene	6	5	InChI=1S/C2HBrClF/c3-1-2(4)5/h1H	InChIKey=RZOKWSGNRMNGIB-UHFFFAOYSA-N	93.12	Pred	-74.44	Pred	N		2	1	0	0	1	1	1	0	0	0	0	0	0	0	0	-126.684	-126.595	-118.798	-109.42	-99.985	-90.516	-81.037	-71.557	-62.083	-52.626	-43.183	-33.76	-24.361	-14.977
OC(Cl)(C)Br	8398	159.407	C2H4BrClO	1-bromo-1-chloroethan-1-ol	9	5	InChI=1S/C2H4BrClO/c1-2(3,4)5/h5H,1H3	InChIKey=CSKXMHZXROJPKF-UHFFFAOYSA-N	137.88	Pred	-20.53	Pred	N		2	4	0	0	1	1	0	0	0	0	1	0	0	0	0	-217.84	-217.393	-191.504	-163.662	-135.585	-107.403	-79.209	-51.054	-22.979	5.001	32.87	60.621	88.247	115.763
OC(Br)(CCl)	8399	159.407	C2H4BrClO	1-bromo-2-chloroethan-1-ol	9	5	InChI=1S/C2H4BrClO/c3-2(5)1-4/h2,5H,1H2	InChIKey=CFPQAWBKZPNURA-UHFFFAOYSA-N	180.21	Pred	-16.88	Pred	N		2	4	0	0	1	1	0	0	0	0	1	0	0	0	0	-192.268	-191.833	-166.434	-138.951	-111.153	-83.202	-55.211	-27.236	0.678	28.51	56.228	83.84	111.345	138.723
OC(Cl)(CBr)	8400	159.407	C2H4BrClO	2-bromo-1-chloroethan-1-ol	9	5	InChI=1S/C2H4BrClO/c3-1-2(4)5/h2,5H,1H2	InChIKey=BYXYYDFDKFSNTE-UHFFFAOYSA-N	168.73	Pred	-20.23	Pred	N		2	4	0	0	1	1	0	0	0	0	1	0	0	0	0	-201.579	-201.143	-175.711	-148.193	-120.357	-92.366	-64.333	-36.318	-8.363	19.507	47.273	74.93	102.47	129.894
OC(C(Br)Cl)	8401	159.407	C2H4BrClO	2-bromo-2-chloroethan-1-ol	9	5	InChI=1S/C2H4BrClO/c3-2(4)1-5/h2,5H,1H2	InChIKey=CCXOMEPNXJIOET-UHFFFAOYSA-N	175.56	Pred	-18.24	Pred	N		2	4	0	0	1	1	0	0	0	0	1	0	0	0	0	-171.453	-171.013	-145.375	-117.651	-89.606	-61.409	-33.165	-4.93	23.241	51.325	79.312	107.187	134.955	162.599
ClCOCBr	8402	159.407	C2H4BrClO	bromo(chloromethoxy)methane	9	5	InChI=1S/C2H4BrClO/c3-1-5-2-4/h1-2H2	InChIKey=ODXSFGLGRFCFMX-UHFFFAOYSA-N	141.77	Pred	-39.89	Pred	N		2	4	0	0	1	1	0	0	0	0	1	0	0	0	0	-127.759	-127.339	-102.847	-76.175	-49.12	-21.874	5.444	32.758	60.029	87.22	114.312	141.3	168.174	194.936
COC(Cl)Br	8403	159.407	C2H4BrClO	bromochloro(methoxy)methane	9	5	InChI=1S/C2H4BrClO/c1-5-2(3)4/h2H,1H3	InChIKey=ZXFZFLUNBACXQF-UHFFFAOYSA-N	115.45	Pred	-55.08	Pred	N		2	4	0	0	1	1	0	0	0	0	1	0	0	0	0	-146.713	-146.284	-121.14	-93.912	-66.358	-38.65	-10.893	16.844	44.524	72.12	99.612	126.994	154.262	181.413
NNC(Br)(Cl)	8404	159.411	CH4BrClN2	(bromochloromethyl)hydrazine	9	5	InChI=1S/CH4BrClN2/c2-1(3)5-4/h1,5H,4H2	InChIKey=CJAPMOYGLIYLEU-UHFFFAOYSA-N	170.84	Pred	12.3	Pred	N		1	4	0	0	1	1	0	0	0	2	0	0	0	0	0	116.839	117.446	151.504	187.764	224.393	261.189	298.011	334.787	371.472	408.03	444.441	480.705	516.812	552.763
C(F)(I)	8407	159.93	CH2FI	fluoroiodomethane	5	3	InChI=1S/CH2FI/c2-1-3/h1H2	InChIKey=XGVXNTVBGYLJIR-UHFFFAOYSA-N	53.4	Exp	-94.15	Pred	N		1	2	0	0	0	0	1	0	1	0	0	0	0	0	0	-123.903	-123.881	-122.182	-115.915	-106.608	-97.104	-87.467	-77.756	-67.996	-58.211	-48.421	-38.627	-28.841	-19.069
CNC(Br)(F)(F)	8408	159.962	C2H4BrF2N	1-bromo-1,1-difluoro-N-methylmethanamine	10	6	InChI=1S/C2H4BrF2N/c1-6-2(3,4)5/h6H,1H3	InChIKey=FAJAKVFRUCPAQU-UHFFFAOYSA-N	79.21	Pred	-56.1	Pred	N		2	4	0	0	1	0	2	0	0	1	0	0	0	0	0	-348.985	-348.379	-314.405	-278.27	-241.769	-205.09	-168.369	-131.676	-95.065	-58.556	-22.185	14.057	50.16	86.117
NC(Br)(F)(CF)	8409	159.962	C2H4BrF2N	1-bromo-1,2-difluoroethan-1-amine	10	6	InChI=1S/C2H4BrF2N/c3-2(5,6)1-4/h1,6H2	InChIKey=KHQSESLUJWHSKY-UHFFFAOYSA-N	98.33	Pred	-35.22	Pred	N		2	4	0	0	1	0	2	0	0	1	0	0	0	0	0	-324.467	-323.859	-289.751	-253.495	-216.873	-180.091	-143.266	-106.478	-69.765	-33.165	3.305	39.641	75.835	111.892
C(F)NC(Br)(F)	8410	159.962	C2H4BrF2N	1-bromo-1-fluoro-N-(fluoromethyl)methanamine	10	6	InChI=1S/C2H4BrF2N/c3-2(5)6-1-4/h2,6H,1H2	InChIKey=RBESMYMSGYSLRK-UHFFFAOYSA-N	88.97	Pred	-61.97	Pred	N		2	4	0	0	1	0	2	0	0	1	0	0	0	0	0	-316.697	-316.092	-281.882	-245.364	-208.385	-171.183	-133.895	-96.613	-59.394	-22.271	14.729	51.604	88.347	124.941
NC(Br)(C(F)F)	8411	159.962	C2H4BrF2N	1-bromo-2,2-difluoroethan-1-amine	10	6	InChI=1S/C2H4BrF2N/c3-1(6)2(4)5/h1-2H,6H2	InChIKey=WKSDEFPKXXUCHR-UHFFFAOYSA-N	93.34	Pred	-52.89	Pred	N		2	4	0	0	1	0	2	0	0	1	0	0	0	0	0	-340.075	-339.457	-304.902	-268.125	-230.948	-193.582	-156.146	-118.739	-81.395	-44.157	-7.044	29.942	66.791	103.502
NC(F)(F)(CBr)	8412	159.962	C2H4BrF2N	2-bromo-1,1-difluoroethan-1-amine	10	6	InChI=1S/C2H4BrF2N/c3-1-2(4,5)6/h1,6H2	InChIKey=DAYGWQBUUQUHLO-UHFFFAOYSA-N	98.33	Pred	-35.22	Pred	N		2	4	0	0	1	0	2	0	0	1	0	0	0	0	0	-362.108	-361.496	-327.353	-291.044	-254.379	-217.555	-180.695	-143.869	-107.127	-70.494	-33.997	2.364	38.592	74.668
NC(F)(C(Br)F)	8413	159.962	C2H4BrF2N	2-bromo-1,2-difluoroethan-1-amine	10	6	InChI=1S/C2H4BrF2N/c3-1(4)2(5)6/h1-2H,6H2	InChIKey=RGHMYFGAQDGULQ-UHFFFAOYSA-N	93.34	Pred	-52.89	Pred	N		2	4	0	0	1	0	2	0	0	1	0	0	0	0	0	-312.289	-311.677	-277.457	-241.013	-204.161	-167.121	-130.021	-92.938	-55.928	-19.017	17.765	54.419	90.939	127.317
NC(C(Br)(F)F)	8414	159.962	C2H4BrF2N	2-bromo-2,2-difluoroethan-1-amine	10	6	InChI=1S/C2H4BrF2N/c3-2(4,5)1-6/h1,6H2	InChIKey=INKAHVFOZPBNHQ-UHFFFAOYSA-N	98.33	Pred	-35.22	Pred	N		2	4	0	0	1	0	2	0	0	1	0	0	0	0	0	-339.34	-338.727	-304.523	-268.182	-231.485	-194.624	-157.72	-120.846	-84.049	-47.36	-10.805	25.624	61.914	98.071
C(Br)NC(F)(F)	8415	159.962	C2H4BrF2N	N-(bromomethyl)-1,1-difluoromethanamine	10	6	InChI=1S/C2H4BrF2N/c3-1-6-2(4)5/h2,6H,1H2	InChIKey=ZCWCIBLYDMBUFG-UHFFFAOYSA-N	88.97	Pred	-61.97	Pred	N		2	4	0	0	1	0	2	0	0	1	0	0	0	0	0	-346.289	-345.689	-311.89	-275.808	-239.286	-202.547	-165.738	-128.946	-92.216	-55.591	-19.09	17.282	53.515	89.613
S=P(OC)(S)S	8416	160.204	CH5OPS3	O-methyl S,S-dihydrogen phosphorotrithioate	11	6	InChI=1S/CH5OPS3/c1-2-3(4,5)6/h1H3,(H2,4,5,6)	InChIKey=CGFGWOYZRKIILY-UHFFFAOYSA-N	225.05	Pred	-72.8	Pred	N		1	5	0	0	0	0	0	0	0	0	1	1	3	0	0	-242.954	-242.54	-220.756	-195.897	-169.54	-142.299	-114.481	-83.034	-36.709	9.448	56.484	107.469	158.484	209.115
NOC(Cl)Br	8417	160.395	CH3BrClNO	O-(bromochloromethyl)hydroxylamine	8	5	InChI=1S/CH3BrClNO/c2-1(3)5-4/h1H,4H2	InChIKey=XOUDOVLCEORBFK-UHFFFAOYSA-N	152.92	Pred	-8.14	Pred	N		1	3	0	0	1	1	0	0	0	1	1	0	0	0	0	-9.418	-8.939	18.711	48.305	78.121	108.007	137.876	167.674	197.373	226.959	256.414	285.742	314.94	343.999
CSSSC(Cl)	8418	160.692	C2H5ClS3	1-(chloromethyl)-3-methyltrisulfane	11	6	InChI=1S/C2H5ClS3/c1-4-6-5-2-3/h2H2,1H3	InChIKey=IEFHGDFVQXUXAH-UHFFFAOYSA-N	230.07	Pred	-3.53	Pred	N		2	5	0	0	0	1	0	0	0	0	0	0	3	0	0	4.884	5.178	20.739	39.216	59.115	79.866	101.158	126.063	165.837	205.434	244.826	284.022	323.031	361.852
C(Br)(F)=C(F)(F)	8426	160.921	C2BrF3	1-bromo-1,2,2-trifluoroethene	6	6	InChI=1S/C2BrF3/c3-1(4)2(5)6	InChIKey=AYCANDRGVPTASA-UHFFFAOYSA-N	-1	Exp	-107.3	Pred	N		2	0	0	0	1	0	3	0	0	0	0	0	0	0	0	-438.285	-438.17	-429.426	-419.261	-409.132	-399.038	-388.963	-378.917	-368.896	-358.888	-348.909	-338.95	-329.013	-319.082
C#CPC#CBr	8427	160.938	C4H2BrP	(bromoethynyl)(ethynyl)phosphane	8	6	InChI=1S/C4H2BrP/c1-2-6-4-3-5/h1,6H	InChIKey=BOZQXMIKGNBZDT-UHFFFAOYSA-N	164.4	Pred	9.14	Pred	N		4	2	0	0	1	0	0	0	0	0	0	1	0	0	0	426.073	425.915	421.457	418.577	415.774	413.062	410.439	407.894	405.421	403.013	401.737	404.645	407.815	410.836
C(Br)OC(F)(F)	8428	160.946	C2H3BrF2O	(bromomethoxy)difluoromethane	9	6	InChI=1S/C2H3BrF2O/c3-1-6-2(4)5/h2H,1H2	InChIKey=REJWHKCYEPHLJA-UHFFFAOYSA-N	68.36	Pred	-83.2	Pred	N		2	3	0	0	1	0	2	0	0	0	1	0	0	0	0	-558.058	-557.567	-529.552	-499.457	-469.043	-438.486	-407.886	-377.312	-346.797	-316.37	-286.043	-255.833	-225.722	-195.73
OC(Br)(F)(CF)	8429	160.946	C2H3BrF2O	1-bromo-1,2-difluoroethan-1-ol	9	6	InChI=1S/C2H3BrF2O/c3-2(5,6)1-4/h6H,1H2	InChIKey=XLFPBQRQTRLSDF-UHFFFAOYSA-N	105.59	Pred	-44.32	Pred	N		2	3	0	0	1	0	2	0	0	0	1	0	0	0	0	-558.088	-557.599	-529.704	-499.891	-469.867	-439.753	-409.644	-379.585	-349.61	-319.73	-289.961	-260.316	-230.782	-201.356
OC(Br)(C(F)F)	8430	160.946	C2H3BrF2O	1-bromo-2,2-difluoroethan-1-ol	9	6	InChI=1S/C2H3BrF2O/c3-1(6)2(4)5/h1-2,6H	InChIKey=CXVXKYXQOWNIHF-UHFFFAOYSA-N	111.76	Pred	-58.73	Pred	N		2	3	0	0	1	0	2	0	0	0	1	0	0	0	0	-547.213	-546.73	-519.019	-489.349	-459.436	-429.426	-399.405	-369.429	-339.524	-309.723	-280.025	-250.441	-220.969	-191.616
OC(F)(F)(CBr)	8431	160.946	C2H3BrF2O	2-bromo-1,1-difluoroethan-1-ol	9	6	InChI=1S/C2H3BrF2O/c3-1-2(4,5)6/h6H,1H2	InChIKey=LHZFFODBVKMXCG-UHFFFAOYSA-N	105.59	Pred	-44.32	Pred	N		2	3	0	0	1	0	2	0	0	0	1	0	0	0	0	-624.883	-624.418	-597.743	-569.124	-540.286	-511.365	-482.448	-453.581	-424.796	-396.117	-367.552	-339.096	-310.761	-282.536
OC(F)(C(Br)F)	8432	160.946	C2H3BrF2O	2-bromo-1,2-difluoroethan-1-ol	9	6	InChI=1S/C2H3BrF2O/c3-1(4)2(5)6/h1-2,6H	InChIKey=WPCZCCAVUNNOOQ-UHFFFAOYSA-N	111.76	Pred	-58.73	Pred	N		2	3	0	0	1	0	2	0	0	0	1	0	0	0	0	-542.148	-541.67	-514.239	-484.847	-455.215	-425.482	-395.743	-366.047	-336.428	-306.903	-277.493	-248.196	-219.011	-189.939
OC(C(Br)(F)F)	8433	160.946	C2H3BrF2O	2-bromo-2,2-difluoroethan-1-ol	9	6	InChI=1S/C2H3BrF2O/c3-2(4,5)1-6/h6H,1H2	InChIKey=ZAIZJZXPWYLNLE-UHFFFAOYSA-N	124.12	Pred	-38.91	Pred	N		2	3	0	0	1	0	2	0	0	0	1	0	0	0	0	-553.939	-553.458	-526.002	-496.648	-467.083	-437.438	-407.794	-378.207	-348.694	-319.282	-289.98	-260.789	-231.715	-202.76
COC(Br)(F)(F)	8434	160.946	C2H3BrF2O	bromodifluoro(methoxy)methane	9	6	InChI=1S/C2H3BrF2O/c1-6-2(3,4)5/h1H3	InChIKey=BCBGSUUPJRTJOW-UHFFFAOYSA-N	58.3	Pred	-77.42	Pred	N		2	3	0	0	1	0	2	0	0	0	1	0	0	0	0	-571.439	-570.958	-543.483	-514.079	-484.449	-454.739	-425.022	-395.358	-365.776	-336.29	-306.92	-277.661	-248.518	-219.495
C(F)OC(Br)(F)	8435	160.946	C2H3BrF2O	bromofluoro(fluoromethoxy)methane	9	6	InChI=1S/C2H3BrF2O/c3-2(5)6-1-4/h2H,1H2	InChIKey=KKNZDWFWAIMAFS-UHFFFAOYSA-N	68.36	Pred	-83.2	Pred	N		2	3	0	0	1	0	2	0	0	0	1	0	0	0	0	-521.579	-521.092	-493.027	-462.888	-432.445	-401.851	-371.221	-340.615	-310.068	-279.611	-249.258	-219.01	-188.874	-158.848
NNC(Br)(F)(F)	8436	160.95	CH3BrF2N2	(bromodifluoromethyl)hydrazine	9	6	InChI=1S/CH3BrF2N2/c2-1(3,4)6-5/h6H,5H2	InChIKey=DTXBTYRUEMNZNK-UHFFFAOYSA-N	118.93	Pred	-8.51	Pred	N		1	3	0	0	1	0	2	0	0	2	0	0	0	0	0	-233.988	-233.312	-195.891	-156.423	-116.683	-76.851	-37.028	2.718	42.348	81.843	121.187	160.37	199.402	238.279
BrC#CC1=CS1	8437	161.016	C4HBrS	2-(bromoethynyl)thiirene	7	6	InChI=1S/C4HBrS/c5-2-1-4-3-6-4/h3H	InChIKey=BCAUYOTZGQJPCY-UHFFFAOYSA-N	190.28	Pred	33.21	Pred	N		4	1	0	0	1	0	0	0	0	0	0	0	1	0	0	469.993	469.706	458.675	449.76	441.183	432.859	424.746	417.902	416.101	414.328	412.577	410.859	409.171	407.503
BrC(S1)=C1C#C	8438	161.016	C4HBrS	2-bromo-3-ethynylthiirene	7	6	InChI=1S/C4HBrS/c1-2-3-4(5)6-3/h1H	InChIKey=ZCBOXBSFIJZEMJ-UHFFFAOYSA-N	180.85	Pred	17.42	Pred	N		4	1	0	0	1	0	0	0	0	0	0	0	1	0	0	461.472	461.186	450.216	441.364	432.848	424.574	416.517	409.719	407.972	406.242	404.538	402.87	401.228	399.611
BrC(P)Cl	8439	161.363	CH3BrClP	(bromochloromethyl)phosphane	7	4	InChI=1S/CH3BrClP/c2-1(3)4/h1H,4H2	InChIKey=HYSNATASQDNNFK-UHFFFAOYSA-N	126.92	Pred	-52.8	Pred	N		1	3	0	0	1	1	0	0	0	0	0	1	0	0	0	31.819	32.029	46.121	62.31	78.819	95.51	112.287	129.089	145.892	162.668	180.474	202.372	224.442	246.251
