smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
N#CC1(c2ccccc2N)CCCC1	20154424	534577760	/nfs/dbraw/zinc/57/77/60/534577760.db2.gz	ITTDNDBQKKNEJT-UHFFFAOYSA-N	0	0	186.258	2.604	40	30		AFEBRN
C=C[C@H]1CC[C@H](C=C)[C@H](C)O1	4582689	534698785	/nfs/dbraw/zinc/69/87/85/534698785.db2.gz	MZKLBPGOWLRPRG-GUBZILKMSA-N	0	0	152.237	2.542	40	30		AFEBRN
CCC(C[C@H](C)CC)=NO	252338797	535183296	/nfs/dbraw/zinc/18/32/96/535183296.db2.gz	CBVWMGCJNPPAAR-SSDOTTSWSA-N	0	0	143.230	2.663	40	30		AFEBRN
C#Cc1ccnc2ccc(Cl)cc12	685937868	537812085	/nfs/dbraw/zinc/81/20/85/537812085.db2.gz	XWNINELXOCCMJM-UHFFFAOYSA-N	0	0	187.629	2.870	40	30		AFEBRN
C#Cc1cc(C)nc2ccc(F)cc12	685937689	537812288	/nfs/dbraw/zinc/81/22/88/537812288.db2.gz	OGSOJXNADIQTBU-UHFFFAOYSA-N	0	0	185.201	2.664	40	30		AFEBRN
C#Cc1ccnc2c(Cl)cccc12	685937687	537812451	/nfs/dbraw/zinc/81/24/51/537812451.db2.gz	OCZSZEOOBFOODO-UHFFFAOYSA-N	0	0	187.629	2.870	40	30		AFEBRN
C#Cc1cc(C)nc2ccc(C)cc12	685936836	537813311	/nfs/dbraw/zinc/81/33/11/537813311.db2.gz	AHKPBWQJBAPMFH-UHFFFAOYSA-N	0	0	181.238	2.833	40	30		AFEBRN
C#Cc1cc(C)nc2c(OC)cccc12	685937458	537813379	/nfs/dbraw/zinc/81/33/79/537813379.db2.gz	VJLZHTHSBDJGGJ-UHFFFAOYSA-N	0	0	197.237	2.533	40	30		AFEBRN
C#Cc1cc(C)nc2c(F)cccc12	685937594	537813616	/nfs/dbraw/zinc/81/36/16/537813616.db2.gz	LHNJDMSHSCQBBY-UHFFFAOYSA-N	0	0	185.201	2.664	40	30		AFEBRN
C#Cc1ccnc2c(C)cccc12	685936946	537814103	/nfs/dbraw/zinc/81/41/03/537814103.db2.gz	DFTGHYHDVVFBBK-UHFFFAOYSA-N	0	0	167.211	2.525	40	30		AFEBRN
C#Cc1cc(C)nc2c(C)cccc12	685937153	537814128	/nfs/dbraw/zinc/81/41/28/537814128.db2.gz	JZTAAPYJZDCRFB-UHFFFAOYSA-N	0	0	181.238	2.833	40	30		AFEBRN
C#Cc1cc(C)nc2ccc(OC)cc12	685936856	537814508	/nfs/dbraw/zinc/81/45/08/537814508.db2.gz	AWDNRYDWGCBIAD-UHFFFAOYSA-N	0	0	197.237	2.533	40	30		AFEBRN
Cc1ccc(C2(C#N)CC2)c(C)c1	84443240	537909647	/nfs/dbraw/zinc/90/96/47/537909647.db2.gz	ORAIBQDLBCPLBS-UHFFFAOYSA-N	0	0	171.243	2.859	40	30		AFEBRN
Cc1ccc(C)c(C2(C#N)CC2)c1	84443238	537910509	/nfs/dbraw/zinc/91/05/09/537910509.db2.gz	UABGIIGNSOQJFA-UHFFFAOYSA-N	0	0	171.243	2.859	40	30		AFEBRN
CCOc1cccc(C2(C#N)CC2)c1	238290635	538252827	/nfs/dbraw/zinc/25/28/27/538252827.db2.gz	VYFASTVKPUQXLH-UHFFFAOYSA-N	0	0	187.242	2.640	40	30		AFEBRN
CCOc1ccccc1C1(C#N)CC1	238305457	538253685	/nfs/dbraw/zinc/25/36/85/538253685.db2.gz	KMLNKDZEWOXJER-UHFFFAOYSA-N	0	0	187.242	2.640	40	30		AFEBRN
COc1ccc(CC2(C#N)CC2)cc1	118277725	573397866	/nfs/dbraw/zinc/39/78/66/573397866.db2.gz	PTLXDVHXUOZVHE-UHFFFAOYSA-N	0	0	187.242	2.541	40	30		AFEBRN
N#Cc1c(F)ccc2sccc12	238528700	573809630	/nfs/dbraw/zinc/80/96/30/573809630.db2.gz	AUSWCXUVANQJNF-UHFFFAOYSA-N	0	0	177.203	2.912	40	30		AFEBRN
N#Cc1cc(F)ccc1C1CC1	1250033204	765443350	/nfs/dbraw/zinc/44/33/50/765443350.db2.gz	WUCFTRIIJZPPES-UHFFFAOYSA-N	0	0	161.179	2.575	40	30		AFEBRN
N#Cc1cc(F)cc(C2CC2)c1	1250032137	765445219	/nfs/dbraw/zinc/44/52/19/765445219.db2.gz	AOEYNMSXIAWWRF-UHFFFAOYSA-N	0	0	161.179	2.575	40	30		AFEBRN
Cc1ccc(C#N)cc1C1CC1	1250032834	765445510	/nfs/dbraw/zinc/44/55/10/765445510.db2.gz	JYKNQMJPNPZXSW-UHFFFAOYSA-N	0	0	157.216	2.744	40	30		AFEBRN
Cc1c(C#N)cccc1C1CC1	1250035035	765448194	/nfs/dbraw/zinc/44/81/94/765448194.db2.gz	UPRGBADPAFXNLE-UHFFFAOYSA-N	0	0	157.216	2.744	40	30		AFEBRN
N#Cc1cccc(C2CC2)c1F	1250036217	765452660	/nfs/dbraw/zinc/45/26/60/765452660.db2.gz	LKHYKIDFBGYGHV-UHFFFAOYSA-N	0	0	161.179	2.575	40	30		AFEBRN
C=CC[C@@H](CCC)C(=O)OCC	34103536	1169069800	/nfs/dbraw/zinc/06/98/00/1169069800.db2.gz	XCTMFTZXTGVJHP-VIFPVBQESA-N	0	0	170.252	2.542	40	30		AFEBRN
C=CC[C@H](CCC)C(=O)OCC	34103535	1169070285	/nfs/dbraw/zinc/07/02/85/1169070285.db2.gz	XCTMFTZXTGVJHP-SECBINFHSA-N	0	0	170.252	2.542	40	30		AFEBRN
Cc1ccc(C#N)c(C2CC2)c1	82405939	1169110427	/nfs/dbraw/zinc/11/04/27/1169110427.db2.gz	QPLNAKWNBRVQES-UHFFFAOYSA-N	0	0	157.216	2.744	40	30		AFEBRN
C=CCc1ccc(F)cc1C	95902364	1169130234	/nfs/dbraw/zinc/13/02/34/1169130234.db2.gz	YHPNFMOONFGUGK-UHFFFAOYSA-N	0	0	150.196	2.863	40	30		AFEBRN
C=CCc1cc(F)ccc1F	96373576	1169132807	/nfs/dbraw/zinc/13/28/07/1169132807.db2.gz	CCRVTVOAPKZANM-UHFFFAOYSA-N	0	0	154.159	2.693	40	30		AFEBRN
C=CCCc1cc(F)ccc1OC	107679863	1169143742	/nfs/dbraw/zinc/14/37/42/1169143742.db2.gz	RLTVPKRAEURSJX-UHFFFAOYSA-N	0	0	180.222	2.953	40	30		AFEBRN
C=C1CC(OCc2ccccc2)C1	114147639	1169151049	/nfs/dbraw/zinc/15/10/49/1169151049.db2.gz	UEGQHXFPWDNFGH-UHFFFAOYSA-N	0	0	174.243	2.922	40	30		AFEBRN
C=CCCC(=C)Br	138785517	1169196166	/nfs/dbraw/zinc/19/61/66/1169196166.db2.gz	QGTLQPOCFMHFHR-UHFFFAOYSA-N	0	0	161.042	2.861	40	30		AFEBRN
C=CCc1cc(F)c(OC)cc1F	202072393	1169306650	/nfs/dbraw/zinc/30/66/50/1169306650.db2.gz	AWSPAQMKKISFQN-UHFFFAOYSA-N	0	0	184.185	2.702	40	30		AFEBRN
Cc1ccc(C2CC2)c(C#N)c1	205169414	1169317418	/nfs/dbraw/zinc/31/74/18/1169317418.db2.gz	DKPNPYOKTIOEDN-UHFFFAOYSA-N	0	0	157.216	2.744	40	30		AFEBRN
N#Cc1ccc(C2CC2)cc1F	205505408	1169319702	/nfs/dbraw/zinc/31/97/02/1169319702.db2.gz	CCUYSGXQNWOZJS-UHFFFAOYSA-N	0	0	161.179	2.575	40	30		AFEBRN
C#Cc1cccc(Br)c1F	236212715	1169419460	/nfs/dbraw/zinc/41/94/60/1169419460.db2.gz	GEEFMWZLLUAJEC-UHFFFAOYSA-N	0	0	199.022	2.570	40	30		AFEBRN
N#Cc1ccc(F)c2sccc12	238622340	1169422261	/nfs/dbraw/zinc/42/22/61/1169422261.db2.gz	GHNSNLLGHMWGNY-UHFFFAOYSA-N	0	0	177.203	2.912	40	30		AFEBRN
N#Cc1cc(F)cc2ccsc12	238615751	1169423060	/nfs/dbraw/zinc/42/30/60/1169423060.db2.gz	RDSHBCVHJCMKBP-UHFFFAOYSA-N	0	0	177.203	2.912	40	30		AFEBRN
Cc1cccc(C2(C#N)CC2)c1C	238546272	566283586	/nfs/dbraw/zinc/28/35/86/566283586.db2.gz	XXQAKAPHENOYGG-UHFFFAOYSA-N	0	0	171.243	2.859	40	30		AFEBRN
C=C(C)[C@H]1CC=C(C)C(=O)[C@H]1C	39598840	571932703	/nfs/dbraw/zinc/93/27/03/571932703.db2.gz	HDVXRNIZHQRLBD-VHSXEESVSA-N	0	0	164.248	2.734	40	30		AFEBRN
CN(C)/N=C1/C[C@H]2CC[C@]1(C)C2(C)C	36056805	572190467	/nfs/dbraw/zinc/19/04/67/572190467.db2.gz	WWWRFMZVFNRLOC-YJPCUNEESA-N	0	0	194.322	2.750	40	30		AFEBRN
N#Cc1ccc(N)c(-c2ccccc2)c1	47203522	572244361	/nfs/dbraw/zinc/24/43/61/572244361.db2.gz	IZCDVMUCQNNXCX-UHFFFAOYSA-N	0	0	194.237	2.807	40	30		AFEBRN
C#Cc1cc(F)cc(Br)c1	307456703	572510009	/nfs/dbraw/zinc/51/00/09/572510009.db2.gz	GDHUIPLPPXKXNP-UHFFFAOYSA-N	0	0	199.022	2.570	40	30		AFEBRN
C[C@@]12CC[C@@H](C/C1=N/O)[C@]2(C)CC#N	245204236	572534990	/nfs/dbraw/zinc/53/49/90/572534990.db2.gz	FGPNWCOUEXKKAK-HPANNFJZSA-N	0	0	192.262	2.557	40	30		AFEBRN
CCc1ccc(CS)cc1	49961511	572829779	/nfs/dbraw/zinc/82/97/79/572829779.db2.gz	DRNRNRPJNRQTKC-UHFFFAOYSA-N	0	0	152.262	2.679	40	30		AFEBRN
SCc1cc(-c2ccccc2)on1	57937042	572939147	/nfs/dbraw/zinc/93/91/47/572939147.db2.gz	GJAYRBJBJANKSX-UHFFFAOYSA-N	0	0	191.255	2.771	40	30		AFEBRN
C#Cc1ccc(C2(C)CC2)cc1	238241307	572995747	/nfs/dbraw/zinc/99/57/47/572995747.db2.gz	SAGKZLGLYODNOA-UHFFFAOYSA-N	0	0	156.228	2.719	40	30		AFEBRN
N#Cc1ccc(C2CC2)c(F)c1	258008061	573367279	/nfs/dbraw/zinc/36/72/79/573367279.db2.gz	MQKRQZUDSXYMDV-UHFFFAOYSA-N	0	0	161.179	2.575	40	30		AFEBRN
N#CC1(c2ccc(F)cc2F)CCC1	75933879	573733674	/nfs/dbraw/zinc/73/36/74/573733674.db2.gz	FWBCQKLSRKGVJV-UHFFFAOYSA-N	0	0	193.196	2.910	40	30		AFEBRN
Cc1cccc(C)c1C1(C#N)CC1	238508058	573766062	/nfs/dbraw/zinc/76/60/62/573766062.db2.gz	AZJQWJBOWPHCDW-UHFFFAOYSA-N	0	0	171.243	2.859	40	30		AFEBRN
N#Cc1ccc2ccsc2c1F	238555289	573887597	/nfs/dbraw/zinc/88/75/97/573887597.db2.gz	WAAOVMNGHLCVSK-UHFFFAOYSA-N	0	0	177.203	2.912	40	30		AFEBRN
CC(C)=CCC[C@H](C)CCOCC=O	1677792	574411379	/nfs/dbraw/zinc/41/13/79/574411379.db2.gz	LMETVDMCIJNNKH-LBPRGKRZSA-N	0	0	198.306	2.975	40	30	endogenous,in-man	AFEBRN
C=C(C)[C@@H]1CC[C@@H](C)C[C@H]1OC(C)=O	1320177	574411163	/nfs/dbraw/zinc/41/11/63/574411163.db2.gz	HLHIVJRLODSUCI-ADEWGFFLSA-N	0	0	196.290	2.930	40	30	endogenous,in-man	AFEBRN
CC(=O)/C(C)=C\c1ccccc1	1660013	574411374	/nfs/dbraw/zinc/41/13/74/574411374.db2.gz	BQJFBHBDOAIIGS-HJWRWDBZSA-N	0	0	160.216	2.679	40	30	endogenous,in-man	AFEBRN
CC1=CC2=CC(=O)CC[C@@H]2CC1	1850533	574411562	/nfs/dbraw/zinc/41/15/62/574411562.db2.gz	NGSXTBFUMNXJDK-VIFPVBQESA-N	0	0	162.232	2.632	40	30	endogenous,in-man	AFEBRN
CC(C)=CCC[C@@H](C)CCOCC=O	1850818	574411613	/nfs/dbraw/zinc/41/16/13/574411613.db2.gz	LMETVDMCIJNNKH-GFCCVEGCSA-N	0	0	198.306	2.975	40	30	endogenous,in-man	AFEBRN
CCCCCC[C@H](C)C=O	2036788	574411709	/nfs/dbraw/zinc/41/17/09/574411709.db2.gz	ZKPFRIDJMMOODR-VIFPVBQESA-N	0	0	142.242	2.792	40	30	endogenous,in-man	AFEBRN
CCCCCC[C@@H](C)C=O	2036787	574411712	/nfs/dbraw/zinc/41/17/12/574411712.db2.gz	ZKPFRIDJMMOODR-SECBINFHSA-N	0	0	142.242	2.792	40	30	endogenous,in-man	AFEBRN
C=C(C)CCC[C@H](C)CCO	2508248	574411850	/nfs/dbraw/zinc/41/18/50/574411850.db2.gz	JGQFVRIQXUFPAH-JTQLQIEISA-N	0	0	156.269	2.751	40	30	endogenous,in-man	AFEBRN
C=C[C@@]1(C)CCCC(C)(C)O1	2517155	574411852	/nfs/dbraw/zinc/41/18/52/574411852.db2.gz	NETOHYFTCONTDT-JTQLQIEISA-N	0	0	154.253	2.910	40	30	endogenous,in-man	AFEBRN
C=C(C)CCC[C@@H](C)CCO	3845689	574411988	/nfs/dbraw/zinc/41/19/88/574411988.db2.gz	JGQFVRIQXUFPAH-SNVBAGLBSA-N	0	0	156.269	2.751	40	30	endogenous,in-man	AFEBRN
C=C(C)[C@H]1CC[C@H](C)[C@@H](OC(C)=O)C1	4521482	574412295	/nfs/dbraw/zinc/41/22/95/574412295.db2.gz	TUSIZTVSUSBSQI-DLOVCJGASA-N	0	0	196.290	2.930	40	30	endogenous,in-man	AFEBRN
C=C(C)[C@H]1CC[C@@H](C)[C@@H](OC(C)=O)C1	4521481	574412302	/nfs/dbraw/zinc/41/23/02/574412302.db2.gz	TUSIZTVSUSBSQI-USWWRNFRSA-N	0	0	196.290	2.930	40	30	endogenous,in-man	AFEBRN
C=C[C@]1(C)CCCC(C)(C)O1	14724931	574413639	/nfs/dbraw/zinc/41/36/39/574413639.db2.gz	NETOHYFTCONTDT-SNVBAGLBSA-N	0	0	154.253	2.910	40	30	endogenous,in-man	AFEBRN
CCCCCCC/C=N\O	104251627	486918263	/nfs/dbraw/zinc/91/82/63/486918263.db2.gz	GGZXEEFQIXMFBF-HJWRWDBZSA-N	0	0	143.230	2.807	40	30		AFEBRN
CC(=O)C=C(C)Nc1ccccc1	100033873	582701225	/nfs/dbraw/zinc/70/12/25/582701225.db2.gz	JLTWHWBUKGOPLH-CMDGGOBGSA-N	0	0	175.231	2.591	40	30		AFEBRN
FC1(F)CCC(CS)CC1	757161362	582947958	/nfs/dbraw/zinc/94/79/58/582947958.db2.gz	YOGLKINOZKCUTL-UHFFFAOYSA-N	0	0	166.236	2.742	40	30		AFEBRN
CCn1nc(C)c([C@H](C)S)c1C	45168751	697620757	/nfs/dbraw/zinc/62/07/57/697620757.db2.gz	LVEIOQYKCMQPAM-QMMMGPOBSA-N	0	0	184.308	2.511	40	30		AFEBRN
N#CC[C@@H](C#N)c1ccc(Cl)cc1	41205128	136408677	/nfs/dbraw/zinc/40/86/77/136408677.db2.gz	HDKXIEAROJEEDG-VIFPVBQESA-N	0	0	190.633	2.861	40	30		AFEBRN
Cc1ccc(-n2cccc2C#N)cc1	165490	342930889	/nfs/dbraw/zinc/93/08/89/342930889.db2.gz	ASFPSMFKRRQDIX-UHFFFAOYSA-N	0	0	182.226	2.657	40	30		AFEBRN
CCCCC[C@H]1CC=CC1=O	4273485	342990075	/nfs/dbraw/zinc/99/00/75/342990075.db2.gz	JGLHBDMSJIBQQI-VIFPVBQESA-N	0	0	152.237	2.712	40	30		AFEBRN
CC1=C[C@@H](C)[C@H](/C=N/O)[C@@H](C)C1	4587586	342993044	/nfs/dbraw/zinc/99/30/44/342993044.db2.gz	FWRLPSXGBMUNQR-BXKZXQHXSA-N	0	0	167.252	2.685	40	30		AFEBRN
CC1=C[C@@H](C)[C@H](C#N)[C@H](C)C1	4770133	342995453	/nfs/dbraw/zinc/99/54/53/342995453.db2.gz	YUSPEOWVUKLLLZ-BBBLOLIVSA-N	0	0	149.237	2.748	40	30		AFEBRN
C[C@H]1[C@H]2C[C@H](C/C2=N\O)C1(C)C	4837619	342996505	/nfs/dbraw/zinc/99/65/05/342996505.db2.gz	HHZVCCHVDIVHOG-HVJKHXPISA-N	0	0	167.252	2.519	40	30		AFEBRN
CC[C@H](C#N)[C@H]1C=CCCC1	5080615	342998853	/nfs/dbraw/zinc/99/88/53/342998853.db2.gz	SSGJUMZBGPZEFP-ZJUUUORDSA-N	0	0	149.237	2.892	40	30		AFEBRN
CC/C(=N\O)c1ccc(CC)cc1	5470624	343003492	/nfs/dbraw/zinc/00/34/92/343003492.db2.gz	UYMNDQCVFCSIGB-VAWYXSNFSA-N	0	0	177.247	2.837	40	30		AFEBRN
CC1=CC(=O)C[C@@H](C(C)C)C1	5497529	343003902	/nfs/dbraw/zinc/00/39/02/343003902.db2.gz	XHJJEWBMBSQVCJ-VIFPVBQESA-N	0	0	152.237	2.568	40	30	in-vitro	AFEBRN
CC1=C2CCCC[C@H]2CCC1=O	5497483	343003921	/nfs/dbraw/zinc/00/39/21/343003921.db2.gz	BQEMOFCSORNWQA-VIFPVBQESA-N	0	0	164.248	2.856	40	30		AFEBRN
C[C@H]1CCCC(C)(C)[C@@H]1C=O	6037491	343011559	/nfs/dbraw/zinc/01/15/59/343011559.db2.gz	MPLGIGIOVUTMJA-DTWKUNHWSA-N	0	0	154.253	2.648	40	30		AFEBRN
CC[C@H]1S[C@@H](C)C/C(=N\O)[C@H]1C	12416535	343030959	/nfs/dbraw/zinc/03/09/59/343030959.db2.gz	YHVCTXUGBPVHTM-FXPHCIOLSA-N	0	0	187.308	2.757	40	30		AFEBRN
C[C@]12CCCC[C@@H]1CC(O)=C(C=O)C2	17019941	343045423	/nfs/dbraw/zinc/04/54/23/343045423.db2.gz	AHRBORAAIDVCIR-VCXMCINHSA-N	0	0	194.274	2.988	40	30		AFEBRN
Cc1cccc(C)c1OCCC#N	19430280	343055230	/nfs/dbraw/zinc/05/52/30/343055230.db2.gz	OTIYZXXJJUDYRI-UHFFFAOYSA-N	0	0	175.231	2.596	40	30		AFEBRN
CCCCCNc1ncccc1C#N	19516117	343057048	/nfs/dbraw/zinc/05/70/48/343057048.db2.gz	UQVGYTMQISOJCF-UHFFFAOYSA-N	0	0	189.262	2.555	40	30		AFEBRN
C[C@]1(C23CC4CC(CC(C4)C2)C3)CO1	39947124	343214431	/nfs/dbraw/zinc/21/44/31/343214431.db2.gz	RDBCWTRCHMASHZ-CRIDGIJHSA-N	0	0	192.302	2.992	40	30	in-vitro	AFEBRN
CCCCCCC[C@@H]1CCOC1=O	42805881	343250274	/nfs/dbraw/zinc/25/02/74/343250274.db2.gz	ABQLAMJAQZFPJI-SNVBAGLBSA-N	0	0	184.279	2.910	40	30		AFEBRN
Cc1cc(C)c2[nH]ccc2c1C#N	44713419	343268846	/nfs/dbraw/zinc/26/88/46/343268846.db2.gz	MHNFCZRCJIMEOD-UHFFFAOYSA-N	0	0	170.215	2.656	40	30	in-vitro	AFEBRN
CC1C[C@H](C)C(=NO)[C@H](C)C1	45069088	343270986	/nfs/dbraw/zinc/27/09/86/343270986.db2.gz	MJTADTZOKMBSJM-IEESLHIDSA-N	0	0	155.241	2.519	40	30		AFEBRN
Cc1cccc(-c2cncc(C#N)c2)c1	49811349	343277329	/nfs/dbraw/zinc/27/73/29/343277329.db2.gz	PHULQKGWYUPWRN-UHFFFAOYSA-N	0	0	194.237	2.929	40	30		AFEBRN
Cc1ccc(-c2cncc(C#N)c2)cc1	49811350	343277337	/nfs/dbraw/zinc/27/73/37/343277337.db2.gz	IGWMSANHQMUUGH-UHFFFAOYSA-N	0	0	194.237	2.929	40	30		AFEBRN
CC[C@@H](S)c1ccco1	54084558	343318001	/nfs/dbraw/zinc/31/80/01/343318001.db2.gz	NTXSOKRONRHBCV-SSDOTTSWSA-N	0	0	142.223	2.661	40	30		AFEBRN
CC[C@H](S)c1ccco1	54084557	343318020	/nfs/dbraw/zinc/31/80/20/343318020.db2.gz	NTXSOKRONRHBCV-ZETCQYMHSA-N	0	0	142.223	2.661	40	30		AFEBRN
Cc1cc(C#N)nc(-c2ccccc2)c1	71256501	343551837	/nfs/dbraw/zinc/55/18/37/343551837.db2.gz	BQJQGMQYNKVTDP-UHFFFAOYSA-N	0	0	194.237	2.929	40	30		AFEBRN
CCCCOc1ccc(F)cc1C#N	82522833	343605884	/nfs/dbraw/zinc/60/58/84/343605884.db2.gz	SFKNLDYLSKUFFL-UHFFFAOYSA-N	0	0	193.221	2.876	40	30		AFEBRN
CCCCCCC/C=C\CO	85432450	343644176	/nfs/dbraw/zinc/64/41/76/343644176.db2.gz	QOPYYRPCXHTOQZ-HJWRWDBZSA-N	0	0	156.269	2.895	40	30		AFEBRN
C[C@](F)(C#N)C1CCCCC1	95611806	343684403	/nfs/dbraw/zinc/68/44/03/343684403.db2.gz	YWUADQQHXGJQMF-VIFPVBQESA-N	0	0	155.216	2.818	40	30		AFEBRN
CC1(C)/C(=N/O)[C@@]2(C)CC[C@@H]1C2	101922174	343725294	/nfs/dbraw/zinc/72/52/94/343725294.db2.gz	POYGWXWGOBEMAT-SMXKXMKRSA-N	0	0	167.252	2.663	40	30		AFEBRN
CC(C)/C=C\C(=O)CC(C)C	100231319	343713285	/nfs/dbraw/zinc/71/32/85/343713285.db2.gz	CZOUKEVZSCNCAE-WAYWQWQTSA-N	0	0	154.253	2.814	40	30		AFEBRN
Cc1ccccc1-c1ccnc(C#N)c1	117576177	343772808	/nfs/dbraw/zinc/77/28/08/343772808.db2.gz	YLYFAFZLTJTVTP-UHFFFAOYSA-N	0	0	194.237	2.929	40	30		AFEBRN
C#CC(C)(C)Nc1ccccc1	1595970	166011931	/nfs/dbraw/zinc/01/19/31/166011931.db2.gz	REHYMUARMNSKGV-UHFFFAOYSA-N	0	0	159.232	2.510	40	30		AFEBRN
C#CC1(O)CCC(C(C)(C)C)CC1	1680412	166015255	/nfs/dbraw/zinc/01/52/55/166015255.db2.gz	BPCZRRZEJCLZEW-UHFFFAOYSA-N	0	0	180.291	2.587	40	30		AFEBRN
C#CCSc1nc2ccccc2o1	2471279	166031742	/nfs/dbraw/zinc/03/17/42/166031742.db2.gz	KQMNAZBTAYXPGG-UHFFFAOYSA-N	0	0	189.239	2.553	40	30		AFEBRN
C#CC[C@@](C)(O)c1ccc(Cl)cc1	34455292	166032737	/nfs/dbraw/zinc/03/27/37/166032737.db2.gz	QZVDGMCFHKNWNV-LLVKDONJSA-N	0	0	194.661	2.571	40	30		AFEBRN
C#CC[C@](C)(O)c1ccc(Cl)cc1	34455293	166034059	/nfs/dbraw/zinc/03/40/59/166034059.db2.gz	QZVDGMCFHKNWNV-NSHDSACASA-N	0	0	194.661	2.571	40	30		AFEBRN
C#CO[C@H](CC)CCCCC	5550880	166035253	/nfs/dbraw/zinc/03/52/53/166035253.db2.gz	GSUXUUBNDUVFDE-SNVBAGLBSA-N	0	0	154.253	2.953	40	30		AFEBRN
C#CO[C@@H](CC)CCCCC	1693452	166035624	/nfs/dbraw/zinc/03/56/24/166035624.db2.gz	GSUXUUBNDUVFDE-JTQLQIEISA-N	0	0	154.253	2.953	40	30		AFEBRN
C#C[C@H](O)c1ccc2ccccc2c1	34545869	166039418	/nfs/dbraw/zinc/03/94/18/166039418.db2.gz	BYAIKLOFKVUBLZ-ZDUSSCGKSA-N	0	0	182.222	2.506	40	30		AFEBRN
C#Cc1cc(F)ccc1C(F)(F)F	97436580	166040817	/nfs/dbraw/zinc/04/08/17/166040817.db2.gz	CRFQPPFJRPYXLH-UHFFFAOYSA-N	0	0	188.123	2.826	40	30		AFEBRN
C#Cc1cc(F)cc(C(F)(F)F)c1	66319041	166040901	/nfs/dbraw/zinc/04/09/01/166040901.db2.gz	ZANXWOQQDXNERQ-UHFFFAOYSA-N	0	0	188.123	2.826	40	30		AFEBRN
C#Cc1cc(C(F)(F)F)ccc1F	62665356	166041157	/nfs/dbraw/zinc/04/11/57/166041157.db2.gz	FPXHQMWSRWFGDP-UHFFFAOYSA-N	0	0	188.123	2.826	40	30		AFEBRN
C#Cc1ccc(F)cc1C(F)(F)F	66319045	166041607	/nfs/dbraw/zinc/04/16/07/166041607.db2.gz	PCWLWQPAIPPLSP-UHFFFAOYSA-N	0	0	188.123	2.826	40	30		AFEBRN
C#Cc1c(F)cccc1C(F)(F)F	84931276	166041697	/nfs/dbraw/zinc/04/16/97/166041697.db2.gz	VBTYDWITDVBZSV-UHFFFAOYSA-N	0	0	188.123	2.826	40	30		AFEBRN
C#Cc1ccc(C(F)(F)F)cc1F	66319039	166041745	/nfs/dbraw/zinc/04/17/45/166041745.db2.gz	ZRNWLVCODHSSTQ-UHFFFAOYSA-N	0	0	188.123	2.826	40	30		AFEBRN
C#Cc1ccc(Cl)c2cnccc12	19721847	166041813	/nfs/dbraw/zinc/04/18/13/166041813.db2.gz	IKLPWZOUHJLSHA-UHFFFAOYSA-N	0	0	187.629	2.870	40	30		AFEBRN
C#Cc1ccc(F)c(C(F)(F)F)c1	62605428	166041947	/nfs/dbraw/zinc/04/19/47/166041947.db2.gz	MYAWPMWHWQYGMT-UHFFFAOYSA-N	0	0	188.123	2.826	40	30		AFEBRN
C#Cc1cc(C)c2ccccc2n1	72207366	166041961	/nfs/dbraw/zinc/04/19/61/166041961.db2.gz	AWQQMHHWQQTUQR-UHFFFAOYSA-N	0	0	167.211	2.525	40	30		AFEBRN
C#Cc1ccc(C(F)(F)F)c(F)c1	97436579	166041971	/nfs/dbraw/zinc/04/19/71/166041971.db2.gz	PHSHYFFZSFXKSA-UHFFFAOYSA-N	0	0	188.123	2.826	40	30		AFEBRN
C#Cc1cccc(C(C)(C)C)c1	66319018	166042595	/nfs/dbraw/zinc/04/25/95/166042595.db2.gz	ZIYVJICPWLXLIQ-UHFFFAOYSA-N	0	0	158.244	2.965	40	30		AFEBRN
C#Cc1cccc(C(F)(F)F)c1F	97436582	166042723	/nfs/dbraw/zinc/04/27/23/166042723.db2.gz	MMSIZIFBLDTZID-UHFFFAOYSA-N	0	0	188.123	2.826	40	30		AFEBRN
C#Cc1cccc(C(F)F)c1	71790151	166042731	/nfs/dbraw/zinc/04/27/31/166042731.db2.gz	XQCMUGIHRJRSKA-UHFFFAOYSA-N	0	0	152.143	2.606	40	30		AFEBRN
C#Cc1cccc(F)c1C(F)(F)F	97436581	166042784	/nfs/dbraw/zinc/04/27/84/166042784.db2.gz	VDKRXIZSKMGQKQ-UHFFFAOYSA-N	0	0	188.123	2.826	40	30		AFEBRN
C#Cc1cccc(Cl)c1C	62605398	166042991	/nfs/dbraw/zinc/04/29/91/166042991.db2.gz	QPPTVULNPGMPAN-UHFFFAOYSA-N	0	0	150.608	2.630	40	30		AFEBRN
C#Cc1nc(C)c(C)c2ccccc12	225747382	166044173	/nfs/dbraw/zinc/04/41/73/166044173.db2.gz	SONVBFWCTNNPSS-UHFFFAOYSA-N	0	0	181.238	2.833	40	30		AFEBRN
C(=N/c1nccs1)\c1ccccc1	101670273	166045887	/nfs/dbraw/zinc/04/58/87/166045887.db2.gz	SBGSQYOYJARUKS-XYOKQWHBSA-N	0	0	188.255	2.894	40	30		AFEBRN
C(=N\c1ccccn1)\c1ccccc1	104205202	166045972	/nfs/dbraw/zinc/04/59/72/166045972.db2.gz	GFPQOWWUXFPGPU-UVTDQMKNSA-N	0	0	182.226	2.832	40	30		AFEBRN
