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<