C(C(Br)(Cl)F)	8440	161.398	C2H3BrClF	1-bromo-1-chloro-1-fluoroethane	8	5	InChI=1S/C2H3BrClF/c1-2(3,4)5/h1H3	InChIKey=IUEOVIJFFFDZTG-UHFFFAOYSA-N	69.75	Pred	-70.53	Pred	N		2	3	0	0	1	1	1	0	0	0	0	0	0	0	0	-237.993	-237.662	-217.456	-195.368	-173.054	-150.634	-128.179	-105.735	-83.329	-60.988	-38.724	-16.529	5.579	27.602
C(F)(C(Br)Cl)	8441	161.398	C2H3BrClF	1-bromo-1-chloro-2-fluoroethane	8	5	InChI=1S/C2H3BrClF/c3-2(4)1-5/h2H,1H2	InChIKey=UFFZDOAFRLOWPL-UHFFFAOYSA-N	93	Pred	-72.46	Pred	N		2	3	0	0	1	1	1	0	0	0	0	0	0	0	0	-184.149	-183.818	-163.735	-141.627	-119.199	-96.606	-73.941	-51.261	-28.605	-5.995	16.551	39.023	61.426	83.747
C(Cl)(C(Br)F)	8442	161.398	C2H3BrClF	1-bromo-2-chloro-1-fluoroethane	8	5	InChI=1S/C2H3BrClF/c3-2(5)1-4/h2H,1H2	InChIKey=YNRYWYWNZXZZHZ-UHFFFAOYSA-N	106.12	Pred	-68.62	Pred	N		2	3	0	0	1	1	1	0	0	0	0	0	0	0	0	-213	-212.672	-192.539	-170.384	-147.919	-125.292	-102.597	-79.891	-57.21	-34.574	-12.008	10.487	32.908	55.247
C(Br)(C(Cl)F)	8443	161.398	C2H3BrClF	2-bromo-1-chloro-1-fluoroethane	8	5	InChI=1S/C2H3BrClF/c3-1-2(4)5/h2H,1H2	InChIKey=ADGYLICVEHSKBQ-UHFFFAOYSA-N	93	Pred	-72.46	Pred	N		2	3	0	0	1	1	1	0	0	0	0	0	0	0	0	-221.338	-221.007	-200.953	-178.873	-156.483	-133.931	-111.311	-88.678	-66.072	-43.515	-21.021	1.395	23.74	46.003
SC(Cl)Br	8444	161.441	CH2BrClS	bromochloromethanethiol	6	4	InChI=1S/CH2BrClS/c2-1(3)4/h1,4H	InChIKey=URBXFSFMKULDJC-UHFFFAOYSA-N	147.98	Pred	-44.1	Pred	N		1	2	0	0	1	1	0	0	0	0	0	0	1	0	0	8.953	9.011	15.463	24.373	33.751	43.397	53.213	64.216	80.161	96.039	111.838	127.558	143.215	158.793
NOC(F)(F)Br	8445	161.934	CH2BrF2NO	O-(bromodifluoromethyl)hydroxylamine	8	6	InChI=1S/CH2BrF2NO/c2-1(3,4)6-5/h5H2	InChIKey=FNFKYLSVKDPANB-UHFFFAOYSA-N	99.26	Pred	-29.47	Pred	N		1	2	0	0	1	0	2	0	0	1	1	0	0	0	0	-415.207	-414.663	-384	-351.505	-318.855	-286.179	-253.544	-221.001	-188.565	-156.254	-124.067	-92.019	-60.091	-28.297
NC(Br)(Cl)(F)	8446	162.386	CH2BrClFN	bromochlorofluoromethanamine	7	5	InChI=1S/CH2BrClFN/c2-1(3,4)5/h5H2	InChIKey=HISIPJJXFFMWOV-UHFFFAOYSA-N	110.04	Pred	-22.78	Pred	N		1	2	0	0	1	1	1	0	0	1	0	0	0	0	0	-192.754	-192.362	-169.348	-144.641	-119.861	-95.087	-70.363	-45.714	-21.158	3.307	27.661	51.911	76.066	100.119
PC(F)(Br)F	8450	162.902	CH2BrF2P	(bromodifluoromethyl)phosphane	7	5	InChI=1S/CH2BrF2P/c2-1(3,4)5/h5H2	InChIKey=XQMFFRLBMKFLQC-UHFFFAOYSA-N	70.82	Pred	-74.84	Pred	N		1	2	0	0	1	0	2	0	0	0	0	1	0	0	0	-392.511	-392.233	-374.705	-355.28	-335.642	-315.9	-296.122	-276.345	-256.594	-236.878	-216.142	-191.324	-166.324	-141.585
C(F)(C(Br)(F)F)	8451	162.937	C2H2BrF3	1-bromo-1,1,2-trifluoroethane	8	6	InChI=1S/C2H2BrF3/c3-2(5,6)1-4/h1H2	InChIKey=JADKSJUAZCGWNI-UHFFFAOYSA-N	33.87	Pred	-95.38	Pred	N		2	2	0	0	1	0	3	0	0	0	0	0	0	0	0	-558.421	-558.035	-535.323	-510.759	-486	-461.147	-436.27	-411.42	-386.61	-361.864	-337.194	-312.597	-288.076	-263.636
C(Br)(F)(C(F)F)	8452	162.937	C2H2BrF3	1-bromo-1,2,2-trifluoroethane	8	6	InChI=1S/C2H2BrF3/c3-1(4)2(5)6/h1-2H	InChIKey=XEQSOPGUJKNNRQ-UHFFFAOYSA-N	28.4	Pred	-113.19	Pred	N		2	2	0	0	1	0	3	0	0	0	0	0	0	0	0	-545.305	-544.924	-522.506	-498.188	-473.647	-448.997	-424.319	-399.656	-375.029	-350.463	-325.972	-301.558	-277.219	-252.954
C(Br)(C(F)(F)F)	8453	162.937	C2H2BrF3	2-bromo-1,1,1-trifluoroethane	8	6	InChI=1S/C2H2BrF3/c3-1-2(4,5)6/h1H2	InChIKey=TZNJHEHAYZJBHR-UHFFFAOYSA-N	26	Exp	-93.9	Exp	N		2	2	0	0	1	0	3	0	0	0	0	0	0	0	0	-639.23	-638.859	-616.66	-592.59	-568.314	-543.943	-519.548	-495.174	-470.842	-446.577	-422.379	-398.262	-374.216	-350.251
BrC(PC#C)=C	8454	162.954	C4H4BrP	(1-bromovinyl)(ethynyl)phosphane	10	6	InChI=1S/C4H4BrP/c1-3-6-4(2)5/h1,6H,2H2	InChIKey=GIGHWBQIWQLUJV-UHFFFAOYSA-N	140.88	Pred	-31.84	Pred	N		4	4	0	0	1	0	0	0	0	0	0	1	0	0	0	293.494	293.574	301.055	310.535	320.33	330.336	340.473	350.7	360.972	371.268	382.643	398.143	413.86	429.35
BrC=CPC#C	8455	162.954	C4H4BrP	(2-bromovinyl)(ethynyl)phosphane	10	6	InChI=1S/C4H4BrP/c1-2-6-4-3-5/h1,3-4,6H	InChIKey=MEUXUSBZGXLMNX-UHFFFAOYSA-N	155.39	Pred	-22.28	Pred	N		4	4	0	0	1	0	0	0	0	0	0	1	0	0	0	290.754	290.841	298.834	308.864	319.239	329.836	340.585	351.429	362.328	373.258	385.265	401.406	417.763	433.898
C=CPC#CBr	8456	162.954	C4H4BrP	(bromoethynyl)(vinyl)phosphane	10	6	InChI=1S/C4H4BrP/c1-2-6-4-3-5/h2,6H,1H2	InChIKey=YZWCRRRVIFECOJ-UHFFFAOYSA-N	155.18	Pred	8.89	Pred	N		4	4	0	0	1	0	0	0	0	0	0	1	0	0	0	308.552	308.628	316.231	325.866	335.836	346.044	356.405	366.869	377.395	387.95	399.594	415.367	431.362	447.135
BrC#CP1CC1	8457	162.954	C4H4BrP	1-(bromoethynyl)phosphirane	10	6	InChI=1S/C4H4BrP/c5-1-2-6-3-4-6/h3-4H2	InChIKey=VDPLEDCOQZBJDN-UHFFFAOYSA-N	165.64	Pred	24.98	Pred	N		4	4	0	0	1	0	0	0	0	0	0	1	0	0	0	362.211	362.32	371.524	382.84	394.534	406.478	418.584	430.8	443.078	455.386	468.792	486.325	504.08	521.62
C#CP1C(Br)C1	8458	162.954	C4H4BrP	2-bromo-1-ethynylphosphirane	10	6	InChI=1S/C4H4BrP/c1-2-6-3-4(6)5/h1,4H,3H2	InChIKey=SIKHYAKYXYZJBM-UHFFFAOYSA-N	151.24	Pred	-10.91	Pred	N		4	4	0	0	1	0	0	0	0	0	0	1	0	0	0	349.352	349.461	358.644	369.917	381.552	393.416	405.432	417.543	429.714	441.909	455.187	472.601	490.223	507.636
BrC1=CC=CP1	8459	162.954	C4H4BrP	2-bromo-1H-phosphole	10	6	InChI=1S/C4H4BrP/c5-4-2-1-3-6-4/h1-3,6H	InChIKey=MTGDQUPPOBJJFG-UHFFFAOYSA-N	156.91	Pred	-26.43	Pred	N		4	4	0	0	1	0	0	0	0	0	0	1	0	0	0	191.805	191.952	203.107	216.558	230.487	244.735	259.175	273.735	288.371	303.044	318.807	338.698	358.808	378.703
BrC1=CPC=C1	8460	162.954	C4H4BrP	3-bromo-1H-phosphole	10	6	InChI=1S/C4H4BrP/c5-4-1-2-6-3-4/h1-3,6H	InChIKey=YBVLDZUAXKHEFP-UHFFFAOYSA-N	156.91	Pred	-26.43	Pred	N		4	4	0	0	1	0	0	0	0	0	0	1	0	0	0	192.624	192.772	203.958	217.431	231.382	245.636	260.078	274.638	289.266	303.929	319.678	339.56	359.655	379.533
SC(Br)(F)(F)	8462	162.98	CHBrF2S	bromodifluoromethanethiol	6	5	InChI=1S/CHBrF2S/c2-1(3,4)5/h5H	InChIKey=LAUNUBWBGRTNHE-UHFFFAOYSA-N	93.85	Pred	-65.57	Pred	N		1	1	0	0	1	0	2	0	0	0	0	0	1	0	0	-392.748	-392.631	-383.372	-371.781	-359.806	-347.625	-335.319	-321.866	-303.491	-285.208	-267.018	-248.915	-230.886	-212.931
BrC(C1=CS1)=C	8464	163.032	C4H3BrS	2-(1-bromovinyl)thiirene	9	6	InChI=1S/C4H3BrS/c1-3(5)4-2-6-4/h2H,1H2	InChIKey=YTAAEJFDKBKIEL-UHFFFAOYSA-N	167.96	Pred	1.54	Pred	N		4	3	0	0	1	0	0	0	0	0	0	0	1	0	0	325.437	325.403	327.186	331.514	336.41	341.672	347.199	354	365.819	377.624	389.399	401.15	412.868	424.56
BrC=CC1=CS1	8465	163.032	C4H3BrS	2-(2-bromovinyl)thiirene	9	6	InChI=1S/C4H3BrS/c5-2-1-4-3-6-4/h1-3H	InChIKey=LKEXPBKEBWMIDE-UHFFFAOYSA-N	181.74	Pred	10.88	Pred	N		4	3	0	0	1	0	0	0	0	0	0	0	1	0	0	326.92	326.883	328.559	332.824	337.693	342.961	348.506	355.329	367.18	379.029	390.851	402.652	414.426	426.168
BrC#CC1CS1	8466	163.032	C4H3BrS	2-(bromoethynyl)thiirane	9	6	InChI=1S/C4H3BrS/c5-2-1-4-3-6-4/h4H,3H2	InChIKey=LPOMQCRBQMRAPM-UHFFFAOYSA-N	183.41	Pred	25.82	Pred	N		4	3	0	0	1	0	0	0	0	0	0	0	1	0	0	348.979	348.94	350.64	354.937	359.839	365.129	370.698	377.549	389.43	401.304	413.157	424.986	436.792	448.568
BrC1(C#C)CS1	8467	163.032	C4H3BrS	2-bromo-2-ethynylthiirane	9	6	InChI=1S/C4H3BrS/c1-2-4(5)3-6-4/h1H,3H2	InChIKey=KUDVGCXHQMRTQA-UHFFFAOYSA-N	164.44	Pred	8.7	Pred	N		4	3	0	0	1	0	0	0	0	0	0	0	1	0	0	338.163	338.13	340.126	344.657	349.739	355.176	360.867	367.815	379.785	391.735	403.655	415.551	427.408	439.24
BrC1C(C#C)S1	8468	163.032	C4H3BrS	2-bromo-3-ethynylthiirane	9	6	InChI=1S/C4H3BrS/c1-2-3-4(5)6-3/h1,3-4H	InChIKey=MDZLPDSHXANCNE-UHFFFAOYSA-N	169.52	Pred	22.46	Pred	N		4	3	0	0	1	0	0	0	0	0	0	0	1	0	0	341.614	341.58	343.556	348.114	353.249	358.762	364.535	371.582	383.649	395.701	407.732	419.734	431.709	443.651
BrC(S1)=C1C=C	8469	163.032	C4H3BrS	2-bromo-3-vinylthiirene	9	6	InChI=1S/C4H3BrS/c1-2-3-4(5)6-3/h2H,1H2	InChIKey=UTLRCPLFBXMREE-UHFFFAOYSA-N	171.93	Pred	15.94	Pred	N		4	3	0	0	1	0	0	0	0	0	0	0	1	0	0	334.379	334.341	335.995	340.207	345	350.185	355.641	362.382	374.149	385.911	397.656	409.372	421.062	432.731
BrC1CC2=C1S2	8470	163.032	C4H3BrS	2-bromo-5-thiabicyclo[2.1.0]pent-1(4)-ene	9	6	InChI=1S/C4H3BrS/c5-2-1-3-4(2)6-3/h2H,1H2	InChIKey=WLUQNIFKKOXZQD-UHFFFAOYSA-N	175.16	Pred	28.49	Pred	N		4	3	0	0	1	0	0	0	0	0	0	0	1	0	0	574.568	574.553	577.404	582.961	589.173	595.806	602.724	610.923	624.139	637.347	650.53	663.684	676.797	689.882
CSSC(Cl)(Cl)	8471	163.074	C2H4Cl2S2	1-(dichloromethyl)-2-methyldisulfane	10	6	InChI=1S/C2H4Cl2S2/c1-5-6-2(3)4/h2H,1H3	InChIKey=GNOFUEROCTWYCT-UHFFFAOYSA-N	193.65	Pred	-23.91	Pred	N		2	4	0	0	0	2	0	0	0	0	0	0	2	0	0	14.86	15.192	32.302	51.368	71.36	91.888	112.735	135.947	169.036	201.951	234.699	267.272	299.685	331.934
C(Cl)SSC(Cl)	8472	163.074	C2H4Cl2S2	1,2-bis(chloromethyl)disulfane	10	6	InChI=1S/C2H4Cl2S2/c3-1-5-6-2-4/h1-2H2	InChIKey=AVIJCTKPQJGONY-UHFFFAOYSA-N	226.58	Pred	-6.79	Pred	N		2	4	0	0	0	2	0	0	0	0	0	0	2	0	0	14.393	14.738	32.772	52.839	73.88	95.479	117.411	141.722	175.914	209.947	243.809	277.501	311.029	344.399
BrC1[Si]2(C1)CC2	8473	163.089	C4H7BrSi	1-bromo-3-silaspiro[2.2]pentane	13	6	InChI=1S/C4H7BrSi/c5-4-3-6(4)1-2-6/h4H,1-3H2	InChIKey=QNACTBICBOLAJQ-UHFFFAOYSA-N	98.15	Pred	0.57	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	0	0	1	99.157	99.555	123.652	150.324	177.636	205.316	233.185	261.142	289.108	317.043	344.908	372.694	400.379	427.977
PC(Cl)=C(Cl)Cl	8475	163.362	C2H2Cl3P	(1,2,2-trichlorovinyl)phosphane	8	6	InChI=1S/C2H2Cl3P/c3-1(4)2(5)6/h6H2	InChIKey=CFPIFYDEJREBPP-UHFFFAOYSA-N	138.06	Pred	-52.89	Pred	N		2	2	0	0	0	3	0	0	0	0	0	1	0	0	0	39.764	40.065	55.4	70.978	86.641	102.318	117.98	133.592	149.15	164.646	181.152	201.729	222.465	242.94
ClC1C(Cl)(Cl)P1	8476	163.362	C2H2Cl3P	2,2,3-trichlorophosphirane	8	6	InChI=1S/C2H2Cl3P/c3-1-2(4,5)6-1/h1,6H	InChIKey=QQNYARQADHMFAR-UHFFFAOYSA-N	125.53	Pred	-27.67	Pred	N		2	2	0	0	0	3	0	0	0	0	0	1	0	0	0	141.304	141.649	159.159	176.964	194.866	212.794	230.7	248.559	266.359	284.1	302.852	325.676	348.662	371.382
OC(Br)(Cl)(F)	8477	163.37	CHBrClFO	bromochlorofluoromethanol	6	5	InChI=1S/CHBrClFO/c2-1(3,4)5/h5H	InChIKey=CHVVINWKTCBABO-UHFFFAOYSA-N	117.16	Pred	-31.92	Pred	N		1	1	0	0	1	1	1	0	0	0	1	0	0	0	0	-401.134	-400.861	-384.074	-365.823	-347.632	-329.52	-311.5	-293.573	-275.735	-257.986	-240.323	-222.739	-205.231	-187.793
C(Cl)#C(C#CBr)	8478	163.398	C4BrCl	1-bromo-4-chlorobuta-1,3-diyne	6	6	InChI=1S/C4BrCl/c5-3-1-2-4-6	InChIKey=AHWHKMGMNZVRFP-UHFFFAOYSA-N	168.66	Pred	29.51	Pred	N		4	0	0	0	1	1	0	0	0	0	0	0	0	0	0	438.627	438.408	430.44	423.53	416.389	409.139	401.847	394.541	387.252	379.984	372.739	365.523	358.344	351.196
ClC1C(Cl)(Cl)S1	8479	163.44	C2HCl3S	2,2,3-trichlorothiirane	7	6	InChI=1S/C2HCl3S/c3-1-2(4,5)6-1/h1H	InChIKey=FYIZWQOBMSVYSP-UHFFFAOYSA-N	151.98	Pred	9.52	Pred	N		2	1	0	0	0	3	0	0	0	0	0	0	1	0	0	82.322	82.508	91.994	102.217	112.737	123.415	134.176	146.074	162.873	179.575	196.18	212.698	229.142	245.51