C(=NNc1ccccc1)c1ccco1	4949546	166046765	/nfs/dbraw/zinc/04/67/65/166046765.db2.gz	GGOUAWDZZIQPLT-FMIVXFBMSA-N	0	0	186.214	2.726	40	30		AFEBRN
C(=N/c1ccccc1)\c1ccc[nH]1	102883836	166046781	/nfs/dbraw/zinc/04/67/81/166046781.db2.gz	XDLMLLMWCIBZIU-UKTHLTGXSA-N	0	0	170.215	2.765	40	30		AFEBRN
C(=NNc1ccccc1)c1cccnc1	4377918	166046912	/nfs/dbraw/zinc/04/69/12/166046912.db2.gz	NHYWOFCMLOALEI-GXDHUFHOSA-N	0	0	197.241	2.528	40	30		AFEBRN
C(=NNc1ccccc1)c1ccco1	16890837	166046931	/nfs/dbraw/zinc/04/69/31/166046931.db2.gz	GGOUAWDZZIQPLT-XFXZXTDPSA-N	0	0	186.214	2.726	40	30		AFEBRN
C(=NNc1ccccc1)c1ccccn1	4578708	166047007	/nfs/dbraw/zinc/04/70/07/166047007.db2.gz	ZVOIMYHOERDLNX-UVTDQMKNSA-N	0	0	197.241	2.528	40	30		AFEBRN
C(=N/c1ccccn1)\c1ccccc1	11535900	166047086	/nfs/dbraw/zinc/04/70/86/166047086.db2.gz	GFPQOWWUXFPGPU-GXDHUFHOSA-N	0	0	182.226	2.832	40	30		AFEBRN
C(=NNc1ccccc1)c1ccccn1	5279218	166047427	/nfs/dbraw/zinc/04/74/27/166047427.db2.gz	ZVOIMYHOERDLNX-GXDHUFHOSA-N	0	0	197.241	2.528	40	30		AFEBRN
C(=NNc1ccccc1)c1ccncc1	16488183	166047718	/nfs/dbraw/zinc/04/77/18/166047718.db2.gz	FEGGASIYSAGORL-GXDHUFHOSA-N	0	0	197.241	2.528	40	30		AFEBRN
C(=N\c1ccccc1)\c1ccc[nH]1	12495304	166047778	/nfs/dbraw/zinc/04/77/78/166047778.db2.gz	XDLMLLMWCIBZIU-LCYFTJDESA-N	0	0	170.215	2.765	40	30		AFEBRN
CC(=Cc1ccccc1)C(O)=CC=O	100412709	166048815	/nfs/dbraw/zinc/04/88/15/166048815.db2.gz	YHEWKHIJSFDSDR-QRLRYFCNSA-N	0	0	188.226	2.731	40	30		AFEBRN
CC(=Cc1ccccc1)C(O)=CC=O	100412713	166049360	/nfs/dbraw/zinc/04/93/60/166049360.db2.gz	YHEWKHIJSFDSDR-GOJKSUSPSA-N	0	0	188.226	2.731	40	30		AFEBRN
CC(=Cc1ccccc1)C(O)=CC=O	100190142	166050273	/nfs/dbraw/zinc/05/02/73/166050273.db2.gz	YHEWKHIJSFDSDR-UQGDGPGGSA-N	0	0	188.226	2.731	40	30		AFEBRN
CC(=Cc1ccccc1)C(O)=CC=O	100412716	166051168	/nfs/dbraw/zinc/05/11/68/166051168.db2.gz	YHEWKHIJSFDSDR-XBLVEGMJSA-N	0	0	188.226	2.731	40	30		AFEBRN
C/C(=N/N(C)C)c1ccc(Cl)cc1	12417467	166052350	/nfs/dbraw/zinc/05/23/50/166052350.db2.gz	BLJBSKGNLZKWHG-WQLSENKSSA-N	0	0	196.681	2.626	40	30		AFEBRN
C/C(=N/O)c1ccc2c(c1)CCCC2	100059131	166052888	/nfs/dbraw/zinc/05/28/88/166052888.db2.gz	YHTRKKWEUHAGME-LCYFTJDESA-N	0	0	189.258	2.764	40	30		AFEBRN
C/C(=[NH+]\C(C)C)c1ccccc1	43463490	166052937	/nfs/dbraw/zinc/05/29/37/166052937.db2.gz	AOXHWCPOATWTDN-ZRDIBKRKSA-N	0	0	161.248	2.904	40	30		AFEBRN
C/C(=N\N(C)C)c1ccc(Cl)cc1	5124541	166053995	/nfs/dbraw/zinc/05/39/95/166053995.db2.gz	BLJBSKGNLZKWHG-XYOKQWHBSA-N	0	0	196.681	2.626	40	30		AFEBRN
C/C(=N\O)c1ccc(C)cc1C	331276	166054624	/nfs/dbraw/zinc/05/46/24/166054624.db2.gz	RSSGOWVBFSISJN-PKNBQFBNSA-N	0	0	163.220	2.502	40	30		AFEBRN
C/C(=N/O)c1c(C)[nH]c2ccccc12	12410553	166054684	/nfs/dbraw/zinc/05/46/84/166054684.db2.gz	JRQNNJQJEYZMRG-JYRVWZFOSA-N	0	0	188.230	2.675	40	30		AFEBRN
C/C(Cc1ccccc1Cl)=N\O	100090814	166055956	/nfs/dbraw/zinc/05/59/56/166055956.db2.gz	FIGRVWMSDVXRQX-YRNVUSSQSA-N	0	0	183.638	2.733	40	30		AFEBRN
C/C(Cc1cccc(Cl)c1)=N\O	100090853	166056470	/nfs/dbraw/zinc/05/64/70/166056470.db2.gz	REEKQPIENAUPMD-YRNVUSSQSA-N	0	0	183.638	2.733	40	30		AFEBRN
C/C=C(F)/C=N/C(C)(C)C	95611784	166058691	/nfs/dbraw/zinc/05/86/91/166058691.db2.gz	VJHKJXKBXOULPL-ZPRNNRRZSA-N	0	0	143.205	2.729	40	30		AFEBRN
C/C=C(C(\C)=N/O)/c1ccccc1	4692705	166059019	/nfs/dbraw/zinc/05/90/19/166059019.db2.gz	KHJVFWLAELGGJA-GJERDQMLSA-N	0	0	175.231	2.940	40	30		AFEBRN
C/C=C1\C(=O)[C@@]2(C)CC[C@@H]1C2(C)C	4266220	166066636	/nfs/dbraw/zinc/06/66/36/166066636.db2.gz	SKKCFBLYKSFIAM-OWHYIGKESA-N	0	0	178.275	2.958	40	30		AFEBRN
C/C=C1\C(=O)[C@]2(C)CC[C@H]1C2(C)C	4266218	166067372	/nfs/dbraw/zinc/06/73/72/166067372.db2.gz	SKKCFBLYKSFIAM-ZGYDDTJLSA-N	0	0	178.275	2.958	40	30		AFEBRN
C/N=C/c1c(O)ccc2ccccc12	100361177	166073072	/nfs/dbraw/zinc/07/30/72/166073072.db2.gz	YLXTWYXVORBYHH-MDWZMJQESA-N	0	0	185.226	2.594	40	30		AFEBRN
C1CCC23CCCCC2(C1)O3	1722900	166089838	/nfs/dbraw/zinc/08/98/38/166089838.db2.gz	MGMQFOAIPNIWQH-UHFFFAOYSA-N	0	0	152.237	2.642	40	30		AFEBRN
C=C(/C=C/OCC)C(F)(F)F	19615697	166110953	/nfs/dbraw/zinc/11/09/53/166110953.db2.gz	GBDJZMNUWNFRIF-SNAWJCMRSA-N	0	0	166.142	2.655	40	30		AFEBRN
C=C(C)/C=C/[S@](=O)c1ccccc1	12417573	166111791	/nfs/dbraw/zinc/11/17/91/166111791.db2.gz	KPAFHARRCDLGAI-MMQHEFTJSA-N	0	0	192.283	2.884	40	30		AFEBRN
C=C(C)/C=C/[S@@](=O)c1ccccc1	12417570	166112623	/nfs/dbraw/zinc/11/26/23/166112623.db2.gz	KPAFHARRCDLGAI-XEHSLEBBSA-N	0	0	192.283	2.884	40	30		AFEBRN
C=C(C)/C=C\[S@@](=O)c1ccccc1	5496781	166112726	/nfs/dbraw/zinc/11/27/26/166112726.db2.gz	KPAFHARRCDLGAI-YXVBKTCISA-N	0	0	192.283	2.884	40	30		AFEBRN
C=C(C(C)C)C1CC1	1680782	166112825	/nfs/dbraw/zinc/11/28/25/166112825.db2.gz	ISMFOBHMADMIFL-UHFFFAOYSA-N	0	0	110.200	2.609	40	30		AFEBRN
C=C(C)/C=C\[S@](=O)c1ccccc1	5496782	166112841	/nfs/dbraw/zinc/11/28/41/166112841.db2.gz	KPAFHARRCDLGAI-LJTDUEICSA-N	0	0	192.283	2.884	40	30		AFEBRN
C=C(C)C(=O)N(CCCC)CCCC	2571937	166114668	/nfs/dbraw/zinc/11/46/68/166114668.db2.gz	LZMQMUZCPILQGI-UHFFFAOYSA-N	0	0	197.322	2.991	40	30		AFEBRN
C=C(C)C(=O)Oc1ccc(Cl)cc1	14593017	166115215	/nfs/dbraw/zinc/11/52/15/166115215.db2.gz	SIADNYSYTSORRE-UHFFFAOYSA-N	0	0	196.633	2.822	40	30		AFEBRN
C=C(C)C(=O)OCC(CC)CC	1608918	166115311	/nfs/dbraw/zinc/11/53/11/166115311.db2.gz	CHNGPLVDGWOPMD-UHFFFAOYSA-N	0	0	170.252	2.542	40	30		AFEBRN
C=C(C)CC/C=C\C	83333271	166116710	/nfs/dbraw/zinc/11/67/10/166116710.db2.gz	LXKRFDPUBWVICN-PLNGDYQASA-N	0	0	110.200	2.919	40	30		AFEBRN
C=C(C)CC[C@@H](OC(C)=O)C(=C)C	3132329	166116906	/nfs/dbraw/zinc/11/69/06/166116906.db2.gz	DYOVYOHBIWPENG-LLVKDONJSA-N	0	0	182.263	2.851	40	30		AFEBRN
C=C(C)CCC/C(C)=C/CO	40449502	166117087	/nfs/dbraw/zinc/11/70/87/166117087.db2.gz	RIFSGUJLMACJMI-JXMROGBWSA-N	0	0	154.253	2.671	40	30		AFEBRN
C=C(C)CCC[C@@H](C)CC=O	6036298	166117403	/nfs/dbraw/zinc/11/74/03/166117403.db2.gz	KQZAHMIZMBERJX-SNVBAGLBSA-N	0	0	154.253	2.958	40	30	biogenic,in-vitro	AFEBRN
C=C(C)CC[C@H](OC(C)=O)C(=C)C	3132328	166117666	/nfs/dbraw/zinc/11/76/66/166117666.db2.gz	DYOVYOHBIWPENG-NSHDSACASA-N	0	0	182.263	2.851	40	30		AFEBRN
C=C(C)CCC[C@H](C)CC=O	6020521	166117926	/nfs/dbraw/zinc/11/79/26/166117926.db2.gz	KQZAHMIZMBERJX-JTQLQIEISA-N	0	0	154.253	2.958	40	30		AFEBRN
C=C(C)CC(CC(=C)C)OC(C)=O	2564154	166117993	/nfs/dbraw/zinc/11/79/93/166117993.db2.gz	NAASNCRONHZOQA-UHFFFAOYSA-N	0	0	182.263	2.851	40	30		AFEBRN
C=C(C)COc1ccccc1C	2167508	166124420	/nfs/dbraw/zinc/12/44/20/166124420.db2.gz	FDZKQPOWASAWRS-UHFFFAOYSA-N	0	0	162.232	2.950	40	30		AFEBRN
C=C(C)C[C@H]1CCCCC[C@@H]1O	43658798	166124445	/nfs/dbraw/zinc/12/44/45/166124445.db2.gz	OHBFRLHOHBVTTE-MNOVXSKESA-N	0	0	168.280	2.894	40	30		AFEBRN
C=C(C)C[C@H](O)CCCCC	5783386	166124464	/nfs/dbraw/zinc/12/44/64/166124464.db2.gz	BEJVHQKILDZJPX-SNVBAGLBSA-N	0	0	156.269	2.894	40	30		AFEBRN
C=C(C)Cc1cc(F)ccc1O	2540327	166124552	/nfs/dbraw/zinc/12/45/52/166124552.db2.gz	DGYJHCWVLBBAJJ-UHFFFAOYSA-N	0	0	166.195	2.650	40	30		AFEBRN
C=C(C)C[C@@H]1CCCCC[C@H]1O	43658799	166125167	/nfs/dbraw/zinc/12/51/67/166125167.db2.gz	OHBFRLHOHBVTTE-WDEREUQCSA-N	0	0	168.280	2.894	40	30		AFEBRN
C=C(C)COc1ccc(OC)cc1	1556236	166125310	/nfs/dbraw/zinc/12/53/10/166125310.db2.gz	KGSKQHHVHRPVJG-UHFFFAOYSA-N	0	0	178.231	2.650	40	30		AFEBRN
C=C(C)C[C@H]1CCCCC[C@H]1O	43658800	166125422	/nfs/dbraw/zinc/12/54/22/166125422.db2.gz	OHBFRLHOHBVTTE-GHMZBOCLSA-N	0	0	168.280	2.894	40	30		AFEBRN
C=C(C)COc1ccc(C)cc1	1646474	166125456	/nfs/dbraw/zinc/12/54/56/166125456.db2.gz	DASHSMQYVMTAHW-UHFFFAOYSA-N	0	0	162.232	2.950	40	30		AFEBRN
C=C(C)C[C@@H]1CCCCC[C@@H]1O	43658797	166125843	/nfs/dbraw/zinc/12/58/43/166125843.db2.gz	OHBFRLHOHBVTTE-QWRGUYRKSA-N	0	0	168.280	2.894	40	30		AFEBRN
C=C(C)C[C@@H](O)CCCCC	1720478	166126195	/nfs/dbraw/zinc/12/61/95/166126195.db2.gz	BEJVHQKILDZJPX-JTQLQIEISA-N	0	0	156.269	2.894	40	30		AFEBRN
C=C(C)Cc1cc(C)ccc1O	1646475	166126219	/nfs/dbraw/zinc/12/62/19/166126219.db2.gz	IOSZRTVLGSOHFC-UHFFFAOYSA-N	0	0	162.232	2.819	40	30		AFEBRN
C=C(C)Cc1cccs1	95727340	166126986	/nfs/dbraw/zinc/12/69/86/166126986.db2.gz	YPCXWPVNRZCHLL-UHFFFAOYSA-N	0	0	138.235	2.867	40	30		AFEBRN
C=C(C)Cc1ccc(F)c(OC)c1	43502467	166127623	/nfs/dbraw/zinc/12/76/23/166127623.db2.gz	BTIPDRNOKGSMTO-UHFFFAOYSA-N	0	0	180.222	2.953	40	30		AFEBRN
C=C(C)[C@@H]1CC[C@H](C)[C@](C)(O)C1	3846254	166128158	/nfs/dbraw/zinc/12/81/58/166128158.db2.gz	WRYYGLCFICXHTD-HBNTYKKESA-N	0	0	168.280	2.750	40	30		AFEBRN
C=C(C)[C@H]1CC[C@@H](C)C[C@H]1OC(C)=O	3861405	166128296	/nfs/dbraw/zinc/12/82/96/166128296.db2.gz	HLHIVJRLODSUCI-YUSALJHKSA-N	0	0	196.290	2.930	40	30		AFEBRN
C=C(C)[C@@H]1CC[C@H](C)CC1=O	100075761	166128357	/nfs/dbraw/zinc/12/83/57/166128357.db2.gz	RMIANEGNSBUGDJ-IUCAKERBSA-N	0	0	152.237	2.568	40	30	endogenous,in-man	AFEBRN
C=C(C)[C@H]1CC=C(C)C(=NO)C1	245239495	166128396	/nfs/dbraw/zinc/12/83/96/166128396.db2.gz	JOAADLZWSUDMHZ-VIFPVBQESA-N	0	0	165.236	2.749	40	30		AFEBRN
C=C(C)[C@H]1CC[C@H](C)CC1=O	100075757	166128790	/nfs/dbraw/zinc/12/87/90/166128790.db2.gz	RMIANEGNSBUGDJ-DTWKUNHWSA-N	0	0	152.237	2.568	40	30	endogenous,in-man	AFEBRN
C=C(C)[C@H]1CC[C@H](C)C[C@H]1OC(C)=O	3861406	166128971	/nfs/dbraw/zinc/12/89/71/166128971.db2.gz	HLHIVJRLODSUCI-MVWJERBFSA-N	0	0	196.290	2.930	40	30		AFEBRN
C=C(C)[C@H]1CC[C@@H](C)[C@](C)(O)C1	3846251	166129339	/nfs/dbraw/zinc/12/93/39/166129339.db2.gz	WRYYGLCFICXHTD-OUAUKWLOSA-N	0	0	168.280	2.750	40	30		AFEBRN
C=C(C)[C@H]1CC[C@@H](C)CC1=O	100069556	166129477	/nfs/dbraw/zinc/12/94/77/166129477.db2.gz	RMIANEGNSBUGDJ-RKDXNWHRSA-N	0	0	152.237	2.568	40	30	endogenous,in-man	AFEBRN
C=C(C)[C@@H]1CC[C@@H](C)[C@@](C)(O)C1	103212086	166129535	/nfs/dbraw/zinc/12/95/35/166129535.db2.gz	WRYYGLCFICXHTD-MXWKQRLJSA-N	0	0	168.280	2.750	40	30		AFEBRN
C=C(C)[C@@H]1CC[C@@H](C)[C@](C)(O)C1	3846253	166129664	/nfs/dbraw/zinc/12/96/64/166129664.db2.gz	WRYYGLCFICXHTD-GMTAPVOTSA-N	0	0	168.280	2.750	40	30		AFEBRN
C=C(C)[C@@H]1CC[C@H](C)C[C@@H]1OC(C)=O	406967	166129730	/nfs/dbraw/zinc/12/97/30/166129730.db2.gz	HLHIVJRLODSUCI-DLOVCJGASA-N	0	0	196.290	2.930	40	30	biogenic,in-vitro	AFEBRN
C=C(C)[C@H]1CC=C(C)/C(=N\O)C1	13407863	166129762	/nfs/dbraw/zinc/12/97/62/166129762.db2.gz	JOAADLZWSUDMHZ-BLUPIXKYSA-N	0	0	165.236	2.749	40	30		AFEBRN
C=C(C)[C@@]12C[C@@H](C[C@@H]1CO)C(C)=C2C	5457260	166129836	/nfs/dbraw/zinc/12/98/36/166129836.db2.gz	MLDAJXVVSUEALX-JHJVBQTASA-N	0	0	192.302	2.917	40	30		AFEBRN
C=C(C)[C@H]1CC=C(/C=N\O)CC1	104034049	166129859	/nfs/dbraw/zinc/12/98/59/166129859.db2.gz	XCOJIVIDDFTHGB-QBQSQJOESA-N	0	0	165.236	2.749	40	30	in-vitro	AFEBRN
C=C(C)[C@H]1CC[C@H](C)[C@](C)(O)C1	3846252	166129910	/nfs/dbraw/zinc/12/99/10/166129910.db2.gz	WRYYGLCFICXHTD-GARJFASQSA-N	0	0	168.280	2.750	40	30		AFEBRN
C=C(C)[C@@H]1CC[C@@H](C)C[C@@H]1OC(C)=O	12405038	166129989	/nfs/dbraw/zinc/12/99/89/166129989.db2.gz	HLHIVJRLODSUCI-USWWRNFRSA-N	0	0	196.290	2.930	40	30	biogenic,in-vitro	AFEBRN
C=C(C)[C@@H]1CC[C@@H](C)CC1=O	100075758	166130005	/nfs/dbraw/zinc/13/00/05/166130005.db2.gz	RMIANEGNSBUGDJ-BDAKNGLRSA-N	0	0	152.237	2.568	40	30	endogenous,in-man	AFEBRN
C=C(C)[C@@H]1CC[C@H](C)[C@@](C)(O)C1	103212079	166130058	/nfs/dbraw/zinc/13/00/58/166130058.db2.gz	WRYYGLCFICXHTD-AXFHLTTASA-N	0	0	168.280	2.750	40	30		AFEBRN
C=C(C)[C@H]1CC=C(C)[C@@](C)(O)C1	3032950	166130063	/nfs/dbraw/zinc/13/00/63/166130063.db2.gz	HEQAZIVVKGWMEA-QWRGUYRKSA-N	0	0	166.264	2.670	40	30		AFEBRN
C=C(C)[C@H](C)CCC	80810451	166130117	/nfs/dbraw/zinc/13/01/17/166130117.db2.gz	LVLXQRZPKUFJJQ-MRVPVSSYSA-N	0	0	112.216	2.999	40	30		AFEBRN
C=C(C)[C@H]1CC=C(C=NO)CC1	263611420	166130198	/nfs/dbraw/zinc/13/01/98/166130198.db2.gz	XCOJIVIDDFTHGB-JTQLQIEISA-N	0	0	165.236	2.749	40	30		AFEBRN
C=C(C)[C@H]1CC=C(C)[C@](C)(O)C1	3032951	166130213	/nfs/dbraw/zinc/13/02/13/166130213.db2.gz	HEQAZIVVKGWMEA-WDEREUQCSA-N	0	0	166.264	2.670	40	30		AFEBRN
C=C(C)[C@@H]1CC[C@H](C)C[C@H]1OC(C)=O	3861407	166130278	/nfs/dbraw/zinc/13/02/78/166130278.db2.gz	HLHIVJRLODSUCI-ZMLRMANQSA-N	0	0	196.290	2.930	40	30	biogenic,in-vitro	AFEBRN
C=C(C)c1ccc(C=O)cc1	14591755	166131146	/nfs/dbraw/zinc/13/11/46/166131146.db2.gz	IRWAASJGTLXGMV-UHFFFAOYSA-N	0	0	146.189	2.532	40	30	endogenous,in-man	AFEBRN
C=C(C)c1cccc(C)c1N	34197327	166131298	/nfs/dbraw/zinc/13/12/98/166131298.db2.gz	VJTWBPYESVIFDB-UHFFFAOYSA-N	0	0	147.221	2.610	40	30		AFEBRN
C=C(C)c1cccc(C(C)=O)c1	34091808	166132247	/nfs/dbraw/zinc/13/22/47/166132247.db2.gz	CDWRSUNYLNEVTA-UHFFFAOYSA-N	0	0	160.216	2.922	40	30		AFEBRN
C=C(CC)C(C)C	1699382	166133967	/nfs/dbraw/zinc/13/39/67/166133967.db2.gz	ADHCYQWFCLQBFG-UHFFFAOYSA-N	0	0	98.189	2.609	40	30		AFEBRN
C=C(CC)CC(C)C	2600003	166134306	/nfs/dbraw/zinc/13/43/06/166134306.db2.gz	TVBQWTDYXVGWJL-UHFFFAOYSA-N	0	0	112.216	2.999	40	30		AFEBRN
C=C(CC)[C@@H](C)CC	90412206	166134338	/nfs/dbraw/zinc/13/43/38/166134338.db2.gz	YXLCVBVDFKWWRW-QMMMGPOBSA-N	0	0	112.216	2.999	40	30		AFEBRN
C=C(CC)[C@@H](C)NC(=O)OC(C)(C)C	72207787	166134360	/nfs/dbraw/zinc/13/43/60/166134360.db2.gz	WSZLQUFRDAQRMM-SECBINFHSA-N	0	0	199.294	2.866	40	30		AFEBRN
C=C(CC)[C@H](C)NC(=O)OC(C)(C)C	72207788	166134507	/nfs/dbraw/zinc/13/45/07/166134507.db2.gz	WSZLQUFRDAQRMM-VIFPVBQESA-N	0	0	199.294	2.866	40	30		AFEBRN
C=C(CC)[C@@H]1CC[C@@H](C)C[C@H]1O	34448977	166134517	/nfs/dbraw/zinc/13/45/17/166134517.db2.gz	SGKASMFEMBXOEP-DVVUODLYSA-N	0	0	168.280	2.750	40	30		AFEBRN
C=C(CC)CCC	2564067	166134660	/nfs/dbraw/zinc/13/46/60/166134660.db2.gz	TWCRBBJSQAZZQB-UHFFFAOYSA-N	0	0	98.189	2.753	40	30		AFEBRN
C=C(CC)[C@H](C)CC	2563455	166134698	/nfs/dbraw/zinc/13/46/98/166134698.db2.gz	YXLCVBVDFKWWRW-MRVPVSSYSA-N	0	0	112.216	2.999	40	30		AFEBRN
C=C(Cl)CSCCCS	5008977	166136491	/nfs/dbraw/zinc/13/64/91/166136491.db2.gz	ZKFSEZMMCGOMAH-UHFFFAOYSA-N	0	0	182.741	2.792	40	30		AFEBRN
C=C(Cl)CCCC1OCCCO1	95728617	166136721	/nfs/dbraw/zinc/13/67/21/166136721.db2.gz	OASQFLNOWUGMLU-UHFFFAOYSA-N	0	0	190.670	2.672	40	30		AFEBRN
C=C(Cl)COc1ccc(OC)cc1	1556225	166137085	/nfs/dbraw/zinc/13/70/85/166137085.db2.gz	GLLKYYQKFWVXEX-UHFFFAOYSA-N	0	0	198.649	2.827	40	30		AFEBRN
C=C(Cl)CSC1=NCCS1	5328717	166137675	/nfs/dbraw/zinc/13/76/75/166137675.db2.gz	VAYIPFLOGFKPOF-UHFFFAOYSA-N	0	0	193.724	2.575	40	30		AFEBRN
C=C(F)Cc1ccc(OC(C)=O)cc1	38234998	166138951	/nfs/dbraw/zinc/13/89/51/166138951.db2.gz	KRKDQHWZHDZUAX-UHFFFAOYSA-N	0	0	194.205	2.638	40	30		AFEBRN
C=C(SCC)/C(=N/C)SC	5718953	166140006	/nfs/dbraw/zinc/14/00/06/166140006.db2.gz	AUCOWFNFYDNBIY-FPLPWBNLSA-N	0	0	175.322	2.645	40	30		AFEBRN
C=C(c1ccccc1)C(F)F	72265664	166140044	/nfs/dbraw/zinc/14/00/44/166140044.db2.gz	RFVHKBGPIPZPOW-UHFFFAOYSA-N	0	0	154.159	2.965	40	30		AFEBRN
C=C(F)COC(=O)CCCCCC	39185332	166140398	/nfs/dbraw/zinc/14/03/98/166140398.db2.gz	ADXRARZFIJKBMB-UHFFFAOYSA-N	0	0	188.242	2.983	40	30		AFEBRN
C=C1/C(=N/OC)C[C@H]2C[C@@H]1C2(C)C	4834756	166141142	/nfs/dbraw/zinc/14/11/42/166141142.db2.gz	UFNUJHYLENNBLC-AITUUCJRSA-N	0	0	179.263	2.611	40	30		AFEBRN
C=C/C=C\CCC=C	90735680	166141620	/nfs/dbraw/zinc/14/16/20/166141620.db2.gz	ZTJHDEXGCKAXRZ-ALCCZGGFSA-N	0	0	108.184	2.695	40	30		AFEBRN
C=C1/C(=N/OC)C[C@@H]2C[C@H]1C2(C)C	4834755	166142056	/nfs/dbraw/zinc/14/20/56/166142056.db2.gz	UFNUJHYLENNBLC-SVVCOPCHSA-N	0	0	179.263	2.611	40	30		AFEBRN
C=C/C=C/CCC=C	2521607	166142145	/nfs/dbraw/zinc/14/21/45/166142145.db2.gz	ZTJHDEXGCKAXRZ-FNORWQNLSA-N	0	0	108.184	2.695	40	30		AFEBRN
C=C/C=C\c1ccc(C#N)cc1	95611663	166143062	/nfs/dbraw/zinc/14/30/62/166143062.db2.gz	QFYKYAGITJDQMX-ARJAWSKDSA-N	0	0	155.200	2.757	40	30		AFEBRN
C=C1C(=O)[C@@H](C(C)C)CC[C@@H]1C	4266493	166143733	/nfs/dbraw/zinc/14/37/33/166143733.db2.gz	IRMRWAWQVBGNMC-WCBMZHEXSA-N	0	0	166.264	2.814	40	30		AFEBRN
C=C1C(=O)[C@H](C(C)C)CC[C@@H]1C	4266497	166143770	/nfs/dbraw/zinc/14/37/70/166143770.db2.gz	IRMRWAWQVBGNMC-WPRPVWTQSA-N	0	0	166.264	2.814	40	30		AFEBRN
C=C1C(=O)[C@@]2(C)CC[C@@H]1C2(C)C	4266290	166143813	/nfs/dbraw/zinc/14/38/13/166143813.db2.gz	XWHIOJOWXZILNH-GZMMTYOYSA-N	0	0	164.248	2.568	40	30		AFEBRN
C=C1C(C)(C)[C@@H]2CC[C@@]1(C(=O)OC)C2	2455576	166144063	/nfs/dbraw/zinc/14/40/63/166144063.db2.gz	YZYWTNCQRPSUNE-BXKDBHETSA-N	0	0	194.274	2.542	40	30		AFEBRN
C=C1C(=O)[C@@H]2CC[C@H]1c1ccccc12	45027978	166144175	/nfs/dbraw/zinc/14/41/75/166144175.db2.gz	PDSSEWNZKWZIIL-BXKDBHETSA-N	0	0	184.238	2.787	40	30		AFEBRN
C=C1C(=O)[C@@H](C(C)C)CC[C@H]1C	4266492	166144207	/nfs/dbraw/zinc/14/42/07/166144207.db2.gz	IRMRWAWQVBGNMC-PSASIEDQSA-N	0	0	166.264	2.814	40	30		AFEBRN
C=C1C(=O)[C@]2(C)CC[C@H]1C2(C)C	4266291	166144468	/nfs/dbraw/zinc/14/44/68/166144468.db2.gz	XWHIOJOWXZILNH-KCJUWKMLSA-N	0	0	164.248	2.568	40	30		AFEBRN
C=C1C(=O)[C@H]2CC[C@@H]1c1ccccc12	45027979	166144811	/nfs/dbraw/zinc/14/48/11/166144811.db2.gz	PDSSEWNZKWZIIL-CABZTGNLSA-N	0	0	184.238	2.787	40	30		AFEBRN
C=C1CCC(=C)CC1	2037489	166144879	/nfs/dbraw/zinc/14/48/79/166144879.db2.gz	JPBHXVRMWGWSMX-UHFFFAOYSA-N	0	0	108.184	2.673	40	30		AFEBRN
C=C1CCC(F)(F)CC1	113192828	166144915	/nfs/dbraw/zinc/14/49/15/166144915.db2.gz	UANXQYTXUDFBKW-UHFFFAOYSA-N	0	0	132.153	2.752	40	30		AFEBRN
C=C1C(C)(C)[C@H]2CC[C@]1(C(=O)OC)C2	2455574	166145131	/nfs/dbraw/zinc/14/51/31/166145131.db2.gz	YZYWTNCQRPSUNE-CABZTGNLSA-N	0	0	194.274	2.542	40	30		AFEBRN
C=C1C(=O)[C@H](C(C)C)CC[C@H]1C	4266494	166145198	/nfs/dbraw/zinc/14/51/98/166145198.db2.gz	IRMRWAWQVBGNMC-SCZZXKLOSA-N	0	0	166.264	2.814	40	30		AFEBRN
C=C1CCCC[C@@H]1C	2507878	166146095	/nfs/dbraw/zinc/14/60/95/166146095.db2.gz	QJXCDRBHYIAFTH-QMMMGPOBSA-N	0	0	110.200	2.753	40	30		AFEBRN
C=C1CCOCC12[C@@H]1C=C[C@H]2CC1	45028056	166146798	/nfs/dbraw/zinc/14/67/98/166146798.db2.gz	QFEDJFMCGYEPKS-FOSCPWQOSA-N	0	0	176.259	2.545	40	30		AFEBRN
C=C1CC[C@@H](C(=O)OC(C)(C)C)C1	196704153	166147154	/nfs/dbraw/zinc/14/71/54/166147154.db2.gz	RMLXDKMWCCSDAJ-SECBINFHSA-N	0	0	182.263	2.684	40	30		AFEBRN
C=C1CCCC[C@H]1C	59877556	166147488	/nfs/dbraw/zinc/14/74/88/166147488.db2.gz	QJXCDRBHYIAFTH-MRVPVSSYSA-N	0	0	110.200	2.753	40	30		AFEBRN
C=C1CC[C@H](C(=O)OC(C)(C)C)C1	196704164	166147631	/nfs/dbraw/zinc/14/76/31/166147631.db2.gz	RMLXDKMWCCSDAJ-VIFPVBQESA-N	0	0	182.263	2.684	40	30		AFEBRN
C=C1C[C@H]([C@@H]2CCC(C)(C)C2)OC1=O	1567436	166148128	/nfs/dbraw/zinc/14/81/28/166148128.db2.gz	QGVDGQSAWJLGFB-NXEZZACHSA-N	0	0	194.274	2.684	40	30		AFEBRN
C=C1C[C@H](C)[C@H]2CO[C@@H](C)[C@@H]1C2	217363964	166148668	/nfs/dbraw/zinc/14/86/68/166148668.db2.gz	CHLVZIDTMFMLMP-CPOMMVLXSA-N	0	0	166.264	2.624	40	30		AFEBRN
C=C1C[C@H](C)[C@H]2CO[C@H](C)[C@@H]1C2	205689913	166148739	/nfs/dbraw/zinc/14/87/39/166148739.db2.gz	CHLVZIDTMFMLMP-AYHFEMFVSA-N	0	0	166.264	2.624	40	30		AFEBRN