BrC(Cl)Cl	8480	163.823	CHBrCl2	bromodichloromethane	5	4	InChI=1S/CHBrCl2/c2-1(3)4/h1H	InChIKey=FMWLUWPQPKEARP-UHFFFAOYSA-N	90	Exp	-57	Exp	Y	(Gribble 2003)	1	1	0	0	1	2	0	0	0	0	0	0	0	0	0	-33.249	-33.143	-24.479	-14.239	-3.961	6.31	16.561	26.776	36.961	47.101	57.204	67.269	77.297	87.289
O=PC(Br)C#C	8490	164.926	C3H2BrOP	(1-bromoprop-2-yn-1-yl)(oxo)phosphane	8	6	InChI=1S/C3H2BrOP/c1-2-3(4)6-5/h1,3H	InChIKey=LTUGKBSCEPYLCQ-UHFFFAOYSA-N	175.42	Pred	-1.34	Pred	N		3	2	0	0	1	0	0	0	0	0	1	1	0	0	0	-18.749	-18.742	-15.072	-9.927	-4.963	-0.262	4.146	8.239	12.02	15.47	19.684	27.727	35.698	43.174
O=PCC#CBr	8491	164.926	C3H2BrOP	(3-bromoprop-2-yn-1-yl)(oxo)phosphane	8	6	InChI=1S/C3H2BrOP/c4-2-1-3-6-5/h3H2	InChIKey=BIEDEJLEQKZEHO-UHFFFAOYSA-N	195.49	Pred	25.32	Pred	N		3	2	0	0	1	0	0	0	0	0	1	1	0	0	0	-1.192	-1.174	3.231	9.135	14.885	20.4	25.646	30.585	35.213	39.533	44.613	53.528	62.372	70.726
BrC(P)CC#C	8492	164.97	C4H6BrP	(1-bromobut-3-yn-1-yl)phosphane	12	6	InChI=1S/C4H6BrP/c1-2-3-4(5)6/h1,4H,3,6H2	InChIKey=JCFIHDCINXTCEX-UHFFFAOYSA-N	154.26	Pred	-19.38	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	249.683	250.016	270.599	293.672	317.337	341.365	365.595	389.928	414.302	438.66	464.051	493.526	523.146	552.487
BrCC(P)C#C	8493	164.97	C4H6BrP	(1-bromobut-3-yn-2-yl)phosphane	12	6	InChI=1S/C4H6BrP/c1-2-4(6)3-5/h1,4H,3,6H2	InChIKey=QTSBYUOWOQTCRA-UHFFFAOYSA-N	154.26	Pred	-19.38	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	243.832	244.163	264.809	287.951	311.692	335.791	360.096	384.499	408.944	433.372	458.836	488.372	518.062	547.473
BrC1(P)CC=C1	8494	164.97	C4H6BrP	(1-bromocyclobut-2-en-1-yl)phosphane	12	6	InChI=1S/C4H6BrP/c5-4(6)2-1-3-4/h1-2H,3,6H2	InChIKey=LMEGXAKBAFAYQM-UHFFFAOYSA-N	156.82	Pred	-15.08	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	228.741	229.106	251.407	276.296	301.823	327.724	353.83	380.032	406.269	432.485	459.729	491.046	522.508	553.689
BrC(PC#C)C	8495	164.97	C4H6BrP	(1-bromoethyl)(ethynyl)phosphane	12	6	InChI=1S/C4H6BrP/c1-3-6-4(2)5/h1,4,6H,2H3	InChIKey=XFUDHICQSKIMGI-UHFFFAOYSA-N	135.12	Pred	-33.16	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	230.159	230.487	250.711	273.353	296.553	320.086	343.811	367.63	391.486	415.328	440.21	469.165	498.278	527.105
CPC(C#C)Br	8496	164.97	C4H6BrP	(1-bromoprop-2-yn-1-yl)(methyl)phosphane	12	6	InChI=1S/C4H6BrP/c1-3-4(5)6-2/h1,4,6H,2H3	InChIKey=JAJUHYHGSZKQJU-UHFFFAOYSA-N	135.12	Pred	-33.16	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	240.146	240.454	259.875	281.713	304.092	326.801	349.689	372.673	395.681	418.673	442.7	470.797	499.055	527.027
C=CPC(Br)=C	8497	164.97	C4H6BrP	(1-bromovinyl)(vinyl)phosphane	12	6	InChI=1S/C4H6BrP/c1-3-6-4(2)5/h3,6H,1-2H2	InChIKey=QSIYMKIHGOGXCC-UHFFFAOYSA-N	131.24	Pred	-59.01	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	175.314	175.637	195.632	218.084	241.107	264.488	288.073	311.759	335.488	359.205	383.96	412.794	441.782	470.492
BrC(C#C)CP	8498	164.97	C4H6BrP	(2-bromobut-3-yn-1-yl)phosphane	12	6	InChI=1S/C4H6BrP/c1-2-4(5)3-6/h1,4H,3,6H2	InChIKey=UQCOUCNOZBUFFD-UHFFFAOYSA-N	154.26	Pred	-19.38	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	246.646	246.963	266.907	289.358	312.411	335.83	359.455	383.188	406.957	430.717	455.514	484.383	513.407	542.157
BrC(C#C)(P)C	8499	164.97	C4H6BrP	(2-bromobut-3-yn-2-yl)phosphane	12	6	InChI=1S/C4H6BrP/c1-3-4(2,5)6/h1H,6H2,2H3	InChIKey=DSAAHLONUGXGFI-UHFFFAOYSA-N	145.52	Pred	-13.23	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	247.353	247.682	268.17	291.025	314.395	338.072	361.922	385.847	409.799	433.725	458.676	487.702	516.872	545.763
BrCCPC#C	8500	164.97	C4H6BrP	(2-bromoethyl)(ethynyl)phosphane	12	6	InChI=1S/C4H6BrP/c1-2-6-4-3-5/h1,6H,3-4H2	InChIKey=YHTJAWSYGWIRCL-UHFFFAOYSA-N	148.62	Pred	-21.72	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	224.106	224.437	244.869	267.812	291.352	315.264	339.383	363.618	387.894	412.168	437.475	466.864	496.416	525.693
C=CPC=CBr	8501	164.97	C4H6BrP	(2-bromovinyl)(vinyl)phosphane	12	6	InChI=1S/C4H6BrP/c1-2-6-4-3-5/h2-4,6H,1H2	InChIKey=CWJPJAVHQVEREN-UHFFFAOYSA-N	146.01	Pred	-49.38	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	170.957	171.275	191.178	213.572	236.578	259.953	283.551	307.263	331.019	354.776	379.572	408.443	437.481	466.239
CPCC#CBr	8502	164.97	C4H6BrP	(3-bromoprop-2-yn-1-yl)(methyl)phosphane	12	6	InChI=1S/C4H6BrP/c1-6-4-2-3-5/h6H,4H2,1H3	InChIKey=LNJXJEHKBFDTCR-UHFFFAOYSA-N	156.82	Pred	10.24	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	245.662	245.964	265.057	286.597	308.708	331.166	353.836	376.602	399.412	422.213	446.047	473.961	502.038	529.831
CCPC#CBr	8503	164.97	C4H6BrP	(bromoethynyl)(ethyl)phosphane	12	6	InChI=1S/C4H6BrP/c1-2-6-4-3-5/h6H,2H2,1H3	InChIKey=BLWCMAHGRDEVMR-UHFFFAOYSA-N	156.82	Pred	10.24	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	237.8	238.094	256.795	277.947	299.69	321.789	344.103	366.528	389.004	411.469	434.984	462.576	490.332	517.812
CP(C)C#CBr	8504	164.97	C4H6BrP	(bromoethynyl)dimethylphosphane	12	6	InChI=1S/C4H6BrP/c1-6(2)4-3-5/h1-2H3	InChIKey=KTVBDTUFHUZJSL-UHFFFAOYSA-N	157.69	Pred	9.81	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	224.286	224.564	242.363	262.481	283.099	304.025	325.129	346.325	367.551	388.762	411.007	437.331	463.814	490.014
CP(CBr)C#C	8505	164.97	C4H6BrP	(bromomethyl)(ethynyl)(methyl)phosphane	12	6	InChI=1S/C4H6BrP/c1-3-6(2)4-5/h1H,4H2,2H3	InChIKey=SXLREFJLRAPABN-UHFFFAOYSA-N	149.51	Pred	-22.14	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	226.443	226.747	245.756	267.132	289.023	311.228	333.61	356.084	378.583	401.072	424.589	452.184	479.94	507.414
BrCPCC#C	8506	164.97	C4H6BrP	(bromomethyl)(prop-2-yn-1-yl)phosphane	12	6	InChI=1S/C4H6BrP/c1-2-3-6-4-5/h1,6H,3-4H2	InChIKey=KTHBMENJOZYXLR-UHFFFAOYSA-N	148.62	Pred	-21.72	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	247.92	248.237	267.967	290.191	313.003	336.169	359.54	383.012	406.531	430.031	454.572	483.193	511.963	540.458
BrC(P1CC1)=C	8507	164.97	C4H6BrP	1-(1-bromovinyl)phosphirane	12	6	InChI=1S/C4H6BrP/c1-4(5)6-2-3-6/h1-3H2	InChIKey=WGWBMHUICXFQSL-UHFFFAOYSA-N	142.16	Pred	-42.78	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	223.338	223.695	245.558	269.928	294.89	320.204	345.725	371.342	397.002	422.649	449.332	480.088	511.008	541.642
BrC=CP1CC1	8508	164.97	C4H6BrP	1-(2-bromovinyl)phosphirane	12	6	InChI=1S/C4H6BrP/c5-1-2-6-3-4-6/h1-2H,3-4H2	InChIKey=GZQUBLTWHPJYLM-UHFFFAOYSA-N	156.64	Pred	-33.23	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	229.827	230.181	252.118	276.625	301.771	327.302	353.057	378.933	404.852	430.775	457.736	488.78	519.986	550.917
BrCP1C=CC1	8509	164.97	C4H6BrP	1-(bromomethyl)-1,2-dihydrophosphete	12	6	InChI=1S/C4H6BrP/c5-4-6-2-1-3-6/h1-2H,3-4H2	InChIKey=XTDHEZQKWDTYMH-UHFFFAOYSA-N	154.79	Pred	-32.62	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	223.483	223.846	246.058	270.915	296.446	322.379	348.545	374.835	401.176	427.516	454.901	486.368	517.995	549.344
CP1C=CC1Br	8510	164.97	C4H6BrP	2-bromo-1-methyl-1,2-dihydrophosphete	12	6	InChI=1S/C4H6BrP/c1-6-3-2-4(6)5/h2-4H,1H3	InChIKey=NTURYDMBEPSLLX-UHFFFAOYSA-N	148.41	Pred	-36.6	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	212.817	213.177	235.14	259.673	284.833	310.368	336.119	361.98	387.889	413.783	440.721	471.731	502.904	533.798
BrC1CP1C=C	8511	164.97	C4H6BrP	2-bromo-1-vinylphosphirane	12	6	InChI=1S/C4H6BrP/c1-2-6-3-4(6)5/h2,4H,1,3H2	InChIKey=WMTMGVLJCOSKRL-UHFFFAOYSA-N	141.78	Pred	-38.03	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	238.718	239.067	260.433	284.335	308.853	333.749	358.856	384.073	409.342	434.601	460.904	491.287	521.829	552.098
BrC1CC=CP1	8512	164.97	C4H6BrP	2-bromo-2,3-dihydro-1H-phosphole	12	6	InChI=1S/C4H6BrP/c5-4-2-1-3-6-4/h1,3-4,6H,2H2	InChIKey=ISCSIJZROISGOE-UHFFFAOYSA-N	149.55	Pred	-37.34	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	138.25	138.633	162.075	188.26	215.187	242.56	270.19	297.958	325.785	353.62	382.505	415.469	448.591	481.443
CP1C=C(Br)C1	8513	164.97	C4H6BrP	3-bromo-1-methyl-1,2-dihydrophosphete	12	6	InChI=1S/C4H6BrP/c1-6-2-4(5)3-6/h2H,3H2,1H3	InChIKey=VCRMISCKMIJAAQ-UHFFFAOYSA-N	152.91	Pred	-26.9	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	201.317	201.674	223.623	248.114	273.223	298.703	324.391	350.187	376.021	401.849	428.719	459.657	490.755	521.575
BrC1C=CPC1	8514	164.97	C4H6BrP	3-bromo-2,3-dihydro-1H-phosphole	12	6	InChI=1S/C4H6BrP/c5-4-1-2-6-3-4/h1-2,4,6H,3H2	InChIKey=DGZRCTPOYZRGMS-UHFFFAOYSA-N	149.55	Pred	-37.34	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	129.953	130.339	153.629	179.668	206.446	233.663	261.14	288.748	316.414	344.085	372.802	405.6	438.559	471.239
CP1C(Br)=CC1	8515	164.97	C4H6BrP	4-bromo-1-methyl-1,2-dihydrophosphete	12	6	InChI=1S/C4H6BrP/c1-6-3-2-4(6)5/h2H,3H2,1H3	InChIKey=XWBRXGBYHQDXDS-UHFFFAOYSA-N	152.91	Pred	-26.9	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	199.594	199.954	222.068	246.739	272.036	297.714	323.605	349.611	375.659	401.703	428.778	459.944	491.255	522.302
BrC1=CPCC1	8516	164.97	C4H6BrP	4-bromo-2,3-dihydro-1H-phosphole	12	6	InChI=1S/C4H6BrP/c5-4-1-2-6-3-4/h3,6H,1-2H2	InChIKey=SOXUNVFBOPDYLR-UHFFFAOYSA-N	154.04	Pred	-27.65	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	128.195	128.575	151.739	177.636	204.266	231.344	258.678	286.147	313.679	341.211	369.795	402.458	435.283	467.839
BrC1=CCCP1	8517	164.97	C4H6BrP	5-bromo-2,3-dihydro-1H-phosphole	12	6	InChI=1S/C4H6BrP/c5-4-2-1-3-6-4/h2,6H,1,3H2	InChIKey=XLEDSBBKSQYNKY-UHFFFAOYSA-N	154.04	Pred	-27.65	Pred	N		4	6	0	0	1	0	0	0	0	0	0	1	0	0	0	129.338	129.716	152.75	178.527	205.045	232.01	259.236	286.604	314.034	341.473	369.955	402.527	435.261	467.72
CSC(Br)(C#C)	8518	165.048	C4H5BrS	(1-bromoprop-2-yn-1-yl)(methyl)sulfane	11	6	InChI=1S/C4H5BrS/c1-3-4(5)6-2/h1,4H,2H3	InChIKey=IZVBGBIDZCCKLE-UHFFFAOYSA-N	161.51	Pred	-15.75	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	247.931	248.096	260.071	274.849	290.326	306.232	322.411	339.837	362.248	384.598	406.866	429.051	451.146	473.146
C=CSC(Br)=C	8519	165.048	C4H5BrS	(1-bromovinyl)(vinyl)sulfane	11	6	InChI=1S/C4H5BrS/c1-3-6-4(2)5/h3H,1-2H2	InChIKey=NILBSOQTQVIYNM-UHFFFAOYSA-N	157.81	Pred	-41.56	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	172.454	172.618	184.447	199.116	214.51	230.353	246.484	263.88	286.267	308.598	330.851	353.022	375.101	397.089
C=CSC=C(Br)	8520	165.048	C4H5BrS	(2-bromovinyl)(vinyl)sulfane	11	6	InChI=1S/C4H5BrS/c1-2-6-4-3-5/h2-4H,1H2	InChIKey=KZOBWMDQCCDFLA-UHFFFAOYSA-N	171.87	Pred	-32.13	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	176.873	177.066	190.496	206.827	223.938	241.528	259.423	278.602	302.779	326.907	350.962	374.942	398.83	422.631
C(Br)C#CSC	8521	165.048	C4H5BrS	(3-bromoprop-1-yn-1-yl)(methyl)sulfane	11	6	InChI=1S/C4H5BrS/c1-6-4-2-3-5/h3H2,1H3	InChIKey=HYPDITDDAOAKCA-UHFFFAOYSA-N	182.15	Pred	27.34	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	215.071	215.235	227.223	242.072	257.67	273.732	290.09	307.723	330.348	352.928	375.428	397.853	420.19	442.439
CSC(C#CBr)	8522	165.048	C4H5BrS	(3-bromoprop-2-yn-1-yl)(methyl)sulfane	11	6	InChI=1S/C4H5BrS/c1-6-4-2-3-5/h4H2,1H3	InChIKey=GUFWTISXEOLUNM-UHFFFAOYSA-N	182.15	Pred	27.34	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	260.181	260.337	271.797	286.085	301.099	316.567	332.323	349.344	371.358	393.322	415.207	437.014	458.728	480.358
CC#CSC(Br)	8523	165.048	C4H5BrS	(bromomethyl)(prop-1-yn-1-yl)sulfane	11	6	InChI=1S/C4H5BrS/c1-2-3-6-4-5/h4H2,1H3	InChIKey=FHVUQSHRYKFVEN-UHFFFAOYSA-N	182.15	Pred	27.34	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	215.038	215.183	226.308	240.274	254.976	270.142	285.601	302.326	324.051	345.725	367.322	388.839	410.273	431.608
C(Br)SC(C#C)	8524	165.048	C4H5BrS	(bromomethyl)(prop-2-yn-1-yl)sulfane	11	6	InChI=1S/C4H5BrS/c1-2-3-6-4-5/h1H,3-4H2	InChIKey=NSVURSVPOXBKFU-UHFFFAOYSA-N	174.36	Pred	-4.5	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	251.778	251.946	264.133	279.202	295.018	311.29	327.846	345.674	368.49	391.252	413.938	436.539	459.055	481.481
BrC12C(S2)CC1	8525	165.048	C4H5BrS	1-bromo-5-thiabicyclo[2.1.0]pentane	11	6	InChI=1S/C4H5BrS/c5-4-2-1-3(4)6-4/h3H,1-2H2	InChIKey=LDHMZWZUTUUBIJ-UHFFFAOYSA-N	158.56	Pred	20.57	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	233.064	233.306	249.416	268.687	288.862	309.583	330.643	352.999	380.359	407.68	434.926	462.095	489.173	516.167
SC(Br)(CC#C)	8526	165.048	C4H5BrS	1-bromobut-3-yne-1-thiol	11	6	InChI=1S/C4H5BrS/c1-2-3-4(5)6/h1,4,6H,3H2	InChIKey=RWECGWUYECKIJV-UHFFFAOYSA-N	174.3	Pred	-10.99	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	243.073	243.254	256.191	271.991	288.529	305.523	322.796	341.332	364.86	388.33	411.724	435.031	458.25	481.373
SC(CBr)(C#C)	8527	165.048	C4H5BrS	1-bromobut-3-yne-2-thiol	11	6	InChI=1S/C4H5BrS/c1-2-4(6)3-5/h1,4,6H,3H2	InChIKey=QTUHETIHXSQINC-UHFFFAOYSA-N	174.3	Pred	-10.99	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	235.779	235.964	249.074	265.047	281.751	298.909	316.346	335.052	358.739	382.376	405.927	429.395	452.78	476.062
SC(Br)(C1)(C=C1)	8528	165.048	C4H5BrS	1-bromocyclobut-2-ene-1-thiol	11	6	InChI=1S/C4H5BrS/c5-4(6)2-1-3-4/h1-2,6H,3H2	InChIKey=NTBWCBMRARLICB-UHFFFAOYSA-N	176.76	Pred	-6.72	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	216.573	216.798	231.803	249.78	268.542	287.775	307.3	328.09	353.861	379.572	405.196	430.738	456.178	481.526
BrC(C)C1=CS1	8529	165.048	C4H5BrS	2-(1-bromoethyl)thiirene	11	6	InChI=1S/C4H5BrS/c1-3(5)4-2-6-4/h2-3H,1H3	InChIKey=XZUOVDZMCRSCGP-UHFFFAOYSA-N	162.49	Pred	0.3	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	248.343	248.526	261.504	277.429	294.149	311.357	328.879	347.682	371.485	395.239	418.921	442.524	466.042	489.466
BrC(C1CS1)=C	8530	165.048	C4H5BrS	2-(1-bromovinyl)thiirane	11	6	InChI=1S/C4H5BrS/c1-3(5)4-2-6-4/h4H,1-2H2	InChIKey=ZLWRASMTMMKDBA-UHFFFAOYSA-N	160.76	Pred	-9.32	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	196.414	196.616	210.583	227.557	245.355	263.66	282.286	302.191	327.105	351.967	376.759	401.47	426.091	450.628
BrCCC1=CS1	8531	165.048	C4H5BrS	2-(2-bromoethyl)thiirene	11	6	InChI=1S/C4H5BrS/c5-2-1-4-3-6-4/h3H,1-2H2	InChIKey=KHEUFNWBZAJWDN-UHFFFAOYSA-N	175.31	Pred	11.55	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	253.716	253.905	267.299	283.715	300.972	318.752	336.859	356.267	380.677	405.051	429.359	453.582	477.726	501.789
BrC=CC1CS1	8532	165.048	C4H5BrS	2-(2-bromovinyl)thiirane	11	6	InChI=1S/C4H5BrS/c5-2-1-4-3-6-4/h1-2,4H,3H2	InChIKey=AIAPEBDYXGGECV-UHFFFAOYSA-N	174.74	Pred	0.08	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	199.067	199.264	213.113	230.013	247.776	266.068	284.701	304.629	329.562	354.461	379.29	404.045	428.716	453.298
CC(S1)=C1CBr	8533	165.048	C4H5BrS	2-(bromomethyl)-3-methylthiirene	11	6	InChI=1S/C4H5BrS/c1-3-4(2-5)6-3/h2H2,1H3	InChIKey=GKOUXCIWYAIGLW-UHFFFAOYSA-N	173.5	Pred	17.28	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	224.585	224.756	237.147	252.494	268.655	285.321	302.308	320.588	343.87	367.112	390.286	413.38	436.391	459.316
BrC1C2(CC2)S1	8534	165.048	C4H5BrS	2-bromo-1-thiaspiro[2.2]pentane	11	6	InChI=1S/C4H5BrS/c5-3-4(6-3)1-2-4/h3H,1-2H2	InChIKey=DUPMTOLAFYJIIR-UHFFFAOYSA-N	158.56	Pred	20.57	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	237.933	238.155	253.258	271.449	290.497	310.071	329.977	351.165	377.363	403.512	429.591	455.586	481.494	507.318
BrC1(C=C)CS1	8535	165.048	C4H5BrS	2-bromo-2-vinylthiirane	11	6	InChI=1S/C4H5BrS/c1-2-4(5)3-6-4/h2H,1,3H2	InChIKey=FFNNDWPPYPWMSZ-UHFFFAOYSA-N	155.22	Pred	7.99	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	204.296	204.507	218.877	236.221	254.38	273.035	292.008	312.265	337.52	362.726	387.863	412.918	437.88	462.763
BrC(S1)=C1CC	8536	165.048	C4H5BrS	2-bromo-3-ethylthiirene	11	6	InChI=1S/C4H5BrS/c1-2-3-4(5)6-3/h2H2,1H3	InChIKey=BYYFZWWJALAGMZ-UHFFFAOYSA-N	173.5	Pred	17.28	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	254.119	254.3	266.973	282.613	299.075	316.055	333.366	351.974	375.587	399.169	422.679	446.119	469.481	492.749
BrC1C(C=C)S1	8537	165.048	C4H5BrS	2-bromo-3-vinylthiirane	11	6	InChI=1S/C4H5BrS/c1-2-3-4(5)6-3/h2-4H,1H2	InChIKey=CENGJAGNUGTWHW-UHFFFAOYSA-N	160.39	Pred	-4.57	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	211.636	211.846	226.229	243.638	261.888	280.658	299.754	320.142	345.535	370.89	396.176	421.387	446.506	471.539
BrC1CC2C1S2	8538	165.048	C4H5BrS	2-bromo-5-thiabicyclo[2.1.0]pentane	11	6	InChI=1S/C4H5BrS/c5-2-1-3-4(2)6-3/h2-4H,1H2	InChIKey=YLGBNHAQKZLXGY-UHFFFAOYSA-N	163.7	Pred	8	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	232.772	233.019	249.229	268.629	288.941	309.806	331.014	353.513	381.023	408.485	435.879	463.191	490.412	517.551
SC(C(Br)C#C)	8539	165.048	C4H5BrS	2-bromobut-3-yne-1-thiol	11	6	InChI=1S/C4H5BrS/c1-2-4(5)3-6/h1,4,6H,3H2	InChIKey=WNERAEWFVWCIHG-UHFFFAOYSA-N	174.3	Pred	-10.99	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	242.922	243.105	256.104	271.985	288.606	305.682	323.05	341.681	365.302	388.868	412.359	435.76	459.077	482.299
SC(Br)(C)(C#C)	8540	165.048	C4H5BrS	2-bromobut-3-yne-2-thiol	11	6	InChI=1S/C4H5BrS/c1-3-4(2,5)6/h1,6H,2H3	InChIKey=UBJNUXNSTFPTQI-UHFFFAOYSA-N	165.88	Pred	-4.74	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	227.658	227.848	240.93	256.749	273.234	290.127	307.275	325.673	349.037	372.34	395.561	418.692	441.725	464.668
SC(C1)(C(Br)=C1)	8541	165.048	C4H5BrS	2-bromocyclobut-2-ene-1-thiol	11	6	InChI=1S/C4H5BrS/c5-3-1-2-4(3)6/h1,4,6H,2H2	InChIKey=RDPJWOSJZXPJBP-UHFFFAOYSA-N	185.92	Pred	-9.73	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	218.111	218.329	232.959	250.59	269.027	287.951	307.178	327.671	353.158	378.589	403.939	429.194	454.36	479.429
SC(C1)(C=C1Br)	8542	165.048	C4H5BrS	3-bromocyclobut-2-ene-1-thiol	11	6	InChI=1S/C4H5BrS/c5-3-1-4(6)2-3/h1,4,6H,2H2	InChIKey=XYDADMMARIUTTA-UHFFFAOYSA-N	185.92	Pred	-9.73	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	217.953	218.165	232.679	250.19	268.513	287.327	306.44	326.828	352.204	377.517	402.756	427.908	452.964	477.925
BrC1C2(C1)CS2	8543	165.048	C4H5BrS	4-bromo-1-thiaspiro[2.2]pentane	11	6	InChI=1S/C4H5BrS/c5-3-1-4(3)2-6-4/h3H,1-2H2	InChIKey=IZZBERYUYBEDPS-UHFFFAOYSA-N	158.56	Pred	20.57	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	242.229	242.455	257.759	276.139	295.374	315.126	335.2	356.567	382.929	409.237	435.485	461.64	487.712	513.688
SC(CC#CBr)	8544	165.048	C4H5BrS	4-bromobut-3-yne-1-thiol	11	6	InChI=1S/C4H5BrS/c5-3-1-2-4-6/h6H,2,4H2	InChIKey=LSCHIESKUZTHTK-UHFFFAOYSA-N	194.41	Pred	21.25	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	257.643	257.824	270.76	286.579	303.167	320.232	337.599	356.244	379.891	403.492	427.021	450.461	473.822	497.096
SC(C)(C#CBr)	8545	165.048	C4H5BrS	4-bromobut-3-yne-2-thiol	11	6	InChI=1S/C4H5BrS/c1-4(6)2-3-5/h4,6H,1H3	InChIKey=DZZKFNVVRKPYNG-UHFFFAOYSA-N	182.09	Pred	20.85	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	246.083	246.254	258.644	273.851	289.778	306.156	322.825	340.76	363.687	386.562	409.363	432.08	454.707	477.24
SC(C1Br)(C=C1)	8546	165.048	C4H5BrS	4-bromocyclobut-2-ene-1-thiol	11	6	InChI=1S/C4H5BrS/c5-3-1-2-4(3)6/h1-4,6H	InChIKey=RFXOKNVDIGLIFP-UHFFFAOYSA-N	181.71	Pred	-19.34	Pred	N		4	5	0	0	1	0	0	0	0	0	0	0	1	0	0	218.06	218.273	232.968	250.672	269.186	288.182	307.479	328.045	353.6	379.093	404.505	429.832	455.063	480.196
C[Si]1(CC1)CBr	8547	165.105	C4H9BrSi	1-(bromomethyl)-1-methylsilirane	15	6	InChI=1S/C4H9BrSi/c1-6(4-5)2-3-6/h2-4H2,1H3	InChIKey=JCYGFCQCYHMROV-UHFFFAOYSA-N	96.25	Pred	-10.72	Pred	N		4	9	0	0	1	0	0	0	0	0	0	0	0	0	1	-9.097	-8.474	26.656	64.583	103.263	142.356	181.65	221.004	260.332	299.571	338.686	377.661	416.476	455.132
C[Si]1(CC1Br)C	8548	165.105	C4H9BrSi	2-bromo-1,1-dimethylsilirane	15	6	InChI=1S/C4H9BrSi/c1-6(2)3-4(6)5/h4H,3H2,1-2H3	InChIKey=JBGBJMSZEZWDNU-UHFFFAOYSA-N	89.21	Pred	-14.89	Pred	N		4	9	0	0	1	0	0	0	0	0	0	0	0	0	1	-5.997	-5.387	29.221	66.56	104.608	143.047	181.667	220.34	258.979	297.524	335.943	374.211	412.319	450.273
O=PC(Cl)(Cl)Cl	8550	165.334	CCl3OP	oxo(trichloromethyl)phosphane	6	6	InChI=1S/CCl3OP/c2-1(3,4)6-5	InChIKey=RDQCXMUEJJIHQT-UHFFFAOYSA-N	149.04	Pred	-20.11	Pred	N		1	0	0	0	0	3	0	0	0	0	1	1	0	0	0	-234.991	-234.76	-223.127	-211.93	-201.24	-191.06	-181.369	-172.145	-163.364	-154.992	-145.938	-133.116	-120.422	-108.262
C(Br)(Cl)(F)(F)	8552	165.362	CBrClF2	bromochlorodifluoromethane	5	5	InChI=1S/CBrClF2/c2-1(3,4)5	InChIKey=MEXUFEQDCXZEON-UHFFFAOYSA-N	-3.7	Exp	-159.5	Exp	N		1	0	0	0	1	1	2	0	0	0	0	0	0	0	0	-415.45	-415.295	-404.34	-391.972	-379.674	-367.437	-355.27	-343.161	-331.101	-319.093	-307.131	-295.21	-283.325	-271.472
ClC(CCl)(P)Cl	8553	165.378	C2H4Cl3P	(1,1,2-trichloroethyl)phosphane	10	6	InChI=1S/C2H4Cl3P/c3-1-2(4,5)6/h1,6H2	InChIKey=FNVBZKTVGVHCLM-UHFFFAOYSA-N	151.32	Pred	-31.31	Pred	N		2	4	0	0	0	3	0	0	0	0	0	1	0	0	0	8.669	9.21	36.929	65.261	93.877	122.611	151.349	180.049	208.659	237.165	266.631	300.107	333.689	366.944
ClC(P)C(Cl)Cl	8554	165.378	C2H4Cl3P	(1,2,2-trichloroethyl)phosphane	10	6	InChI=1S/C2H4Cl3P/c3-1(4)2(5)6/h1-2H,6H2	InChIKey=KEBHUJWXEQPBTP-UHFFFAOYSA-N	158.66	Pred	-45.37	Pred	N		2	4	0	0	0	3	0	0	0	0	0	1	0	0	0	-12.509	-11.952	16.696	46.018	75.66	105.446	135.267	165.047	194.75	224.353	254.923	289.509	324.197	358.562
ClC(Cl)(Cl)CP	8555	165.378	C2H4Cl3P	(2,2,2-trichloroethyl)phosphane	10	6	InChI=1S/C2H4Cl3P/c3-2(4,5)1-6/h1,6H2	InChIKey=OSSMJQGXYASWSA-UHFFFAOYSA-N	126.79	Pred	-38.47	Pred	N		2	4	0	0	0	3	0	0	0	0	0	1	0	0	0	-28.345	-27.791	0.646	29.724	59.105	88.61	118.143	147.633	177.044	206.354	236.619	270.906	305.29	339.354
ClCPC(Cl)Cl	8556	165.378	C2H4Cl3P	(chloromethyl)(dichloromethyl)phosphane	10	6	InChI=1S/C2H4Cl3P/c3-1-6-2(4)5/h2,6H,1H2	InChIKey=RQXNHGMXQFUOHZ-UHFFFAOYSA-N	164.91	Pred	-44.24	Pred	N		2	4	0	0	0	3	0	0	0	0	0	1	0	0	0	36.601	37.142	64.791	93.107	121.727	150.482	179.266	208.009	236.676	265.25	294.781	328.337	361.995	395.333