C=C1C[C@@H](C)[C@H]2CO[C@@H](C)[C@@H]1C2	217363873	166148821	/nfs/dbraw/zinc/14/88/21/166148821.db2.gz	CHLVZIDTMFMLMP-APHKKCJPSA-N	0	0	166.264	2.624	40	30		AFEBRN
C=C1C[C@@H](C)[C@H]2CO[C@H](C)[C@@H]1C2	205689895	166148974	/nfs/dbraw/zinc/14/89/74/166148974.db2.gz	CHLVZIDTMFMLMP-QCNRFFRDSA-N	0	0	166.264	2.624	40	30		AFEBRN
C=C1C[C@H]([C@H]2CCC(C)(C)C2)OC1=O	1567437	166149107	/nfs/dbraw/zinc/14/91/07/166149107.db2.gz	QGVDGQSAWJLGFB-VHSXEESVSA-N	0	0	194.274	2.684	40	30		AFEBRN
C=C1C[C@@H]([C@H]2CCC(C)(C)C2)OC1=O	1567439	166149732	/nfs/dbraw/zinc/14/97/32/166149732.db2.gz	QGVDGQSAWJLGFB-UWVGGRQHSA-N	0	0	194.274	2.684	40	30		AFEBRN
C=C1C[C@@H]([C@@H]2CCC(C)(C)C2)OC1=O	1567438	166149917	/nfs/dbraw/zinc/14/99/17/166149917.db2.gz	QGVDGQSAWJLGFB-ZJUUUORDSA-N	0	0	194.274	2.684	40	30		AFEBRN
C=C1[C@H]2C[C@@]2(C(C)C)C[C@H]1OC(C)=O	5761293	166150927	/nfs/dbraw/zinc/15/09/27/166150927.db2.gz	PBWRFXQNNGSAQG-UTUOFQBUSA-N	0	0	194.274	2.540	40	30	biogenic	AFEBRN
C=C1[C@H](C)CCC[C@H]1C	83332476	166150961	/nfs/dbraw/zinc/15/09/61/166150961.db2.gz	UTQSTOKTRPNZHE-HTQZYQBOSA-N	0	0	124.227	2.999	40	30		AFEBRN
C=C1[C@@H](C)CCC[C@H]1C	2528252	166150968	/nfs/dbraw/zinc/15/09/68/166150968.db2.gz	UTQSTOKTRPNZHE-OCAPTIKFSA-N	0	0	124.227	2.999	40	30		AFEBRN
C=C1[C@@H](C)CCC[C@@H]1C	2545204	166151290	/nfs/dbraw/zinc/15/12/90/166151290.db2.gz	UTQSTOKTRPNZHE-YUMQZZPRSA-N	0	0	124.227	2.999	40	30		AFEBRN
C=C1[C@@H](O)[C@H]2CC[C@@H]1c1ccccc12	45027975	166151706	/nfs/dbraw/zinc/15/17/06/166151706.db2.gz	MNZJXKJBOYUCQG-TVYUQYBPSA-N	0	0	186.254	2.578	40	30		AFEBRN
C=C1[C@H]2CC[C@H](c3ccccc32)[C@@H]1O	45027974	166151991	/nfs/dbraw/zinc/15/19/91/166151991.db2.gz	MNZJXKJBOYUCQG-OASPWFOLSA-N	0	0	186.254	2.578	40	30		AFEBRN
C=C1N(C)c2ccc(N)cc2C1(C)C	100082220	166152028	/nfs/dbraw/zinc/15/20/28/166152028.db2.gz	WHPVQSTYFPPYCQ-UHFFFAOYSA-N	0	0	188.274	2.510	40	30	in-vitro	AFEBRN
C=CC(O)=C(CC)C(=O)CCCC	217038067	166157973	/nfs/dbraw/zinc/15/79/73/166157973.db2.gz	WWTKNXBWVSHWPC-SECBINFHSA-N	0	0	182.263	2.527	40	30		AFEBRN
C=CC(=O)OCCCCCCC	1608919	166158346	/nfs/dbraw/zinc/15/83/46/166158346.db2.gz	SCFQUKBBGYTJNC-UHFFFAOYSA-N	0	0	170.252	2.686	40	30		AFEBRN
C=CC(=O)c1c(C)cc(C)cc1C	1651953	166158847	/nfs/dbraw/zinc/15/88/47/166158847.db2.gz	IBJWXTUFSRKENY-UHFFFAOYSA-N	0	0	174.243	2.981	40	30		AFEBRN
C=CC(O)=C(CC)C(=O)CCCC	217038028	166159119	/nfs/dbraw/zinc/15/91/19/166159119.db2.gz	WWTKNXBWVSHWPC-VIFPVBQESA-N	0	0	182.263	2.527	40	30		AFEBRN
C=CC(Cl)(Cl)C(F)(F)F	2555174	166160729	/nfs/dbraw/zinc/16/07/29/166160729.db2.gz	DMYDFQPSUREAIU-UHFFFAOYSA-N	0	0	178.968	2.909	40	30		AFEBRN
C=CC/C(C)=C/C	2564165	166161057	/nfs/dbraw/zinc/16/10/57/166161057.db2.gz	JBVMSEMQJGGOFR-FNORWQNLSA-N	0	0	96.173	2.529	40	30		AFEBRN
C=CC/C=C(/C)CC	83312333	166161428	/nfs/dbraw/zinc/16/14/28/166161428.db2.gz	DOGRYWZHOBYUMD-FPLPWBNLSA-N	0	0	110.200	2.919	40	30		AFEBRN
C=CC/C(F)=C(/F)Cl	2525223	166161537	/nfs/dbraw/zinc/16/15/37/166161537.db2.gz	DNVLBCKCKFFSTP-PLNGDYQASA-N	0	0	138.544	2.909	40	30	in-vitro	AFEBRN
C=CC/C=C(\C)CC	2528325	166161712	/nfs/dbraw/zinc/16/17/12/166161712.db2.gz	DOGRYWZHOBYUMD-BQYQJAHWSA-N	0	0	110.200	2.919	40	30		AFEBRN
C=CCN=NNc1ccc(C)cc1	44075672	166161819	/nfs/dbraw/zinc/16/18/19/166161819.db2.gz	OIXBKQSMGDSGMN-UHFFFAOYSA-N	0	0	175.235	2.960	40	30		AFEBRN
C=CC1(C=C)CCCC1	71256306	166161971	/nfs/dbraw/zinc/16/19/71/166161971.db2.gz	LTHOEFVQVYPUQP-UHFFFAOYSA-N	0	0	122.211	2.919	40	30		AFEBRN
C=CC(C)(C)C(=C)C	1597071	166162244	/nfs/dbraw/zinc/16/22/44/166162244.db2.gz	OXYDHUPSYIQGAP-UHFFFAOYSA-N	0	0	110.200	2.775	40	30		AFEBRN
C=CC/C(C)=C\C	82038479	166162384	/nfs/dbraw/zinc/16/23/84/166162384.db2.gz	JBVMSEMQJGGOFR-ALCCZGGFSA-N	0	0	96.173	2.529	40	30		AFEBRN
C=CC/C=C\CCC	81914619	166162432	/nfs/dbraw/zinc/16/24/32/166162432.db2.gz	HYBLFDUGSBOMPI-FPLPWBNLSA-N	0	0	110.200	2.919	40	30		AFEBRN
C=CC(CC)CC	1699523	166162448	/nfs/dbraw/zinc/16/24/48/166162448.db2.gz	YPVPQMCSLFDIKA-UHFFFAOYSA-N	0	0	98.189	2.609	40	30		AFEBRN
C=CC(C)(CC)CC	2600012	166162481	/nfs/dbraw/zinc/16/24/81/166162481.db2.gz	PHHHEKOJKDYRIN-UHFFFAOYSA-N	0	0	112.216	2.999	40	30		AFEBRN
C=CC(C)(C)C(=O)C=C(C)C	1846548	166162722	/nfs/dbraw/zinc/16/27/22/166162722.db2.gz	OTYVBQZXUNBRTK-UHFFFAOYSA-N	0	0	152.237	2.734	40	30	biogenic,in-vitro	AFEBRN
C=CCC(C)(C)CC	2243008	166163529	/nfs/dbraw/zinc/16/35/29/166163529.db2.gz	SUJVAMIXNUAJEY-UHFFFAOYSA-N	0	0	112.216	2.999	40	30		AFEBRN
C=CCC(CC#N)CC=C	21983322	166164413	/nfs/dbraw/zinc/16/44/13/166164413.db2.gz	VULFGRFPSZDDBZ-UHFFFAOYSA-N	0	0	135.210	2.668	40	30		AFEBRN
C=CCC(F)=C(F)F	1707242	166164606	/nfs/dbraw/zinc/16/46/06/166164606.db2.gz	QWSXJTYKCBAUTM-UHFFFAOYSA-N	0	0	122.089	2.640	40	30		AFEBRN
C=CCC(C#N)(C=C)CC=C	1716787	166164732	/nfs/dbraw/zinc/16/47/32/166164732.db2.gz	XUVRJADTXREXKS-UHFFFAOYSA-N	0	0	147.221	2.835	40	30		AFEBRN
C=CCC(O)(CC=C)CCC	1696967	166165294	/nfs/dbraw/zinc/16/52/94/166165294.db2.gz	UPDFVVLBKBYBOG-UHFFFAOYSA-N	0	0	154.253	2.670	40	30		AFEBRN
C=CCC=C(C)C	1845737	166165733	/nfs/dbraw/zinc/16/57/33/166165733.db2.gz	VSQLAQKFRFTMNS-UHFFFAOYSA-N	0	0	96.173	2.529	40	30		AFEBRN
C=CCCN=C(SC)SC	1607854	166166179	/nfs/dbraw/zinc/16/61/79/166166179.db2.gz	GCQNSCZJKQYDKS-UHFFFAOYSA-N	0	0	175.322	2.645	40	30		AFEBRN
C=CCCOCc1ccccc1	13380337	166166733	/nfs/dbraw/zinc/16/67/33/166166733.db2.gz	ULKSBGIGDZIKCL-UHFFFAOYSA-N	0	0	162.232	2.779	40	30		AFEBRN
C=CCCNc1ccccc1	38972947	166167701	/nfs/dbraw/zinc/16/77/01/166167701.db2.gz	FYTQTQULTLRMFN-UHFFFAOYSA-N	0	0	147.221	2.675	40	30		AFEBRN
C=CCC[C@@H](C)CC	2032014	166169784	/nfs/dbraw/zinc/16/97/84/166169784.db2.gz	WNEYWVBECXCQRT-QMMMGPOBSA-N	0	0	112.216	2.999	40	30		AFEBRN
C=CCCc1ccc(N(C)C)cc1	39432427	166170139	/nfs/dbraw/zinc/17/01/39/166170139.db2.gz	HCGJUXUEWPIFPM-UHFFFAOYSA-N	0	0	175.275	2.871	40	30		AFEBRN
C=CCC[C@H](C)CC	1767968	166170673	/nfs/dbraw/zinc/17/06/73/166170673.db2.gz	WNEYWVBECXCQRT-MRVPVSSYSA-N	0	0	112.216	2.999	40	30		AFEBRN
C=CCN(CC=C)c1ccccc1	1689815	166174847	/nfs/dbraw/zinc/17/48/47/166174847.db2.gz	CJIPLMHXHKPZGM-UHFFFAOYSA-N	0	0	173.259	2.865	40	30		AFEBRN
C=CCNc1ccc(C)cc1	1690123	166192996	/nfs/dbraw/zinc/19/29/96/166192996.db2.gz	XXLHUDMGBJKFMJ-UHFFFAOYSA-N	0	0	147.221	2.593	40	30		AFEBRN
C=CCO/N=C(\C)c1ccccc1	5370927	166194402	/nfs/dbraw/zinc/19/44/02/166194402.db2.gz	BIZCVSUSUXOQRA-ZRDIBKRKSA-N	0	0	175.231	2.613	40	30		AFEBRN
C=CCOCCCCCC	1653869	166195474	/nfs/dbraw/zinc/19/54/74/166195474.db2.gz	SNUXIIWZWKDULZ-UHFFFAOYSA-N	0	0	142.242	2.769	40	30		AFEBRN
C=CCOC(CCC)OCC=C	1569201	166195712	/nfs/dbraw/zinc/19/57/12/166195712.db2.gz	UYSVKUWLZQFGJB-UHFFFAOYSA-N	0	0	170.252	2.518	40	30		AFEBRN
C=CCOCCSCCCC	5420818	166195867	/nfs/dbraw/zinc/19/58/67/166195867.db2.gz	QYOLHNILSUIJJB-UHFFFAOYSA-N	0	0	174.309	2.722	40	30		AFEBRN
C=CCOC(=O)c1ccc(Cl)cc1	1586484	166195877	/nfs/dbraw/zinc/19/58/77/166195877.db2.gz	BFQCHDDTURWEGT-UHFFFAOYSA-N	0	0	196.633	2.683	40	30		AFEBRN
C=CCO[C@@H](C)c1ccc(N)cc1	72209981	166196002	/nfs/dbraw/zinc/19/60/02/166196002.db2.gz	GRSHOUWFKHQKSC-VIFPVBQESA-N	0	0	177.247	2.532	40	30		AFEBRN
C=CCOC(=O)[C@H](CC)CC(C)C	2042422	166196008	/nfs/dbraw/zinc/19/60/08/166196008.db2.gz	VXHYRYVDGJHBJL-SNVBAGLBSA-N	0	0	184.279	2.788	40	30		AFEBRN
C=CCOC(OCC=C)c1ccco1	2144168	166196104	/nfs/dbraw/zinc/19/61/04/166196104.db2.gz	LCVGEOSDMGGCBQ-UHFFFAOYSA-N	0	0	194.230	2.683	40	30		AFEBRN
C=CCOc1ccccc1OCC=C	1673058	166196987	/nfs/dbraw/zinc/19/69/87/166196987.db2.gz	GZWLFCGQNCRLIN-UHFFFAOYSA-N	0	0	190.242	2.816	40	30	in-vitro	AFEBRN
C=CCOc1c(C)cc(C)cc1C#N	225291696	166197044	/nfs/dbraw/zinc/19/70/44/166197044.db2.gz	XKPADKUQAKUAOV-UHFFFAOYSA-N	0	0	187.242	2.740	40	30		AFEBRN
C=CCOc1ccc2nc(C)oc2c1	72226015	166197053	/nfs/dbraw/zinc/19/70/53/166197053.db2.gz	HNAQHKCGDRHEDT-UHFFFAOYSA-N	0	0	189.214	2.701	40	30		AFEBRN
C=CCOc1c(C)cc(C)cc1C=O	66153185	166197124	/nfs/dbraw/zinc/19/71/24/166197124.db2.gz	YSJPIKYNGXTVJV-UHFFFAOYSA-N	0	0	190.242	2.681	40	30		AFEBRN
C=CCOc1cccc(NCC)c1	216874421	166197140	/nfs/dbraw/zinc/19/71/40/166197140.db2.gz	LCDWOPWZSQNSDU-UHFFFAOYSA-N	0	0	177.247	2.683	40	30		AFEBRN
C=CCOc1c(F)cccc1F	32301990	166197145	/nfs/dbraw/zinc/19/71/45/166197145.db2.gz	XIQXUUAHYNZYRX-UHFFFAOYSA-N	0	0	170.158	2.530	40	30		AFEBRN
C=CCOc1cc(C)cc(C)c1	1556233	166197152	/nfs/dbraw/zinc/19/71/52/166197152.db2.gz	ZCWJFWKKNDSYFY-UHFFFAOYSA-N	0	0	162.232	2.868	40	30		AFEBRN
C=CCO[C@H](C)c1ccc(N)cc1	72209982	166197181	/nfs/dbraw/zinc/19/71/81/166197181.db2.gz	GRSHOUWFKHQKSC-SECBINFHSA-N	0	0	177.247	2.532	40	30		AFEBRN
C=CCOc1cc(C)cc(C)c1C=O	96526205	166197278	/nfs/dbraw/zinc/19/72/78/166197278.db2.gz	IFEPDTDHGULLJC-UHFFFAOYSA-N	0	0	190.242	2.681	40	30		AFEBRN
C=CCOc1cccc(COCC)c1	96525785	166197293	/nfs/dbraw/zinc/19/72/93/166197293.db2.gz	ZZAQVHHHEMCAIZ-UHFFFAOYSA-N	0	0	192.258	2.788	40	30		AFEBRN
C=CCOc1ccc(Cl)cc1	1556218	166197381	/nfs/dbraw/zinc/19/73/81/166197381.db2.gz	KWXDOKLIYYAHJN-UHFFFAOYSA-N	0	0	168.623	2.905	40	30	in-vitro	AFEBRN
C=CC[C@@H](C)/C=C/C	83333161	166198184	/nfs/dbraw/zinc/19/81/84/166198184.db2.gz	ITKKJSFRRSLPHX-WVXIBAHESA-N	0	0	110.200	2.775	40	30		AFEBRN
C=CCSc1ccccc1OC	38282447	166198236	/nfs/dbraw/zinc/19/82/36/166198236.db2.gz	ZDKFRXWHVPOLJJ-UHFFFAOYSA-N	0	0	180.272	2.973	40	30		AFEBRN
C=CC[C@@H](C)C(C)C	2018547	166198255	/nfs/dbraw/zinc/19/82/55/166198255.db2.gz	UFWIBUBEFUNVNI-MRVPVSSYSA-N	0	0	112.216	2.855	40	30	in-vitro	AFEBRN
C=CC[C@@H](C)CCC	2528333	166198330	/nfs/dbraw/zinc/19/83/30/166198330.db2.gz	BFGOGLKYJXQPJZ-MRVPVSSYSA-N	0	0	112.216	2.999	40	30		AFEBRN
C=CCSc1nc(C)ccc1C#N	3176771	166198581	/nfs/dbraw/zinc/19/85/81/166198581.db2.gz	VJUPNYZHAGLVJL-UHFFFAOYSA-N	0	0	190.271	2.540	40	30		AFEBRN
C=CCSc1cccc(OC)c1	34618435	166198983	/nfs/dbraw/zinc/19/89/83/166198983.db2.gz	FTTVCEWSEPSAOJ-UHFFFAOYSA-N	0	0	180.272	2.973	40	30		AFEBRN
C=CCSc1ccc2c(c1)OCO2	95738575	166199107	/nfs/dbraw/zinc/19/91/07/166199107.db2.gz	PNLPIVZLHUUBHR-UHFFFAOYSA-N	0	0	194.255	2.693	40	30		AFEBRN
C=CCSc1ccc(OC)c(N)c1	85395248	166199123	/nfs/dbraw/zinc/19/91/23/166199123.db2.gz	MLIVARUCWAKNJY-UHFFFAOYSA-N	0	0	195.287	2.556	40	30		AFEBRN
C=CC[C@@H](C)/C=C\C	83333160	166199141	/nfs/dbraw/zinc/19/91/41/166199141.db2.gz	ITKKJSFRRSLPHX-GRKOMRHMSA-N	0	0	110.200	2.775	40	30		AFEBRN
C=CCSCCCC	1587859	166199156	/nfs/dbraw/zinc/19/91/56/166199156.db2.gz	HXMYUSWENPCWFT-UHFFFAOYSA-N	0	0	130.256	2.706	40	30		AFEBRN
C=CCSCC(=O)c1ccccc1	1659988	166199182	/nfs/dbraw/zinc/19/91/82/166199182.db2.gz	QGSIJILPPJCZSZ-UHFFFAOYSA-N	0	0	192.283	2.789	40	30		AFEBRN
C=CC[C@@H](O)c1cccc(F)c1C	95731598	166199198	/nfs/dbraw/zinc/19/91/98/166199198.db2.gz	ZMTRTAZZPXGWHJ-LLVKDONJSA-N	0	0	180.222	2.744	40	30		AFEBRN
C=CC[C@@H](O)c1ccc(F)c(C)c1	15441105	166199362	/nfs/dbraw/zinc/19/93/62/166199362.db2.gz	UPBFFLVCAILDGS-LLVKDONJSA-N	0	0	180.222	2.744	40	30		AFEBRN
C=CC[C@@H](OC(C)=O)c1ccccc1	21990253	166199439	/nfs/dbraw/zinc/19/94/39/166199439.db2.gz	WBXXWMXZAMOOGM-GFCCVEGCSA-N	0	0	190.242	2.867	40	30		AFEBRN
C=CC[C@@H](O)c1ccc(F)cc1C	84887937	166199527	/nfs/dbraw/zinc/19/95/27/166199527.db2.gz	ZAPIOYYSNXOGPH-LLVKDONJSA-N	0	0	180.222	2.744	40	30		AFEBRN
C=CC[C@@H](O)c1cccc(C)c1C	83137749	166199560	/nfs/dbraw/zinc/19/95/60/166199560.db2.gz	YRQKKUXBTNFDMQ-GFCCVEGCSA-N	0	0	176.259	2.913	40	30		AFEBRN
C=CC[C@@H](O)c1ccccc1CC	83141922	166199588	/nfs/dbraw/zinc/19/95/88/166199588.db2.gz	GYBRDUKJUNSQIR-GFCCVEGCSA-N	0	0	176.259	2.859	40	30		AFEBRN
C=CC[C@@H](O)c1ccc(OC)c(C)c1	83137542	166199611	/nfs/dbraw/zinc/19/96/11/166199611.db2.gz	UKNBBJXZUYLKIU-LLVKDONJSA-N	0	0	192.258	2.613	40	30		AFEBRN
C=CC[C@@H](O)C1CCCCC1	21997083	166199628	/nfs/dbraw/zinc/19/96/28/166199628.db2.gz	MQLWBRPBWCWNPI-SNVBAGLBSA-N	0	0	154.253	2.504	40	30		AFEBRN
C=CC[C@@H](O)c1ccc(C)c(F)c1	15441099	166199667	/nfs/dbraw/zinc/19/96/67/166199667.db2.gz	VKRVXWMJSBTSNR-LLVKDONJSA-N	0	0	180.222	2.744	40	30		AFEBRN
C=CC[C@@H](O)/C=C/c1ccccc1	34075854	166199978	/nfs/dbraw/zinc/19/99/78/166199978.db2.gz	YQIKOSMMGKCOFA-BZYZDCJZSA-N	0	0	174.243	2.637	40	30		AFEBRN
C=CC[C@@H]1CCCCC[C@@H]1O	43658801	166200107	/nfs/dbraw/zinc/20/01/07/166200107.db2.gz	CKHYCTLDSDNDNT-ZJUUUORDSA-N	0	0	154.253	2.504	40	30		AFEBRN
C=CC[C@@H](O)c1ccc(F)c(F)c1	42394679	166200233	/nfs/dbraw/zinc/20/02/33/166200233.db2.gz	BGXQUUVFJPLFET-SNVBAGLBSA-N	0	0	184.185	2.574	40	30		AFEBRN
C=CC[C@@H](O)c1ccc(OCC)cc1	34565949	166200239	/nfs/dbraw/zinc/20/02/39/166200239.db2.gz	PYWJPXGNOHPSNO-GFCCVEGCSA-N	0	0	192.258	2.695	40	30		AFEBRN
C=CC[C@@H](O)c1ccc(CC)cc1	15441084	166200259	/nfs/dbraw/zinc/20/02/59/166200259.db2.gz	ZVUZZNFDJGUPJK-GFCCVEGCSA-N	0	0	176.259	2.859	40	30		AFEBRN
C=CC[C@@H](O)c1cc(C)ccc1C	83137808	166200263	/nfs/dbraw/zinc/20/02/63/166200263.db2.gz	ITPXRCPSHIPCNG-GFCCVEGCSA-N	0	0	176.259	2.913	40	30		AFEBRN
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C=CC[C@@H](O)c1cccc(C)c1	42394737	166200590	/nfs/dbraw/zinc/20/05/90/166200590.db2.gz	LUJZDTFPEDVIGN-LLVKDONJSA-N	0	0	162.232	2.605	40	30		AFEBRN
C=CC[C@@H](O)c1cc(F)cc(F)c1	43387701	166200641	/nfs/dbraw/zinc/20/06/41/166200641.db2.gz	QDVNDXUSWSDTKY-SNVBAGLBSA-N	0	0	184.185	2.574	40	30		AFEBRN
C=CC[C@@H](O)c1cc(F)ccc1C	52138876	166200704	/nfs/dbraw/zinc/20/07/04/166200704.db2.gz	IKOYORQFWXQXMT-LLVKDONJSA-N	0	0	180.222	2.744	40	30		AFEBRN
C=CC[C@@H](O)c1cc(C)cc(C)c1	15441076	166200719	/nfs/dbraw/zinc/20/07/19/166200719.db2.gz	ONIRIVZVMDNXGK-GFCCVEGCSA-N	0	0	176.259	2.913	40	30		AFEBRN
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C=CC[C@H](O)c1ccc(C)cc1C	83141917	166203179	/nfs/dbraw/zinc/20/31/79/166203179.db2.gz	KMBLPRDTEYZJEC-LBPRGKRZSA-N	0	0	176.259	2.913	40	30		AFEBRN
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C=CC[C@H](O)c1ccc(F)c(F)c1	42394676	166203402	/nfs/dbraw/zinc/20/34/02/166203402.db2.gz	BGXQUUVFJPLFET-JTQLQIEISA-N	0	0	184.185	2.574	40	30		AFEBRN
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C=CC[C@H](O)c1cc(F)cc(F)c1	43387699	166203701	/nfs/dbraw/zinc/20/37/01/166203701.db2.gz	QDVNDXUSWSDTKY-JTQLQIEISA-N	0	0	184.185	2.574	40	30		AFEBRN
C=CC[C@H](O)c1cc(C)ccc1C	83137810	166203708	/nfs/dbraw/zinc/20/37/08/166203708.db2.gz	ITPXRCPSHIPCNG-LBPRGKRZSA-N	0	0	176.259	2.913	40	30		AFEBRN
C=CC[C@H](O)c1cccc(C)c1	21997065	166203740	/nfs/dbraw/zinc/20/37/40/166203740.db2.gz	LUJZDTFPEDVIGN-NSHDSACASA-N	0	0	162.232	2.605	40	30		AFEBRN
C=CC[C@H](O)c1ccc(OC)c(C)c1	83137545	166203773	/nfs/dbraw/zinc/20/37/73/166203773.db2.gz	UKNBBJXZUYLKIU-NSHDSACASA-N	0	0	192.258	2.613	40	30		AFEBRN
C=CC[C@H](O)C1CCCCC1	21997080	166203792	/nfs/dbraw/zinc/20/37/92/166203792.db2.gz	MQLWBRPBWCWNPI-JTQLQIEISA-N	0	0	154.253	2.504	40	30		AFEBRN
C=CC[C@H](O)c1ccc(C)c(C)c1	15441069	166203798	/nfs/dbraw/zinc/20/37/98/166203798.db2.gz	MMAWMMNRFHGPPW-LBPRGKRZSA-N	0	0	176.259	2.913	40	30		AFEBRN
C=CC[C@H](O)c1ccc(F)cc1C	84887940	166203808	/nfs/dbraw/zinc/20/38/08/166203808.db2.gz	ZAPIOYYSNXOGPH-NSHDSACASA-N	0	0	180.222	2.744	40	30		AFEBRN
C=CC[C@H](O)c1cc(C)cc(C)c1	15441074	166203846	/nfs/dbraw/zinc/20/38/46/166203846.db2.gz	ONIRIVZVMDNXGK-LBPRGKRZSA-N	0	0	176.259	2.913	40	30		AFEBRN
C=CC[C@H](O)/C=C/c1ccccc1	21990502	166203921	/nfs/dbraw/zinc/20/39/21/166203921.db2.gz	YQIKOSMMGKCOFA-VMPCVLLUSA-N	0	0	174.243	2.637	40	30		AFEBRN
C=CC[C@H](O)c1ccc(OC)cc1C	95731533	166203946	/nfs/dbraw/zinc/20/39/46/166203946.db2.gz	CFUIBYMJMFFJGX-LBPRGKRZSA-N	0	0	192.258	2.613	40	30		AFEBRN
C=CC[C@H](O)c1ccc(OCC)cc1	83137687	166204023	/nfs/dbraw/zinc/20/40/23/166204023.db2.gz	PYWJPXGNOHPSNO-LBPRGKRZSA-N	0	0	192.258	2.695	40	30		AFEBRN
C=CC[C@H](O)c1ccc(C)c(F)c1	15441096	166204026	/nfs/dbraw/zinc/20/40/26/166204026.db2.gz	VKRVXWMJSBTSNR-NSHDSACASA-N	0	0	180.222	2.744	40	30		AFEBRN
C=CC[C@H](O)c1cc(F)ccc1C	52138878	166204039	/nfs/dbraw/zinc/20/40/39/166204039.db2.gz	IKOYORQFWXQXMT-NSHDSACASA-N	0	0	180.222	2.744	40	30		AFEBRN
C=CC[C@H](O)c1cccc(F)c1C	95731601	166204735	/nfs/dbraw/zinc/20/47/35/166204735.db2.gz	ZMTRTAZZPXGWHJ-NSHDSACASA-N	0	0	180.222	2.744	40	30		AFEBRN
C=CC[C@]1(C#N)C[C@@H]2C=C[C@H]1C2	4921483	166204803	/nfs/dbraw/zinc/20/48/03/166204803.db2.gz	NIIOXSCKCHMHFA-OUAUKWLOSA-N	0	0	159.232	2.668	40	30		AFEBRN
C=CC[C@H](OC(C)=O)c1ccccc1	21990250	166204899	/nfs/dbraw/zinc/20/48/99/166204899.db2.gz	WBXXWMXZAMOOGM-LBPRGKRZSA-N	0	0	190.242	2.867	40	30		AFEBRN
C=CC[C@H]1CCCCC[C@H]1O	43658804	166205136	/nfs/dbraw/zinc/20/51/36/166205136.db2.gz	CKHYCTLDSDNDNT-VHSXEESVSA-N	0	0	154.253	2.504	40	30		AFEBRN
C=CC[C@H]1CCCCC[C@@H]1O	43658802	166205276	/nfs/dbraw/zinc/20/52/76/166205276.db2.gz	CKHYCTLDSDNDNT-UWVGGRQHSA-N	0	0	154.253	2.504	40	30		AFEBRN
C=CC[C@H](O)c1ccccc1CC	83141925	166205827	/nfs/dbraw/zinc/20/58/27/166205827.db2.gz	GYBRDUKJUNSQIR-LBPRGKRZSA-N	0	0	176.259	2.859	40	30		AFEBRN
C=CCc1ccc(C)s1	43505155	166206165	/nfs/dbraw/zinc/20/61/65/166206165.db2.gz	QFNLJQZPCWTEOE-UHFFFAOYSA-N	0	0	138.235	2.785	40	30		AFEBRN
C=CCc1ccc(F)c(OC)c1	43505126	166206448	/nfs/dbraw/zinc/20/64/48/166206448.db2.gz	XKPQVWCTFBQYBK-UHFFFAOYSA-N	0	0	166.195	2.563	40	30		AFEBRN
C=CCc1ccc(F)cc1OC	43505125	166206676	/nfs/dbraw/zinc/20/66/76/166206676.db2.gz	FRUPJLPELMCLGQ-UHFFFAOYSA-N	0	0	166.195	2.563	40	30		AFEBRN
C=CCc1cc(F)cc(OCC)c1	95731773	166206903	/nfs/dbraw/zinc/20/69/03/166206903.db2.gz	RCWNIKBRRVJZCI-UHFFFAOYSA-N	0	0	180.222	2.953	40	30		AFEBRN
C=CCc1ccc(OC)c(OCC)c1	95731777	166206919	/nfs/dbraw/zinc/20/69/19/166206919.db2.gz	GDTCIJLPNCAUKI-UHFFFAOYSA-N	0	0	192.258	2.822	40	30		AFEBRN
C=CCc1c(C)ccc(C)c1O	1690097	166206971	/nfs/dbraw/zinc/20/69/71/166206971.db2.gz	OPXKDTAJJMNIHI-UHFFFAOYSA-N	0	0	162.232	2.738	40	30		AFEBRN
C=CCc1cc(F)c(OC)c(F)c1	43505094	166206976	/nfs/dbraw/zinc/20/69/76/166206976.db2.gz	CPUUOIALSCPYBE-UHFFFAOYSA-N	0	0	184.185	2.702	40	30		AFEBRN
C=CCc1ccc(C)c(C)c1O	1690098	166207020	/nfs/dbraw/zinc/20/70/20/166207020.db2.gz	BMHMDKVVRCUCAS-UHFFFAOYSA-N	0	0	162.232	2.738	40	30		AFEBRN
C=CCc1cc(O)c(CC=C)cc1O	160483	166207055	/nfs/dbraw/zinc/20/70/55/166207055.db2.gz	ZBWLFAIFBZLNJB-UHFFFAOYSA-N	0	0	190.242	2.555	40	30		AFEBRN
C=CCc1cc(C)cc(C)c1N	199746686	166207067	/nfs/dbraw/zinc/20/70/67/166207067.db2.gz	AWXIDODOHMKKNO-UHFFFAOYSA-N	0	0	161.248	2.614	40	30		AFEBRN
C=CCc1cc(F)cc(F)c1OC	43505093	166207127	/nfs/dbraw/zinc/20/71/27/166207127.db2.gz	IBMPHYQFLBWGME-UHFFFAOYSA-N	0	0	184.185	2.702	40	30		AFEBRN
C=CCc1ccc(F)cc1OCC	95730435	166207142	/nfs/dbraw/zinc/20/71/42/166207142.db2.gz	AVZYDYQRGUDXMU-UHFFFAOYSA-N	0	0	180.222	2.953	40	30		AFEBRN