CPC(Cl)(Cl)Cl	8557	165.378	C2H4Cl3P	methyl(trichloromethyl)phosphane	10	6	InChI=1S/C2H4Cl3P/c1-6-2(3,4)5/h6H,1H3	InChIKey=BWSRZTAXFGZVDP-UHFFFAOYSA-N	106.7	Pred	-52.52	Pred	N		2	4	0	0	0	3	0	0	0	0	0	1	0	0	0	31.106	31.657	59.948	88.758	117.794	146.908	176.016	205.065	234.019	262.869	292.667	326.481	360.407	393.999
BrC(Cl)=CC#C	8558	165.414	C4H2BrCl	1-bromo-1-chlorobut-1-en-3-yne	8	6	InChI=1S/C4H2BrCl/c1-2-3-4(5)6/h1,3H	InChIKey=FPMPJWXITGROGI-UHFFFAOYSA-N	145.53	Pred	-24.68	Pred	N		4	2	0	0	1	1	0	0	0	0	0	0	0	0	0	276.174	276.174	279.459	284.311	289.224	294.201	299.225	304.283	309.371	314.474	319.583	324.699	329.813	334.936
BrC=C(C#C)Cl	8559	165.414	C4H2BrCl	1-bromo-2-chlorobut-1-en-3-yne	8	6	InChI=1S/C4H2BrCl/c1-2-4(6)3-5/h1,3H	InChIKey=QLPCBMDQGDETFW-UHFFFAOYSA-N	145.53	Pred	-24.68	Pred	N		4	2	0	0	1	1	0	0	0	0	0	0	0	0	0	265.397	265.395	268.525	273.219	277.976	282.792	287.655	292.551	297.475	302.413	307.355	312.303	317.253	322.203
BrC=CC#CCl	8560	165.414	C4H2BrCl	1-bromo-4-chlorobut-1-en-3-yne	8	6	InChI=1S/C4H2BrCl/c5-3-1-2-4-6/h1,3H	InChIKey=PQYJBKMBBNEMFJ-UHFFFAOYSA-N	159.72	Pred	16.01	Pred	N		4	2	0	0	1	1	0	0	0	0	0	0	0	0	0	292.29	292.281	295.254	299.826	304.499	309.257	314.092	318.978	323.902	328.853	333.819	338.796	343.782	348.767
ClC=C(C#C)Br	8561	165.414	C4H2BrCl	2-bromo-1-chlorobut-1-en-3-yne	8	6	InChI=1S/C4H2BrCl/c1-2-4(5)3-6/h1,3H	InChIKey=AHTXEGCPGNNWBC-UHFFFAOYSA-N	145.53	Pred	-24.68	Pred	N		4	2	0	0	1	1	0	0	0	0	0	0	0	0	0	267.727	267.724	270.863	275.559	280.325	285.145	290.014	294.917	299.846	304.789	309.737	314.69	319.65	324.603
C=C(C#CCl)Br	8562	165.414	C4H2BrCl	2-bromo-4-chlorobut-1-en-3-yne	8	6	InChI=1S/C4H2BrCl/c1-4(5)2-3-6/h1H2	InChIKey=GZTQZHRRUFAZOL-UHFFFAOYSA-N	145.32	Pred	6.49	Pred	N		4	2	0	0	1	1	0	0	0	0	0	0	0	0	0	290.641	290.632	293.534	298	302.539	307.147	311.814	316.519	321.258	326.028	330.796	335.581	340.368	345.15
ClC=CC#CBr	8563	165.414	C4H2BrCl	4-bromo-1-chlorobut-1-en-3-yne	8	6	InChI=1S/C4H2BrCl/c5-3-1-2-4-6/h2,4H	InChIKey=IKGQGJOUILBLLU-UHFFFAOYSA-N	159.72	Pred	16.01	Pred	N		4	2	0	0	1	1	0	0	0	0	0	0	0	0	0	285.256	285.254	288.411	293.157	297.998	302.926	307.918	312.962	318.043	323.152	328.263	333.392	338.524	343.657
C=C(C#CBr)Cl	8564	165.414	C4H2BrCl	4-bromo-2-chlorobut-1-en-3-yne	8	6	InChI=1S/C4H2BrCl/c1-4(6)2-3-5/h1H2	InChIKey=XMRARCLCURGTAP-UHFFFAOYSA-N	145.32	Pred	6.49	Pred	N		4	2	0	0	1	1	0	0	0	0	0	0	0	0	0	279.382	279.375	282.251	286.673	291.164	295.715	300.323	304.97	309.645	314.337	319.039	323.75	328.465	333.18
C(Cl)SC(Cl)(Cl)	8565	165.456	C2H3Cl3S	(chloromethyl)(dichloromethyl)sulfane	9	6	InChI=1S/C2H3Cl3S/c3-1-6-2(4)5/h2H,1H2	InChIKey=BTRWGGXMWPNLGA-UHFFFAOYSA-N	189.84	Pred	-27.26	Pred	N		2	3	0	0	0	3	0	0	0	0	0	0	1	0	0	-2.665	-2.271	17.996	39.335	61.152	83.203	105.376	128.675	156.854	184.895	212.782	240.531	268.138	295.611
SC(Cl)(Cl)(CCl)	8566	165.456	C2H3Cl3S	1,1,2-trichloroethane-1-thiol	9	6	InChI=1S/C2H3Cl3S/c3-1-2(4,5)6/h6H,1H2	InChIKey=CEEQNTXOXQPWDC-UHFFFAOYSA-N	171.46	Pred	-22.88	Pred	N		2	3	0	0	0	3	0	0	0	0	0	0	1	0	0	-40.537	-40.14	-19.786	1.568	23.361	45.371	67.481	90.709	118.806	146.753	174.55	202.203	229.715	257.091
SC(Cl)(C(Cl)Cl)	8567	165.456	C2H3Cl3S	1,2,2-trichloroethane-1-thiol	9	6	InChI=1S/C2H3Cl3S/c3-1(4)2(5)6/h1-2,6H	InChIKey=LESCRSAMHYNTGW-UHFFFAOYSA-N	178.53	Pred	-37.03	Pred	N		2	3	0	0	0	3	0	0	0	0	0	0	1	0	0	-32.639	-32.23	-11.277	10.721	33.192	55.895	78.709	102.65	131.472	160.144	188.665	217.041	245.286	273.39
SCC(Cl)(Cl)Cl	8568	165.456	C2H3Cl3S	2,2,2-trichloroethane-1-thiol	9	6	InChI=1S/C2H3Cl3S/c3-2(4,5)1-6/h6H,1H2	InChIKey=CCAJXRHFAZCMRI-UHFFFAOYSA-N	147.85	Pred	-29.78	Pred	N		2	3	0	0	0	3	0	0	0	0	0	0	1	0	0	-31.459	-31.037	-9.589	12.847	35.713	58.792	81.973	106.266	135.43	164.448	193.314	222.028	250.599	279.044
CSC(Cl)(Cl)Cl	8569	165.456	C2H3Cl3S	methyl(trichloromethyl)sulfane	9	6	InChI=1S/C2H3Cl3S/c1-6-2(3,4)5/h1H3	InChIKey=SNYMEOFTIKCHCE-UHFFFAOYSA-N	134.4	Pred	-34.73	Pred	N		2	3	0	0	0	3	0	0	0	0	0	0	1	0	0	-6.124	-5.719	14.932	36.514	58.488	80.653	102.905	126.261	154.481	182.551	210.464	238.232	265.863	293.353
ClC(Cl)=C(Cl)Cl	8571	165.822	C2Cl4	perchloroethene	6	6	InChI=1S/C2Cl4/c3-1(4)2(5)6	InChIKey=CYTYCFOTNPOANT-UHFFFAOYSA-N	121.3	Exp	-22.3	Exp	Y	(Nightingale et al. 1995)	2	0	0	0	0	4	0	0	0	0	0	0	0	0	0	19.996	20.226	31.649	42.818	53.795	64.623	75.326	85.934	96.453	106.914	117.302	127.645	137.943	148.192
IC1=CC1	8572	165.961	C3H3I	1-iodocycloprop-1-ene	7	4	InChI=1S/C3H3I/c4-3-1-2-3/h1H,2H2	InChIKey=SYJPZNBPKOECKO-UHFFFAOYSA-N	124.71	Pred	-48.46	Pred	N		3	3	0	0	0	0	0	0	1	0	0	0	0	0	0	299.084	299.023	296.719	298.983	304.3	309.843	315.539	321.344	327.221	333.151	339.098	345.073	351.056	357.048
CC#CI	8573	165.961	C3H3I	1-iodoprop-1-yne	7	4	InChI=1S/C3H3I/c1-2-3-4/h1H3	InChIKey=JHUPGXNKUPOSIE-UHFFFAOYSA-N	129.73	Pred	-11.67	Pred	N		3	3	0	0	0	0	0	0	1	0	0	0	0	0	0	246.71	246.652	244.466	246.747	252.035	257.539	263.196	268.959	274.803	280.701	286.634	292.582	298.556	304.539
IC1C=C1	8574	165.961	C3H3I	3-iodocycloprop-1-ene	7	4	InChI=1S/C3H3I/c4-3-1-2-3/h1-3H	InChIKey=OYZGMVBMLLGJSV-UHFFFAOYSA-N	119.98	Pred	-58.22	Pred	N		3	3	0	0	0	0	0	0	1	0	0	0	0	0	0	287.484	287.42	285.129	287.402	292.715	298.249	303.926	309.7	315.546	321.431	327.343	333.265	339.201	345.142
ICC#C	8575	165.961	C3H3I	3-iodoprop-1-yne	7	4	InChI=1S/C3H3I/c1-2-3-4/h1H,3H2	InChIKey=WGCICQJXVYFFCA-UHFFFAOYSA-N	115	Exp	-43.75	Pred	N		3	3	0	0	0	0	0	0	1	0	0	0	0	0	0	236.616	236.544	233.656	235.304	239.989	244.899	249.962	255.139	260.394	265.702	271.044	276.407	281.789	287.175
O=PC(Br)C=C	8589	166.942	C3H4BrOP	(1-bromoallyl)(oxo)phosphane	10	6	InChI=1S/C3H4BrOP/c1-2-3(4)6-5/h2-3H,1H2	InChIKey=SPIXVTNGJWDZKC-UHFFFAOYSA-N	166.4	Pred	-28.34	Pred	N		3	4	0	0	1	0	0	0	0	0	1	1	0	0	0	-156.478	-156.223	-139.595	-121.046	-102.413	-83.889	-65.584	-47.578	-29.9	-12.572	5.472	27.292	48.989	70.138
O=PCC(Br)=C	8591	166.942	C3H4BrOP	(2-bromoallyl)(oxo)phosphane	10	6	InChI=1S/C3H4BrOP/c1-3(4)2-6-5/h1-2H2	InChIKey=DOMAJDIIPAPBGF-UHFFFAOYSA-N	173.41	Pred	-25.77	Pred	N		3	4	0	0	1	0	0	0	0	0	1	1	0	0	0	-169.702	-169.449	-153.135	-134.89	-116.577	-98.373	-80.404	-62.727	-45.388	-28.398	-10.701	10.776	32.123	52.925
O=PCC=CBr	8592	166.942	C3H4BrOP	(3-bromoallyl)(oxo)phosphane	10	6	InChI=1S/C3H4BrOP/c4-2-1-3-6-5/h1-2H,3H2	InChIKey=KXMULVRAOGWWMY-UHFFFAOYSA-N	187.04	Pred	-16.48	Pred	N		3	4	0	0	1	0	0	0	0	0	1	1	0	0	0	-167.235	-167	-151.512	-134.055	-116.494	-99.024	-81.772	-64.802	-48.16	-31.864	-14.848	5.94	26.611	46.73
BrC#CPOC	8595	166.942	C3H4BrOP	(bromoethynyl)(methoxy)phosphane	10	6	InChI=1S/C3H4BrOP/c1-5-6-3-2-4/h6H,1H3	InChIKey=QWQOZFZLNNNNGV-UHFFFAOYSA-N	157.66	Pred	15.97	Pred	N		3	4	0	0	1	0	0	0	0	0	1	1	0	0	0	92.3	92.552	108.808	127.122	145.762	164.577	183.494	202.441	221.393	240.311	260.26	284.281	308.473	332.398
O=P(C)C#CBr	8596	166.942	C3H4BrOP	(bromoethynyl)(methyl)phosphine oxide	10	6	InChI=1S/C3H4BrOP/c1-6(5)3-2-4/h6H,1H3	InChIKey=XQAVNVXHJCCZCQ-UHFFFAOYSA-N	193.62	Pred	21.7	Pred	N		3	4	0	0	1	0	0	0	0	0	1	1	0	0	0	13.707	13.97	30.916	49.97	69.381	88.994	108.727	128.505	148.287	168.057	188.863	213.747	238.805	263.603
O=P(CBr)C#C	8598	166.942	C3H4BrOP	(bromomethyl)(ethynyl)phosphine oxide	10	6	InChI=1S/C3H4BrOP/c1-2-6(5)3-4/h1,6H,3H2	InChIKey=QHXBAYFBDYICTF-UHFFFAOYSA-N	186.02	Pred	1.07	Pred	N		3	4	0	0	1	0	0	0	0	0	1	1	0	0	0	2.491	2.763	20.037	39.475	59.283	79.301	99.436	119.621	139.819	159.991	181.204	206.5	231.961	257.166
O=P1C=CC1Br	8599	166.942	C3H4BrOP	2-bromo-2H-phosphete 1-oxide	10	6	InChI=1S/C3H4BrOP/c4-3-1-2-6(3)5/h1-3,6H	InChIKey=UVQMCQQXGXRQOL-UHFFFAOYSA-N	185	Pred	-13.36	Pred	N		3	4	0	0	1	0	0	0	0	0	1	1	0	0	0	-18.778	-18.459	1.415	23.638	46.335	69.311	92.435	115.62	138.833	162.028	186.26	214.579	243.072	271.303
O=P1C=C(Br)C1	8601	166.942	C3H4BrOP	3-bromo-2H-phosphete 1-oxide	10	6	InChI=1S/C3H4BrOP/c4-3-1-6(5)2-3/h1,6H,2H2	InChIKey=MHGISPFKKBLCLX-UHFFFAOYSA-N	189.18	Pred	-3.76	Pred	N		3	4	0	0	1	0	0	0	0	0	1	1	0	0	0	-25.367	-25.051	-5.259	16.86	39.438	62.278	85.266	108.316	131.384	154.439	178.526	206.695	235.041	263.122
O=P1C(Br)=CC1	8603	166.942	C3H4BrOP	4-bromo-2H-phosphete 1-oxide	10	6	InChI=1S/C3H4BrOP/c4-3-1-2-6(3)5/h1,6H,2H2	InChIKey=UTDYNMVWEXAXKC-UHFFFAOYSA-N	189.18	Pred	-3.76	Pred	N		3	4	0	0	1	0	0	0	0	0	1	1	0	0	0	-27.487	-27.171	-7.36	14.789	37.414	60.304	83.353	106.464	129.597	152.718	176.879	205.125	233.539	261.697
IC1=CN1	8605	166.949	C2H2IN	2-iodo-1H-azirine	6	4	InChI=1S/C2H2IN/c3-2-1-4-2/h1,4H	InChIKey=UTMNYFZMGFHNPO-UHFFFAOYSA-N	160.75	Pred	8.94	Pred	N		2	2	0	0	0	0	0	0	1	1	0	0	0	0	0	421.483	421.481	422.035	427.004	434.895	442.914	451.008	459.147	467.306	475.47	483.636	491.788	499.925	508.055
BrC1(CP)CC1	8606	166.986	C4H8BrP	((1-bromocyclopropyl)methyl)phosphane	14	6	InChI=1S/C4H8BrP/c5-4(3-6)1-2-4/h1-3,6H2	InChIKey=LDNCBIVTYKXQBE-UHFFFAOYSA-N	151.95	Pred	-15.13	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	129.761	130.36	164.613	201.873	240.007	278.649	317.558	356.583	395.629	434.62	474.603	518.602	562.7	606.46
BrC1C(CP)C1	8607	166.986	C4H8BrP	((2-bromocyclopropyl)methyl)phosphane	14	6	InChI=1S/C4H8BrP/c5-4-1-3(4)2-6/h3-4H,1-2,6H2	InChIKey=KXUMCHRWKJTDFP-UHFFFAOYSA-N	157.15	Pred	-27.68	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	138.558	139.139	172.594	209.104	246.526	284.478	322.712	361.076	399.469	437.817	477.156	520.518	563.984	607.109
BrCC1(P)CC1	8608	166.986	C4H8BrP	(1-(bromomethyl)cyclopropyl)phosphane	14	6	InChI=1S/C4H8BrP/c5-3-4(6)1-2-4/h1-3,6H2	InChIKey=AMBQWVNFRICCSK-UHFFFAOYSA-N	151.95	Pred	-15.13	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	132.074	132.656	166.286	202.919	240.428	278.433	316.707	355.093	393.498	431.851	471.19	514.544	557.997	601.11
CPC(C=C)Br	8609	166.986	C4H8BrP	(1-bromoallyl)(methyl)phosphane	14	6	InChI=1S/C4H8BrP/c1-3-4(5)6-2/h3-4,6H,1H2,2H3	InChIKey=PRQGLYDYXQCQSW-UHFFFAOYSA-N	125.39	Pred	-60.36	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	99.057	99.616	131.982	167.207	203.234	239.735	276.487	313.349	350.226	387.06	424.884	466.726	508.669	550.278
BrC(P)CC=C	8610	166.986	C4H8BrP	(1-bromobut-3-en-1-yl)phosphane	14	6	InChI=1S/C4H8BrP/c1-2-3-4(5)6/h2,4H,1,3,6H2	InChIKey=PFOQQWDHBCKJTF-UHFFFAOYSA-N	144.86	Pred	-46.49	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	113.51	114.079	146.833	182.534	219.101	256.173	293.532	331.008	368.518	405.986	444.448	486.937	529.524	571.779
BrCC(P)C=C	8611	166.986	C4H8BrP	(1-bromobut-3-en-2-yl)phosphane	14	6	InChI=1S/C4H8BrP/c1-2-4(6)3-5/h2,4H,1,3,6H2	InChIKey=JDKVFGMXAICHPE-UHFFFAOYSA-N	144.86	Pred	-46.49	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	109.291	109.859	142.602	178.29	214.843	251.9	289.225	326.678	364.153	401.589	440.015	482.459	525.014	567.225
BrC1(P)CCC1	8612	166.986	C4H8BrP	(1-bromocyclobutyl)phosphane	14	6	InChI=1S/C4H8BrP/c5-4(6)2-1-3-4/h1-3,6H2	InChIKey=JFSOTNHBXZZFJB-UHFFFAOYSA-N	153.96	Pred	-16.3	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	111.239	111.858	147.291	185.8	225.222	265.174	305.405	345.769	386.155	426.498	467.837	513.193	558.648	603.773
CPC1(CC1)Br	8613	166.986	C4H8BrP	(1-bromocyclopropyl)(methyl)phosphane	14	6	InChI=1S/C4H8BrP/c1-6-4(5)2-3-4/h6H,2-3H2,1H3	InChIKey=ONLHXFYQJYUTJL-UHFFFAOYSA-N	132.72	Pred	-28.92	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	129.442	130.025	163.702	200.294	237.695	275.569	313.69	351.91	390.138	428.317	467.475	510.652	553.928	596.857
BrC(PC=C)C	8614	166.986	C4H8BrP	(1-bromoethyl)(vinyl)phosphane	14	6	InChI=1S/C4H8BrP/c1-3-6-4(2)5/h3-4,6H,1H2,2H3	InChIKey=DXJSMGJNZMFTEK-UHFFFAOYSA-N	125.39	Pred	-60.36	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	115.344	115.906	148.402	183.765	219.94	256.591	293.505	330.533	367.581	404.584	442.582	484.601	526.725	568.508
CCPC(Br)=C	8615	166.986	C4H8BrP	(1-bromovinyl)(ethyl)phosphane	14	6	InChI=1S/C4H8BrP/c1-3-6-4(2)5/h6H,2-3H2,1H3	InChIKey=OPUBCTGOMRSWJW-UHFFFAOYSA-N	132.95	Pred	-57.64	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	106.04	106.59	138.281	172.839	208.204	244.048	280.148	316.362	352.598	388.794	425.974	467.185	508.495	549.465
CP(C)C(Br)=C	8616	166.986	C4H8BrP	(1-bromovinyl)dimethylphosphane	14	6	InChI=1S/C4H8BrP/c1-4(5)6(2)3/h1H2,2-3H3	InChIKey=KHOUXFTUHBYXJE-UHFFFAOYSA-N	133.86	Pred	-58.06	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	93.843	94.39	125.844	160.018	194.921	230.234	265.776	301.403	337.036	372.612	409.173	449.758	490.431	530.772
CC1(P)CC1Br	8617	166.986	C4H8BrP	(2-bromo-1-methylcyclopropyl)phosphane	14	6	InChI=1S/C4H8BrP/c1-4(6)2-3(4)5/h3H,2,6H2,1H3	InChIKey=MNONYMJJJGIVGK-UHFFFAOYSA-N	145.53	Pred	-19.12	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	138.005	138.581	171.592	207.539	244.323	281.59	319.11	356.73	394.366	431.944	470.508	513.088	555.76	598.097
CPCC(Br)=C	8618	166.986	C4H8BrP	(2-bromoallyl)(methyl)phosphane	14	6	InChI=1S/C4H8BrP/c1-4(5)3-6-2/h6H,1,3H2,2H3	InChIKey=OLHZHRSNSDTFIR-UHFFFAOYSA-N	132.95	Pred	-57.64	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	86.483	87.03	118.769	153.37	188.779	224.652	260.773	297.003	333.25	369.441	406.627	447.827	489.126	530.089
BrC(C=C)CP	8619	166.986	C4H8BrP	(2-bromobut-3-en-1-yl)phosphane	14	6	InChI=1S/C4H8BrP/c1-2-4(5)3-6/h2,4H,1,3,6H2	InChIKey=NVWJYUVXZPCFHH-UHFFFAOYSA-N	144.86	Pred	-46.49	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	109.403	109.969	142.599	178.183	214.641	251.608	288.86	326.237	363.644	401.011	439.369	481.756	524.239	566.395
BrC(C=C)(P)C	8620	166.986	C4H8BrP	(2-bromobut-3-en-2-yl)phosphane	14	6	InChI=1S/C4H8BrP/c1-3-4(2,5)6/h3H,1,6H2,2H3	InChIKey=QMGWBVLQPCPOGX-UHFFFAOYSA-N	135.96	Pred	-40.38	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	119.438	120.006	152.772	188.365	224.74	261.569	298.639	335.811	372.995	410.123	448.233	490.368	532.592	574.474
BrC1C(P)CC1	8621	166.986	C4H8BrP	(2-bromocyclobutyl)phosphane	14	6	InChI=1S/C4H8BrP/c5-3-1-2-4(3)6/h3-4H,1-2,6H2	InChIKey=VYAUOMGZTMMBPZ-UHFFFAOYSA-N	159.14	Pred	-28.86	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	99.302	99.906	134.549	172.317	211.035	250.304	289.872	329.575	369.312	409.011	449.702	494.424	539.237	583.72
CPC1CC1Br	8622	166.986	C4H8BrP	(2-bromocyclopropyl)(methyl)phosphane	14	6	InChI=1S/C4H8BrP/c1-6-4-2-3(4)5/h3-4,6H,2H2,1H3	InChIKey=ZUIRVJUDDZZUFP-UHFFFAOYSA-N	138.11	Pred	-41.42	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	128.261	128.82	161.093	196.335	232.434	269.032	305.889	342.862	379.855	416.8	454.733	496.681	538.738	580.449
BrCCPC=C	8623	166.986	C4H8BrP	(2-bromoethyl)(vinyl)phosphane	14	6	InChI=1S/C4H8BrP/c1-2-6-4-3-5/h2,6H,1,3-4H2	InChIKey=VWBOVSWDHIZVPH-UHFFFAOYSA-N	139.12	Pred	-48.85	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	112.723	113.291	145.939	181.549	218.03	255.024	292.299	329.703	367.146	404.547	442.949	485.374	527.913	570.118
CCPC=CBr	8624	166.986	C4H8BrP	(2-bromovinyl)(ethyl)phosphane	14	6	InChI=1S/C4H8BrP/c1-2-6-4-3-5/h3-4,6H,2H2,1H3	InChIKey=DUXRBZYWQFKSIM-UHFFFAOYSA-N	147.67	Pred	-48.02	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	103.605	104.16	136.132	171.018	206.755	242.991	279.5	316.137	352.809	389.435	427.059	468.714	510.472	551.897
CP(C)C=CBr	8625	166.986	C4H8BrP	(2-bromovinyl)dimethylphosphane	14	6	InChI=1S/C4H8BrP/c1-6(2)4-3-5/h3-4H,1-2H3	InChIKey=HIEYPKAFBDPTMV-UHFFFAOYSA-N	148.56	Pred	-48.44	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	92.341	92.889	124.483	158.847	193.967	229.533	265.328	301.23	337.142	373.001	409.856	450.726	491.699	532.335
CPCC=CBr	8626	166.986	C4H8BrP	(3-bromoallyl)(methyl)phosphane	14	6	InChI=1S/C4H8BrP/c1-6-4-2-3-5/h2-3,6H,4H2,1H3	InChIKey=RIMUFYZTYLUDCB-UHFFFAOYSA-N	147.67	Pred	-48.02	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	97.279	97.826	129.617	164.316	199.852	235.883	272.179	308.596	345.036	381.438	418.827	460.248	501.762	542.945
BrC(CCP)=C	8627	166.986	C4H8BrP	(3-bromobut-3-en-1-yl)phosphane	14	6	InChI=1S/C4H8BrP/c1-4(5)2-3-6/h1-3,6H2	InChIKey=VKKVEHIQCVYZOQ-UHFFFAOYSA-N	152.16	Pred	-43.84	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	102.369	102.881	132.729	165.539	199.215	233.402	267.871	302.462	337.09	371.671	407.243	446.839	486.541	525.901
CC(P)C(Br)=C	8628	166.986	C4H8BrP	(3-bromobut-3-en-2-yl)phosphane	14	6	InChI=1S/C4H8BrP/c1-3(5)4(2)6/h4H,1,6H2,2H3	InChIKey=SKZHFHMYRXFROQ-UHFFFAOYSA-N	138.75	Pred	-55.26	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	104.75	105.32	138.011	173.567	209.928	246.762	283.852	321.051	358.261	395.422	433.564	475.734	517.999	559.917
BrC1CC(P)C1	8629	166.986	C4H8BrP	(3-bromocyclobutyl)phosphane	14	6	InChI=1S/C4H8BrP/c5-3-1-4(6)2-3/h3-4H,1-2,6H2	InChIKey=BLXZKNWMFDSMGC-UHFFFAOYSA-N	159.14	Pred	-28.86	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	106.935	107.539	142.194	179.982	218.723	258.018	297.613	337.344	377.115	416.846	457.572	502.322	547.169	591.692
CC(P)C=CBr	8630	166.986	C4H8BrP	(4-bromobut-3-en-2-yl)phosphane	14	6	InChI=1S/C4H8BrP/c1-4(6)2-3-5/h2-4H,6H2,1H3	InChIKey=OVZZCJQIYZKHCV-UHFFFAOYSA-N	153.32	Pred	-45.68	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	107.638	108.199	140.532	175.776	211.863	248.454	285.31	322.289	359.298	396.263	434.213	476.188	518.272	560.013
BrC(P)C1CC1	8631	166.986	C4H8BrP	(bromo(cyclopropyl)methyl)phosphane	14	6	InChI=1S/C4H8BrP/c5-4(6)3-1-2-3/h3-4H,1-2,6H2	InChIKey=QWKOTTOAQKXXRV-UHFFFAOYSA-N	150.29	Pred	-35.06	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	134.376	134.967	169.003	206.074	244.04	282.528	321.298	360.192	399.111	437.987	477.856	521.754	565.741	609.4
BrCPC1CC1	8632	166.986	C4H8BrP	(bromomethyl)(cyclopropyl)phosphane	14	6	InChI=1S/C4H8BrP/c5-3-6-4-1-2-4/h4,6H,1-3H2	InChIKey=OGWDHQMNPZGRCC-UHFFFAOYSA-N	144.61	Pred	-37.4	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	140.433	140.998	173.709	209.454	246.097	283.249	320.687	358.251	395.844	433.395	471.939	514.507	557.184	599.516
CP(CBr)C=C	8633	166.986	C4H8BrP	(bromomethyl)(methyl)(vinyl)phosphane	14	6	InChI=1S/C4H8BrP/c1-3-6(2)4-5/h3H,1,4H2,2H3	InChIKey=UQNRBCUYDMPOFW-UHFFFAOYSA-N	140.02	Pred	-49.28	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	111.66	112.221	144.408	179.416	215.202	251.441	287.924	324.523	361.132	397.699	435.252	476.831	518.517	559.858
BrC(P1CC1)C	8634	166.986	C4H8BrP	1-(1-bromoethyl)phosphirane	14	6	InChI=1S/C4H8BrP/c1-4(5)6-2-3-6/h4H,2-3H2,1H3	InChIKey=HFTKVASGEIGGLO-UHFFFAOYSA-N	136.42	Pred	-44.1	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	167.741	168.331	202.072	238.741	276.251	314.253	352.513	390.891	429.292	467.656	507.004	550.386	593.871	637.016
BrCCP1CC1	8635	166.986	C4H8BrP	1-(2-bromoethyl)phosphirane	14	6	InChI=1S/C4H8BrP/c5-1-2-6-3-4-6/h1-4H2	InChIKey=YCINPFLKAZKYJC-UHFFFAOYSA-N	149.89	Pred	-32.67	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	164.835	165.416	199.019	235.632	273.132	311.154	349.457	387.889	426.353	464.781	504.209	547.667	591.23	634.457
BrCP1CCC1	8636	166.986	C4H8BrP	1-(bromomethyl)phosphetane	14	6	InChI=1S/C4H8BrP/c5-4-6-2-1-3-6/h1-4H2	InChIKey=JKVACHGPSFHFSE-UHFFFAOYSA-N	151.91	Pred	-33.84	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	130.358	130.959	165.46	203.041	241.549	280.595	319.934	359.409	398.93	438.414	478.897	523.417	568.041	612.335
BrC1CP1CC	8637	166.986	C4H8BrP	2-bromo-1-ethylphosphirane	14	6	InChI=1S/C4H8BrP/c1-2-6-3-4(6)5/h4H,2-3H2,1H3	InChIKey=POANDRGCOHOKFT-UHFFFAOYSA-N	143.46	Pred	-36.66	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	165.643	166.211	198.819	234.376	270.793	307.705	344.891	382.203	419.544	456.845	495.136	537.465	579.892	621.987
CP1C(Br)CC1	8638	166.986	C4H8BrP	2-bromo-1-methylphosphetane	14	6	InChI=1S/C4H8BrP/c1-6-3-2-4(6)5/h4H,2-3H2,1H3	InChIKey=IHYQLEMKPFVTRE-UHFFFAOYSA-N	145.5	Pred	-37.83	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	114.625	115.23	149.832	187.448	225.944	264.956	304.247	343.664	383.113	422.525	462.929	507.362	551.907	596.11
BrC1PCCC1	8639	166.986	C4H8BrP	2-bromophospholane	14	6	InChI=1S/C4H8BrP/c5-4-2-1-3-6-4/h4,6H,1-3H2	InChIKey=GDFXXADUWIQOEA-UHFFFAOYSA-N	146.65	Pred	-38.57	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	76.778	77.401	112.94	151.675	191.409	231.734	272.388	313.202	354.072	394.913	436.761	482.647	528.641	574.301
CP1CC(Br)C1	8640	166.986	C4H8BrP	3-bromo-1-methylphosphetane	14	6	InChI=1S/C4H8BrP/c1-6-2-4(5)3-6/h4H,2-3H2,1H3	InChIKey=PFFYIYVSIGFQNE-UHFFFAOYSA-N	145.5	Pred	-37.83	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	114.134	114.74	149.369	187.003	225.516	264.534	303.826	343.242	382.687	422.089	462.486	506.908	551.434	595.627
BrC1CCPC1	8641	166.986	C4H8BrP	3-bromophospholane	14	6	InChI=1S/C4H8BrP/c5-4-1-2-6-3-4/h4,6H,1-3H2	InChIKey=QGSBYHAPRLQRQC-UHFFFAOYSA-N	146.65	Pred	-38.57	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	71.841	72.471	108.361	147.441	187.522	228.182	269.167	310.305	351.5	392.659	434.826	481.027	527.333	573.308
BrCPCC=C	8642	166.986	C4H8BrP	allyl(bromomethyl)phosphane	14	6	InChI=1S/C4H8BrP/c1-2-3-6-4-5/h2,6H,1,3-4H2	InChIKey=OPQWJVNDOFYUIE-UHFFFAOYSA-N	139.12	Pred	-48.85	Pred	N		4	8	0	0	1	0	0	0	0	0	0	1	0	0	0	114.878	115.431	147.298	182.123	217.805	253.995	290.456	327.05	363.667	400.25	437.83	479.431	521.139	562.52
CSC(C=C)Br	8643	167.064	C4H7BrS	(1-bromoallyl)(methyl)sulfane	13	6	InChI=1S/C4H7BrS/c1-3-4(5)6-2/h3-4H,1H2,2H3	InChIKey=IYHFMYYORAKMGU-UHFFFAOYSA-N	152.24	Pred	-42.83	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	107.546	107.953	132.218	159.736	188.218	217.276	246.676	277.349	312.993	348.55	383.98	419.272	454.42	489.424