C=CCc1ccc(F)c(OCC)c1	95731770	166207150	/nfs/dbraw/zinc/20/71/50/166207150.db2.gz	HZLGMYORQFJBEV-UHFFFAOYSA-N	0	0	180.222	2.953	40	30		AFEBRN
C=CCc1cc(F)c(F)c(OC)c1	43505092	166207172	/nfs/dbraw/zinc/20/71/72/166207172.db2.gz	OSCWKXTUDMWJSE-UHFFFAOYSA-N	0	0	184.185	2.702	40	30		AFEBRN
C=CCc1cc(Cl)cc(C=O)c1O	216778353	166207178	/nfs/dbraw/zinc/20/71/78/166207178.db2.gz	QSAHTSPSVHISTE-UHFFFAOYSA-N	0	0	196.633	2.587	40	30		AFEBRN
C=CCc1ccc(C(OC)OC)cc1	43505101	166207214	/nfs/dbraw/zinc/20/72/14/166207214.db2.gz	SPCBFCIRRVHCOQ-UHFFFAOYSA-N	0	0	192.258	2.707	40	30		AFEBRN
C=CCc1cc(C)cc(Cl)c1N	199746954	166207220	/nfs/dbraw/zinc/20/72/20/166207220.db2.gz	KQYXGINPOSRNCQ-UHFFFAOYSA-N	0	0	181.666	2.959	40	30		AFEBRN
C=CCc1cc(F)ccc1OCC	95731751	166207242	/nfs/dbraw/zinc/20/72/42/166207242.db2.gz	IYNVWXBCEOJUNE-UHFFFAOYSA-N	0	0	180.222	2.953	40	30		AFEBRN
C=CCc1c(O)ccc2ncccc12	85399865	166207264	/nfs/dbraw/zinc/20/72/64/166207264.db2.gz	NGWBTLGAEMQEQE-UHFFFAOYSA-N	0	0	185.226	2.669	40	30		AFEBRN
C=CCc1ccc(COC)cc1	43505137	166207282	/nfs/dbraw/zinc/20/72/82/166207282.db2.gz	NFTQVNPUBDRRGG-UHFFFAOYSA-N	0	0	162.232	2.562	40	30		AFEBRN
C=CCc1ccc2cccnc2c1O	5260692	166208093	/nfs/dbraw/zinc/20/80/93/166208093.db2.gz	QDPZZFJBSANDES-UHFFFAOYSA-N	0	0	185.226	2.669	40	30		AFEBRN
C=CCn1cc(C#N)c2ccccc21	62702015	166208160	/nfs/dbraw/zinc/20/81/60/166208160.db2.gz	VBPKBZRNDIHUCK-UHFFFAOYSA-N	0	0	182.226	2.699	40	30		AFEBRN
C=CCn1c(C#N)ccc1CC(C)C	226023195	166208165	/nfs/dbraw/zinc/20/81/65/166208165.db2.gz	WNANEXXUMSWAKN-UHFFFAOYSA-N	0	0	188.274	2.744	40	30		AFEBRN
C=CCc1cccc(CC=C)c1O	1689812	166208200	/nfs/dbraw/zinc/20/82/00/166208200.db2.gz	RMXNSQWYMVTLEU-UHFFFAOYSA-N	0	0	174.243	2.849	40	30		AFEBRN
C=CCc1cccc(CC)c1	95631355	166208205	/nfs/dbraw/zinc/20/82/05/166208205.db2.gz	LJGANTRWGSYYBK-UHFFFAOYSA-N	0	0	146.233	2.978	40	30		AFEBRN
C=CCc1ccc(OCC)c(F)c1	95730445	166208234	/nfs/dbraw/zinc/20/82/34/166208234.db2.gz	ZAFLVPIQXPFLGV-UHFFFAOYSA-N	0	0	180.222	2.953	40	30		AFEBRN
C=CCn1c(CO)ccc1CCCC	226026915	166208329	/nfs/dbraw/zinc/20/83/29/166208329.db2.gz	LCFFDLBSUCVLQN-UHFFFAOYSA-N	0	0	193.290	2.509	40	30		AFEBRN
C=CCn1c(C#N)ccc1CCCC	226026924	166208357	/nfs/dbraw/zinc/20/83/57/166208357.db2.gz	CZWUCJCGRBWOIH-UHFFFAOYSA-N	0	0	188.274	2.888	40	30		AFEBRN
C=CCn1cc(C(C)(C)C)cc1C#N	78404901	166208374	/nfs/dbraw/zinc/20/83/74/166208374.db2.gz	HRDWHTCCQAMLEE-UHFFFAOYSA-N	0	0	188.274	2.843	40	30		AFEBRN
C=CCc1cccc(OCC)c1	43505118	166208412	/nfs/dbraw/zinc/20/84/12/166208412.db2.gz	UDFXQWLVBPLASH-UHFFFAOYSA-N	0	0	162.232	2.814	40	30		AFEBRN
C=CCn1cc(C(C)C)cc1C#N	78404772	166208423	/nfs/dbraw/zinc/20/84/23/166208423.db2.gz	BHLYENUPXBYTRG-UHFFFAOYSA-N	0	0	174.247	2.669	40	30		AFEBRN
C=CCc1cccc(Cl)c1O	1576885	166208446	/nfs/dbraw/zinc/20/84/46/166208446.db2.gz	UPEBXJHGPMUFKU-UHFFFAOYSA-N	0	0	168.623	2.774	40	30		AFEBRN
C=CCn1c(C=O)ccc1CC(C)C	226023168	166208496	/nfs/dbraw/zinc/20/84/96/166208496.db2.gz	YCXRBARYDLNDCK-UHFFFAOYSA-N	0	0	191.274	2.685	40	30		AFEBRN
C=CCc1cccc(F)c1OC	95631362	166208534	/nfs/dbraw/zinc/20/85/34/166208534.db2.gz	WQZCSJIUZSTKJY-UHFFFAOYSA-N	0	0	166.195	2.563	40	30		AFEBRN
C=CCn1cc(C(C)C)cc1C=O	78404739	166208550	/nfs/dbraw/zinc/20/85/50/166208550.db2.gz	LRPWKMMMVBXECS-UHFFFAOYSA-N	0	0	177.247	2.610	40	30		AFEBRN
C=CCn1c(C=O)ccc1CCCC	218009584	166208553	/nfs/dbraw/zinc/20/85/53/166208553.db2.gz	WNBISZHYGMVMMV-UHFFFAOYSA-N	0	0	191.274	2.829	40	30		AFEBRN
C=CCn1ccc2c1CCCC2	254286901	166208570	/nfs/dbraw/zinc/20/85/70/166208570.db2.gz	RRSBDNVBXGZKBA-UHFFFAOYSA-N	0	0	161.248	2.553	40	30		AFEBRN
C=CCn1cc(C(C)(C)C)cc1C=O	78404862	166208859	/nfs/dbraw/zinc/20/88/59/166208859.db2.gz	ZQIONAHHCYORNA-UHFFFAOYSA-N	0	0	191.274	2.784	40	30		AFEBRN
C=CO/N=C(\C)c1cccs1	5370850	166209778	/nfs/dbraw/zinc/20/97/78/166209778.db2.gz	JTJBKPLDZQREFH-VQHVLOKHSA-N	0	0	167.233	2.632	40	30		AFEBRN
C=CO/N=C(\C)c1ccccc1	5370839	166209925	/nfs/dbraw/zinc/20/99/25/166209925.db2.gz	ZJFBQKLBKPAJGF-PKNBQFBNSA-N	0	0	161.204	2.571	40	30		AFEBRN
C=CCn1ccc2ccccc21	5194063	166210860	/nfs/dbraw/zinc/21/08/60/166210860.db2.gz	HVTZRDOAWZPREA-UHFFFAOYSA-N	0	0	157.216	2.827	40	30		AFEBRN
C=C[C@@H](C)CC(C)C	2528310	166212552	/nfs/dbraw/zinc/21/25/52/166212552.db2.gz	FEZKAPRRVNNJTK-MRVPVSSYSA-N	0	0	112.216	2.855	40	30		AFEBRN
C=C[C@@H](C)c1ccccc1	81195073	166212917	/nfs/dbraw/zinc/21/29/17/166212917.db2.gz	CHPXLAPHLQIKCA-SECBINFHSA-N	0	0	132.206	2.976	40	30		AFEBRN
C=C[C@@H](C)S[C@H](C)C=C	95877987	166212940	/nfs/dbraw/zinc/21/29/40/166212940.db2.gz	KWASXKMRCQKZAF-HTQZYQBOSA-N	0	0	142.267	2.869	40	30		AFEBRN
C=C[C@@H](C)[C@@H](O)CCc1ccccc1	5528840	166212974	/nfs/dbraw/zinc/21/29/74/166212974.db2.gz	PXGZVEMZSFQBCV-YPMHNXCESA-N	0	0	190.286	2.802	40	30		AFEBRN
C=C[C@@H](C)CC(=O)CC(C)C	5360024	166213028	/nfs/dbraw/zinc/21/30/28/166213028.db2.gz	VUSBHGLIAQXBSW-SECBINFHSA-N	0	0	154.253	2.814	40	30	in-vitro	AFEBRN
C=C[C@@H](C)CCCC	2037579	166213046	/nfs/dbraw/zinc/21/30/46/166213046.db2.gz	QDMFTFWKTYXBIW-MRVPVSSYSA-N	0	0	112.216	2.999	40	30		AFEBRN
C=C[C@@H](C)C/C=C/C	1682823	166213100	/nfs/dbraw/zinc/21/31/00/166213100.db2.gz	QIWJMWAOAINRPL-YZCDNWJKSA-N	0	0	110.200	2.775	40	30		AFEBRN
C=C[C@@H](C)[C@H](O)CCc1ccccc1	5528838	166213153	/nfs/dbraw/zinc/21/31/53/166213153.db2.gz	PXGZVEMZSFQBCV-DGCLKSJQSA-N	0	0	190.286	2.802	40	30		AFEBRN
C=C[C@@H](C)C/C=C\C	83333242	166213169	/nfs/dbraw/zinc/21/31/69/166213169.db2.gz	QIWJMWAOAINRPL-RZAAKKIOSA-N	0	0	110.200	2.775	40	30		AFEBRN
C=C[C@@H](C)[C@H](O)c1ccccc1	5370719	166213327	/nfs/dbraw/zinc/21/33/27/166213327.db2.gz	DLSYQCLRLSWCDC-KOLCDFICSA-N	0	0	162.232	2.542	40	30		AFEBRN
C=C[C@@H]1CC[C@H](C=C)O[C@@H]1C	4582687	166215351	/nfs/dbraw/zinc/21/53/51/166215351.db2.gz	MZKLBPGOWLRPRG-BBBLOLIVSA-N	0	0	152.237	2.542	40	30		AFEBRN
C=C[C@@H]1Cc2ccccc21	68568765	166216244	/nfs/dbraw/zinc/21/62/44/166216244.db2.gz	OOVQLEHBRDIXDZ-MRVPVSSYSA-N	0	0	130.190	2.512	40	30		AFEBRN
C=C[C@@]1(O)C[C@@H](C(C)C)CC[C@@H]1C	3846043	166216567	/nfs/dbraw/zinc/21/65/67/166216567.db2.gz	IOMIBDMBFPJMKN-SDDRHHMPSA-N	0	0	182.307	2.996	40	30		AFEBRN
C=C[C@H](C)S[C@@H](C)C=C	95877983	166216632	/nfs/dbraw/zinc/21/66/32/166216632.db2.gz	KWASXKMRCQKZAF-YUMQZZPRSA-N	0	0	142.267	2.869	40	30		AFEBRN
C=C[C@@]1(OC)C[C@@H]2C=C[C@H]3C=C[C@H]1[C@@H]32	45070803	166216812	/nfs/dbraw/zinc/21/68/12/166216812.db2.gz	BKQBARZJSFPMTA-PJSNJIKXSA-N	0	0	188.270	2.566	40	30		AFEBRN
C=C[C@@]1(O)C[C@H](C(C)C)CC[C@H]1C	3846044	166216881	/nfs/dbraw/zinc/21/68/81/166216881.db2.gz	IOMIBDMBFPJMKN-IJLUTSLNSA-N	0	0	182.307	2.996	40	30		AFEBRN
C=C[C@H](C)CC(C)C	91365356	166217036	/nfs/dbraw/zinc/21/70/36/166217036.db2.gz	FEZKAPRRVNNJTK-QMMMGPOBSA-N	0	0	112.216	2.855	40	30		AFEBRN
C=C[C@H](C)S[C@H](C)C=C	95877985	166217168	/nfs/dbraw/zinc/21/71/68/166217168.db2.gz	KWASXKMRCQKZAF-OCAPTIKFSA-N	0	0	142.267	2.869	40	30		AFEBRN
C=C[C@@]1(OC)C[C@H]2C=C[C@H]3C=C[C@H]1[C@@H]32	45070807	166217316	/nfs/dbraw/zinc/21/73/16/166217316.db2.gz	BKQBARZJSFPMTA-FPYNETTCSA-N	0	0	188.270	2.566	40	30		AFEBRN
C=C[C@H](C)CC(=O)CC(C)C	5360001	166217707	/nfs/dbraw/zinc/21/77/07/166217707.db2.gz	VUSBHGLIAQXBSW-VIFPVBQESA-N	0	0	154.253	2.814	40	30	in-vitro	AFEBRN
C=C[C@H](C)C/C=C/C	1682821	166217715	/nfs/dbraw/zinc/21/77/15/166217715.db2.gz	QIWJMWAOAINRPL-JQTRYQTASA-N	0	0	110.200	2.775	40	30		AFEBRN
C=C[C@@]1(O)C[C@H](C(C)C)CC[C@@H]1C	3846045	166217822	/nfs/dbraw/zinc/21/78/22/166217822.db2.gz	IOMIBDMBFPJMKN-QJPTWQEYSA-N	0	0	182.307	2.996	40	30		AFEBRN
C=C[C@H](C)[C@@H](O)CCc1ccccc1	5527823	166217894	/nfs/dbraw/zinc/21/78/94/166217894.db2.gz	PXGZVEMZSFQBCV-AAEUAGOBSA-N	0	0	190.286	2.802	40	30		AFEBRN
C=C[C@H](C)C/C=C\C	83333240	166218057	/nfs/dbraw/zinc/21/80/57/166218057.db2.gz	QIWJMWAOAINRPL-HORMHSFOSA-N	0	0	110.200	2.775	40	30		AFEBRN
C=C[C@@]1(O)C[C@@H](C(C)C)CC[C@H]1C	3846042	166218074	/nfs/dbraw/zinc/21/80/74/166218074.db2.gz	IOMIBDMBFPJMKN-GRYCIOLGSA-N	0	0	182.307	2.996	40	30		AFEBRN
C=C[C@H](C)CCCC	2037578	166218098	/nfs/dbraw/zinc/21/80/98/166218098.db2.gz	QDMFTFWKTYXBIW-QMMMGPOBSA-N	0	0	112.216	2.999	40	30		AFEBRN
C=C[C@H](C)c1ccccc1	1711936	166219903	/nfs/dbraw/zinc/21/99/03/166219903.db2.gz	CHPXLAPHLQIKCA-VIFPVBQESA-N	0	0	132.206	2.976	40	30		AFEBRN
C=C[C@H](C)[C@H](O)c1ccccc1	5368199	166219959	/nfs/dbraw/zinc/21/99/59/166219959.db2.gz	DLSYQCLRLSWCDC-ONGXEEELSA-N	0	0	162.232	2.542	40	30		AFEBRN
C=C[C@H](C)[C@H](O)CCc1ccccc1	5527821	166219992	/nfs/dbraw/zinc/21/99/92/166219992.db2.gz	PXGZVEMZSFQBCV-WCQYABFASA-N	0	0	190.286	2.802	40	30		AFEBRN
C=C[C@H]1CC[C@H](C=C)[C@@H](C)O1	2170379	166220848	/nfs/dbraw/zinc/22/08/48/166220848.db2.gz	MZKLBPGOWLRPRG-UTLUCORTSA-N	0	0	152.237	2.542	40	30		AFEBRN
C=C[C@H]1Cc2ccccc21	68568766	166221227	/nfs/dbraw/zinc/22/12/27/166221227.db2.gz	OOVQLEHBRDIXDZ-QMMMGPOBSA-N	0	0	130.190	2.512	40	30		AFEBRN
C=C[C@]1(OC)C[C@@H]2C=C[C@H]3C=C[C@H]1[C@@H]32	45070805	166221651	/nfs/dbraw/zinc/22/16/51/166221651.db2.gz	BKQBARZJSFPMTA-VLJOUNFMSA-N	0	0	188.270	2.566	40	30		AFEBRN
C=C[S@@](=O)CCCCCCC	104161623	166221654	/nfs/dbraw/zinc/22/16/54/166221654.db2.gz	PDEZYDKEXRQBQG-NSHDSACASA-N	0	0	174.309	2.849	40	30		AFEBRN
C=C[C@]1(O)C[C@H](C(C)C)CC[C@H]1C	245239397	166221717	/nfs/dbraw/zinc/22/17/17/166221717.db2.gz	IOMIBDMBFPJMKN-UTUOFQBUSA-N	0	0	182.307	2.996	40	30		AFEBRN
C=C[C@]1(O)C[C@@H](C(C)C)CC[C@@H]1C	103211645	166221907	/nfs/dbraw/zinc/22/19/07/166221907.db2.gz	IOMIBDMBFPJMKN-SRVKXCTJSA-N	0	0	182.307	2.996	40	30		AFEBRN
C=C[S@](=O)CCCCCCC	104161620	166221915	/nfs/dbraw/zinc/22/19/15/166221915.db2.gz	PDEZYDKEXRQBQG-LLVKDONJSA-N	0	0	174.309	2.849	40	30		AFEBRN
C=C[C@]1(C)Cc2ccccc21	68568773	166222004	/nfs/dbraw/zinc/22/20/04/166222004.db2.gz	GDZATTDLLHPFOS-LLVKDONJSA-N	0	0	144.217	2.686	40	30		AFEBRN
C=C[C@]1(O)C[C@H](C(C)C)CC[C@@H]1C	103211640	166222034	/nfs/dbraw/zinc/22/20/34/166222034.db2.gz	IOMIBDMBFPJMKN-TUAOUCFPSA-N	0	0	182.307	2.996	40	30		AFEBRN
C=C[C@]1(OC)C[C@H]2C=C[C@H]3C=C[C@H]1[C@@H]32	45070809	166222090	/nfs/dbraw/zinc/22/20/90/166222090.db2.gz	BKQBARZJSFPMTA-PPCPHDFISA-N	0	0	188.270	2.566	40	30		AFEBRN
C=C[C@]1(O)C[C@@H](C(C)C)CC[C@H]1C	245239398	166222124	/nfs/dbraw/zinc/22/21/24/166222124.db2.gz	IOMIBDMBFPJMKN-WOPDTQHZSA-N	0	0	182.307	2.996	40	30		AFEBRN
C=Nc1ccc(C)c(N=C)c1	1593828	166226393	/nfs/dbraw/zinc/22/63/93/166226393.db2.gz	KWGIVCSMLQWDTK-UHFFFAOYSA-N	0	0	146.193	2.659	40	30		AFEBRN
CC(/C=C/c1ccccc1)=NO	254624110	166229686	/nfs/dbraw/zinc/22/96/86/166229686.db2.gz	OGVPVEBIPIJKEJ-YJBPLEQHSA-N	0	0	161.204	2.550	40	30		AFEBRN
CC(=C/c1ccccc1)/C(C)=N\O	104329217	166229809	/nfs/dbraw/zinc/22/98/09/166229809.db2.gz	RPCAQDVUXPFSNA-DMGFJBLZSA-N	0	0	175.231	2.940	40	30	in-vivo	AFEBRN
CC(/C=C\c1ccccc1)=NO	254624109	166229962	/nfs/dbraw/zinc/22/99/62/166229962.db2.gz	OGVPVEBIPIJKEJ-GYPFFMPGSA-N	0	0	161.204	2.550	40	30		AFEBRN
CC(=NO)c1ccc2c(c1)CCCC2	263612560	166230207	/nfs/dbraw/zinc/23/02/07/166230207.db2.gz	YHTRKKWEUHAGME-UHFFFAOYSA-N	0	0	189.258	2.764	40	30		AFEBRN
CC(=N/O)/C(C)=C/c1ccccc1	8614372	166230285	/nfs/dbraw/zinc/23/02/85/166230285.db2.gz	RPCAQDVUXPFSNA-ZLNDROGTSA-N	0	0	175.231	2.940	40	30	in-vivo	AFEBRN
CC(=C/c1ccccc1)/C(C)=N/O	5411923	166230595	/nfs/dbraw/zinc/23/05/95/166230595.db2.gz	RPCAQDVUXPFSNA-LVQHWDRTSA-N	0	0	175.231	2.940	40	30	in-vivo	AFEBRN
CC(=C\c1ccccc1)/C(C)=N/O	13466712	166231119	/nfs/dbraw/zinc/23/11/19/166231119.db2.gz	RPCAQDVUXPFSNA-CDKJVOIVSA-N	0	0	175.231	2.940	40	30	in-vivo	AFEBRN
CC(/C=C\c1ccccc1)=N/O	12340252	166231167	/nfs/dbraw/zinc/23/11/67/166231167.db2.gz	OGVPVEBIPIJKEJ-JCBKOVKPSA-N	0	0	161.204	2.550	40	30		AFEBRN
CC(/C=C\c1ccccc1)=N\O	31335212	166231199	/nfs/dbraw/zinc/23/11/99/166231199.db2.gz	OGVPVEBIPIJKEJ-NSXXKTIASA-N	0	0	161.204	2.550	40	30		AFEBRN
CC(=O)C=C(C)Nc1cccc(C)c1	13406270	166232212	/nfs/dbraw/zinc/23/22/12/166232212.db2.gz	MVRPHHIECBYHNA-NTMALXAHSA-N	0	0	189.258	2.900	40	30		AFEBRN
CC(=O)C(C)=CNc1ccccc1	4235507	166232322	/nfs/dbraw/zinc/23/23/22/166232322.db2.gz	FYUJSFHKZBYJLS-HJWRWDBZSA-N	0	0	175.231	2.591	40	30		AFEBRN
CC(=O)C=C(C)Nc1cccc(F)c1	4265258	166232370	/nfs/dbraw/zinc/23/23/70/166232370.db2.gz	XMSPEJYGXPCRSC-VURMDHGXSA-N	0	0	193.221	2.730	40	30		AFEBRN
CC(=O)C=C(C)Nc1ccc(F)cc1	4267364	166232417	/nfs/dbraw/zinc/23/24/17/166232417.db2.gz	SOYBMAFPVUEANU-FPLPWBNLSA-N	0	0	193.221	2.730	40	30		AFEBRN
CC(=O)/C=C\c1cccc(N=S)c1	12495774	166233399	/nfs/dbraw/zinc/23/33/99/166233399.db2.gz	KOHZLWLARBLXOT-WAYWQWQTSA-N	0	0	191.255	2.651	40	30		AFEBRN
CC(=O)/C=C\c1ccccc1Cl	12370863	166233443	/nfs/dbraw/zinc/23/34/43/166233443.db2.gz	FHDSETHROOWFCQ-SREVYHEPSA-N	0	0	180.634	2.942	40	30		AFEBRN
CC(=O)/C=C\c1ccc(Cl)cc1	4900752	166233585	/nfs/dbraw/zinc/23/35/85/166233585.db2.gz	UUKRKWJGNHNTRG-IHWYPQMZSA-N	0	0	180.634	2.942	40	30		AFEBRN
CC(=O)/C=C\c1ccc(C)cc1	12416475	166233946	/nfs/dbraw/zinc/23/39/46/166233946.db2.gz	USXMUOFSQBSHGN-YVMONPNESA-N	0	0	160.216	2.597	40	30		AFEBRN
CC(=O)/C=C\c1c[nH]c2ccccc12	5829210	166234029	/nfs/dbraw/zinc/23/40/29/166234029.db2.gz	YJRJWAUDTYJBNF-SREVYHEPSA-N	0	0	185.226	2.770	40	30		AFEBRN
CC(=O)/C=C\c1cn(C)c2ccccc12	5831356	166234038	/nfs/dbraw/zinc/23/40/38/166234038.db2.gz	HCYQBFAGILCNRB-FPLPWBNLSA-N	0	0	199.253	2.781	40	30		AFEBRN
CC(=O)C/C(C)=N/c1ccccc1	100069116	166234983	/nfs/dbraw/zinc/23/49/83/166234983.db2.gz	JHTINWQRILLZLO-FMIVXFBMSA-N	0	0	175.231	2.758	40	30		AFEBRN
CC(=O)C1=CC[C@@H](C(C)C)C1	5457496	166236849	/nfs/dbraw/zinc/23/68/49/166236849.db2.gz	MLMAMBFDFHGWBE-SECBINFHSA-N	0	0	152.237	2.568	40	30		AFEBRN
CC(=O)C1=CCC(=C(C)C)C1	1677916	166237049	/nfs/dbraw/zinc/23/70/49/166237049.db2.gz	CGJITSGJZMOQEU-UHFFFAOYSA-N	0	0	150.221	2.632	40	30	biogenic,in-vitro	AFEBRN
CC(=O)C1=CC[C@H](C(C)C)C1	2046479	166237159	/nfs/dbraw/zinc/23/71/59/166237159.db2.gz	MLMAMBFDFHGWBE-VIFPVBQESA-N	0	0	152.237	2.568	40	30		AFEBRN
CC(=O)CC[C@@H](C#N)c1ccccc1	5601927	166241920	/nfs/dbraw/zinc/24/19/20/166241920.db2.gz	RNBFYSSNUPZCDQ-LBPRGKRZSA-N	0	0	187.242	2.663	40	30		AFEBRN
CC(=O)CC[C@H](C#N)c1ccccc1	1725018	166242351	/nfs/dbraw/zinc/24/23/51/166242351.db2.gz	RNBFYSSNUPZCDQ-GFCCVEGCSA-N	0	0	187.242	2.663	40	30		AFEBRN
CC(=O)c1cc(C#N)c(Cl)cc1C	104402023	166317805	/nfs/dbraw/zinc/31/78/05/166317805.db2.gz	OLUKCBLUPJDZCI-UHFFFAOYSA-N	0	0	193.633	2.723	40	30		AFEBRN
CC(C)(C#N)CCC(C)(C)C#N	1654094	166338730	/nfs/dbraw/zinc/33/87/30/166338730.db2.gz	ZTVWCVDHDYZBDT-UHFFFAOYSA-N	0	0	164.252	2.866	40	30		AFEBRN
CC(C)(C#N)c1c(F)cccc1F	75934337	166342280	/nfs/dbraw/zinc/34/22/80/166342280.db2.gz	ARTRTPWEXVPVJO-UHFFFAOYSA-N	0	0	181.185	2.766	40	30		AFEBRN
CC(C)(C)/C(=N\O)c1ccccc1	104074386	166342892	/nfs/dbraw/zinc/34/28/92/166342892.db2.gz	JYIYPKOJFKMEKS-BENRWUELSA-N	0	0	177.247	2.911	40	30		AFEBRN
CC(C)(C)/C(=N/O)c1ccccc1	17379586	166343918	/nfs/dbraw/zinc/34/39/18/166343918.db2.gz	JYIYPKOJFKMEKS-ZRDIBKRKSA-N	0	0	177.247	2.911	40	30		AFEBRN
CC(C)(C)/[NH+]=C/c1ccc(O)cc1	3192963	166344002	/nfs/dbraw/zinc/34/40/02/166344002.db2.gz	RWAWXKNNWGZOTK-XYOKQWHBSA-N	0	0	177.247	2.610	40	30		AFEBRN
CC(C)(C)C1=CC(=O)CCC1	4802897	166347898	/nfs/dbraw/zinc/34/78/98/166347898.db2.gz	MGDNXRBGKVBLEI-UHFFFAOYSA-N	0	0	152.237	2.712	40	30		AFEBRN
CC(C)(C)N[C@H](C#N)c1ccccc1	19987082	166365406	/nfs/dbraw/zinc/36/54/06/166365406.db2.gz	GIVHIYFKZQXZMH-LLVKDONJSA-N	0	0	188.274	2.639	40	30		AFEBRN
CC(C)(C)N[C@@H](C#N)c1ccccc1	19987078	166366037	/nfs/dbraw/zinc/36/60/37/166366037.db2.gz	GIVHIYFKZQXZMH-NSHDSACASA-N	0	0	188.274	2.639	40	30		AFEBRN
CC(C)(C)Nc1ccc(C#N)cc1	1720731	166366119	/nfs/dbraw/zinc/36/61/19/166366119.db2.gz	FNQAKODNTREJLJ-UHFFFAOYSA-N	0	0	174.247	2.769	40	30		AFEBRN
CC(C)(C)c1ccc(C#N)c(=S)[nH]1	57348894	166382944	/nfs/dbraw/zinc/38/29/44/166382944.db2.gz	VZNJOSUCIGMQKF-UHFFFAOYSA-N	0	0	192.287	2.539	40	30		AFEBRN
CC(C)(C)c1ccc(C#N)c(O)c1	85223565	166383140	/nfs/dbraw/zinc/38/31/40/166383140.db2.gz	QTLNIYPZXDQTKS-UHFFFAOYSA-N	0	0	175.231	2.561	40	30		AFEBRN
CC(C)(C)c1ccc(O)c(C#N)c1	71452789	166383157	/nfs/dbraw/zinc/38/31/57/166383157.db2.gz	RGRPVGNAQOHYFX-UHFFFAOYSA-N	0	0	175.231	2.561	40	30		AFEBRN
CC(C)(C)c1ccc(CC=O)cc1	19729371	166383424	/nfs/dbraw/zinc/38/34/24/166383424.db2.gz	VMLYBYNXKMHLIJ-UHFFFAOYSA-N	0	0	176.259	2.726	40	30	in-vitro	AFEBRN
CC(C)(C)c1csc(CC#N)n1	164978	166386346	/nfs/dbraw/zinc/38/63/46/166386346.db2.gz	UQISVQVOVFZPGU-UHFFFAOYSA-N	0	0	180.276	2.507	40	30		AFEBRN
CC(C)(C)c1nc(Cl)ccc1C#N	96510633	166389676	/nfs/dbraw/zinc/38/96/76/166389676.db2.gz	RLSWKTYFWLJWCL-UHFFFAOYSA-N	0	0	194.665	2.904	40	30		AFEBRN
CC(C)(C=O)c1ccc(Cl)cc1	41202219	166391124	/nfs/dbraw/zinc/39/11/24/166391124.db2.gz	YNXOMDRPWQMDQL-UHFFFAOYSA-N	0	0	182.650	2.817	40	30		AFEBRN
CC(C)(C=O)c1cccc(Cl)c1	41202216	166392604	/nfs/dbraw/zinc/39/26/04/166392604.db2.gz	XWDDYCRFYPDXBL-UHFFFAOYSA-N	0	0	182.650	2.817	40	30		AFEBRN
CC(C)CCC(C)(C)C=O	43502257	166436236	/nfs/dbraw/zinc/43/62/36/166436236.db2.gz	MGSPGLRSSKDOSK-UHFFFAOYSA-N	0	0	142.242	2.648	40	30		AFEBRN
CC(C)CCOCC1(C#N)CC(C)C1	218745674	166446884	/nfs/dbraw/zinc/44/68/84/166446884.db2.gz	CXNWBOBYSHYSJQ-UHFFFAOYSA-N	0	0	195.306	2.989	40	30		AFEBRN
CC(C)CCOc1ccccc1C#N	19805102	166449940	/nfs/dbraw/zinc/44/99/40/166449940.db2.gz	NEJQFRBMKYYJEV-UHFFFAOYSA-N	0	0	189.258	2.983	40	30		AFEBRN
CC(C)CCOc1ccc(C#N)cc1	19867853	166450104	/nfs/dbraw/zinc/45/01/04/166450104.db2.gz	FOSZPOLIMRMCLL-UHFFFAOYSA-N	0	0	189.258	2.983	40	30		AFEBRN
CC(C)COCC1(C#N)CC(C)C1	218745604	166477228	/nfs/dbraw/zinc/47/72/28/166477228.db2.gz	BAFKOTWVFMNXDZ-UHFFFAOYSA-N	0	0	181.279	2.599	40	30		AFEBRN
CC(C)Cc1ccc(CC#N)cc1	2169734	166501705	/nfs/dbraw/zinc/50/17/05/166501705.db2.gz	INYXZKUEDMCFSU-UHFFFAOYSA-N	0	0	173.259	2.951	40	30		AFEBRN
CC(C)Oc1ccccc1CCS	95729323	166563894	/nfs/dbraw/zinc/56/38/94/166563894.db2.gz	QYBNNLODZCEXLP-UHFFFAOYSA-N	0	0	196.315	2.946	40	30		AFEBRN
CC(C)[C@@H](C#N)c1ccc(N)cc1	4137120	166565809	/nfs/dbraw/zinc/56/58/09/166565809.db2.gz	YGBYYJNRQSYRBG-LLVKDONJSA-N	0	0	174.247	2.532	40	30		AFEBRN
CC(C)[C@@H]1CC[C@@](C)(C=O)C1	1626987	166585775	/nfs/dbraw/zinc/58/57/75/166585775.db2.gz	IZQRZCDUSFMEBI-NXEZZACHSA-N	0	0	154.253	2.648	40	30		AFEBRN
CC(C)C(C#N)=NN[C@@H](C#N)C(C)C	75580991	166597895	/nfs/dbraw/zinc/59/78/95/166597895.db2.gz	MTLWTRLYHAQCAM-JIGCKJTDSA-N	0	0	192.266	2.535	40	30		AFEBRN
CC(C)[C@H]1CC[C@](C)(C=O)C1	1626984	166617329	/nfs/dbraw/zinc/61/73/29/166617329.db2.gz	IZQRZCDUSFMEBI-UWVGGRQHSA-N	0	0	154.253	2.648	40	30		AFEBRN
CC/C(C)=N/OCc1ccccc1	5048416	166658233	/nfs/dbraw/zinc/65/82/33/166658233.db2.gz	AYKIAZBZRINNAC-ZRDIBKRKSA-N	0	0	177.247	2.989	40	30		AFEBRN
CC/C(C[C@@H](C)CC)=N/O	100112962	166659243	/nfs/dbraw/zinc/65/92/43/166659243.db2.gz	CBVWMGCJNPPAAR-RDONPILCSA-N	0	0	143.230	2.663	40	30		AFEBRN
CC1(C)C(C#N)=Nc2ccccc21	3847677	166665327	/nfs/dbraw/zinc/66/53/27/166665327.db2.gz	XIJVVHKLSQENPB-UHFFFAOYSA-N	0	0	170.215	2.574	40	30		AFEBRN
CC1(C)C[C@@]2(C)C[C@@H]1C/C2=N\O	18038495	166687295	/nfs/dbraw/zinc/68/72/95/166687295.db2.gz	IDTJZQDNQDVVPG-PFBCTZJRSA-N	0	0	167.252	2.663	40	30		AFEBRN
CC1(C)[C@]2(C)CC[C@@]1(CC#N)CC2=O	72207013	166704095	/nfs/dbraw/zinc/70/40/95/166704095.db2.gz	JAHSGGPUSOPLAQ-VXGBXAGGSA-N	0	0	191.274	2.686	40	30		AFEBRN
CC12CCC(C=O)(CC1)C2(C)C	217715911	166711312	/nfs/dbraw/zinc/71/13/12/166711312.db2.gz	KDINTNJDBPDIPI-UHFFFAOYSA-N	0	0	166.264	2.792	40	30		AFEBRN
CC1=CC(=O)[C@@H](CCC#N)C(C)(C)C1	5328567	166720027	/nfs/dbraw/zinc/72/00/27/166720027.db2.gz	VTIFMDJOBUCVCP-SNVBAGLBSA-N	0	0	191.274	2.852	40	30		AFEBRN
CC1=CC(=O)[C@]2(C)[C@@H](C)[C@@H](C)[C@@]12C	4530502	166720436	/nfs/dbraw/zinc/72/04/36/166720436.db2.gz	WBZGVUGBGNGWMQ-DMWPJOQESA-N	0	0	178.275	2.814	40	30		AFEBRN
CC1=CC2=CC(=O)CC[C@H]2CC1	100783460	166721226	/nfs/dbraw/zinc/72/12/26/166721226.db2.gz	NGSXTBFUMNXJDK-SECBINFHSA-N	0	0	162.232	2.632	40	30	endogenous,in-man	AFEBRN
CC1=CC(=O)[C@]2(C)C(C)=C(C)[C@]12C	1714882	166721229	/nfs/dbraw/zinc/72/12/29/166721229.db2.gz	FZNJZNVVPAGUNB-RYUDHWBXSA-N	0	0	176.259	2.878	40	30		AFEBRN
CC1=CCCC(C)(C)[C@@H]1C#N	39074157	166722985	/nfs/dbraw/zinc/72/29/85/166722985.db2.gz	UOVUMVMXXWGMRM-SECBINFHSA-N	0	0	149.237	2.892	40	30	in-vitro	AFEBRN
CC1=CC[C@@H](C[C@H]2CO2)C1(C)C	1560956	166725695	/nfs/dbraw/zinc/72/56/95/166725695.db2.gz	HLKYPQHLEHAELC-UWVGGRQHSA-N	0	0	166.264	2.768	40	30		AFEBRN
CC1=CC[C@@H](C[C@@H]2CO2)C1(C)C	1560958	166726102	/nfs/dbraw/zinc/72/61/02/166726102.db2.gz	HLKYPQHLEHAELC-VHSXEESVSA-N	0	0	166.264	2.768	40	30		AFEBRN
CC1=Nc2ccccc2[C@@]1(C)C#N	3847675	166740131	/nfs/dbraw/zinc/74/01/31/166740131.db2.gz	JEJFALJGJACQOL-NSHDSACASA-N	0	0	170.215	2.574	40	30		AFEBRN
CC1CC(C#N)(COCC2CCC2)C1	218782617	166741995	/nfs/dbraw/zinc/74/19/95/166741995.db2.gz	KFZXQEKNYODSIE-UHFFFAOYSA-N	0	0	193.290	2.743	40	30		AFEBRN
CCC(/C=N\O)=C\c1ccco1	17013119	166756481	/nfs/dbraw/zinc/75/64/81/166756481.db2.gz	YHPLBUOSAUHZGB-ZPNWEIAESA-N	0	0	165.192	2.533	40	30		AFEBRN
CCC(=C/c1ccco1)/C=N/O	12495237	166756531	/nfs/dbraw/zinc/75/65/31/166756531.db2.gz	YHPLBUOSAUHZGB-GOOBONSCSA-N	0	0	165.192	2.533	40	30		AFEBRN
CCC(=O)/C=C/c1ccccc1OC	1742018	166756975	/nfs/dbraw/zinc/75/69/75/166756975.db2.gz	DRRQAXLAEYAHHB-CMDGGOBGSA-N	0	0	190.242	2.688	40	30		AFEBRN
CCC(=O)n1cc(C#N)c2ccccc21	49811869	166779517	/nfs/dbraw/zinc/77/95/17/166779517.db2.gz	NJPUWHZWQFIKNN-UHFFFAOYSA-N	0	0	198.225	2.563	40	30		AFEBRN
CCC/C=C1\CCCCC1=O	100163618	166803927	/nfs/dbraw/zinc/80/39/27/166803927.db2.gz	MYSLPKPAMDRDGE-RMKNXTFCSA-N	0	0	152.237	2.856	40	30		AFEBRN
CCC1=C(C)C[C@@H](C)CC1=O	5523283	166810832	/nfs/dbraw/zinc/81/08/32/166810832.db2.gz	HOWVKJXTFWYJAF-SSDOTTSWSA-N	0	0	152.237	2.712	40	30		AFEBRN
CCCCC(C)(C)S	5298744	166845881	/nfs/dbraw/zinc/84/58/81/166845881.db2.gz	VLZUBQRSSRDWOK-UHFFFAOYSA-N	0	0	132.272	2.885	40	30		AFEBRN
CCCCCC#C[C@H]1OC1(C)C	2041409	166846324	/nfs/dbraw/zinc/84/63/24/166846324.db2.gz	YCIJWNWXRRSFDL-SNVBAGLBSA-N	0	0	166.264	2.748	40	30		AFEBRN
CCCCCC#C[C@@H]1OC1(C)C	1567007	166847267	/nfs/dbraw/zinc/84/72/67/166847267.db2.gz	YCIJWNWXRRSFDL-JTQLQIEISA-N	0	0	166.264	2.748	40	30		AFEBRN
CCCCCCC/C=C/CO	2560469	166849638	/nfs/dbraw/zinc/84/96/38/166849638.db2.gz	QOPYYRPCXHTOQZ-CMDGGOBGSA-N	0	0	156.269	2.895	40	30	endogenous,in-man	AFEBRN
CCCCCCCC[C@H]1C[C@@H]1C(N)=O	2099837	166850082	/nfs/dbraw/zinc/85/00/82/166850082.db2.gz	IEHQZROEAPZISA-QWRGUYRKSA-N	0	0	197.322	2.858	40	30	biogenic	AFEBRN
CCCCCCCCOC[C@@H]1CO1	1556640	166850186	/nfs/dbraw/zinc/85/01/86/166850186.db2.gz	HRWYHCYGVIJOEC-LLVKDONJSA-N	0	0	186.295	2.762	40	30		AFEBRN
CCCCCCCNC(=O)OCC	1677120	166850199	/nfs/dbraw/zinc/85/01/99/166850199.db2.gz	ZXFWHPDMRCJQHY-UHFFFAOYSA-N	0	0	187.283	2.703	40	30		AFEBRN
CCCCCCC[C@H]1CCC[C@H]1NN	104556324	166850202	/nfs/dbraw/zinc/85/02/02/166850202.db2.gz	OSYCDWVVUASXFX-NWDGAFQWSA-N	0	0	198.354	2.979	40	30		AFEBRN
CCCCCCCCn1ccc(N)n1	100412395	166850231	/nfs/dbraw/zinc/85/02/31/166850231.db2.gz	ISSXHMIKFCPRAZ-UHFFFAOYSA-N	0	0	195.310	2.826	40	30		AFEBRN
CCCCCCCSC(N)=S	1669928	166850525	/nfs/dbraw/zinc/85/05/25/166850525.db2.gz	HYHLFXILFCBPOJ-UHFFFAOYSA-N	0	0	191.365	2.934	40	30		AFEBRN
CCCCCCCC[C@@H]1C[C@@H]1C(N)=O	2099839	166851051	/nfs/dbraw/zinc/85/10/51/166851051.db2.gz	IEHQZROEAPZISA-MNOVXSKESA-N	0	0	197.322	2.858	40	30	biogenic	AFEBRN
CCCCCCCC[C@@H]1CCNC1=O	100494637	166851333	/nfs/dbraw/zinc/85/13/33/166851333.db2.gz	DCJNYALXUXHQGE-LLVKDONJSA-N	0	0	197.322	2.873	40	30		AFEBRN
CCCCCCC[C@@H]1CCC[C@@H]1NN	104556309	166851553	/nfs/dbraw/zinc/85/15/53/166851553.db2.gz	OSYCDWVVUASXFX-NEPJUHHUSA-N	0	0	198.354	2.979	40	30		AFEBRN
CCCCCCC[C@H]1CCOC1=O	42805886	166851557	/nfs/dbraw/zinc/85/15/57/166851557.db2.gz	ABQLAMJAQZFPJI-JTQLQIEISA-N	0	0	184.279	2.910	40	30		AFEBRN
CCCCCCC[C@@H]1CCC[C@H]1NN	104556319	166851746	/nfs/dbraw/zinc/85/17/46/166851746.db2.gz	OSYCDWVVUASXFX-VXGBXAGGSA-N	0	0	198.354	2.979	40	30		AFEBRN
CCCCCOC1=C(C)CCC1=O	5820702	166868449	/nfs/dbraw/zinc/86/84/49/166868449.db2.gz	YZNBCHMWGPMYIS-UHFFFAOYSA-N	0	0	182.263	2.830	40	30		AFEBRN
CCCCC[C@@H](C)CC=O	5820830	166870716	/nfs/dbraw/zinc/87/07/16/166870716.db2.gz	ZOBGMJLKAHONRM-SECBINFHSA-N	0	0	142.242	2.792	40	30		AFEBRN
CCCCC[C@@H]1CC=CC1=O	4273484	166873626	/nfs/dbraw/zinc/87/36/26/166873626.db2.gz	JGLHBDMSJIBQQI-SECBINFHSA-N	0	0	152.237	2.712	40	30		AFEBRN
CCCC[C@@H](C#N)CC	1677097	166911594	/nfs/dbraw/zinc/91/15/94/166911594.db2.gz	WYYVVEWZSRVHNF-QMMMGPOBSA-N	0	0	125.215	2.726	40	30		AFEBRN
CCCC[C@H](C#N)c1ccccn1	1682425	166922031	/nfs/dbraw/zinc/92/20/31/166922031.db2.gz	HDRCYRSDFJQMGS-SNVBAGLBSA-N	0	0	174.247	2.879	40	30		AFEBRN
CCCCn1c(C#N)ccc1CC	226022171	166933570	/nfs/dbraw/zinc/93/35/70/166933570.db2.gz	JVTLDCOHALHGKM-UHFFFAOYSA-N	0	0	176.263	2.722	40	30		AFEBRN
CCCCn1cc(CC)cc1C#N	78405006	166934409	/nfs/dbraw/zinc/93/44/09/166934409.db2.gz	FPVKZIZURPZSSR-UHFFFAOYSA-N	0	0	176.263	2.722	40	30		AFEBRN
CCCOc1c(C)cccc1C#N	221144059	167015978	/nfs/dbraw/zinc/01/59/78/167015978.db2.gz	HUHHWRHFBLANCJ-UHFFFAOYSA-N	0	0	175.231	2.656	40	30		AFEBRN
CCCOc1cc(C)cc(C)c1C#N	96526181	167016449	/nfs/dbraw/zinc/01/64/49/167016449.db2.gz	FKTXIXRDVAUNDU-UHFFFAOYSA-N	0	0	189.258	2.964	40	30		AFEBRN
CCCOc1c(C)cc(C)cc1C#N	36199552	167016584	/nfs/dbraw/zinc/01/65/84/167016584.db2.gz	YLIHWIVAWZBEKL-UHFFFAOYSA-N	0	0	189.258	2.964	40	30		AFEBRN
CCC[C@@H](C#N)C(=O)c1ccccc1	4290536	167027108	/nfs/dbraw/zinc/02/71/08/167027108.db2.gz	CHOBBVMFOFGSBL-NSHDSACASA-N	0	0	187.242	2.809	40	30		AFEBRN
CCC[C@@]1(C)C=CC(=O)CC1	5410272	167057546	/nfs/dbraw/zinc/05/75/46/167057546.db2.gz	WZPGBIYWYMLIEU-JTQLQIEISA-N	0	0	152.237	2.712	40	30		AFEBRN
CCC[C@H](C#N)C(=O)c1ccccc1	4290537	167061608	/nfs/dbraw/zinc/06/16/08/167061608.db2.gz	CHOBBVMFOFGSBL-LLVKDONJSA-N	0	0	187.242	2.809	40	30		AFEBRN
CCC[C@]1(C)C=CC(=O)CC1	5807433	167097525	/nfs/dbraw/zinc/09/75/25/167097525.db2.gz	WZPGBIYWYMLIEU-SNVBAGLBSA-N	0	0	152.237	2.712	40	30		AFEBRN
CCCc1ccc(C(C)=NO)cc1	252369998	167103024	/nfs/dbraw/zinc/10/30/24/167103024.db2.gz	MXHLSFASFWJLBF-UHFFFAOYSA-N	0	0	177.247	2.837	40	30		AFEBRN
CCCc1ccc(C#N)n1C(C)C	226026001	167103079	/nfs/dbraw/zinc/10/30/79/167103079.db2.gz	YKUGMXZMGUWUTJ-UHFFFAOYSA-N	0	0	176.263	2.893	40	30		AFEBRN
CCCc1ccc(C#N)cc1	2569857	167103547	/nfs/dbraw/zinc/10/35/47/167103547.db2.gz	HEIAAGNBEHLVCZ-UHFFFAOYSA-N	0	0	145.205	2.511	40	30		AFEBRN
CCCc1ccc(C#N)n1CCC	226025686	167103853	/nfs/dbraw/zinc/10/38/53/167103853.db2.gz	MTNMLYCTMQTZEU-UHFFFAOYSA-N	0	0	176.263	2.722	40	30		AFEBRN
CCCc1ccc(C#N)n1CC(C)C	226025760	167104575	/nfs/dbraw/zinc/10/45/75/167104575.db2.gz	BLSCJEPZDLJHJX-UHFFFAOYSA-N	0	0	190.290	2.968	40	30		AFEBRN
CCCc1ccc(/C(C)=N\O)cc1	100163289	167104752	/nfs/dbraw/zinc/10/47/52/167104752.db2.gz	MXHLSFASFWJLBF-XFXZXTDPSA-N	0	0	177.247	2.837	40	30		AFEBRN
CCCc1nc(Cl)c(C#N)cc1C	225738802	167108654	/nfs/dbraw/zinc/10/86/54/167108654.db2.gz	JVMJQVBOVLCGFL-UHFFFAOYSA-N	0	0	194.665	2.868	40	30		AFEBRN
CCCn1c(C#N)ccc1CC(C)C	226022747	167115520	/nfs/dbraw/zinc/11/55/20/167115520.db2.gz	DESAIEJJGJTNFT-UHFFFAOYSA-N	0	0	190.290	2.968	40	30		AFEBRN
CCCn1cc(C(C)C)cc1C#N	78404759	167118449	/nfs/dbraw/zinc/11/84/49/167118449.db2.gz	UXHRUWGBWUGCON-UHFFFAOYSA-N	0	0	176.263	2.893	40	30		AFEBRN
CCCn1c(C)cc(CC)c1C#N	78405240	167118837	/nfs/dbraw/zinc/11/88/37/167118837.db2.gz	VSFJACDMSJYTIU-UHFFFAOYSA-N	0	0	176.263	2.641	40	30		AFEBRN
CCCn1c(CC#N)nc2ccccc21	76561720	167119632	/nfs/dbraw/zinc/11/96/32/167119632.db2.gz	XCJBSNMRXZFXII-UHFFFAOYSA-N	0	0	199.257	2.512	40	30		AFEBRN
CCN(CC)C1(C#N)CCCCC1	19935174	167163744	/nfs/dbraw/zinc/16/37/44/167163744.db2.gz	HLOJFJXMLGNYDL-UHFFFAOYSA-N	0	0	180.295	2.555	40	30		AFEBRN
CCN(CC)c1ccc(CC#N)cc1	44368221	167174177	/nfs/dbraw/zinc/17/41/77/167174177.db2.gz	OAYBEAAUKPTTPX-UHFFFAOYSA-N	0	0	188.274	2.599	40	30		AFEBRN
CCOC[C@@H](C#N)C1CCCCC1	96526842	167395515	/nfs/dbraw/zinc/39/55/15/167395515.db2.gz	YQQHYVBKMCCQJD-LLVKDONJSA-N	0	0	181.279	2.743	40	30		AFEBRN
CCOC[C@H](C#N)C1CCCCC1	96526844	167397742	/nfs/dbraw/zinc/39/77/42/167397742.db2.gz	YQQHYVBKMCCQJD-NSHDSACASA-N	0	0	181.279	2.743	40	30		AFEBRN
CCOc1ccc(C(C)(C)C#N)cc1	21986555	167417426	/nfs/dbraw/zinc/41/74/26/167417426.db2.gz	RVKMZSDROONVKC-UHFFFAOYSA-N	0	0	189.258	2.886	40	30		AFEBRN
CC[C@@H](C#N)[C@H]1C=CCCC1	5080612	167446018	/nfs/dbraw/zinc/44/60/18/167446018.db2.gz	SSGJUMZBGPZEFP-UWVGGRQHSA-N	0	0	149.237	2.892	40	30		AFEBRN
CC[C@@H]1CCCC[C@@H]1S	39426982	167545827	/nfs/dbraw/zinc/54/58/27/167545827.db2.gz	SONDHPAXJRCAHJ-SFYZADRCSA-N	0	0	144.283	2.885	40	30		AFEBRN
CC[C@@](C)(C#N)N=N[C@@](C)(C#N)CC	257350903	167574150	/nfs/dbraw/zinc/57/41/50/167574150.db2.gz	AVTLBBWTUPQRAY-AOOOYVTPSA-N	0	0	192.266	2.823	40	30		AFEBRN
CC[C@H](C)n1c(C)cc(C#N)c1C	223696737	167635716	/nfs/dbraw/zinc/63/57/16/167635716.db2.gz	ZZNPZSPZPRGHMG-QMMMGPOBSA-N	0	0	176.263	2.948	40	30		AFEBRN
CC[C@H](C)n1c(C#N)cc(N)c1Cl	225889952	167636464	/nfs/dbraw/zinc/63/64/64/167636464.db2.gz	SRGFGEWVDDDMNW-LURJTMIESA-N	0	0	197.669	2.566	40	30		AFEBRN
CC[C@H]1S[C@@H](C)C/C(=N/O)[C@H]1C	100726854	167699455	/nfs/dbraw/zinc/69/94/55/167699455.db2.gz	YHVCTXUGBPVHTM-KVSISVIJSA-N	0	0	187.308	2.757	40	30		AFEBRN
CC[C@]1(C)O[C@@]1(OC)c1ccccc1	1655967	167710455	/nfs/dbraw/zinc/71/04/55/167710455.db2.gz	XLTHKFYJDGVMQG-RYUDHWBXSA-N	0	0	192.258	2.685	40	30		AFEBRN
CCc1cccc(C)c1CC#N	199553211	167748528	/nfs/dbraw/zinc/74/85/28/167748528.db2.gz	KNSGYLVYRZTSMQ-UHFFFAOYSA-N	0	0	159.232	2.624	40	30		AFEBRN
CCc1nc2ccccc2cc1C#N	13284364	167776913	/nfs/dbraw/zinc/77/69/13/167776913.db2.gz	ISSPSTYHPIEYLF-UHFFFAOYSA-N	0	0	182.226	2.669	40	30		AFEBRN
CCn1c(C#N)ccc1CC(C)C	226022677	167794363	/nfs/dbraw/zinc/79/43/63/167794363.db2.gz	OKJWFTLLPVAEME-UHFFFAOYSA-N	0	0	176.263	2.578	40	30		AFEBRN
CCn1cc(C(C)(C)C)cc1C#N	78404883	167797380	/nfs/dbraw/zinc/79/73/80/167797380.db2.gz	KDQUMRIGRPBCSD-UHFFFAOYSA-N	0	0	176.263	2.677	40	30		AFEBRN
CCn1nc(C)c([C@@H](C)S)c1C	45168749	167810045	/nfs/dbraw/zinc/81/00/45/167810045.db2.gz	LVEIOQYKCMQPAM-MRVPVSSYSA-N	0	0	184.308	2.511	40	30		AFEBRN
CN(C)/N=C1/C[C@@H]2CC[C@@]1(C)C2(C)C	33376669	167820985	/nfs/dbraw/zinc/82/09/85/167820985.db2.gz	WWWRFMZVFNRLOC-WFIVIVENSA-N	0	0	194.322	2.750	40	30		AFEBRN
CO[C@@H](CCC#N)c1ccc(C)cc1	1693786	168204064	/nfs/dbraw/zinc/20/40/64/168204064.db2.gz	VYZZDHXIPDBIEV-LBPRGKRZSA-N	0	0	189.258	2.986	40	30		AFEBRN
CO[C@H](C#N)c1cc2ccccc2o1	211671015	168212081	/nfs/dbraw/zinc/21/20/81/168212081.db2.gz	MGPRNUCHXCKRHY-LLVKDONJSA-N	0	0	187.198	2.644	40	30		AFEBRN
CO[C@@](C)(C#N)c1cccc(Cl)c1	217432009	168212204	/nfs/dbraw/zinc/21/22/04/168212204.db2.gz	XWCBNSLMVVORRO-JTQLQIEISA-N	0	0	195.649	2.725	40	30		AFEBRN
CO[C@H](CCC#N)c1ccc(C)cc1	2043708	168214403	/nfs/dbraw/zinc/21/44/03/168214403.db2.gz	VYZZDHXIPDBIEV-GFCCVEGCSA-N	0	0	189.258	2.986	40	30		AFEBRN
CO[C@](C)(C#N)c1cccc(Cl)c1	217431934	168221388	/nfs/dbraw/zinc/22/13/88/168221388.db2.gz	XWCBNSLMVVORRO-SNVBAGLBSA-N	0	0	195.649	2.725	40	30		AFEBRN
COc1c(C)cc(Cl)c(C)c1C#N	57339715	168222770	/nfs/dbraw/zinc/22/27/70/168222770.db2.gz	OGXQCAVZMKOOOX-UHFFFAOYSA-N	0	0	195.649	2.837	40	30		AFEBRN
COc1c(C#N)cc(C)c(C)c1Cl	57340047	168222819	/nfs/dbraw/zinc/22/28/19/168222819.db2.gz	UGZKNIOLOUDWHC-UHFFFAOYSA-N	0	0	195.649	2.837	40	30		AFEBRN
COc1c(C#N)ccc2ccccc12	71256677	168222933	/nfs/dbraw/zinc/22/29/33/168222933.db2.gz	JTCKFGOPGDRDJK-UHFFFAOYSA-N	0	0	183.210	2.720	40	30		AFEBRN
COc1c(C)cc(CCS)cc1C	95729257	168223911	/nfs/dbraw/zinc/22/39/11/168223911.db2.gz	HURCALKMQGZTPM-UHFFFAOYSA-N	0	0	196.315	2.784	40	30		AFEBRN
COc1c(C#N)cc(Cl)c(C)c1C	57339816	168224028	/nfs/dbraw/zinc/22/40/28/168224028.db2.gz	BBZFSMFDZLYVBH-UHFFFAOYSA-N	0	0	195.649	2.837	40	30		AFEBRN
COc1c(C)cc(Cl)cc1C#N	40545489	168224302	/nfs/dbraw/zinc/22/43/02/168224302.db2.gz	GGVXIMQGNZUNRS-UHFFFAOYSA-N	0	0	181.622	2.529	40	30		AFEBRN
COc1c(Cl)cc(C)cc1C#N	57339522	168225126	/nfs/dbraw/zinc/22/51/26/168225126.db2.gz	NYMPMMGEEGGUAB-UHFFFAOYSA-N	0	0	181.622	2.529	40	30		AFEBRN
COc1cc(C#N)c2ccccc2c1	71256858	168228097	/nfs/dbraw/zinc/22/80/97/168228097.db2.gz	QVJHGGIMACPXDE-UHFFFAOYSA-N	0	0	183.210	2.720	40	30		AFEBRN
COc1cc(C)c(Cl)c(C)c1C#N	36199659	168230438	/nfs/dbraw/zinc/23/04/38/168230438.db2.gz	UOZHLXIZXQOLQP-UHFFFAOYSA-N	0	0	195.649	2.837	40	30		AFEBRN
COc1cc(C)cc(Cl)c1C#N	217676570	168230446	/nfs/dbraw/zinc/23/04/46/168230446.db2.gz	KVVICPIAGDNGMZ-UHFFFAOYSA-N	0	0	181.622	2.529	40	30		AFEBRN
COc1cc(C)c(Cl)cc1C#N	36199004	168230835	/nfs/dbraw/zinc/23/08/35/168230835.db2.gz	VUTBKEJPIIWZRM-UHFFFAOYSA-N	0	0	181.622	2.529	40	30		AFEBRN
COc1cc(C2(C#N)CC2)ccc1C	34940494	168232561	/nfs/dbraw/zinc/23/25/61/168232561.db2.gz	SWKSYLFPCMBSMJ-UHFFFAOYSA-N	0	0	187.242	2.559	40	30		AFEBRN
COc1ccc(/C=C(/C)C(C)=O)cc1	1694271	168241902	/nfs/dbraw/zinc/24/19/02/168241902.db2.gz	XPZPSZIJTDXAGU-HJWRWDBZSA-N	0	0	190.242	2.688	40	30		AFEBRN
COc1ccc(/C(C)=C/C(C)=O)cc1	4701689	168242415	/nfs/dbraw/zinc/24/24/15/168242415.db2.gz	HFUPMRKRTANEQU-CMDGGOBGSA-N	0	0	190.242	2.688	40	30		AFEBRN
COc1ccc(/C=C(\C)C(C)=O)cc1	12495309	168243380	/nfs/dbraw/zinc/24/33/80/168243380.db2.gz	XPZPSZIJTDXAGU-CMDGGOBGSA-N	0	0	190.242	2.688	40	30		AFEBRN
COc1ccc(C(C)(C)C)cc1C#N	36200045	168245629	/nfs/dbraw/zinc/24/56/29/168245629.db2.gz	XWWHEVCXDNAOKH-UHFFFAOYSA-N	0	0	189.258	2.864	40	30		AFEBRN
COc1ccc(C(C)C)cc1C#N	36201385	168245883	/nfs/dbraw/zinc/24/58/83/168245883.db2.gz	WMGQXXIBRBJBMT-UHFFFAOYSA-N	0	0	175.231	2.690	40	30		AFEBRN
COc1ccc(CC#N)cc1C(C)C	41204579	168250008	/nfs/dbraw/zinc/25/00/08/168250008.db2.gz	VCVNBXJRAWDNIF-UHFFFAOYSA-N	0	0	189.258	2.885	40	30		AFEBRN
COc1ccc(Cl)cc1CS	36867465	168253343	/nfs/dbraw/zinc/25/33/43/168253343.db2.gz	KPNKSENUKPATQH-UHFFFAOYSA-N	0	0	188.679	2.778	40	30		AFEBRN
COc1ccc2c(c1)CC=C2CC#N	239563051	168261404	/nfs/dbraw/zinc/26/14/04/168261404.db2.gz	RMDHLKSUDLAMSR-UHFFFAOYSA-N	0	0	185.226	2.548	40	30		AFEBRN
COc1ccc2ccc(C#N)cc2c1	108369905	168264559	/nfs/dbraw/zinc/26/45/59/168264559.db2.gz	JYNOVHIIZNWROY-UHFFFAOYSA-N	0	0	183.210	2.720	40	30	in-vitro	AFEBRN
COc1ccc2ccccc2c1CC#N	39233921	168265570	/nfs/dbraw/zinc/26/55/70/168265570.db2.gz	HNRJVFNBFXVKHX-UHFFFAOYSA-N	0	0	197.237	2.914	40	30		AFEBRN
COc1cccc2c(C#N)cccc12	34070441	168272006	/nfs/dbraw/zinc/27/20/06/168272006.db2.gz	IFDIAPORDJTSKP-UHFFFAOYSA-N	0	0	183.210	2.720	40	30		AFEBRN
CSC(=Nc1ccccn1)SC	39117264	168296178	/nfs/dbraw/zinc/29/61/78/168296178.db2.gz	NMPVAHVZPACQSB-UHFFFAOYSA-N	0	0	198.316	2.795	40	30		AFEBRN
CSc1ccc(CCS)cc1	83265097	168310553	/nfs/dbraw/zinc/31/05/53/168310553.db2.gz	DTLBGJBDKYETCK-UHFFFAOYSA-N	0	0	184.329	2.881	40	30		AFEBRN
CSc1cccc(CCS)c1	95729457	168312491	/nfs/dbraw/zinc/31/24/91/168312491.db2.gz	YLYKAWNOSAMKIF-UHFFFAOYSA-N	0	0	184.329	2.881	40	30		AFEBRN
CSc1sc(C)cc1C#N	1421072	168318151	/nfs/dbraw/zinc/31/81/51/168318151.db2.gz	QIUSCYICXKPXQX-UHFFFAOYSA-N	0	0	169.274	2.650	40	30		AFEBRN
C[C@@H](C#N)C(=O)c1cccc(Cl)c1	36631435	168320020	/nfs/dbraw/zinc/32/00/20/168320020.db2.gz	XPNZQANABTWVET-ZETCQYMHSA-N	0	0	193.633	2.682	40	30		AFEBRN
C[C@@H](C#N)c1cc2ccccc2[nH]1	8238617	168324157	/nfs/dbraw/zinc/32/41/57/168324157.db2.gz	UGPRHWJHDKGZJI-QMMMGPOBSA-N	0	0	170.215	2.795	40	30	in-vitro	AFEBRN
C[C@@H](C/C=N/O)CC(C)(C)C	91690423	168330437	/nfs/dbraw/zinc/33/04/37/168330437.db2.gz	FHWPLZDGTGCULC-QMEHYBMDSA-N	0	0	157.257	2.909	40	30	in-vitro	AFEBRN
C[C@@H](C=O)Cc1ccc(Cl)cc1	39643744	168330982	/nfs/dbraw/zinc/33/09/82/168330982.db2.gz	CPFWPCFXLZUDJZ-MRVPVSSYSA-N	0	0	182.650	2.718	40	30		AFEBRN
C[C@@H](c1ccccc1)n1ccc(C#N)c1	223722164	168406431	/nfs/dbraw/zinc/40/64/31/168406431.db2.gz	MLCCOSJJQREZCV-NSHDSACASA-N	0	0	196.253	2.969	40	30		AFEBRN
C[C@@H]1C=CC[C@](C)(C#N)C1	1569019	168408883	/nfs/dbraw/zinc/40/88/83/168408883.db2.gz	BFXRUJXGHHYJAB-BDAKNGLRSA-N	0	0	135.210	2.502	40	30		AFEBRN
C[C@@]1(CCC#N)CCC(N)=CC1=O	104081664	168499249	/nfs/dbraw/zinc/49/92/49/168499249.db2.gz	RLKUDMPQDSNPFQ-SNVBAGLBSA-N	0	0	178.235	2.552	40	30		AFEBRN
C[C@@]1(C23CC4CC(CC(C4)C2)C3)CO1	39947125	168499266	/nfs/dbraw/zinc/49/92/66/168499266.db2.gz	RDBCWTRCHMASHZ-RFMXUXEOSA-N	0	0	192.302	2.992	40	30	in-vitro	AFEBRN
C[C@@]12CCC=CC1=CC(=O)CC2	5081083	168504784	/nfs/dbraw/zinc/50/47/84/168504784.db2.gz	NBMYMYDUONUXAL-NSHDSACASA-N	0	0	162.232	2.632	40	30		AFEBRN
C[C@@]12CC[C@@H](C/C1=N\O)[C@@]2(C)CC#N	5592212	168505793	/nfs/dbraw/zinc/50/57/93/168505793.db2.gz	FGPNWCOUEXKKAK-ZLMGORINSA-N	0	0	192.262	2.557	40	30		AFEBRN
C[C@@]12CCCC[C@@H]1CC(O)=C(C=O)C2	104154225	168506389	/nfs/dbraw/zinc/50/63/89/168506389.db2.gz	AHRBORAAIDVCIR-WEZJSTAESA-N	0	0	194.274	2.988	40	30		AFEBRN
C[C@@]12CCCC[C@@H]1CC(O)=C(C=O)C2	17019939	168506391	/nfs/dbraw/zinc/50/63/91/168506391.db2.gz	AHRBORAAIDVCIR-QMTFQVMMSA-N	0	0	194.274	2.988	40	30		AFEBRN
C[C@@]12CC[C@@H](C/C1=N/O)[C@@]2(C)CC#N	100746587	168506708	/nfs/dbraw/zinc/50/67/08/168506708.db2.gz	FGPNWCOUEXKKAK-GZGNWAKTSA-N	0	0	192.262	2.557	40	30		AFEBRN
C[C@H](C/C=N/O)CC(C)(C)C	91690425	168516558	/nfs/dbraw/zinc/51/65/58/168516558.db2.gz	FHWPLZDGTGCULC-VSBFRKNKSA-N	0	0	157.257	2.909	40	30	in-vitro	AFEBRN