CSC1(CC1)Br	8644	167.064	C4H7BrS	(1-bromocyclopropyl)(methyl)sulfane	13	6	InChI=1S/C4H7BrS/c1-6-4(5)2-3-4/h2-3H2,1H3	InChIKey=KTCFEIVZJFSOHA-UHFFFAOYSA-N	159.22	Pred	-11.49	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	137.464	137.902	163.789	192.976	223.144	253.884	284.958	317.304	354.614	391.821	428.905	465.848	502.642	539.282
SCC(Br)(C1)(C1)	8645	167.064	C4H7BrS	(1-bromocyclopropyl)methanethiol	13	6	InChI=1S/C4H7BrS/c5-4(3-6)1-2-4/h6H,1-3H2	InChIKey=OBDSPZUSVVTOIV-UHFFFAOYSA-N	172.07	Pred	-6.71	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	132.808	133.249	159.501	189.103	219.708	250.908	282.449	315.265	353.048	390.736	428.298	465.714	502.985	540.103
BrC(SC=C)C	8646	167.064	C4H7BrS	(1-bromoethyl)(vinyl)sulfane	13	6	InChI=1S/C4H7BrS/c1-3-6-4(2)5/h3-4H,1H2,2H3	InChIKey=CHXLOVSBTUSMKY-UHFFFAOYSA-N	152.24	Pred	-42.83	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	101.901	102.32	127.336	155.617	184.878	214.722	244.914	276.389	312.844	349.202	385.444	421.555	457.516	493.334
CSC(Br)=C(C)	8647	167.064	C4H7BrS	(1-bromoprop-1-en-1-yl)(methyl)sulfane	13	6	InChI=1S/C4H7BrS/c1-3-4(5)6-2/h3H,1-2H3	InChIKey=BZXPSFQAJXBMBP-UHFFFAOYSA-N	167.66	Pred	-39.46	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	81.599	81.977	105.058	131.343	158.575	186.369	214.5	243.898	278.271	312.544	346.69	380.705	414.57	448.289
CSC(C)=C(Br)	8648	167.064	C4H7BrS	(1-bromoprop-1-en-2-yl)(methyl)sulfane	13	6	InChI=1S/C4H7BrS/c1-4(3-5)6-2/h3H,1-2H3	InChIKey=PIUBPZUFDQQVDL-UHFFFAOYSA-N	167.66	Pred	-39.46	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	85.117	85.522	109.703	137.095	165.43	194.323	223.549	254.044	289.507	324.875	360.115	395.218	430.169	464.972
CCSC(Br)=C	8649	167.064	C4H7BrS	(1-bromovinyl)(ethyl)sulfane	13	6	InChI=1S/C4H7BrS/c1-3-6-4(2)5/h2-3H2,1H3	InChIKey=SDFDIAHWFNOZFD-UHFFFAOYSA-N	159.44	Pred	-40.2	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	96.149	96.538	120.13	146.971	174.784	203.174	231.913	261.927	296.914	331.819	366.597	401.245	435.747	470.099
CSCC(Br)=C	8650	167.064	C4H7BrS	(2-bromoallyl)(methyl)sulfane	13	6	InChI=1S/C4H7BrS/c1-4(5)3-6-2/h1,3H2,2H3	InChIKey=DOMDZDDXOLJLFW-UHFFFAOYSA-N	159.44	Pred	-40.2	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	104.109	104.512	128.609	155.942	184.222	213.068	242.244	272.684	308.094	343.409	378.595	413.642	448.543	483.292
CSC(C1)(C1Br)	8651	167.064	C4H7BrS	(2-bromocyclopropyl)(methyl)sulfane	13	6	InChI=1S/C4H7BrS/c1-6-4-2-3(4)5/h3-4H,2H2,1H3	InChIKey=SWFROUUJXGSVBH-UHFFFAOYSA-N	164.35	Pred	-24.06	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	140.731	141.152	166.246	194.685	224.123	254.152	284.525	316.17	352.781	389.306	425.695	461.953	498.059	534.013
SCC(C1)(C1Br)	8652	167.064	C4H7BrS	(2-bromocyclopropyl)methanethiol	13	6	InChI=1S/C4H7BrS/c5-4-1-3(4)2-6/h3-4,6H,1-2H2	InChIKey=ZNZPHHYYVFWSKL-UHFFFAOYSA-N	177.07	Pred	-19.32	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	137.003	137.45	163.969	193.893	224.861	256.442	288.387	321.613	359.819	397.939	435.932	473.786	511.499	549.054
C(CBr)SC=C	8653	167.064	C4H7BrS	(2-bromoethyl)(vinyl)sulfane	13	6	InChI=1S/C4H7BrS/c1-2-6-4-3-5/h2H,1,3-4H2	InChIKey=KTBIRSVBKFOCQR-UHFFFAOYSA-N	165.32	Pred	-31.51	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	109.01	109.432	134.56	163.058	192.594	222.754	253.287	285.118	321.935	358.673	395.296	431.792	468.148	504.36
CSC=C(Br)(C)	8654	167.064	C4H7BrS	(2-bromoprop-1-en-1-yl)(methyl)sulfane	13	6	InChI=1S/C4H7BrS/c1-4(5)3-6-2/h3H,1-2H3	InChIKey=BZFFXWUQOBFXKO-UHFFFAOYSA-N	167.66	Pred	-39.46	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	77.124	77.498	100.303	126.323	153.285	180.81	208.67	237.793	271.889	305.892	339.771	373.504	407.096	440.535
C(C)SC=C(Br)	8655	167.064	C4H7BrS	(2-bromovinyl)(ethyl)sulfane	13	6	InChI=1S/C4H7BrS/c1-2-6-4-3-5/h3-4H,2H2,1H3	InChIKey=OKMFEWRDBLRJFW-UHFFFAOYSA-N	173.45	Pred	-30.79	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	99.684	100.091	124.454	152.12	180.792	210.063	239.693	270.616	306.518	342.339	378.041	413.611	449.039	484.32
CSC(C=CBr)	8656	167.064	C4H7BrS	(3-bromoallyl)(methyl)sulfane	13	6	InChI=1S/C4H7BrS/c1-6-4-2-3-5/h2-3H,4H2,1H3	InChIKey=OVBOOTFBMWFKTK-UHFFFAOYSA-N	173.45	Pred	-30.79	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	105.418	105.811	129.507	156.485	184.449	213.002	241.904	272.087	307.246	342.31	377.26	412.073	446.74	481.263
CSC=C(CBr)	8657	167.064	C4H7BrS	(3-bromoprop-1-en-1-yl)(methyl)sulfane	13	6	InChI=1S/C4H7BrS/c1-6-4-2-3-5/h2,4H,3H2,1H3	InChIKey=KSJDHODUUTZIBV-UHFFFAOYSA-N	173.45	Pred	-30.79	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	88.296	88.688	112.49	139.595	167.696	196.396	225.447	255.786	291.107	326.338	361.449	396.425	431.255	465.942
CSC(CBr)=C	8658	167.064	C4H7BrS	(3-bromoprop-1-en-2-yl)(methyl)sulfane	13	6	InChI=1S/C4H7BrS/c1-4(3-5)6-2/h1,3H2,2H3	InChIKey=IINUFBLKLIAROT-UHFFFAOYSA-N	159.44	Pred	-40.2	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	89.579	89.98	114.104	141.485	169.821	198.737	227.988	258.507	294.002	329.403	364.673	399.808	434.8	469.637
C(Br)SC(C1)(C1)	8659	167.064	C4H7BrS	(bromomethyl)(cyclopropyl)sulfane	13	6	InChI=1S/C4H7BrS/c5-3-6-4-1-2-4/h4H,1-3H2	InChIKey=WKMYXVWNJWWSNM-UHFFFAOYSA-N	170.54	Pred	-20.13	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	145.583	146.002	171.052	199.532	229.069	259.23	289.753	321.572	358.37	395.085	431.676	468.138	504.459	540.627
C(Br)SC=C(C)	8660	167.064	C4H7BrS	(bromomethyl)(prop-1-en-1-yl)sulfane	13	6	InChI=1S/C4H7BrS/c1-2-3-6-4-5/h2-3H,4H2,1H3	InChIKey=HPCKZGFIRKKVIS-UHFFFAOYSA-N	173.45	Pred	-30.79	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	98.093	98.49	122.449	149.718	177.994	206.886	236.135	266.677	302.199	337.643	372.968	408.163	443.216	478.123
BrCSC(C)=C	8661	167.064	C4H7BrS	(bromomethyl)(prop-1-en-2-yl)sulfane	13	6	InChI=1S/C4H7BrS/c1-4(2)6-3-5/h1,3H2,2H3	InChIKey=GIHDUYQMJMYZGK-UHFFFAOYSA-N	159.44	Pred	-40.2	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	97.234	97.62	120.965	147.571	175.15	203.306	231.805	261.579	296.324	330.98	365.518	399.915	434.167	468.27
SC(CBr)(C1)(C1)	8662	167.064	C4H7BrS	1-(bromomethyl)cyclopropane-1-thiol	13	6	InChI=1S/C4H7BrS/c5-3-4(6)1-2-4/h6H,1-3H2	InChIKey=MEPFLRWZIWNNPI-UHFFFAOYSA-N	172.07	Pred	-6.71	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	115.975	116.417	142.818	172.588	203.376	234.767	266.501	299.515	337.5	375.393	413.158	450.785	488.263	525.593
SC(Br)(CC=C)	8663	167.064	C4H7BrS	1-bromobut-3-ene-1-thiol	13	6	InChI=1S/C4H7BrS/c1-2-3-4(5)6/h2,4,6H,1,3H2	InChIKey=XFNMZNJZPWGJRU-UHFFFAOYSA-N	165.25	Pred	-37.99	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	104.761	105.18	130.241	158.61	187.987	217.96	248.288	279.903	316.501	353.01	389.397	425.649	461.755	497.723
SC(CBr)(C=C)	8664	167.064	C4H7BrS	1-bromobut-3-ene-2-thiol	13	6	InChI=1S/C4H7BrS/c1-2-4(6)3-5/h2,4,6H,1,3H2	InChIKey=UCXOJCIWKLUCOR-UHFFFAOYSA-N	165.25	Pred	-37.99	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	96.941	97.361	122.429	150.814	180.198	210.184	240.524	272.145	308.747	345.267	381.66	417.918	454.033	490.004
SC(Br)(C1)(CC1)	8665	167.064	C4H7BrS	1-bromocyclobutane-1-thiol	13	6	InChI=1S/C4H7BrS/c5-4(6)2-1-3-4/h6H,1-3H2	InChIKey=BCWNBBQPNJZIKW-UHFFFAOYSA-N	174	Pred	-7.9	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	92.264	92.729	120.219	151.153	183.15	215.774	248.767	283.045	322.31	361.48	400.54	439.452	478.23	516.852
BrC(C)C1CS1	8666	167.064	C4H7BrS	2-(1-bromoethyl)thiirane	13	6	InChI=1S/C4H7BrS/c1-3(5)4-2-6-4/h3-4H,2H2,1H3	InChIKey=CATCNPITGVIBFX-UHFFFAOYSA-N	155.21	Pred	-10.58	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	113.114	113.554	139.556	168.986	199.487	230.622	262.137	294.95	332.756	370.472	408.08	445.554	482.889	520.079
BrCCC1CS1	8667	167.064	C4H7BrS	2-(2-bromoethyl)thiirane	13	6	InChI=1S/C4H7BrS/c5-2-1-4-3-6-4/h4H,1-3H2	InChIKey=RXDOURUYCDFWDE-UHFFFAOYSA-N	168.22	Pred	0.72	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	123.652	124.09	150.26	179.94	210.742	242.21	274.072	307.25	345.429	383.534	421.521	459.385	497.115	534.701
CC1(CBr)CS1	8668	167.064	C4H7BrS	2-(bromomethyl)-2-methylthiirane	13	6	InChI=1S/C4H7BrS/c1-4(2-5)3-6-4/h2-3H2,1H3	InChIKey=VBPDTOZVQJBPOS-UHFFFAOYSA-N	156.85	Pred	9.35	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	108.445	108.883	134.824	164.168	194.562	225.58	256.971	289.652	327.318	364.895	402.358	439.688	476.871	513.912
CC1C(CBr)S1	8669	167.064	C4H7BrS	2-(bromomethyl)-3-methylthiirane	13	6	InChI=1S/C4H7BrS/c1-3-4(2-5)6-3/h3-4H,2H2,1H3	InChIKey=NYFSXLHNSZQDRR-UHFFFAOYSA-N	162.01	Pred	-3.22	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	110.851	111.291	137.463	167.087	197.8	229.166	260.918	293.982	332.039	370.02	407.884	445.628	483.227	520.684
BrCC1SCC1	8670	167.064	C4H7BrS	2-(bromomethyl)thietane	13	6	InChI=1S/C4H7BrS/c5-3-4-1-2-6-4/h4H,1-3H2	InChIKey=ROCTVPSHRJSGIA-UHFFFAOYSA-N	170.17	Pred	-0.48	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	76.31	76.769	103.935	134.673	166.566	199.141	232.128	266.438	305.751	344.992	384.13	423.137	462.009	500.742
SC(C)(C1)(C1Br)	8671	167.064	C4H7BrS	2-bromo-1-methylcyclopropane-1-thiol	13	6	InChI=1S/C4H7BrS/c1-4(6)2-3(4)5/h3,6H,2H2,1H3	InChIKey=PHXWOKVSVBKBIX-UHFFFAOYSA-N	165.9	Pred	-10.63	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	123.713	124.151	150.109	179.359	209.591	240.4	271.538	303.951	341.324	378.601	415.754	452.754	489.613	526.322
CC1C(Br)(C)S1	8672	167.064	C4H7BrS	2-bromo-2,3-dimethylthiirane	13	6	InChI=1S/C4H7BrS/c1-3-4(2,5)6-3/h3H,1-2H3	InChIKey=YEHDWCQKCJUUDW-UHFFFAOYSA-N	150.5	Pred	5.37	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	109.5	109.941	136.032	165.452	195.896	226.95	258.36	291.063	328.744	366.342	403.826	441.165	478.37	515.425
BrC1(CC)CS1	8673	167.064	C4H7BrS	2-bromo-2-ethylthiirane	13	6	InChI=1S/C4H7BrS/c1-2-4(5)3-6-4/h2-3H2,1H3	InChIKey=QXSMYDRXMSAGSZ-UHFFFAOYSA-N	156.85	Pred	9.35	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	122.591	123.03	149.139	178.645	209.206	240.394	271.951	304.806	342.648	380.407	418.05	455.564	492.94	530.163
BrC1(C)SCC1	8674	167.064	C4H7BrS	2-bromo-2-methylthietane	13	6	InChI=1S/C4H7BrS/c1-4(5)2-3-6-4/h2-3H2,1H3	InChIKey=PRBGOFCOEZUXIL-UHFFFAOYSA-N	158.84	Pred	8.17	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	69.912	70.369	97.535	128.148	159.836	192.166	224.878	258.888	297.891	336.808	375.612	414.28	452.811	491.194
BrC1C(CC)S1	8675	167.064	C4H7BrS	2-bromo-3-ethylthiirane	13	6	InChI=1S/C4H7BrS/c1-2-3-4(5)6-3/h3-4H,2H2,1H3	InChIKey=LRDBXMDXKCHIGR-UHFFFAOYSA-N	162.01	Pred	-3.22	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	126.33	126.77	152.964	182.602	213.324	244.699	276.464	309.537	347.599	385.591	423.472	461.219	498.837	536.305
BrC1SCC1C	8676	167.064	C4H7BrS	2-bromo-3-methylthietane	13	6	InChI=1S/C4H7BrS/c1-3-2-6-4(3)5/h3-4H,2H2,1H3	InChIKey=QERTXXONBPMWMZ-UHFFFAOYSA-N	163.98	Pred	-4.4	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	79.337	79.789	106.699	137.102	168.608	200.771	233.331	267.191	306.045	344.825	383.497	422.033	460.428	498.688