C[C@H](C=O)Cc1ccc(Cl)cc1	39643743	168518278	/nfs/dbraw/zinc/51/82/78/168518278.db2.gz	CPFWPCFXLZUDJZ-QMMMGPOBSA-N	0	0	182.650	2.718	40	30		AFEBRN
C[C@H](S)c1ccsc1	50339585	168590205	/nfs/dbraw/zinc/59/02/05/168590205.db2.gz	FSDYHVKGCWLKPF-YFKPBYRVSA-N	0	0	144.264	2.739	40	30		AFEBRN
C[C@H]1CCCC(C)(C)/C1=N\O	17161829	168596235	/nfs/dbraw/zinc/59/62/35/168596235.db2.gz	JNPJIYNFMFLRKN-SGXDDJEGSA-N	0	0	155.241	2.663	40	30		AFEBRN
C[C@H]1CC[C@@](C)(C#N)C1(C)C	215312146	168622743	/nfs/dbraw/zinc/62/27/43/168622743.db2.gz	WCGIPBBSLDCJGU-WPRPVWTQSA-N	0	0	151.253	2.972	40	30		AFEBRN
Cc1[nH]c2c(C#N)cccc2c1C	40538175	168699016	/nfs/dbraw/zinc/69/90/16/168699016.db2.gz	DECFHWWJJPYUKQ-UHFFFAOYSA-N	0	0	170.215	2.656	40	30		AFEBRN
Cc1c(F)cc(F)c(C#N)c1Cl	75629619	168712515	/nfs/dbraw/zinc/71/25/15/168712515.db2.gz	PMDNLGFQJQJMMX-UHFFFAOYSA-N	0	0	187.576	2.798	40	30		AFEBRN
Cc1cc(C(=O)CC#N)ccc1Cl	74247363	168730638	/nfs/dbraw/zinc/73/06/38/168730638.db2.gz	MLNOUWBNAASDOE-UHFFFAOYSA-N	0	0	193.633	2.745	40	30		AFEBRN
Cc1cc(C)cc(-n2cccc2C#N)c1	223724840	168743222	/nfs/dbraw/zinc/74/32/22/168743222.db2.gz	FTUHXBWVGCCWHS-UHFFFAOYSA-N	0	0	196.253	2.966	40	30		AFEBRN
Cc1cc(C)cc(CCS)c1	58518149	168744587	/nfs/dbraw/zinc/74/45/87/168744587.db2.gz	NBOFTORRZVRZAD-UHFFFAOYSA-N	0	0	166.289	2.776	40	30		AFEBRN
Cc1cc(CCS)cc(C)c1F	95740224	168752539	/nfs/dbraw/zinc/75/25/39/168752539.db2.gz	NDNUFUKOEJQAFO-UHFFFAOYSA-N	0	0	184.279	2.915	40	30		AFEBRN
Cc1cc(N)ccc1-c1ccc(C#N)o1	45921018	168765453	/nfs/dbraw/zinc/76/54/53/168765453.db2.gz	DXAPIJQUISDPKY-UHFFFAOYSA-N	0	0	198.225	2.709	40	30		AFEBRN
Cc1ccc(C)c(CCS)c1	58518145	168803864	/nfs/dbraw/zinc/80/38/64/168803864.db2.gz	WEZQESPYRDAGAC-UHFFFAOYSA-N	0	0	166.289	2.776	40	30		AFEBRN
Cc1ccc(C)c(C(C)(C)C=O)c1	41199552	168804179	/nfs/dbraw/zinc/80/41/79/168804179.db2.gz	DIOXNPOFCRINKI-UHFFFAOYSA-N	0	0	176.259	2.780	40	30		AFEBRN
Cc1ccc(CCS)cc1C	58518151	168811576	/nfs/dbraw/zinc/81/15/76/168811576.db2.gz	OBGKSNKRMZXRCT-UHFFFAOYSA-N	0	0	166.289	2.776	40	30		AFEBRN
Cc1ccc(CS)c(C)c1	39147504	168815933	/nfs/dbraw/zinc/81/59/33/168815933.db2.gz	JHPCOZJGZURWKB-UHFFFAOYSA-N	0	0	152.262	2.733	40	30		AFEBRN
Cc1ccc(Cc2ccc(C#N)[nH]2)cc1	226030061	168817898	/nfs/dbraw/zinc/81/78/98/168817898.db2.gz	YGTQUJUGHLXLDZ-UHFFFAOYSA-N	0	0	196.253	2.786	40	30		AFEBRN
Cc1ccc(F)c(OCCCC#N)c1	78946282	168818677	/nfs/dbraw/zinc/81/86/77/168818677.db2.gz	VRLKYFDDTOOHPZ-UHFFFAOYSA-N	0	0	193.221	2.817	40	30		AFEBRN
Cc1ccc(F)cc1CCS	95729329	168821250	/nfs/dbraw/zinc/82/12/50/168821250.db2.gz	RVWHGOXWRLKRDK-UHFFFAOYSA-N	0	0	170.252	2.606	40	30		AFEBRN
Cc1cccc(-n2cccc2C#N)c1C	223723305	168860504	/nfs/dbraw/zinc/86/05/04/168860504.db2.gz	BTQVABIYAYUXJD-UHFFFAOYSA-N	0	0	196.253	2.966	40	30		AFEBRN
Cc1cccc(C(C)C)c1C#N	34593363	168862144	/nfs/dbraw/zinc/86/21/44/168862144.db2.gz	BNZIOEMEINSGNF-UHFFFAOYSA-N	0	0	159.232	2.990	40	30		AFEBRN
Cc1cccc(CCC#N)c1C	36203728	168863954	/nfs/dbraw/zinc/86/39/54/168863954.db2.gz	VODYLZTYIBTABE-UHFFFAOYSA-N	0	0	159.232	2.760	40	30		AFEBRN
Cc1cccc(CC#N)c1Cl	44370692	168864018	/nfs/dbraw/zinc/86/40/18/168864018.db2.gz	MFHAQCHUICRIFD-UHFFFAOYSA-N	0	0	165.623	2.715	40	30	in-vitro	AFEBRN
Cc1cccc(CCS)c1C	58518154	168864088	/nfs/dbraw/zinc/86/40/88/168864088.db2.gz	VUKUQIVNFNSKTO-UHFFFAOYSA-N	0	0	166.289	2.776	40	30		AFEBRN
Cc1cccn1Cc1ccc(C#N)cc1	167344077	168885206	/nfs/dbraw/zinc/88/52/06/168885206.db2.gz	LRTHAQXLVRZBJX-UHFFFAOYSA-N	0	0	196.253	2.717	40	30		AFEBRN
Cc1ccsc1CCS	95729254	168894890	/nfs/dbraw/zinc/89/48/90/168894890.db2.gz	LPFGODIUMKXURI-UHFFFAOYSA-N	0	0	158.291	2.529	40	30		AFEBRN
Cc1oc(N)c(C#N)c1-c1ccccc1	82531175	169009341	/nfs/dbraw/zinc/00/93/41/169009341.db2.gz	JIATZEPUEOXNGC-UHFFFAOYSA-N	0	0	198.225	2.709	40	30		AFEBRN
Cn1cccc1C#Cc1ccc(F)cc1	16382545	169048587	/nfs/dbraw/zinc/04/85/87/169048587.db2.gz	MJMFYKXSLNKRCM-UHFFFAOYSA-N	0	0	199.228	2.564	40	30		AFEBRN
F/C(=C/C(F)(F)F)C(F)(F)F	77026943	169070421	/nfs/dbraw/zinc/07/04/21/169070421.db2.gz	YIFLMZOLKQBEBO-OWOJBTEDSA-N	0	0	182.038	2.964	40	30		AFEBRN
FC(F)(F)C(F)(F)CCCS	38293050	169071030	/nfs/dbraw/zinc/07/10/30/169071030.db2.gz	OZRFWLLFSGXBOH-UHFFFAOYSA-N	0	0	194.168	2.894	40	30	in-vitro	AFEBRN
FC(F)(F)C#Cc1ccccc1	54965064	169071188	/nfs/dbraw/zinc/07/11/88/169071188.db2.gz	IOPDYTCCKSYLJG-UHFFFAOYSA-N	0	0	170.133	2.600	40	30		AFEBRN
FC(F)(F)C=CNCC(F)(F)F	100045174	169071196	/nfs/dbraw/zinc/07/11/96/169071196.db2.gz	PBUMZWRGZRIUCF-SWGQDTFXSA-N	0	0	193.090	2.572	40	30		AFEBRN
FC(F)(F)/C=N\Cc1ccccc1	100055113	169071224	/nfs/dbraw/zinc/07/12/24/169071224.db2.gz	SVXVQGHKZKUEIS-QPEQYQDCSA-N	0	0	187.164	2.820	40	30		AFEBRN
FC(F)(F)/C=N/Cc1ccccc1	34278721	169071481	/nfs/dbraw/zinc/07/14/81/169071481.db2.gz	SVXVQGHKZKUEIS-NTUHNPAUSA-N	0	0	187.164	2.820	40	30	in-vitro	AFEBRN
FC(F)(F)C=CNCC(F)(F)F	19795291	169071958	/nfs/dbraw/zinc/07/19/58/169071958.db2.gz	PBUMZWRGZRIUCF-OIXVIMQBSA-N	0	0	193.090	2.572	40	30		AFEBRN
Fc1ccc(CS)c(Cl)c1	19414866	169082808	/nfs/dbraw/zinc/08/28/08/169082808.db2.gz	DVAWWNQISAMREX-UHFFFAOYSA-N	0	0	176.643	2.909	40	30		AFEBRN
Fc1ccc(Cl)cc1CS	77266512	169083133	/nfs/dbraw/zinc/08/31/33/169083133.db2.gz	KNAQPVDICAQCHC-UHFFFAOYSA-N	0	0	176.643	2.909	40	30		AFEBRN
N#CCC(=Cc1cccs1)CC#N	96841	169093363	/nfs/dbraw/zinc/09/33/63/169093363.db2.gz	XFJGMGPUYWHTTL-UHFFFAOYSA-N	0	0	188.255	2.959	40	30		AFEBRN
N#CC1CCc2ccccc2CC1	95643262	169093387	/nfs/dbraw/zinc/09/33/87/169093387.db2.gz	VAIMWTWZWWKYJK-UHFFFAOYSA-N	0	0	171.243	2.705	40	30	in-vitro	AFEBRN
N#CCCCOc1c(F)cccc1F	88190325	169093892	/nfs/dbraw/zinc/09/38/92/169093892.db2.gz	YRHUYBJCRKZKHE-UHFFFAOYSA-N	0	0	197.184	2.647	40	30		AFEBRN
N#CCCCOc1cc(F)ccc1F	70819971	169093895	/nfs/dbraw/zinc/09/38/95/169093895.db2.gz	XMYWWZPVITUKMJ-UHFFFAOYSA-N	0	0	197.184	2.647	40	30		AFEBRN
N#CCCCOc1cc(F)cc(F)c1	54933031	169093899	/nfs/dbraw/zinc/09/38/99/169093899.db2.gz	FXKJCEDCFUAMRW-UHFFFAOYSA-N	0	0	197.184	2.647	40	30		AFEBRN
N#CCCc1cc(F)c(F)cc1F	104527184	169094706	/nfs/dbraw/zinc/09/47/06/169094706.db2.gz	VZKDKCKWEPSHGE-UHFFFAOYSA-N	0	0	185.148	2.560	40	30		AFEBRN
N#CCCc1cccc(OC(F)F)c1	78406369	169095004	/nfs/dbraw/zinc/09/50/04/169095004.db2.gz	BFINRDBXSRMQOT-UHFFFAOYSA-N	0	0	197.184	2.744	40	30		AFEBRN
N#CCCc1ccc2ccccc2n1	62566865	169095008	/nfs/dbraw/zinc/09/50/08/169095008.db2.gz	NBFVGYKTUXERLU-UHFFFAOYSA-N	0	0	182.226	2.691	40	30		AFEBRN
N#CCCc1ccc(Cl)cc1F	104516803	169095688	/nfs/dbraw/zinc/09/56/88/169095688.db2.gz	LZDHSZRAELHBEV-UHFFFAOYSA-N	0	0	183.613	2.935	40	30		AFEBRN
N#CCCc1ccnc2ccccc12	13281510	169095858	/nfs/dbraw/zinc/09/58/58/169095858.db2.gz	CZORFNVPQFBPOQ-UHFFFAOYSA-N	0	0	182.226	2.691	40	30		AFEBRN
N#CCCc1cccc2cnccc12	72206983	169096031	/nfs/dbraw/zinc/09/60/31/169096031.db2.gz	XQYSVRKKAWYSEB-UHFFFAOYSA-N	0	0	182.226	2.691	40	30		AFEBRN
N#CC[C@@H]1C[C@@H]1c1ccccc1	95093978	169100162	/nfs/dbraw/zinc/10/01/62/169100162.db2.gz	PIGHKMGUJVDMEM-GHMZBOCLSA-N	0	0	157.216	2.704	40	30		AFEBRN
N#CC[C@H](C#N)c1ccccc1Cl	41205125	169100618	/nfs/dbraw/zinc/10/06/18/169100618.db2.gz	UZIMSZWTOOTCFI-MRVPVSSYSA-N	0	0	190.633	2.861	40	30		AFEBRN
N#CC[C@@H](C#N)c1cccc(Cl)c1	41205126	169100767	/nfs/dbraw/zinc/10/07/67/169100767.db2.gz	XDJLHDHRTWUIQT-VIFPVBQESA-N	0	0	190.633	2.861	40	30		AFEBRN
N#CC[C@H](C#N)c1ccc(Cl)cc1	41205129	169100924	/nfs/dbraw/zinc/10/09/24/169100924.db2.gz	HDKXIEAROJEEDG-SECBINFHSA-N	0	0	190.633	2.861	40	30		AFEBRN
N#CCSc1c[nH]c2ccccc12	2565198	169100972	/nfs/dbraw/zinc/10/09/72/169100972.db2.gz	NYJACYLXVJMNOM-UHFFFAOYSA-N	0	0	188.255	2.784	40	30	in-vitro	AFEBRN
N#CC[C@H](C#N)c1cccc(Cl)c1	41205127	169101070	/nfs/dbraw/zinc/10/10/70/169101070.db2.gz	XDJLHDHRTWUIQT-SECBINFHSA-N	0	0	190.633	2.861	40	30		AFEBRN
N#CC[C@@H](C#N)c1ccccc1Cl	41205124	169101195	/nfs/dbraw/zinc/10/11/95/169101195.db2.gz	UZIMSZWTOOTCFI-QMMMGPOBSA-N	0	0	190.633	2.861	40	30		AFEBRN
N#CC[C@H]1C[C@@H]1c1ccccc1	95093976	169101823	/nfs/dbraw/zinc/10/18/23/169101823.db2.gz	PIGHKMGUJVDMEM-WDEREUQCSA-N	0	0	157.216	2.704	40	30		AFEBRN
N#CC[C@H]1C[C@H]1c1ccccc1	95093975	169101921	/nfs/dbraw/zinc/10/19/21/169101921.db2.gz	PIGHKMGUJVDMEM-QWRGUYRKSA-N	0	0	157.216	2.704	40	30		AFEBRN
N#CCc1ccc(-c2ccccc2)nc1	95635288	169101946	/nfs/dbraw/zinc/10/19/46/169101946.db2.gz	VZBFHKGVEZVALH-UHFFFAOYSA-N	0	0	194.237	2.815	40	30	in-vitro	AFEBRN
N#CCc1cc(Cl)cc2ncoc12	89261943	169102001	/nfs/dbraw/zinc/10/20/01/169102001.db2.gz	YYJIFQBNBRVWJF-UHFFFAOYSA-N	0	0	192.605	2.547	40	30		AFEBRN
N#CCc1ccc(C(F)F)cc1	44370603	169102654	/nfs/dbraw/zinc/10/26/54/169102654.db2.gz	BOJZRMBHKWCAKH-UHFFFAOYSA-N	0	0	167.158	2.690	40	30		AFEBRN
N#CCc1ccc2c(c1)CCCC2	75561495	169103315	/nfs/dbraw/zinc/10/33/15/169103315.db2.gz	AXGFMKFEMOBRMX-UHFFFAOYSA-N	0	0	171.243	2.631	40	30		AFEBRN
N#CCc1ccc(NC2CCC2)cc1	44481358	169103421	/nfs/dbraw/zinc/10/34/21/169103421.db2.gz	WQSNPPPJXXWGDS-UHFFFAOYSA-N	0	0	186.258	2.717	40	30		AFEBRN
N#CCc1ccccc1C(F)F	44369867	169103436	/nfs/dbraw/zinc/10/34/36/169103436.db2.gz	BZPZUXSCXCFTBO-UHFFFAOYSA-N	0	0	167.158	2.690	40	30		AFEBRN
N#CCc1ccc(Cl)c(F)c1F	261507081	169103739	/nfs/dbraw/zinc/10/37/39/169103739.db2.gz	FCJBEXNATSEZRX-UHFFFAOYSA-N	0	0	187.576	2.684	40	30		AFEBRN
N#CCc1cccc2c1CCCC2	196352765	169104384	/nfs/dbraw/zinc/10/43/84/169104384.db2.gz	NQVTXNNUBUKCAC-UHFFFAOYSA-N	0	0	171.243	2.631	40	30		AFEBRN
N#CCc1cccc(C(F)F)c1	44370654	169104633	/nfs/dbraw/zinc/10/46/33/169104633.db2.gz	ZZVXGIMRJPDIHB-UHFFFAOYSA-N	0	0	167.158	2.690	40	30		AFEBRN
N#CCc1cccn1-c1ccccc1	216095411	169104809	/nfs/dbraw/zinc/10/48/09/169104809.db2.gz	JHIDDOSIDSQNCD-UHFFFAOYSA-N	0	0	182.226	2.543	40	30		AFEBRN
N#CCc1nc2ccc(F)cc2s1	45236789	169106342	/nfs/dbraw/zinc/10/63/42/169106342.db2.gz	UZLYTHPJJKORPV-UHFFFAOYSA-N	0	0	192.218	2.501	40	30	in-vitro	AFEBRN
N#C[C@@H]1CCC2(C1)SCCCS2	217905071	169108644	/nfs/dbraw/zinc/10/86/44/169108644.db2.gz	CYEQCMMSBYHQNS-MRVPVSSYSA-N	0	0	199.344	2.876	40	30		AFEBRN
N#C[C@@H]1CCc2cc(Cl)ccc21	34385334	169108892	/nfs/dbraw/zinc/10/88/92/169108892.db2.gz	ISXKBERZGFQBTM-QMMMGPOBSA-N	0	0	177.634	2.893	40	30	in-vitro	AFEBRN
N#C[C@H](C=O)c1cccc2ccccc12	22126386	169110112	/nfs/dbraw/zinc/11/01/12/169110112.db2.gz	ZBZSVJKHDLJXEQ-LLVKDONJSA-N	0	0	195.221	2.646	40	30		AFEBRN
N#C[C@H]1CCc2cc(Cl)ccc21	34385333	169111434	/nfs/dbraw/zinc/11/14/34/169111434.db2.gz	ISXKBERZGFQBTM-MRVPVSSYSA-N	0	0	177.634	2.893	40	30	in-vitro	AFEBRN
N#C[C@H]1CCC2(C1)SCCCS2	217905134	169112442	/nfs/dbraw/zinc/11/24/42/169112442.db2.gz	CYEQCMMSBYHQNS-QMMMGPOBSA-N	0	0	199.344	2.876	40	30		AFEBRN
N#C[C@]1(c2ccccc2)CCCC(=O)C1	39209118	169112846	/nfs/dbraw/zinc/11/28/46/169112846.db2.gz	DIZZXKVLUVVYPD-ZDUSSCGKSA-N	0	0	199.253	2.591	40	30		AFEBRN
N#Cc1c(Cl)[nH]c2ccccc12	38523266	169114455	/nfs/dbraw/zinc/11/44/55/169114455.db2.gz	TWGXDANYSJKXEW-UHFFFAOYSA-N	0	0	176.606	2.693	40	30		AFEBRN
N#Cc1cc(C2CC2)n2c1CCCC2	218298407	169114727	/nfs/dbraw/zinc/11/47/27/169114727.db2.gz	QRTFGBSXABOUEF-UHFFFAOYSA-N	0	0	186.258	2.573	40	30		AFEBRN
N#Cc1c[nH]c2cccc(Cl)c12	66339031	169114919	/nfs/dbraw/zinc/11/49/19/169114919.db2.gz	GETNWFHVVSHRPS-UHFFFAOYSA-N	0	0	176.606	2.693	40	30		AFEBRN
N#Cc1c([N+](=O)[O-])ccc2ccccc12	71256608	169115300	/nfs/dbraw/zinc/11/53/00/169115300.db2.gz	DJGQBOSVQXYJBE-UHFFFAOYSA-N	0	0	198.181	2.620	40	30		AFEBRN
N#Cc1c[nH]cc1-c1cccs1	72207396	169115690	/nfs/dbraw/zinc/11/56/90/169115690.db2.gz	LSJKJYDXBQAZDZ-UHFFFAOYSA-N	0	0	174.228	2.615	40	30		AFEBRN
N#Cc1cc(C#N)c2ccccc2c1	34538950	169116015	/nfs/dbraw/zinc/11/60/15/169116015.db2.gz	CMDWPFFYPYYSEO-UHFFFAOYSA-N	0	0	178.194	2.583	40	30		AFEBRN
N#Cc1c[nH]c2c(Cl)cccc12	16697485	169116028	/nfs/dbraw/zinc/11/60/28/169116028.db2.gz	OEVSYHNNZOKQFD-UHFFFAOYSA-N	0	0	176.606	2.693	40	30		AFEBRN
N#Cc1cc(Cl)c(C#N)c(Cl)c1	45919869	169116321	/nfs/dbraw/zinc/11/63/21/169116321.db2.gz	YGIIDUBPHDFUDS-UHFFFAOYSA-N	0	0	197.024	2.737	40	30		AFEBRN
N#Cc1cc(NCC2CC2)ccc1F	51635882	169118229	/nfs/dbraw/zinc/11/82/29/169118229.db2.gz	RZOKTLGYKKXHJB-UHFFFAOYSA-N	0	0	190.221	2.519	40	30		AFEBRN
N#Cc1cc([N+](=O)[O-])cc2ccccc12	96524031	169118516	/nfs/dbraw/zinc/11/85/16/169118516.db2.gz	XEKYKQMZVDPEBX-UHFFFAOYSA-N	0	0	198.181	2.620	40	30		AFEBRN
N#Cc1cc2ccccc2cc1F	71256584	169118772	/nfs/dbraw/zinc/11/87/72/169118772.db2.gz	QTFFIQLGKSGCNH-UHFFFAOYSA-N	0	0	171.174	2.851	40	30		AFEBRN
N#Cc1ccc(-c2ccccc2C#N)o1	22124280	169119438	/nfs/dbraw/zinc/11/94/38/169119438.db2.gz	LRDJLAYDWYRLNU-UHFFFAOYSA-N	0	0	194.193	2.690	40	30		AFEBRN
N#Cc1ccc(C=O)c2ccccc12	71256732	169119569	/nfs/dbraw/zinc/11/95/69/169119569.db2.gz	WIAMQBXMFYHQGY-UHFFFAOYSA-N	0	0	181.194	2.524	40	30		AFEBRN
N#Cc1ccc(-c2cccc(F)n2)cc1	91365895	169120158	/nfs/dbraw/zinc/12/01/58/169120158.db2.gz	WWSFSGAVGHHTHY-UHFFFAOYSA-N	0	0	198.200	2.759	40	30		AFEBRN
N#Cc1ccc(-c2ccccc2)cc1O	47207451	169120539	/nfs/dbraw/zinc/12/05/39/169120539.db2.gz	DKLJNQAGZBVPLO-UHFFFAOYSA-N	0	0	195.221	2.931	40	30		AFEBRN
N#Cc1ccc(CCc2ccccc2)[nH]1	226029124	169121002	/nfs/dbraw/zinc/12/10/02/169121002.db2.gz	MYPNXKSBDMHBSP-UHFFFAOYSA-N	0	0	196.253	2.672	40	30		AFEBRN
N#Cc1ccc(Cl)c2cccnc12	34382596	169121037	/nfs/dbraw/zinc/12/10/37/169121037.db2.gz	VNFGJIWZVKDQQV-UHFFFAOYSA-N	0	0	188.617	2.760	40	30		AFEBRN
N#Cc1ccc(F)c2ccsc12	115971797	169122206	/nfs/dbraw/zinc/12/22/06/169122206.db2.gz	HUXDVYLMXJTGTK-UHFFFAOYSA-N	0	0	177.203	2.912	40	30		AFEBRN
N#Cc1ccc2c([N+](=O)[O-])cccc2c1	6567637	169123310	/nfs/dbraw/zinc/12/33/10/169123310.db2.gz	YUUANIXNRRILDA-UHFFFAOYSA-N	0	0	198.181	2.620	40	30		AFEBRN
N#Cc1ccc2c(c1)CCCC=C2	16083256	169123476	/nfs/dbraw/zinc/12/34/76/169123476.db2.gz	CQKDAKULDCROFT-UHFFFAOYSA-N	0	0	169.227	2.908	40	30		AFEBRN
N#Cc1cccc(OCC2=CCC2)c1	217793519	169124032	/nfs/dbraw/zinc/12/40/32/169124032.db2.gz	XTNNYSDENMISRI-UHFFFAOYSA-N	0	0	185.226	2.657	40	30		AFEBRN
N#Cc1cccc2cccc(C#N)c12	71255764	169125270	/nfs/dbraw/zinc/12/52/70/169125270.db2.gz	XBENBKUMYAUPFF-UHFFFAOYSA-N	0	0	178.194	2.583	40	30		AFEBRN
N#Cc1cccc2cc(F)ccc12	71256713	169125273	/nfs/dbraw/zinc/12/52/73/169125273.db2.gz	FSKVXOJSOLRCMH-UHFFFAOYSA-N	0	0	171.174	2.851	40	30		AFEBRN
N#Cc1cccc2c(C=O)cccc12	71256864	169125440	/nfs/dbraw/zinc/12/54/40/169125440.db2.gz	POSKUVODWVNVBQ-UHFFFAOYSA-N	0	0	181.194	2.524	40	30		AFEBRN
N#Cc1cccc2c(F)cccc12	34622650	169125454	/nfs/dbraw/zinc/12/54/54/169125454.db2.gz	BOEPPNAJNXOIOB-UHFFFAOYSA-N	0	0	171.174	2.851	40	30		AFEBRN
N#Cc1cccc2ccnc(Cl)c12	82766576	169125466	/nfs/dbraw/zinc/12/54/66/169125466.db2.gz	VWETWCDYGCJQFI-UHFFFAOYSA-N	0	0	188.617	2.760	40	30	in-vitro	AFEBRN
N#Cc1cccc2nccc(Cl)c12	95635270	169125534	/nfs/dbraw/zinc/12/55/34/169125534.db2.gz	CZFLCFMMESPBGQ-UHFFFAOYSA-N	0	0	188.617	2.760	40	30	in-vitro	AFEBRN
N#Cc1cccc2ccc(C=O)cc12	71256868	169125582	/nfs/dbraw/zinc/12/55/82/169125582.db2.gz	CDWBJHLTJYJGKQ-UHFFFAOYSA-N	0	0	181.194	2.524	40	30		AFEBRN
N#Cc1cccc2cccc(F)c12	71256635	169125970	/nfs/dbraw/zinc/12/59/70/169125970.db2.gz	QDRCWUOWZDTVKI-UHFFFAOYSA-N	0	0	171.174	2.851	40	30		AFEBRN
N#Cc1cccnc1Nc1ccccc1	19481142	169126359	/nfs/dbraw/zinc/12/63/59/169126359.db2.gz	SXZFBJOURDKQMY-UHFFFAOYSA-N	0	0	195.225	2.697	40	30		AFEBRN
N#Cc1cccn1C1CCCCC1	160443038	169126793	/nfs/dbraw/zinc/12/67/93/169126793.db2.gz	CLWPKLAZNOWLRQ-UHFFFAOYSA-N	0	0	174.247	2.865	40	30		AFEBRN
N#Cc1cncc(-c2cccc(F)c2)c1	47203954	169128367	/nfs/dbraw/zinc/12/83/67/169128367.db2.gz	KDADCYNNPZUICH-UHFFFAOYSA-N	0	0	198.200	2.759	40	30		AFEBRN
N#Cc1cnc2ccc(Cl)cc2c1	72242838	169128456	/nfs/dbraw/zinc/12/84/56/169128456.db2.gz	DSTLUHCGCLXVMW-UHFFFAOYSA-N	0	0	188.617	2.760	40	30		AFEBRN
N#Cc1cncc(-c2ccccc2F)c1	47203953	169129271	/nfs/dbraw/zinc/12/92/71/169129271.db2.gz	NLQFMMIMJYQRIX-UHFFFAOYSA-N	0	0	198.200	2.759	40	30		AFEBRN
N#Cc1cnc2cc(Cl)ccc2c1	95830420	169129290	/nfs/dbraw/zinc/12/92/90/169129290.db2.gz	VDFWQGWLOIECJZ-UHFFFAOYSA-N	0	0	188.617	2.760	40	30		AFEBRN
N#Cc1cncc(-c2ccc(F)cc2)c1	47203955	169129516	/nfs/dbraw/zinc/12/95/16/169129516.db2.gz	ZRHFEKRFDPUAMI-UHFFFAOYSA-N	0	0	198.200	2.759	40	30		AFEBRN
N#Cc1csnc1-c1ccccc1	3637492	169129966	/nfs/dbraw/zinc/12/99/66/169129966.db2.gz	LKHZZEODTDWANF-UHFFFAOYSA-N	0	0	186.239	2.682	40	30		AFEBRN
N#Cc1cncc2c1CCCCCC2	242592436	169129993	/nfs/dbraw/zinc/12/99/93/169129993.db2.gz	OUPJHWXDEDNGHF-UHFFFAOYSA-N	0	0	186.258	2.612	40	30		AFEBRN
N#Cc1cnccc1-c1ccccc1	33835923	169130770	/nfs/dbraw/zinc/13/07/70/169130770.db2.gz	ACKSTMUOXBUQHJ-UHFFFAOYSA-N	0	0	180.210	2.620	40	30		AFEBRN
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O/N=C1\CCCC#CCCCC1	336514	169313989	/nfs/dbraw/zinc/31/39/89/169313989.db2.gz	IPNXBIUNRHVWMX-KHPPLWFESA-N	0	0	165.236	2.564	40	30		AFEBRN
O/N=C/c1c[nH]c2cccc(Cl)c12	83302207	169314087	/nfs/dbraw/zinc/31/40/87/169314087.db2.gz	QPIWYUBEKZHDOF-LFYBBSHMSA-N	0	0	194.621	2.629	40	30		AFEBRN
O/N=C/c1cc(Cl)cc(Cl)c1	111622	169314105	/nfs/dbraw/zinc/31/41/05/169314105.db2.gz	AVZFLLLFEIZFGB-ONNFQVAWSA-N	0	0	190.029	2.802	40	30	in-vitro	AFEBRN
O/N=C1/CCc2ccccc2[C@@H]2C[C@H]12	104289487	169314120	/nfs/dbraw/zinc/31/41/20/169314120.db2.gz	LZBDAMONDZSCJD-SHVDWDIKSA-N	0	0	187.242	2.567	40	30		AFEBRN
O/N=C/c1c[nH]c2ccc(Cl)cc12	83302160	169314154	/nfs/dbraw/zinc/31/41/54/169314154.db2.gz	JRECRRMZQAVUEI-LFYBBSHMSA-N	0	0	194.621	2.629	40	30		AFEBRN
O/N=C1/CCc2c1ccc1ccccc21	104262687	169314401	/nfs/dbraw/zinc/31/44/01/169314401.db2.gz	KFJADDAPVIBYDU-YPKPFQOOSA-N	0	0	197.237	2.964	40	30		AFEBRN
O/N=C1/CC[C@@H]2CCCC[C@@H]2C1	5566923	169314431	/nfs/dbraw/zinc/31/44/31/169314431.db2.gz	FWHMNAVULOVKOS-KECLLJLKSA-N	0	0	167.252	2.807	40	30		AFEBRN
O/N=C1/CCCCc2ccccc21	13152232	169314443	/nfs/dbraw/zinc/31/44/43/169314443.db2.gz	ADICYZCHPFSRFC-QXMHVHEDSA-N	0	0	175.231	2.591	40	30		AFEBRN
O/N=C1/Cc2cccc3cccc1c23	18011449	169314567	/nfs/dbraw/zinc/31/45/67/169314567.db2.gz	YBYBQPOXHIHVOX-QBFSEMIESA-N	0	0	183.210	2.574	40	30		AFEBRN
O/N=C/c1cccc2ccccc12	4705956	169314575	/nfs/dbraw/zinc/31/45/75/169314575.db2.gz	FCTGROAUXINHMH-XYOKQWHBSA-N	0	0	171.199	2.648	40	30		AFEBRN
O/N=C/c1c[nH]c2c(Cl)cccc12	83302133	169314637	/nfs/dbraw/zinc/31/46/37/169314637.db2.gz	ZNWJZLYDASQYSZ-LFYBBSHMSA-N	0	0	194.621	2.629	40	30		AFEBRN
O/N=C1\CCc2c1ccc1ccccc21	17836108	169314957	/nfs/dbraw/zinc/31/49/57/169314957.db2.gz	KFJADDAPVIBYDU-BUHFOSPRSA-N	0	0	197.237	2.964	40	30		AFEBRN
O/N=C1\CC[C@@H]2CCCC[C@@H]2C1	104152279	169314979	/nfs/dbraw/zinc/31/49/79/169314979.db2.gz	FWHMNAVULOVKOS-LLSMPOEESA-N	0	0	167.252	2.807	40	30		AFEBRN
O/N=C\c1cccc2ccccc12	100468421	169315126	/nfs/dbraw/zinc/31/51/26/169315126.db2.gz	FCTGROAUXINHMH-WQLSENKSSA-N	0	0	171.199	2.648	40	30		AFEBRN