BrC1CC(C)S1	8677	167.064	C4H7BrS	2-bromo-4-methylthietane	13	6	InChI=1S/C4H7BrS/c1-3-2-4(5)6-3/h3-4H,2H2,1H3	InChIKey=YSZUIVIYSHNAIJ-UHFFFAOYSA-N	163.98	Pred	-4.4	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	74.181	74.632	101.489	131.848	163.33	195.474	228.013	261.868	300.719	339.494	378.166	416.709	455.108	493.369
SC(C(Br)C=C)	8678	167.064	C4H7BrS	2-bromobut-3-ene-1-thiol	13	6	InChI=1S/C4H7BrS/c1-2-4(5)3-6/h2,4,6H,1,3H2	InChIKey=YDCQMJJOTVQXHK-UHFFFAOYSA-N	165.25	Pred	-37.99	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	104.106	104.533	129.839	158.449	188.048	218.243	248.784	280.612	317.416	354.136	390.727	427.186	463.503	499.67
SC(C)(C=C)Br	8679	167.064	C4H7BrS	2-bromobut-3-ene-2-thiol	13	6	InChI=1S/C4H7BrS/c1-3-4(2,5)6/h3,6H,1H2,2H3	InChIKey=BLWRWLMWUDJXIL-UHFFFAOYSA-N	156.69	Pred	-31.79	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	96.062	96.492	121.928	150.562	180.127	210.251	240.696	272.415	309.092	345.676	382.134	418.449	454.617	490.632
SC(C1)(C(Br)C1)	8680	167.064	C4H7BrS	2-bromocyclobutane-1-thiol	13	6	InChI=1S/C4H7BrS/c5-3-1-2-4(3)6/h3-4,6H,1-2H2	InChIKey=ZANHVGJVZUCKGN-UHFFFAOYSA-N	178.98	Pred	-20.52	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	99.36	99.809	126.557	156.785	188.1	220.061	252.396	286.029	324.648	363.182	401.597	439.87	478.011	516.002
C(C1)SC(Br)(C1)	8681	167.064	C4H7BrS	2-bromotetrahydrothiophene	13	6	InChI=1S/C4H7BrS/c5-4-2-1-3-6-4/h4H,1-3H2	InChIKey=NRZXXQSKOYUDDP-UHFFFAOYSA-N	172.11	Pred	-1.67	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	42.449	42.922	70.804	102.302	134.972	168.351	202.148	237.276	277.411	317.487	357.452	397.295	437.005	476.571
BrCC1CSC1	8682	167.064	C4H7BrS	3-(bromomethyl)thietane	13	6	InChI=1S/C4H7BrS/c5-1-4-2-6-3-4/h4H,1-3H2	InChIKey=ANWDUWLTYDHRJV-UHFFFAOYSA-N	170.17	Pred	-0.48	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	83.532	83.989	111.173	141.927	173.828	206.413	239.399	273.713	313.019	352.253	391.379	430.378	469.242	507.958
BrC1C(C)(C)S1	8683	167.064	C4H7BrS	3-bromo-2,2-dimethylthiirane	13	6	InChI=1S/C4H7BrS/c1-4(2)3(5)6-4/h3H,1-2H3	InChIKey=YMYMXVMQOJSPMC-UHFFFAOYSA-N	150.5	Pred	5.37	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	111.226	111.668	137.988	167.641	198.315	229.589	261.224	294.151	332.052	369.867	407.56	445.122	482.538	519.803
CC1SCC1Br	8684	167.064	C4H7BrS	3-bromo-2-methylthietane	13	6	InChI=1S/C4H7BrS/c1-3-4(5)2-6-3/h3-4H,2H2,1H3	InChIKey=BMBDRZCLBUWCSQ-UHFFFAOYSA-N	163.98	Pred	-4.4	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	75.029	75.482	102.402	132.817	164.345	196.532	229.108	262.996	301.875	340.681	379.375	417.937	456.369	494.649
BrC1(C)CSC1	8685	167.064	C4H7BrS	3-bromo-3-methylthietane	13	6	InChI=1S/C4H7BrS/c1-4(5)2-6-3-4/h2-3H2,1H3	InChIKey=LHKXXAHGRZDVEZ-UHFFFAOYSA-N	158.84	Pred	8.17	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	76.728	77.195	104.625	135.493	167.419	199.971	232.89	267.099	306.294	345.399	384.383	423.23	461.939	500.497
SC(CC(Br)=C)	8686	167.064	C4H7BrS	3-bromobut-3-ene-1-thiol	13	6	InChI=1S/C4H7BrS/c1-4(5)2-3-6/h6H,1-3H2	InChIKey=AQAVKTMSJWZFTJ-UHFFFAOYSA-N	172.28	Pred	-35.43	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	98.63	99.054	124.164	152.575	181.979	211.976	242.32	273.949	310.553	347.062	383.458	419.707	455.821	491.786
SC(C(Br)=C)C	8687	167.064	C4H7BrS	3-bromobut-3-ene-2-thiol	13	6	InChI=1S/C4H7BrS/c1-3(5)4(2)6/h4,6H,1H2,2H3	InChIKey=KBVRENASTAUPPI-UHFFFAOYSA-N	159.37	Pred	-46.69	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	87.13	87.54	112.06	139.799	168.492	197.746	227.331	258.187	294.009	329.736	365.329	400.793	436.104	471.261
SC(C1)(CC1Br)	8688	167.064	C4H7BrS	3-bromocyclobutane-1-thiol	13	6	InChI=1S/C4H7BrS/c5-3-1-4(6)2-3/h3-4,6H,1-2H2	InChIKey=RELHDYUIJOIENX-UHFFFAOYSA-N	178.98	Pred	-20.52	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	93.751	94.21	121.423	152.126	183.921	216.359	249.176	283.29	322.389	361.4	400.295	439.059	477.674	516.14
C(C1)SC(C1Br)	8689	167.064	C4H7BrS	3-bromotetrahydrothiophene	13	6	InChI=1S/C4H7BrS/c5-4-1-2-6-3-4/h4H,1-3H2	InChIKey=OZEPBWJYTRMPSY-UHFFFAOYSA-N	172.11	Pred	-1.67	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	49.997	50.46	77.936	109.011	141.256	174.204	207.562	242.249	281.942	321.567	361.089	400.481	439.738	478.856
SC(CC=CBr)	8690	167.064	C4H7BrS	4-bromobut-3-ene-1-thiol	13	6	InChI=1S/C4H7BrS/c5-3-1-2-4-6/h1,3,6H,2,4H2	InChIKey=MTLIYRPEPVUUJQ-UHFFFAOYSA-N	185.94	Pred	-26.12	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	99.434	99.842	124.255	152.017	180.799	210.202	239.97	271.03	307.076	343.041	378.886	414.6	450.174	485.6
SC(C)(C=CBr)	8691	167.064	C4H7BrS	4-bromobut-3-ene-2-thiol	13	6	InChI=1S/C4H7BrS/c1-4(6)2-3-5/h2-4,6H,1H3	InChIKey=MSDVZPVGGNGBSW-UHFFFAOYSA-N	173.39	Pred	-37.28	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	89.704	90.12	114.99	143.132	172.261	201.982	232.057	263.408	299.744	335.989	372.111	408.102	443.946	479.645
C(Br)SC(C=C)	8692	167.064	C4H7BrS	allyl(bromomethyl)sulfane	13	6	InChI=1S/C4H7BrS/c1-2-3-6-4-5/h2H,1,3-4H2	InChIKey=CXQHHUBVXIBUIU-UHFFFAOYSA-N	165.32	Pred	-31.51	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	123.41	123.823	148.455	176.425	205.408	235.003	264.96	296.204	332.43	368.577	404.608	440.504	476.257	511.864
SC(Br)C(C1)(C1)	8693	167.064	C4H7BrS	bromo(cyclopropyl)methanethiol	13	6	InChI=1S/C4H7BrS/c5-4(6)3-1-2-3/h3-4,6H,1-2H2	InChIKey=RBYBQPHHBWTRBV-UHFFFAOYSA-N	170.47	Pred	-26.62	Pred	N		4	7	0	0	1	0	0	0	0	0	0	0	1	0	0	125.378	125.808	151.562	180.72	210.914	241.722	272.889	305.34	342.775	380.113	417.34	454.424	491.36	528.154
C[Si](C)(CBr)C	8694	167.121	C4H11BrSi	(bromomethyl)trimethylsilane	17	6	InChI=1S/C4H11BrSi/c1-6(2,3)4-5/h4H2,1-3H3	InChIKey=ACAUYCZBWABOLI-UHFFFAOYSA-N	116.5	Exp	-62.55	Pred	N		4	11	0	0	1	0	0	0	0	0	0	0	0	0	1	-101.505	-100.684	-55.345	-7.055	42.062	91.621	141.376	191.167	240.882	290.454	339.848	389.034	437.999	486.74
BrC(Cl)=C1CC1	8700	167.43	C4H4BrCl	(bromochloromethylene)cyclopropane	10	6	InChI=1S/C4H4BrCl/c5-4(6)3-1-2-3/h1-2H2	InChIKey=RNUHFRKTAUTOPL-UHFFFAOYSA-N	144.08	Pred	-29.78	Pred	N		4	4	0	0	1	1	0	0	0	0	0	0	0	0	0	186.005	186.258	202.538	220.865	239.53	258.398	277.378	296.402	315.442	334.456	353.435	372.364	391.231	410.046
BrC(Cl)C1=CC1	8701	167.43	C4H4BrCl	1-(bromochloromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4BrCl/c5-4(6)3-1-2-3/h1,4H,2H2	InChIKey=FKUARGOOFFDXRT-UHFFFAOYSA-N	148.85	Pred	-27.44	Pred	N		4	4	0	0	1	1	0	0	0	0	0	0	0	0	0	253.951	254.192	269.67	287.173	304.999	323.015	341.126	359.274	377.428	395.549	413.634	431.657	449.63	467.534
ClC(C1)=C1CBr	8702	167.43	C4H4BrCl	1-(bromomethyl)-2-chlorocycloprop-1-ene	10	6	InChI=1S/C4H4BrCl/c5-2-3-1-4(3)6/h1-2H2	InChIKey=VYNBNOREERKLNJ-UHFFFAOYSA-N	146.28	Pred	-14.43	Pred	N		4	4	0	0	1	1	0	0	0	0	0	0	0	0	0	261.449	261.692	277.277	294.917	312.895	331.08	349.381	367.73	386.092	404.434	422.729	440.973	459.17	477.307
BrCC1=CC1Cl	8703	167.43	C4H4BrCl	1-(bromomethyl)-3-chlorocycloprop-1-ene	10	6	InChI=1S/C4H4BrCl/c5-2-3-1-4(3)6/h1,4H,2H2	InChIKey=CJZOLIPIBBQGHL-UHFFFAOYSA-N	155.73	Pred	-20.06	Pred	N		4	4	0	0	1	1	0	0	0	0	0	0	0	0	0	235.774	236.009	251.338	268.709	286.411	304.3	322.292	340.323	358.354	376.358	394.32	412.224	430.071	447.848
BrC=C1CC1Cl	8704	167.43	C4H4BrCl	1-(bromomethylene)-2-chlorocyclopropane	10	6	InChI=1S/C4H4BrCl/c5-2-3-1-4(3)6/h2,4H,1H2	InChIKey=WRHZZIDTKSCIEH-UHFFFAOYSA-N	157.65	Pred	-20.95	Pred	N		4	4	0	0	1	1	0	0	0	0	0	0	0	0	0	184.758	185.01	201.156	219.367	237.921	256.675	275.539	294.45	313.367	332.264	351.117	369.916	388.667	407.351
C=C1CC1(Cl)Br	8705	167.43	C4H4BrCl	1-bromo-1-chloro-2-methylenecyclopropane	10	6	InChI=1S/C4H4BrCl/c1-3-2-4(3,5)6/h1-2H2	InChIKey=VWTNSZCHBALAAN-UHFFFAOYSA-N	125.06	Pred	-16.86	Pred	N		4	4	0	0	1	1	0	0	0	0	0	0	0	0	0	202.508	202.765	219.39	238.012	256.945	276.05	295.253	314.487	333.727	352.935	372.095	391.203	410.255	429.244
CC#CC(Cl)Br	8706	167.43	C4H4BrCl	1-bromo-1-chlorobut-2-yne	10	6	InChI=1S/C4H4BrCl/c1-2-3-4(5)6/h4H,1H3	InChIKey=RCFJPOPTIMCDKB-UHFFFAOYSA-N	153.67	Pred	9.28	Pred	N		4	4	0	0	1	1	0	0	0	0	0	0	0	0	0	181.732	181.952	196.267	212.52	229.055	245.767	262.578	279.435	296.299	313.148	329.955	346.716	363.421	380.069
C=CC=C(Cl)Br	8707	167.43	C4H4BrCl	1-bromo-1-chlorobuta-1,3-diene	10	6	InChI=1S/C4H4BrCl/c1-2-3-4(5)6/h2-3H,1H2	InChIKey=HOVRQTHWRHUURX-UHFFFAOYSA-N	135.98	Pred	-51.83	Pred	N		4	4	0	0	1	1	0	0	0	0	0	0	0	0	0	143.586	143.839	160.056	178.304	196.905	215.726	234.67	253.679	272.7	291.718	310.7	329.642	348.53	367.361
BrC(C1)=C1CCl	8708	167.43	C4H4BrCl	1-bromo-2-(chloromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4BrCl/c5-4-1-3(4)2-6/h1-2H2	InChIKey=QXNACYWYJSLXSP-UHFFFAOYSA-N	171.84	Pred	-6.97	Pred	N		4	4	0	0	1	1	0	0	0	0	0	0	0	0	0	258.643	258.891	274.768	292.686	310.937	329.398	347.961	366.578	385.2	403.803	422.362	440.868	459.321	477.712
ClC=C1CC1Br	8709	167.43	C4H4BrCl	1-bromo-2-(chloromethylene)cyclopropane	10	6	InChI=1S/C4H4BrCl/c5-4-1-3(4)2-6/h2,4H,1H2	InChIKey=CBVZZYDAQPHGQD-UHFFFAOYSA-N	143.7	Pred	-25.03	Pred	N		4	4	0	0	1	1	0	0	0	0	0	0	0	0	0	186.607	186.86	203.057	221.311	239.913	258.722	277.634	296.595	315.567	334.512	353.416	372.272	391.071	409.803
ClC(C1C)=C1Br	8710	167.43	C4H4BrCl	1-bromo-2-chloro-3-methylcycloprop-1-ene	10	6	InChI=1S/C4H4BrCl/c1-2-3(5)4(2)6/h2H,1H3	InChIKey=JLBGULKXJUEHJT-UHFFFAOYSA-N	139.8	Pred	-18.45	Pred	N		4	4	0	0	1	1	0	0	0	0	0	0	0	0	0	274.869	275.099	290.111	307.114	324.435	341.954	359.574	377.243	394.918	412.575	430.188	447.749	465.252	482.701
C=C1C(Cl)C1Br	8711	167.43	C4H4BrCl	1-bromo-2-chloro-3-methylenecyclopropane	10	6	InChI=1S/C4H4BrCl/c1-2-3(5)4(2)6/h3-4H,1H2	InChIKey=LLKBLERWLRYNSI-UHFFFAOYSA-N	142.82	Pred	-25.75	Pred	N		4	4	0	0	1	1	0	0	0	0	0	0	0	0	0	194.945	195.196	211.464	229.782	248.433	267.283	286.236	305.237	324.238	343.218	362.156	381.04	399.87	418.633
C=CC(Cl)=CBr	8712	167.43	C4H4BrCl	1-bromo-2-chlorobuta-1,3-diene	10	6	InChI=1S/C4H4BrCl/c1-2-4(6)3-5/h2-3H,1H2	InChIKey=NXDAXZLRXKBPBX-UHFFFAOYSA-N	135.98	Pred	-51.83	Pred	N		4	4	0	0	1	1	0	0	0	0	0	0	0	0	0	131.299	131.548	147.601	165.673	184.084	202.699	221.434	240.223	259.027	277.811	296.565	315.271	333.925	352.516
ClC1=C(Br)CC1	8713	167.43	C4H4BrCl	1-bromo-2-chlorocyclobut-1-ene	10	6	InChI=1S/C4H4BrCl/c5-3-1-2-4(3)6/h1-2H2	InChIKey=UBKZQUFGKCJMLZ-UHFFFAOYSA-N	148.31	Pred	-15.6	Pred	N		4	4	0	0	1	1	0	0	0	0	0	0	0	0	0	178.744	179.008	195.897	214.92	234.33	253.97	273.73	293.551	313.392	333.209	352.985	372.711	392.385	412.004
BrC1=CC1CCl	8714	167.43	C4H4BrCl	1-bromo-3-(chloromethyl)cycloprop-1-ene	10	6	InChI=1S/C4H4BrCl/c5-4-1-3(4)2-6/h1,3H,2H2	InChIKey=KNYZSOPHLIWIBN-UHFFFAOYSA-N	167.51	Pred	-16.62	Pred	N		4	4	0	0	1	1	0	0	0	0	0	0	0	0	0	261.534	261.769	277.118	294.515	312.249