O/N=C1\CCC[C@@H]2CCCC[C@@H]12	4722444	169315171	/nfs/dbraw/zinc/31/51/71/169315171.db2.gz	GRJRDRAWBRAMAO-LLSMPOEESA-N	0	0	167.252	2.807	40	30		AFEBRN
O/N=C\c1ccc(-c2ccccc2)o1	100498938	169315301	/nfs/dbraw/zinc/31/53/01/169315301.db2.gz	GLCZLSZSLPOQPJ-WQLSENKSSA-N	0	0	187.198	2.755	40	30		AFEBRN
O/N=C1\CC[C@@H]2CCCC[C@H]2C1	5371003	169315320	/nfs/dbraw/zinc/31/53/20/169315320.db2.gz	FWHMNAVULOVKOS-IYORNCFKSA-N	0	0	167.252	2.807	40	30		AFEBRN
O/N=C1\CCC[C@@H]2CCCC[C@H]12	17313585	169315335	/nfs/dbraw/zinc/31/53/35/169315335.db2.gz	GRJRDRAWBRAMAO-IYORNCFKSA-N	0	0	167.252	2.807	40	30		AFEBRN
O/N=C1\Cc2cccc3cccc1c23	100949261	169315362	/nfs/dbraw/zinc/31/53/62/169315362.db2.gz	YBYBQPOXHIHVOX-ACCUITESSA-N	0	0	183.210	2.574	40	30		AFEBRN
O/N=C\c1ccc(Cl)c(Cl)c1	4701156	169315462	/nfs/dbraw/zinc/31/54/62/169315462.db2.gz	ROBIUDOANJUDHD-WMZJFQQLSA-N	0	0	190.029	2.802	40	30	in-vitro	AFEBRN
O/N=C\c1cc(Cl)cc(Cl)c1	100468257	169315564	/nfs/dbraw/zinc/31/55/64/169315564.db2.gz	AVZFLLLFEIZFGB-WMZJFQQLSA-N	0	0	190.029	2.802	40	30		AFEBRN
O=C(C1=CCCC1)c1ccccc1	50325073	169315926	/nfs/dbraw/zinc/31/59/26/169315926.db2.gz	QPSWNEGDKNKWFL-UHFFFAOYSA-N	0	0	172.227	2.980	40	30		AFEBRN
O=C1C=CC[C@@H](c2ccccc2)C1	72209367	169366289	/nfs/dbraw/zinc/36/62/89/169366289.db2.gz	VXDPCLQPBZKKSK-LLVKDONJSA-N	0	0	172.227	2.689	40	30		AFEBRN
O=C1C=CCC/C1=C\c1ccccc1	1587410	169366399	/nfs/dbraw/zinc/36/63/99/169366399.db2.gz	CZJKWOZAWZLOBF-ZRDIBKRKSA-N	0	0	184.238	2.989	40	30		AFEBRN
O=C1C=C[C@]23CC[C@H](CCC2=C1)C3	71785594	169367461	/nfs/dbraw/zinc/36/74/61/169367461.db2.gz	MGSDMUFFIRTTFB-CABZTGNLSA-N	0	0	174.243	2.632	40	30		AFEBRN
O=C1C=C[C@@H]2C=C[C@H]1c1ccccc12	39253966	169367774	/nfs/dbraw/zinc/36/77/74/169367774.db2.gz	DXIYOZAZYMZGGZ-CABZTGNLSA-N	0	0	182.222	2.563	40	30		AFEBRN
O=C1C=C[C@H]2C=C[C@@H]1c1ccccc12	39253967	169367937	/nfs/dbraw/zinc/36/79/37/169367937.db2.gz	DXIYOZAZYMZGGZ-BXKDBHETSA-N	0	0	182.222	2.563	40	30		AFEBRN
O=C1C=CC[C@H](c2ccccc2)C1	72209368	169368043	/nfs/dbraw/zinc/36/80/43/169368043.db2.gz	VXDPCLQPBZKKSK-NSHDSACASA-N	0	0	172.227	2.689	40	30		AFEBRN
O=C1CCC(O)=C1C1CCCCC1	100040577	169369507	/nfs/dbraw/zinc/36/95/07/169369507.db2.gz	JBLWIYNUTXUXIZ-UHFFFAOYSA-N	0	0	180.247	2.742	40	30		AFEBRN
O=C1CCCC=C1c1ccccc1	967225	169370657	/nfs/dbraw/zinc/37/06/57/169370657.db2.gz	QBKAQTWEICLWHV-UHFFFAOYSA-N	0	0	172.227	2.823	40	30		AFEBRN
O=C1CCCC/C1=C/c1ccco1	1735463	169371001	/nfs/dbraw/zinc/37/10/01/169371001.db2.gz	XLILSZDCLCSYMR-HJWRWDBZSA-N	0	0	176.215	2.806	40	30		AFEBRN
O=CCCCCc1ccccc1	44082642	169396442	/nfs/dbraw/zinc/39/64/42/169396442.db2.gz	FINOPSACFXSAKB-UHFFFAOYSA-N	0	0	162.232	2.598	40	30	in-vitro	AFEBRN
O=CCCc1cccc2ccccc12	43502305	169396536	/nfs/dbraw/zinc/39/65/36/169396536.db2.gz	JBYOVYVITUEWAD-UHFFFAOYSA-N	0	0	184.238	2.971	40	30		AFEBRN
O=CCCc1ccc(F)c(Cl)c1	71499948	169396587	/nfs/dbraw/zinc/39/65/87/169396587.db2.gz	RUZDLPUZAMKBMP-UHFFFAOYSA-N	0	0	186.613	2.611	40	30		AFEBRN
O=CCCCc1ccc(Cl)cc1	19728727	169396600	/nfs/dbraw/zinc/39/66/00/169396600.db2.gz	MZEUQQZAOOGGMC-UHFFFAOYSA-N	0	0	182.650	2.862	40	30		AFEBRN
O=CCCCc1c[nH]c2ccccc12	79710498	169396720	/nfs/dbraw/zinc/39/67/20/169396720.db2.gz	JEWJKXCTSJPXSF-UHFFFAOYSA-N	0	0	187.242	2.690	40	30		AFEBRN
O=CCc1ccc(Cl)cc1Cl	2581076	169397724	/nfs/dbraw/zinc/39/77/24/169397724.db2.gz	MMJDYUOVXFOHQH-UHFFFAOYSA-N	0	0	189.041	2.735	40	30	in-vitro	AFEBRN
O=CCc1cccc(Cl)c1Cl	43502227	169397778	/nfs/dbraw/zinc/39/77/78/169397778.db2.gz	BTRPFUUMJDFUAF-UHFFFAOYSA-N	0	0	189.041	2.735	40	30		AFEBRN
O=CCSc1ccccc1Cl	43803928	169398076	/nfs/dbraw/zinc/39/80/76/169398076.db2.gz	NOKDCWGJBXHAAO-UHFFFAOYSA-N	0	0	186.663	2.631	40	30		AFEBRN
O=C[C@@H]1C[C@H]1c1ccc(Cl)c(F)c1	96530105	169399982	/nfs/dbraw/zinc/39/99/82/169399982.db2.gz	FXXJAPHHJGRRLW-YUMQZZPRSA-N	0	0	198.624	2.782	40	30		AFEBRN
O=C[C@H]1C[C@H]1c1ccc(Cl)c(F)c1	96530102	169401523	/nfs/dbraw/zinc/40/15/23/169401523.db2.gz	FXXJAPHHJGRRLW-SFYZADRCSA-N	0	0	198.624	2.782	40	30		AFEBRN
O=NC(F)(C(F)(F)F)C(F)(F)F	4348151	169408968	/nfs/dbraw/zinc/40/89/68/169408968.db2.gz	WOJKTSOYJLOODF-UHFFFAOYSA-N	0	0	199.025	2.543	40	30		AFEBRN
ON=C1CCCCCCCC1	5031817	169441129	/nfs/dbraw/zinc/44/11/29/169441129.db2.gz	DBAFMGRTCBZICI-UHFFFAOYSA-N	0	0	155.241	2.951	40	30		AFEBRN
ON=Cc1ccc2ccccc2c1	252370141	169441726	/nfs/dbraw/zinc/44/17/26/169441726.db2.gz	VJSUSMMBIMGSHW-UHFFFAOYSA-N	0	0	171.199	2.648	40	30		AFEBRN
[O-]c1ccc([S+]2CCCCC2)cc1	5005673	169457820	/nfs/dbraw/zinc/45/78/20/169457820.db2.gz	JBTBXXTYLSJCHQ-UHFFFAOYSA-O	0	0	195.307	2.553	40	30		AFEBRN
c1ccc(C[C@]23CCCC[C@H]2O3)cc1	1646262	169475735	/nfs/dbraw/zinc/47/57/35/169475735.db2.gz	UYTMWSPGDHTXIO-CHWSQXEVSA-N	0	0	188.270	2.941	40	30		AFEBRN
Cc1ccc(C#N)c(NC(C)C)c1	155219	170991951	/nfs/dbraw/zinc/99/19/51/170991951.db2.gz	HVKRBGJBJXDAGA-UHFFFAOYSA-N	0	0	174.247	2.687	40	30	in-vitro	AFEBRN
N#Cc1cccc(-c2ccccc2N)c1	1258443	170997032	/nfs/dbraw/zinc/99/70/32/170997032.db2.gz	KXRYHICCVXVBRN-UHFFFAOYSA-N	0	0	194.237	2.807	40	30		AFEBRN
N#CC1(Nc2ccccc2)CCCC1	1683938	171000360	/nfs/dbraw/zinc/00/03/60/171000360.db2.gz	GRAGBIOSSZYBKG-UHFFFAOYSA-N	0	0	186.258	2.935	40	30		AFEBRN
CC(C)=CCC(C)(C)C=O	1845399	171002589	/nfs/dbraw/zinc/00/25/89/171002589.db2.gz	TVJYZLLDEHOCJE-UHFFFAOYSA-N	0	0	140.226	2.568	40	30		AFEBRN
CCCCCCCCOC	1845535	171002754	/nfs/dbraw/zinc/00/27/54/171002754.db2.gz	RIAWWRJHTAZJSU-UHFFFAOYSA-N	0	0	144.258	2.993	40	30		AFEBRN
CCC/C=C1/CCCCC1=O	2044194	171004254	/nfs/dbraw/zinc/00/42/54/171004254.db2.gz	MYSLPKPAMDRDGE-TWGQIWQCSA-N	0	0	152.237	2.856	40	30		AFEBRN
C=CCCCC(C)C	2037468	171004279	/nfs/dbraw/zinc/00/42/79/171004279.db2.gz	DFVOXRAAHOJJBN-UHFFFAOYSA-N	0	0	112.216	2.999	40	30		AFEBRN
C=CC(=C)C[C@@H](O)CC(C)C	2517048	171005952	/nfs/dbraw/zinc/00/59/52/171005952.db2.gz	RHAXCOKCIAVHPB-JTQLQIEISA-N	0	0	154.253	2.526	40	30	in-vitro	AFEBRN
C=C(CCOC(C)=O)c1ccccc1	2559337	171007399	/nfs/dbraw/zinc/00/73/99/171007399.db2.gz	RIKRCGVPSVKZJW-UHFFFAOYSA-N	0	0	190.242	2.653	40	30		AFEBRN
CC1(C)[C@H]2C=CC(=O)[C@]1(C)CC2	4266947	171011716	/nfs/dbraw/zinc/01/17/16/171011716.db2.gz	ZSZFKHLQKIUVGD-KWQFWETISA-N	0	0	164.248	2.568	40	30		AFEBRN
COC1=CC(=O)[C@@]2(C)CC[C@@H]1C2(C)C	4266941	171011745	/nfs/dbraw/zinc/01/17/45/171011745.db2.gz	LCWZVIODSIIJGJ-QPUJVOFHSA-N	0	0	194.274	2.542	40	30		AFEBRN
COC1=CC(=O)[C@]2(C)CC[C@H]1C2(C)C	4266942	171011821	/nfs/dbraw/zinc/01/18/21/171011821.db2.gz	LCWZVIODSIIJGJ-PELKAZGASA-N	0	0	194.274	2.542	40	30		AFEBRN
CC1(C)[C@H]2C=C/C(=N\O)[C@]1(C)CC2	4266995	171011965	/nfs/dbraw/zinc/01/19/65/171011965.db2.gz	VVLVKIUAFXAMBW-ZACSFURMSA-N	0	0	179.263	2.829	40	30		AFEBRN
CCO/N=C(\C)c1ccc(F)c(F)c1	4276811	171011970	/nfs/dbraw/zinc/01/19/70/171011970.db2.gz	RSRSXQRNRHQKNV-NTUHNPAUSA-N	0	0	199.200	2.725	40	30		AFEBRN
CC(C)=C1CC(=C(C)C)C1=O	4273554	171012142	/nfs/dbraw/zinc/01/21/42/171012142.db2.gz	ZUNLZBCQKRTXOW-UHFFFAOYSA-N	0	0	150.221	2.632	40	30		AFEBRN
N#CCC1=CCCc2ccccc21	4285352	171012365	/nfs/dbraw/zinc/01/23/65/171012365.db2.gz	MUZZFWWKQIYSPV-UHFFFAOYSA-N	0	0	169.227	2.930	40	30		AFEBRN
N#CCC1CCCCCC1	4691783	171013666	/nfs/dbraw/zinc/01/36/66/171013666.db2.gz	KJMMTXAYZTXUQO-UHFFFAOYSA-N	0	0	137.226	2.870	40	30		AFEBRN
CC(C)/C=N/OCCc1ccccc1	5048422	171014431	/nfs/dbraw/zinc/01/44/31/171014431.db2.gz	FXNNFQSADARVTQ-JLHYYAGUSA-N	0	0	191.274	2.888	40	30		AFEBRN
O=C(/C=C\c1ccccc1)C1CC1	5179606	171015542	/nfs/dbraw/zinc/01/55/42/171015542.db2.gz	OIPDQFASJNLEME-TWGQIWQCSA-N	0	0	172.227	2.679	40	30		AFEBRN
CC(C)C(=O)C1=CCCCC1	5358781	171016846	/nfs/dbraw/zinc/01/68/46/171016846.db2.gz	CZUHTUVRLZFIGP-UHFFFAOYSA-N	0	0	152.237	2.712	40	30		AFEBRN
C=CCCC/C=C/COC	5511485	171017291	/nfs/dbraw/zinc/01/72/91/171017291.db2.gz	MIJJHRIQVWIQGL-BQYQJAHWSA-N	0	0	140.226	2.545	40	30		AFEBRN
CC(=O)/C=C/c1cccc(N=S)c1	5601799	171017643	/nfs/dbraw/zinc/01/76/43/171017643.db2.gz	KOHZLWLARBLXOT-AATRIKPKSA-N	0	0	191.255	2.651	40	30		AFEBRN
CC(C)=CC(=O)SC(C)C	5761027	171018142	/nfs/dbraw/zinc/01/81/42/171018142.db2.gz	IZVXTRDVESJRTA-UHFFFAOYSA-N	0	0	158.266	2.621	40	30	endogenous,in-man	AFEBRN
COc1ccc2c(C#N)cccc2c1	6018908	171019088	/nfs/dbraw/zinc/01/90/88/171019088.db2.gz	PGQFNNJLLVRLLW-UHFFFAOYSA-N	0	0	183.210	2.720	40	30	in-vitro	AFEBRN
O=C(/C=C/c1ccncc1)c1ccco1	5933603	171019255	/nfs/dbraw/zinc/01/92/55/171019255.db2.gz	GDDOEQSZYMBMAZ-ONEGZZNKSA-N	0	0	199.209	2.571	40	30		AFEBRN
N#Cc1ccc2c(c1)[C@@H]1C=C[C@H]2C1	6093970	171019392	/nfs/dbraw/zinc/01/93/92/171019392.db2.gz	JYHOGTDMPYFPGQ-VHSXEESVSA-N	0	0	167.211	2.699	40	30		AFEBRN
N#Cc1ccc2c(c1)[C@H]1C=C[C@@H]2C1	6093967	171019416	/nfs/dbraw/zinc/01/94/16/171019416.db2.gz	JYHOGTDMPYFPGQ-ZJUUUORDSA-N	0	0	167.211	2.699	40	30		AFEBRN
N#CC(=S)Nc1cccc(Cl)c1	6511609	171020434	/nfs/dbraw/zinc/02/04/34/171020434.db2.gz	QUILNKKTILOYNC-UHFFFAOYSA-N	0	0	196.662	2.603	40	30		AFEBRN
N#CCCCOc1ccc(F)c(F)c1	35732544	171021880	/nfs/dbraw/zinc/02/18/80/171021880.db2.gz	FUDIAIHGQDPUGB-UHFFFAOYSA-N	0	0	197.184	2.647	40	30		AFEBRN
CC(C)C(=O)/C=C\c1ccccc1	12494801	171025820	/nfs/dbraw/zinc/02/58/20/171025820.db2.gz	CAXIQKXPSQYDIR-HJWRWDBZSA-N	0	0	174.243	2.925	40	30		AFEBRN
CC(=O)/C=C(\C)C(C)(C)C	13407792	171027239	/nfs/dbraw/zinc/02/72/39/171027239.db2.gz	LPARYLNSXBSISE-VOTSOKGWSA-N	0	0	140.226	2.568	40	30		AFEBRN
C=C(C)[C@@H]1CC=C(C)/C(=N\O)C1	13407859	171027607	/nfs/dbraw/zinc/02/76/07/171027607.db2.gz	JOAADLZWSUDMHZ-ZAGORRGESA-N	0	0	165.236	2.749	40	30		AFEBRN
N#CCC(=O)c1cc(F)ccc1Cl	16159897	171030285	/nfs/dbraw/zinc/03/02/85/171030285.db2.gz	JOERVLKBXVTRHK-UHFFFAOYSA-N	0	0	197.596	2.575	40	30	in-vitro	AFEBRN
N#CCC(=O)c1ccc(F)cc1Cl	16159896	171030495	/nfs/dbraw/zinc/03/04/95/171030495.db2.gz	MIOTWPYHVPCPKT-UHFFFAOYSA-N	0	0	197.596	2.575	40	30		AFEBRN
O=C1C=Cc2ccc(O)c3cccc1c23	16431487	171030619	/nfs/dbraw/zinc/03/06/19/171030619.db2.gz	RTFXINFACWRPDI-UHFFFAOYSA-N	0	0	196.205	2.755	40	30		AFEBRN
CC(C)CC(=O)/C=C\c1ccco1	17158877	171031159	/nfs/dbraw/zinc/03/11/59/171031159.db2.gz	ARPBBWPSIYPLJI-WAYWQWQTSA-N	0	0	178.231	2.908	40	30		AFEBRN
CC(C)/C=N\OCCc1ccccc1	16922890	171031253	/nfs/dbraw/zinc/03/12/53/171031253.db2.gz	FXNNFQSADARVTQ-RAXLEYEMSA-N	0	0	191.274	2.888	40	30		AFEBRN
CCC/N=C(C)\C(C)=N/CCC	17162070	171031502	/nfs/dbraw/zinc/03/15/02/171031502.db2.gz	NUNHRUFFBWSJKW-HWAYABPNSA-N	0	0	168.284	2.728	40	30		AFEBRN
CCC/C=N\C(CCC)=N\C	17354472	171031823	/nfs/dbraw/zinc/03/18/23/171031823.db2.gz	FSIWULWDBWWHOK-PGGWCAKNSA-N	0	0	154.257	2.686	40	30		AFEBRN
CCC/C=N/C(CCC)=N\C	18192065	171033070	/nfs/dbraw/zinc/03/30/70/171033070.db2.gz	FSIWULWDBWWHOK-LMMFKTOUSA-N	0	0	154.257	2.686	40	30		AFEBRN
Cc1ccc2[nH]c(C)c(C#N)c2c1	19724767	171035374	/nfs/dbraw/zinc/03/53/74/171035374.db2.gz	YHONUHLHTVNSLI-UHFFFAOYSA-N	0	0	170.215	2.656	40	30		AFEBRN
N#C[C@@H](C=O)c1cccc2ccccc12	22126389	171041720	/nfs/dbraw/zinc/04/17/20/171041720.db2.gz	ZBZSVJKHDLJXEQ-NSHDSACASA-N	0	0	195.221	2.646	40	30		AFEBRN
O=C1C=C(Cl)C[C@@H](c2ccco2)C1	22126737	171042047	/nfs/dbraw/zinc/04/20/47/171042047.db2.gz	YGOBUDNRUGHOKB-SSDOTTSWSA-N	0	0	196.633	2.849	40	30		AFEBRN
O=C1C=C(Cl)C[C@H](c2ccco2)C1	22126734	171042248	/nfs/dbraw/zinc/04/22/48/171042248.db2.gz	YGOBUDNRUGHOKB-ZETCQYMHSA-N	0	0	196.633	2.849	40	30		AFEBRN
C=C(C)[C@@H]1CC=C(C)[C@@](C)(O)C1	3032946	171043691	/nfs/dbraw/zinc/04/36/91/171043691.db2.gz	HEQAZIVVKGWMEA-MNOVXSKESA-N	0	0	166.264	2.670	40	30		AFEBRN
N#Cc1ncc(Cl)c2ccccc12	38491920	171043804	/nfs/dbraw/zinc/04/38/04/171043804.db2.gz	SAKHFRXAQUXSGH-UHFFFAOYSA-N	0	0	188.617	2.760	40	30		AFEBRN
C=C(C)[C@@H]1CC=C(C)[C@](C)(O)C1	3032948	171045291	/nfs/dbraw/zinc/04/52/91/171045291.db2.gz	HEQAZIVVKGWMEA-GHMZBOCLSA-N	0	0	166.264	2.670	40	30		AFEBRN
Cc1ccc2[nH]cc(CC#N)c2c1	26894212	171046100	/nfs/dbraw/zinc/04/61/00/171046100.db2.gz	ZENYVKHKRHKWSK-UHFFFAOYSA-N	0	0	170.215	2.542	40	30		AFEBRN
C/C=C\CC1=C(C)CCC1=O	33845547	171052246	/nfs/dbraw/zinc/05/22/46/171052246.db2.gz	IVLCENBZDYVJPA-ARJAWSKDSA-N	0	0	150.221	2.632	40	30	biogenic,in-vitro	AFEBRN
FC(F)/C=N/Cc1ccccc1	34115490	171052992	/nfs/dbraw/zinc/05/29/92/171052992.db2.gz	WSTZSPXXAOOKKY-KPKJPENVSA-N	0	0	169.174	2.523	40	30		AFEBRN
C/C=C/C(=O)C1=CCCCC1	37625784	171065066	/nfs/dbraw/zinc/06/50/66/171065066.db2.gz	HGKVDALQZGEOJH-QHHAFSJGSA-N	0	0	150.221	2.632	40	30		AFEBRN
SCCc1ccc(Cl)cc1	38350407	171069018	/nfs/dbraw/zinc/06/90/18/171069018.db2.gz	KNYGFXLKCJPSBA-UHFFFAOYSA-N	0	0	172.680	2.812	40	30		AFEBRN
N#CC1(c2ccc(O)cc2)CCCC1	39316893	171078305	/nfs/dbraw/zinc/07/83/05/171078305.db2.gz	PLBVZRNSKZKSOT-UHFFFAOYSA-N	0	0	187.242	2.728	40	30		AFEBRN
N#CC(C#N)c1ccc2ccccc2c1	39593504	171079660	/nfs/dbraw/zinc/07/96/60/171079660.db2.gz	KDEVAEKYSOZTIM-UHFFFAOYSA-N	0	0	192.221	2.971	40	30		AFEBRN
COc1ccccc1CCCC#N	41199177	171083086	/nfs/dbraw/zinc/08/30/86/171083086.db2.gz	YQCWMFXWZQZVEC-UHFFFAOYSA-N	0	0	175.231	2.541	40	30	in-vitro	AFEBRN
N#Cc1ncc(-c2ccccc2)s1	82046562	171085986	/nfs/dbraw/zinc/08/59/86/171085986.db2.gz	NMASKEKEMZPIOW-UHFFFAOYSA-N	0	0	186.239	2.682	40	30		AFEBRN
N#Cc1nc2ccc(Cl)cc2s1	13538106	171086731	/nfs/dbraw/zinc/08/67/31/171086731.db2.gz	RUMVSECOWZNUAR-UHFFFAOYSA-N	0	0	194.646	2.821	40	30		AFEBRN
N#Cc1c(N)cccc1-c1ccccc1	47203525	171093120	/nfs/dbraw/zinc/09/31/20/171093120.db2.gz	LMAIDQDTPOQJBC-UHFFFAOYSA-N	0	0	194.237	2.807	40	30		AFEBRN
CC(C)CC(=O)C1=CCCC1	50325075	171095755	/nfs/dbraw/zinc/09/57/55/171095755.db2.gz	DKIGXDDHHGNYKR-UHFFFAOYSA-N	0	0	152.237	2.712	40	30		AFEBRN
Cc1ccc(C#N)cc1NCC1CC1	50429883	171096618	/nfs/dbraw/zinc/09/66/18/171096618.db2.gz	APQLMHNBZHRHBR-UHFFFAOYSA-N	0	0	186.258	2.689	40	30		AFEBRN
Cc1ccc(C#N)cc1NC(C)C	50429518	171096753	/nfs/dbraw/zinc/09/67/53/171096753.db2.gz	ZEVBAYJLQCNLMH-UHFFFAOYSA-N	0	0	174.247	2.687	40	30		AFEBRN
Cc1ccc(C#N)cc1NC1CCC1	50430076	171097074	/nfs/dbraw/zinc/09/70/74/171097074.db2.gz	JOJTZIKVIIWZFR-UHFFFAOYSA-N	0	0	186.258	2.831	40	30		AFEBRN
C#C/C=C(\C)C(C)(C)C	68568856	171098369	/nfs/dbraw/zinc/09/83/69/171098369.db2.gz	PJJSVZHQSXHAAU-BQYQJAHWSA-N	0	0	122.211	2.612	40	30		AFEBRN
C=C[C@@]1(C)Cc2ccccc21	68568771	171098374	/nfs/dbraw/zinc/09/83/74/171098374.db2.gz	GDZATTDLLHPFOS-NSHDSACASA-N	0	0	144.217	2.686	40	30		AFEBRN
SCCc1ccc(Cl)s1	57936115	171100417	/nfs/dbraw/zinc/10/04/17/171100417.db2.gz	TUUXRRGJCGYNAR-UHFFFAOYSA-N	0	0	178.709	2.874	40	30		AFEBRN
SCCc1cccc(Cl)c1	58518506	171101140	/nfs/dbraw/zinc/10/11/40/171101140.db2.gz	VZNQYQKVSCPFHL-UHFFFAOYSA-N	0	0	172.680	2.812	40	30		AFEBRN
CCCCCCCCCCNC=O	59498924	171101400	/nfs/dbraw/zinc/10/14/00/171101400.db2.gz	ZNCRMMYZWDNTCE-UHFFFAOYSA-N	0	0	185.311	2.873	40	30		AFEBRN
N#Cc1ccc2c(C#N)cccc2c1	62718894	171103738	/nfs/dbraw/zinc/10/37/38/171103738.db2.gz	FTPHGLJOANEDML-UHFFFAOYSA-N	0	0	178.194	2.583	40	30		AFEBRN
N#Cc1c(F)ccc2ccccc12	71256633	171106531	/nfs/dbraw/zinc/10/65/31/171106531.db2.gz	MJNGVNINEMSTKJ-UHFFFAOYSA-N	0	0	171.174	2.851	40	30		AFEBRN
N#Cc1ccc2cccc([N+](=O)[O-])c2c1	71256594	171106601	/nfs/dbraw/zinc/10/66/01/171106601.db2.gz	XUTQMQLDLOCRRS-UHFFFAOYSA-N	0	0	198.181	2.620	40	30		AFEBRN
N#Cc1ccc2ccccc2c1F	71256596	171106816	/nfs/dbraw/zinc/10/68/16/171106816.db2.gz	GAAFOMFKLPAVPB-UHFFFAOYSA-N	0	0	171.174	2.851	40	30		AFEBRN
N#CC1(c2cccc(F)c2F)CCC1	75933875	171115678	/nfs/dbraw/zinc/11/56/78/171115678.db2.gz	YFVBOGMNNVYUCK-UHFFFAOYSA-N	0	0	193.196	2.910	40	30		AFEBRN
N#CC1(c2cc(F)ccc2F)CCC1	75933877	171115997	/nfs/dbraw/zinc/11/59/97/171115997.db2.gz	OMNYALHSYCZXCT-UHFFFAOYSA-N	0	0	193.196	2.910	40	30		AFEBRN
N#CC1(c2cccc(F)c2F)CC1	75934293	171116278	/nfs/dbraw/zinc/11/62/78/171116278.db2.gz	ZXJJVEYDDUOPRS-UHFFFAOYSA-N	0	0	179.169	2.520	40	30		AFEBRN
N#CC1(c2cc(F)ccc2F)CC1	75934295	171116570	/nfs/dbraw/zinc/11/65/70/171116570.db2.gz	LMDJENJFGKZYSN-UHFFFAOYSA-N	0	0	179.169	2.520	40	30		AFEBRN
N#CC1(c2ccc(F)cc2F)CC1	75934297	171116812	/nfs/dbraw/zinc/11/68/12/171116812.db2.gz	XTNKVOWOTGGHEC-UHFFFAOYSA-N	0	0	179.169	2.520	40	30		AFEBRN
N#Cc1nc2c(Cl)cccc2s1	79047910	171120968	/nfs/dbraw/zinc/12/09/68/171120968.db2.gz	RKSFAGLRRUAFLU-UHFFFAOYSA-N	0	0	194.646	2.821	40	30		AFEBRN
N#Cc1nccc2c(Cl)cccc12	82766636	171124561	/nfs/dbraw/zinc/12/45/61/171124561.db2.gz	CEZFJHXSHFEQRG-UHFFFAOYSA-N	0	0	188.617	2.760	40	30		AFEBRN
N#Cc1ccc(OCC2CCC2)cc1	83838992	171130772	/nfs/dbraw/zinc/13/07/72/171130772.db2.gz	ARWBTDHNLVFRJD-UHFFFAOYSA-N	0	0	187.242	2.737	40	30		AFEBRN
N#Cc1ccc2[nH]c3c(c2c1)CCC3	85210734	171131362	/nfs/dbraw/zinc/13/13/62/171131362.db2.gz	AXPULGTWTQAENA-UHFFFAOYSA-N	0	0	182.226	2.528	40	30		AFEBRN
N#CC1(c2ccc(F)c(F)c2)CC1	84445219	171131523	/nfs/dbraw/zinc/13/15/23/171131523.db2.gz	BUYXKEPFKQYIEW-UHFFFAOYSA-N	0	0	179.169	2.520	40	30		AFEBRN
N#CC1(c2ccc(F)c(F)c2)CCC1	84453622	171131913	/nfs/dbraw/zinc/13/19/13/171131913.db2.gz	ZIPHKSFYBPFLMM-UHFFFAOYSA-N	0	0	193.196	2.910	40	30		AFEBRN
N#CC1(COCc2ccccc2)CC1	85390247	171132541	/nfs/dbraw/zinc/13/25/41/171132541.db2.gz	LJSLKCAHBHMAEH-UHFFFAOYSA-N	0	0	187.242	2.507	40	30		AFEBRN
N#CC1(c2cccc(Cl)n2)CCC1	87493467	171132944	/nfs/dbraw/zinc/13/29/44/171132944.db2.gz	CUPUUAIHPSDYIY-UHFFFAOYSA-N	0	0	192.649	2.680	40	30		AFEBRN
N#CCC(=O)c1cccc(Cl)c1F	88121924	171133245	/nfs/dbraw/zinc/13/32/45/171133245.db2.gz	KATWYNUQOFLYGD-UHFFFAOYSA-N	0	0	197.596	2.575	40	30		AFEBRN
C#C[C@@H](O)c1ccc2ccccc2c1	34545870	171135568	/nfs/dbraw/zinc/13/55/68/171135568.db2.gz	BYAIKLOFKVUBLZ-CYBMUJFWSA-N	0	0	182.222	2.506	40	30		AFEBRN
N#Cc1ccc2cnc(Cl)cc2c1	95704932	171137005	/nfs/dbraw/zinc/13/70/05/171137005.db2.gz	WVJVFQMWNDYFRD-UHFFFAOYSA-N	0	0	188.617	2.760	40	30		AFEBRN
C=C(Br)CCC	95932706	171140480	/nfs/dbraw/zinc/14/04/80/171140480.db2.gz	KLSCAHRYGAYKJC-UHFFFAOYSA-N	0	0	149.031	2.695	40	30		AFEBRN
C=C(Cl)C(F)(F)Cl	98210412	171142996	/nfs/dbraw/zinc/14/29/96/171142996.db2.gz	IAPGBTZUBKUKOR-UHFFFAOYSA-N	0	0	146.951	2.571	40	30	in-vitro	AFEBRN
N#CCCCCOc1ccc(F)cc1	42214096	171147035	/nfs/dbraw/zinc/14/70/35/171147035.db2.gz	RQACOMJKRSWAJY-UHFFFAOYSA-N	0	0	193.221	2.898	40	30		AFEBRN
N#CCCCCOc1ccccc1F	42214085	171147062	/nfs/dbraw/zinc/14/70/62/171147062.db2.gz	OWPQAGIXBROJLB-UHFFFAOYSA-N	0	0	193.221	2.898	40	30		AFEBRN
N#CCCCCOc1cccc(F)c1	42214074	171147231	/nfs/dbraw/zinc/14/72/31/171147231.db2.gz	VJBTVODYGQZIJC-UHFFFAOYSA-N	0	0	193.221	2.898	40	30		AFEBRN
CCC#CCCC(C)C	2579211	171154179	/nfs/dbraw/zinc/15/41/79/171154179.db2.gz	ZDXUMWBWHSCWBK-UHFFFAOYSA-N	0	0	124.227	2.836	40	30		AFEBRN
C=C(C)C#CCCCC	2579222	171154333	/nfs/dbraw/zinc/15/43/33/171154333.db2.gz	FPKTZBDAOSTAHN-UHFFFAOYSA-N	0	0	122.211	2.756	40	30		AFEBRN
C=CC#CCCCCC	2528342	171156451	/nfs/dbraw/zinc/15/64/51/171156451.db2.gz	PQTWNYIRLGTLFQ-UHFFFAOYSA-N	0	0	122.211	2.756	40	30		AFEBRN
CC(C)(C)C#Cc1ccc(C=O)cc1	2513931	171159843	/nfs/dbraw/zinc/15/98/43/171159843.db2.gz	CXWJEINBKJSZPU-UHFFFAOYSA-N	0	0	186.254	2.897	40	30		AFEBRN
N#CC1(c2c(F)cccc2F)CC1	34425084	171160682	/nfs/dbraw/zinc/16/06/82/171160682.db2.gz	VWCYMDYNOWSWEG-UHFFFAOYSA-N	0	0	179.169	2.520	40	30		AFEBRN
N#CCCC(Cl)(Cl)Cl	1685296	171161492	/nfs/dbraw/zinc/16/14/92/171161492.db2.gz	IPZCMPDVAFFIID-UHFFFAOYSA-N	0	0	172.442	2.660	40	30		AFEBRN
CC(C)CC(=O)/C=C/c1ccco1	1632754	171162854	/nfs/dbraw/zinc/16/28/54/171162854.db2.gz	ARPBBWPSIYPLJI-AATRIKPKSA-N	0	0	178.231	2.908	40	30		AFEBRN
CCCCCCCC(=O)N1CCCC1	1690172	171162858	/nfs/dbraw/zinc/16/28/58/171162858.db2.gz	KXCCVGMZOHLZIW-UHFFFAOYSA-N	0	0	197.322	2.969	40	30		AFEBRN
CCCCCCCCNC(=O)CC	1676582	171162957	/nfs/dbraw/zinc/16/29/57/171162957.db2.gz	RCNSZOSXOKUSCL-UHFFFAOYSA-N	0	0	185.311	2.873	40	30		AFEBRN
C=CCCCCCCCCC(N)=O	1672958	171163053	/nfs/dbraw/zinc/16/30/53/171163053.db2.gz	YRIDFQASBDRMBJ-UHFFFAOYSA-N	0	0	183.295	2.779	40	30		AFEBRN
CCCCCCCCC#CCO	1587384	171163088	/nfs/dbraw/zinc/16/30/88/171163088.db2.gz	BRZOPVQIKCYZBJ-UHFFFAOYSA-N	0	0	168.280	2.733	40	30		AFEBRN
CCCCCCCCCOC(N)=O	1661534	171163235	/nfs/dbraw/zinc/16/32/35/171163235.db2.gz	ITCNMBZZNCMZMS-UHFFFAOYSA-N	0	0	187.283	2.832	40	30		AFEBRN
CCCCCCCC(O)=CC(C)=O	104361701	171164465	/nfs/dbraw/zinc/16/44/65/171164465.db2.gz	PZMFITAWSPYPDV-UHFFFAOYSA-N	0	0	184.279	2.895	40	30		AFEBRN
N#C[C@H](Nc1ccccc1)c1ccco1	6644260	171164627	/nfs/dbraw/zinc/16/46/27/171164627.db2.gz	JMIUNQNWRIGJTM-NSHDSACASA-N	0	0	198.225	2.956	40	30		AFEBRN
N#C[C@@H](Nc1ccccc1)c1ccco1	6644261	171165023	/nfs/dbraw/zinc/16/50/23/171165023.db2.gz	JMIUNQNWRIGJTM-LLVKDONJSA-N	0	0	198.225	2.956	40	30		AFEBRN
Cc1ccc(C#Cc2ccccn2)cc1	6788083	171165131	/nfs/dbraw/zinc/16/51/31/171165131.db2.gz	VYZANAILUXHNIL-UHFFFAOYSA-N	0	0	193.249	2.790	40	30		AFEBRN
N#C[C@@H](c1ccccc1)c1cccnc1	8654888	171165532	/nfs/dbraw/zinc/16/55/32/171165532.db2.gz	DRXYWEDFYCDJKC-ZDUSSCGKSA-N	0	0	194.237	2.737	40	30		AFEBRN
C[Si](C)(C)c1ccc(CS)cc1	170015926	171165753	/nfs/dbraw/zinc/16/57/53/171165753.db2.gz	RVNNRWHHOYUMRW-UHFFFAOYSA-N	0	0	196.391	2.662	40	30		AFEBRN
O=C(/C=C\c1ccco1)c1ccco1	12410345	171166709	/nfs/dbraw/zinc/16/67/09/171166709.db2.gz	CJSUJEFIWCHVLJ-WAYWQWQTSA-N	0	0	188.182	2.769	40	30		AFEBRN
N#C[C@H](c1ccccc1)c1cccnc1	13162914	171166886	/nfs/dbraw/zinc/16/68/86/171166886.db2.gz	DRXYWEDFYCDJKC-CYBMUJFWSA-N	0	0	194.237	2.737	40	30		AFEBRN
N#CCCCOc1ccc(F)cc1F	19435248	171168094	/nfs/dbraw/zinc/16/80/94/171168094.db2.gz	BPKQOSMZTGJUDV-UHFFFAOYSA-N	0	0	197.184	2.647	40	30		AFEBRN
N#CCCCOc1cccc(F)c1	19433012	171168201	/nfs/dbraw/zinc/16/82/01/171168201.db2.gz	JYIQIFAMZDQAIL-UHFFFAOYSA-N	0	0	179.194	2.508	40	30		AFEBRN
N#CCCCOc1ccccc1F	19424677	171168310	/nfs/dbraw/zinc/16/83/10/171168310.db2.gz	YJPCXRAHJKHJLN-UHFFFAOYSA-N	0	0	179.194	2.508	40	30		AFEBRN
C[Si](C)(C)CCCC#N	196461605	171170967	/nfs/dbraw/zinc/17/09/67/171170967.db2.gz	ZMEHBBQYHLCGKK-UHFFFAOYSA-N	0	0	141.290	2.628	40	30		AFEBRN
C=CCCC1(C)OCC(C)(C)CO1	1689307	171173071	/nfs/dbraw/zinc/17/30/71/171173071.db2.gz	JMKJTDWJEPGEQV-UHFFFAOYSA-N	0	0	184.279	2.742	40	30		AFEBRN
C=CCOC(=O)CC1CCCCC1	38609808	171174606	/nfs/dbraw/zinc/17/46/06/171174606.db2.gz	UECFOOSFSUDPOR-UHFFFAOYSA-N	0	0	182.263	2.686	40	30	endogenous,in-man	AFEBRN
CO[C@@H](C#N)c1cc2ccccc2o1	211670937	171178618	/nfs/dbraw/zinc/17/86/18/171178618.db2.gz	MGPRNUCHXCKRHY-NSHDSACASA-N	0	0	187.198	2.644	40	30		AFEBRN
N#Cc1ccc(OCC2=CCC2)cc1	217793409	171182165	/nfs/dbraw/zinc/18/21/65/171182165.db2.gz	CYZJAHYLVNZRDS-UHFFFAOYSA-N	0	0	185.226	2.657	40	30		AFEBRN
N#Cc1ccccc1OCC1=CCC1	217793637	171182467	/nfs/dbraw/zinc/18/24/67/171182467.db2.gz	LNVDPLZDVWBHHR-UHFFFAOYSA-N	0	0	185.226	2.657	40	30		AFEBRN
CCCCc1ccc(C#N)n1CC	226026444	171183562	/nfs/dbraw/zinc/18/35/62/171183562.db2.gz	UNPWLKRAGCPNMP-UHFFFAOYSA-N	0	0	176.263	2.722	40	30		AFEBRN
C=C(C)[C@@H]1CC=C(C)C(=NO)C1	245239494	171187114	/nfs/dbraw/zinc/18/71/14/171187114.db2.gz	JOAADLZWSUDMHZ-SECBINFHSA-N	0	0	165.236	2.749	40	30		AFEBRN
CC1(C#N)CCC(F)(F)CC1	242592180	171187608	/nfs/dbraw/zinc/18/76/08/171187608.db2.gz	OLBSXGQQIBXNOH-UHFFFAOYSA-N	0	0	159.179	2.726	40	30		AFEBRN
C=C(C)[C@@H]1CC=C(C=NO)CC1	263611421	171188308	/nfs/dbraw/zinc/18/83/08/171188308.db2.gz	XCOJIVIDDFTHGB-SNVBAGLBSA-N	0	0	165.236	2.749	40	30		AFEBRN
CCCCCCC#CC(OC)OC	2019763	171197066	/nfs/dbraw/zinc/19/70/66/171197066.db2.gz	RPJGIPAAHSGBEZ-UHFFFAOYSA-N	0	0	184.279	2.579	40	30		AFEBRN
CCC#CCCC#CCC	91365365	171197207	/nfs/dbraw/zinc/19/72/07/171197207.db2.gz	JRTXBFZDUWXZCN-UHFFFAOYSA-N	0	0	134.222	2.593	40	30		AFEBRN
O=C(/C=C1\CCCO1)c1ccccc1	100050239	171197879	/nfs/dbraw/zinc/19/78/79/171197879.db2.gz	KWXDKENNFMPVHL-PKNBQFBNSA-N	0	0	188.226	2.564	40	30	in-vitro	AFEBRN
Fc1cc(CCS)cc(F)c1F	95729252	171198325	/nfs/dbraw/zinc/19/83/25/171198325.db2.gz	ZAEYJOBIBNYKBL-UHFFFAOYSA-N	0	0	192.205	2.576	40	30		AFEBRN
Fc1cc(Cl)cc(CCS)c1	95729286	171198417	/nfs/dbraw/zinc/19/84/17/171198417.db2.gz	ADNATJMNKASNSX-UHFFFAOYSA-N	0	0	190.670	2.951	40	30		AFEBRN
Fc1cc(CCS)ccc1Cl	95729280	171198424	/nfs/dbraw/zinc/19/84/24/171198424.db2.gz	SDAKXQWQRNIQSX-UHFFFAOYSA-N	0	0	190.670	2.951	40	30		AFEBRN
CC#CCCCCCCCC(=O)OC	98174979	171199645	/nfs/dbraw/zinc/19/96/45/171199645.db2.gz	SGRHKSZKHOFXIK-UHFFFAOYSA-N	0	0	196.290	2.913	40	30		AFEBRN
C[Si](C)(C)Cc1ccccc1C#N	195979363	171199757	/nfs/dbraw/zinc/19/97/57/171199757.db2.gz	TZISUNAFKSTLRM-UHFFFAOYSA-N	0	0	189.334	2.978	40	30		AFEBRN
C[Si](C)(C)C#Cc1ccco1	195892655	171200159	/nfs/dbraw/zinc/20/01/59/171200159.db2.gz	MAXFDUCWYBVSMM-UHFFFAOYSA-N	0	0	164.280	2.509	40	30		AFEBRN
C[Si](C)(C)CCCS	195754879	171200302	/nfs/dbraw/zinc/20/03/02/171200302.db2.gz	HCZBMENVWKFZDJ-UHFFFAOYSA-N	0	0	148.347	2.645	40	30		AFEBRN
CCCC#C[C@](C)(O)c1ccccc1	5417327	171204528	/nfs/dbraw/zinc/20/45/28/171204528.db2.gz	RFRLTGPAKXPPTG-ZDUSSCGKSA-N	0	0	188.270	2.698	40	30		AFEBRN
C=CC(=C)C[C@H](O)CC(C)C	4521604	171204551	/nfs/dbraw/zinc/20/45/51/171204551.db2.gz	RHAXCOKCIAVHPB-SNVBAGLBSA-N	0	0	154.253	2.526	40	30		AFEBRN
CCCC#C[C@@](C)(O)c1ccccc1	5417329	171205098	/nfs/dbraw/zinc/20/50/98/171205098.db2.gz	RFRLTGPAKXPPTG-CYBMUJFWSA-N	0	0	188.270	2.698	40	30		AFEBRN
CC(C)C#C/C=C\C(C)C	104186268	171205465	/nfs/dbraw/zinc/20/54/65/171205465.db2.gz	FGLNIYXXYPEICN-ALCCZGGFSA-N	0	0	136.238	2.858	40	30		AFEBRN
C#Cc1cccc2cccc(C#C)c12	111334152	171207049	/nfs/dbraw/zinc/20/70/49/171207049.db2.gz	IENBVLHUZUIOSC-UHFFFAOYSA-N	0	0	176.218	2.802	40	30		AFEBRN
CC(C)C#C/C=C/C(C)C	1765442	171207161	/nfs/dbraw/zinc/20/71/61/171207161.db2.gz	FGLNIYXXYPEICN-FNORWQNLSA-N	0	0	136.238	2.858	40	30		AFEBRN
C=CCCC(OCC=C)OCC=C	1671025	171207220	/nfs/dbraw/zinc/20/72/20/171207220.db2.gz	QGYZRGDLBGDHGR-UHFFFAOYSA-N	0	0	182.263	2.684	40	30		AFEBRN
CC#CCCC(=O)OCCCCC	1732412	171207229	/nfs/dbraw/zinc/20/72/29/171207229.db2.gz	IPIGMOLTHJICRI-UHFFFAOYSA-N	0	0	182.263	2.523	40	30		AFEBRN
CCCCC#CC(=O)OCCCCC	1694345	171207270	/nfs/dbraw/zinc/20/72/70/171207270.db2.gz	YKSQVHRAXYKFIK-UHFFFAOYSA-N	0	0	196.290	2.913	40	30		AFEBRN
CCCC#CC(=O)OC1CCCCC1	1697005	171207378	/nfs/dbraw/zinc/20/73/78/171207378.db2.gz	NWTSAKLCGWKYPZ-UHFFFAOYSA-N	0	0	194.274	2.666	40	30		AFEBRN
C=CCOC(=O)[C@@H](CC)CC(C)C	1672081	171207598	/nfs/dbraw/zinc/20/75/98/171207598.db2.gz	VXHYRYVDGJHBJL-JTQLQIEISA-N	0	0	184.279	2.788	40	30		AFEBRN
C=C(C)[C@@H](C)CCC	2389871	171208000	/nfs/dbraw/zinc/20/80/00/171208000.db2.gz	LVLXQRZPKUFJJQ-QMMMGPOBSA-N	0	0	112.216	2.999	40	30		AFEBRN
CC#CCCCCCC#CC	2390357	171208094	/nfs/dbraw/zinc/20/80/94/171208094.db2.gz	FKKNTXVGHXTKPZ-UHFFFAOYSA-N	0	0	148.249	2.984	40	30		AFEBRN
C=CC(=C)CCCC(C)(C)O	2034834	171215038	/nfs/dbraw/zinc/21/50/38/171215038.db2.gz	DUNCVNHORHNONW-UHFFFAOYSA-N	0	0	154.253	2.670	40	30	endogenous,in-man	AFEBRN
Cc1ccccc1C1(C#N)CCC1	34940465	171216510	/nfs/dbraw/zinc/21/65/10/171216510.db2.gz	JKJIAVWVTFWKPR-UHFFFAOYSA-N	0	0	171.243	2.940	40	30		AFEBRN
CC(C)c1ccccc1C#N	38337390	171216514	/nfs/dbraw/zinc/21/65/14/171216514.db2.gz	LRKBACPCJTXJNF-UHFFFAOYSA-N	0	0	145.205	2.682	40	30		AFEBRN
Cc1ccccc1CCCC=O	34160147	171216661	/nfs/dbraw/zinc/21/66/61/171216661.db2.gz	POKIORXDKMEVOR-UHFFFAOYSA-N	0	0	162.232	2.517	40	30		AFEBRN
N#Cc1ccc2c3c(cccc13)CC2	40545902	171218038	/nfs/dbraw/zinc/21/80/38/171218038.db2.gz	SAMBTDSIZXPXBA-UHFFFAOYSA-N	0	0	179.222	2.810	40	30		AFEBRN
N#CC1(c2cc(F)cc(F)c2)CC1	49350896	171218379	/nfs/dbraw/zinc/21/83/79/171218379.db2.gz	WHYHFQTUOOGNDA-UHFFFAOYSA-N	0	0	179.169	2.520	40	30		AFEBRN
N#CC1(COc2ccccc2)CCC1	85390331	171223322	/nfs/dbraw/zinc/22/33/22/171223322.db2.gz	JFNASXSSJXXCBS-UHFFFAOYSA-N	0	0	187.242	2.759	40	30		AFEBRN
Fc1ccc(CCS)cc1Cl	83263813	171223420	/nfs/dbraw/zinc/22/34/20/171223420.db2.gz	CZZNUCQUHKIAOH-UHFFFAOYSA-N	0	0	190.670	2.951	40	30		AFEBRN
N#CC1(c2cc(F)cc(F)c2F)CC1	199538436	344361201	/nfs/dbraw/zinc/36/12/01/344361201.db2.gz	IPZDPCNIKJSLLT-UHFFFAOYSA-N	0	0	197.159	2.659	40	30		AFEBRN
CC1(C#C[Si](C)(C)C)CC1	202693409	344367249	/nfs/dbraw/zinc/36/72/49/344367249.db2.gz	WOEZMTUQENTSJL-UHFFFAOYSA-N	0	0	152.313	2.667	40	30		AFEBRN
O=C1CCCC1=CNc1ccccc1	207005914	344375700	/nfs/dbraw/zinc/37/57/00/344375700.db2.gz	NJPHRABPGJLGHX-KTKRTIGZSA-N	0	0	187.242	2.735	40	30		AFEBRN
CCc1ccccc1[C@H]1C[C@H]1C#N	218685162	344414701	/nfs/dbraw/zinc/41/47/01/344414701.db2.gz	FIPSSNQYXHQMJO-JQWIXIFHSA-N	0	0	171.243	2.876	40	30		AFEBRN
CCc1ccccc1[C@@H]1C[C@H]1C#N	218685089	344414861	/nfs/dbraw/zinc/41/48/61/344414861.db2.gz	FIPSSNQYXHQMJO-CMPLNLGQSA-N	0	0	171.243	2.876	40	30		AFEBRN
CCCCOCC1(C#N)CC(C)C1	218745749	344415723	/nfs/dbraw/zinc/41/57/23/344415723.db2.gz	PPPKXDPEIMCWGY-UHFFFAOYSA-N	0	0	181.279	2.743	40	30		AFEBRN
Cc1cc(C#N)cn1-c1ccccc1	223750693	344463225	/nfs/dbraw/zinc/46/32/25/344463225.db2.gz	VRQQNSAMICXZLO-UHFFFAOYSA-N	0	0	182.226	2.657	40	30		AFEBRN
CC(C)/C=C1/CCCCC1=O	100315505	190611757	/nfs/dbraw/zinc/61/17/57/190611757.db2.gz	WVANVZNUDWLCTQ-CLFYSBASSA-N	0	0	152.237	2.712	40	30		AFEBRN
N#Cc1c(-c2ccccc2)ccnc1F	256050659	344937836	/nfs/dbraw/zinc/93/78/36/344937836.db2.gz	GAGWJBHJLAVSRU-UHFFFAOYSA-N	0	0	198.200	2.759	40	30		AFEBRN
CC[C@@](C)(C#N)N=N[C@](C)(C#N)CC	257350905	344941636	/nfs/dbraw/zinc/94/16/36/344941636.db2.gz	AVTLBBWTUPQRAY-UWVGGRQHSA-N	0	0	192.266	2.823	40	30		AFEBRN
CC(=O)C=C(O)C=Cc1ccccc1	104260295	204020508	/nfs/dbraw/zinc/02/05/08/204020508.db2.gz	FIJBWLCUNYRCGK-ANKZSMJWSA-N	0	0	188.226	2.731	40	30		AFEBRN
CC(=O)C=C(O)C=Cc1ccccc1	104260288	204020518	/nfs/dbraw/zinc/02/05/18/204020518.db2.gz	FIJBWLCUNYRCGK-HVTAIUIQSA-N	0	0	188.226	2.731	40	30		AFEBRN
CC(=O)C=C(O)C=Cc1ccccc1	104260300	204020549	/nfs/dbraw/zinc/02/05/49/204020549.db2.gz	FIJBWLCUNYRCGK-GHYOLMRSSA-N	0	0	188.226	2.731	40	30		AFEBRN
CC(=O)C=C(O)C=Cc1ccccc1	104260291	204020569	/nfs/dbraw/zinc/02/05/69/204020569.db2.gz	FIJBWLCUNYRCGK-JNWHFCKMSA-N	0	0	188.226	2.731	40	30		AFEBRN
CC(C)c1ccccc1CC#N	44368924	207352756	/nfs/dbraw/zinc/35/27/56/207352756.db2.gz	JNHQPAFFOHBPNL-UHFFFAOYSA-N	0	0	159.232	2.876	40	30		AFEBRN
Cc1ccc(CS)cc1C	49668740	351548905	/nfs/dbraw/zinc/54/89/05/351548905.db2.gz	ZELNMWPKGYYFIQ-UHFFFAOYSA-N	0	0	152.262	2.733	40	30	in-vitro	AFEBRN
N#CCCCOc1cccc(F)c1F	62614816	229147167	/nfs/dbraw/zinc/14/71/67/229147167.db2.gz	WDYZQNBJNJBIFN-UHFFFAOYSA-N	0	0	197.184	2.647	40	30		AFEBRN
C=C1C[C@H]2CC(=NO)C[C@@H](C1)C2	32172242	325598375	/nfs/dbraw/zinc/59/83/75/325598375.db2.gz	SKJOEJGDGZPPCA-DTORHVGOSA-N	0	0	165.236	2.583	40	30		AFEBRN
N#CC1(c2c(F)cc(F)cc2F)CC1	75934305	325606414	/nfs/dbraw/zinc/60/64/14/325606414.db2.gz	NGJGDOSZKFMYPD-UHFFFAOYSA-N	0	0	197.159	2.659	40	30		AFEBRN
C=C/C(C)=C/C(=O)C=C(C)C	118118334	325622094	/nfs/dbraw/zinc/62/20/94/325622094.db2.gz	XUINKEIPBTYUJP-VQHVLOKHSA-N	0	0	150.221	2.654	40	30		AFEBRN
C#Cc1ccc(C(F)(F)F)s1	196504823	325626702	/nfs/dbraw/zinc/62/67/02/325626702.db2.gz	XZBLWVVVUBTLLB-UHFFFAOYSA-N	0	0	176.162	2.748	40	30		AFEBRN
C#Cc1cc(F)ccc1Br	236150193	325631338	/nfs/dbraw/zinc/63/13/38/325631338.db2.gz	AOYQTHKVWSCVIP-UHFFFAOYSA-N	0	0	199.022	2.570	40	30		AFEBRN
CCc1nc(SC)c(C#N)cc1C	335571	342934092	/nfs/dbraw/zinc/93/40/92/342934092.db2.gz	PWWYHHOAFUZTAM-UHFFFAOYSA-N	0	0	192.287	2.546	40	30		AFEBRN
CC1=C[C@@H](C)[C@H](/C=N/O)[C@H](C)C1	341693	342934392	/nfs/dbraw/zinc/93/43/92/342934392.db2.gz	FWRLPSXGBMUNQR-RDWAZPIXSA-N	0	0	167.252	2.685	40	30		AFEBRN
CC1=CC[C@H](C[C@@H]2CO2)C1(C)C	1560959	342947392	/nfs/dbraw/zinc/94/73/92/342947392.db2.gz	HLKYPQHLEHAELC-NXEZZACHSA-N	0	0	166.264	2.768	40	30		AFEBRN
CC(C)c1cccc(C#N)c1	1562021	342947425	/nfs/dbraw/zinc/94/74/25/342947425.db2.gz	LWYFMTMRWRGREZ-UHFFFAOYSA-N	0	0	145.205	2.682	40	30		AFEBRN
CC1=CC[C@H](C[C@H]2CO2)C1(C)C	1560957	342947481	/nfs/dbraw/zinc/94/74/81/342947481.db2.gz	HLKYPQHLEHAELC-ZJUUUORDSA-N	0	0	166.264	2.768	40	30		AFEBRN
C[C@H]1C=CC[C@@](C)(C#N)C1	1569018	342947801	/nfs/dbraw/zinc/94/78/01/342947801.db2.gz	BFXRUJXGHHYJAB-DTWKUNHWSA-N	0	0	135.210	2.502	40	30		AFEBRN
C[C@H]1C=CC[C@](C)(C#N)C1	1569020	342947840	/nfs/dbraw/zinc/94/78/40/342947840.db2.gz	BFXRUJXGHHYJAB-IUCAKERBSA-N	0	0	135.210	2.502	40	30		AFEBRN
CC1=Cc2cc(C)cc(C)c2C1=O	1584137	342949255	/nfs/dbraw/zinc/94/92/55/342949255.db2.gz	HQAYQAFOWYGNGD-UHFFFAOYSA-N	0	0	172.227	2.903	40	30		AFEBRN
Cc1ccc(C)c(C[C@@H](C)C=O)c1	1589918	342950039	/nfs/dbraw/zinc/95/00/39/342950039.db2.gz	HHNSFHNQSOZTOG-SNVBAGLBSA-N	0	0	176.259	2.681	40	30		AFEBRN
CCc1ccc(C[C@@H](C)C=O)cc1	1589920	342950106	/nfs/dbraw/zinc/95/01/06/342950106.db2.gz	COSSGWHBEHFKRM-SNVBAGLBSA-N	0	0	176.259	2.627	40	30		AFEBRN
Cc1cc2ccccc2c(O)c1C#N	1596360	342950500	/nfs/dbraw/zinc/95/05/00/342950500.db2.gz	MNBIYILUYGJHFP-UHFFFAOYSA-N	0	0	183.210	2.726	40	30		AFEBRN
Cc1cc(C)c(C)c(C#N)c1C	1602008	342951145	/nfs/dbraw/zinc/95/11/45/342951145.db2.gz	AABLXRLWVSFCHG-UHFFFAOYSA-N	0	0	159.232	2.792	40	30		AFEBRN
CC(C)c1ccc(/C=N/N(C)C)cc1	1604453	342951732	/nfs/dbraw/zinc/95/17/32/342951732.db2.gz	DXARTPKFMSNXNN-UKTHLTGXSA-N	0	0	190.290	2.706	40	30		AFEBRN
C=C(Br)CC(C)C	1613253	342952422	/nfs/dbraw/zinc/95/24/22/342952422.db2.gz	RBUSVPQUZNBAGV-UHFFFAOYSA-N	0	0	163.058	2.941	40	30		AFEBRN
CC(C)[C@H]1CC[C@@](C)(C=O)C1	1626986	342952995	/nfs/dbraw/zinc/95/29/95/342952995.db2.gz	IZQRZCDUSFMEBI-VHSXEESVSA-N	0	0	154.253	2.648	40	30		AFEBRN
CC[C@@]1(C)O[C@@]1(OC)c1ccccc1	1655968	342954858	/nfs/dbraw/zinc/95/48/58/342954858.db2.gz	XLTHKFYJDGVMQG-NEPJUHHUSA-N	0	0	192.258	2.685	40	30		AFEBRN
CC[C@@]1(C)O[C@]1(OC)c1ccccc1	1655966	342954879	/nfs/dbraw/zinc/95/48/79/342954879.db2.gz	XLTHKFYJDGVMQG-VXGBXAGGSA-N	0	0	192.258	2.685	40	30		AFEBRN
CC[C@]1(C)O[C@]1(OC)c1ccccc1	1655965	342954880	/nfs/dbraw/zinc/95/48/80/342954880.db2.gz	XLTHKFYJDGVMQG-NWDGAFQWSA-N	0	0	192.258	2.685	40	30		AFEBRN
C=C(Cl)Cc1ccccc1	1668651	342956034	/nfs/dbraw/zinc/95/60/34/342956034.db2.gz	GEWSJSSOQLRFRL-UHFFFAOYSA-N	0	0	152.624	2.982	40	30		AFEBRN
CCCCCCCCCNC(C)=O	1673769	342956761	/nfs/dbraw/zinc/95/67/61/342956761.db2.gz	JNXJZBAZPJZRFQ-UHFFFAOYSA-N	0	0	185.311	2.873	40	30		AFEBRN
CCCC=C=CC(C)(C)C=O	1701847	342960524	/nfs/dbraw/zinc/96/05/24/342960524.db2.gz	VSFHYKIILWBKOH-UHFFFAOYSA-N	0	0	152.237	2.723	40	30		AFEBRN
CC1=CC[C@@H](CC#N)C1(C)C	1712083	342961382	/nfs/dbraw/zinc/96/13/82/342961382.db2.gz	YYJOTFQPYNOYAB-VIFPVBQESA-N	0	0	149.237	2.892	40	30		AFEBRN
CC1=CC(=O)[C@@]2(C)C(C)=C(C)[C@]12C	1714880	342961525	/nfs/dbraw/zinc/96/15/25/342961525.db2.gz	FZNJZNVVPAGUNB-NWDGAFQWSA-N	0	0	176.259	2.878	40	30		AFEBRN
C[C@]12CCC=CC1=CC(=O)CC2	1715020	342961653	/nfs/dbraw/zinc/96/16/53/342961653.db2.gz	NBMYMYDUONUXAL-LLVKDONJSA-N	0	0	162.232	2.632	40	30		AFEBRN
CN(C)/N=C/c1cccc2ccccc12	1716192	342961664	/nfs/dbraw/zinc/96/16/64/342961664.db2.gz	DFEZHELNRPACHC-GXDHUFHOSA-N	0	0	198.269	2.735	40	30		AFEBRN
Cc1ccc2ccc(C#N)cc2c1O	1716649	342961746	/nfs/dbraw/zinc/96/17/46/342961746.db2.gz	FHIDSPSABMJTHY-UHFFFAOYSA-N	0	0	183.210	2.726	40	30		AFEBRN
CC1=CC(=O)[C@@]2(C)C(C)=C(C)[C@@]12C	1714881	342961755	/nfs/dbraw/zinc/96/17/55/342961755.db2.gz	FZNJZNVVPAGUNB-VXGBXAGGSA-N	0	0	176.259	2.878	40	30		AFEBRN
CC1=CC(=O)[C@]2(C)C(C)=C(C)[C@@]12C	1714883	342961767	/nfs/dbraw/zinc/96/17/67/342961767.db2.gz	FZNJZNVVPAGUNB-NEPJUHHUSA-N	0	0	176.259	2.878	40	30		AFEBRN
CCCCCC#CC(=O)OCCCC	1732405	342963085	/nfs/dbraw/zinc/96/30/85/342963085.db2.gz	SRPDNOFWFACSGT-UHFFFAOYSA-N	0	0	196.290	2.913	40	30		AFEBRN
CC1=CC(=O)[C@H](CCC#N)C(C)(C)C1	1737242	342963345	/nfs/dbraw/zinc/96/33/45/342963345.db2.gz	VTIFMDJOBUCVCP-JTQLQIEISA-N	0	0	191.274	2.852	40	30		AFEBRN
CCCC(C#N)(CCC)C(=O)OCC	1758098	342963756	/nfs/dbraw/zinc/96/37/56/342963756.db2.gz	CVMXOHNPQYTUOZ-UHFFFAOYSA-N	0	0	197.278	2.660	40	30		AFEBRN
Cc1cccc(C(C)(C)C#N)c1	1765843	342964454	/nfs/dbraw/zinc/96/44/54/342964454.db2.gz	FBJGVJKISFKABO-UHFFFAOYSA-N	0	0	159.232	2.796	40	30		AFEBRN
CCCCCCCC[N+](C)(C)[O-]	1849939	342965318	/nfs/dbraw/zinc/96/53/18/342965318.db2.gz	RSVIRMFSJVHWJV-UHFFFAOYSA-N	0	0	173.300	2.921	40	30	in-vitro	AFEBRN
CCCCCCCOC(=O)CC	2038772	342968291	/nfs/dbraw/zinc/96/82/91/342968291.db2.gz	BGYICJVBGZQOCY-UHFFFAOYSA-N	0	0	172.268	2.910	40	30		AFEBRN
Cc1ccc(C)c(C[C@H](C)C=O)c1	2046168	342969208	/nfs/dbraw/zinc/96/92/08/342969208.db2.gz	HHNSFHNQSOZTOG-JTQLQIEISA-N	0	0	176.259	2.681	40	30		AFEBRN
CCCC[C@H](C#N)CC	2045403	342969311	/nfs/dbraw/zinc/96/93/11/342969311.db2.gz	WYYVVEWZSRVHNF-MRVPVSSYSA-N	0	0	125.215	2.726	40	30		AFEBRN
CCc1ccc(C[C@H](C)C=O)cc1	2046166	342969403	/nfs/dbraw/zinc/96/94/03/342969403.db2.gz	COSSGWHBEHFKRM-JTQLQIEISA-N	0	0	176.259	2.627	40	30		AFEBRN
CCCCCCCC[C@H]1C[C@H]1C(N)=O	2099835	342969700	/nfs/dbraw/zinc/96/97/00/342969700.db2.gz	IEHQZROEAPZISA-WDEREUQCSA-N	0	0	197.322	2.858	40	30	biogenic	AFEBRN
CCCCCCCC[C@@H]1C[C@H]1C(N)=O	2099836	342969824	/nfs/dbraw/zinc/96/98/24/342969824.db2.gz	IEHQZROEAPZISA-GHMZBOCLSA-N	0	0	197.322	2.858	40	30	biogenic	AFEBRN
CCCCCCCCOCC=O	2384618	342971748	/nfs/dbraw/zinc/97/17/48/342971748.db2.gz	IJPYVMFNQLITDN-UHFFFAOYSA-N	0	0	172.268	2.562	40	30		AFEBRN
C[C@H](C#N)c1cc2ccccc2[nH]1	2387148	342971907	/nfs/dbraw/zinc/97/19/07/342971907.db2.gz	UGPRHWJHDKGZJI-MRVPVSSYSA-N	0	0	170.215	2.795	40	30	in-vitro	AFEBRN
CC1(C)[C@@H]2CC=C(CCC=O)[C@H]1C2	2559096	342976661	/nfs/dbraw/zinc/97/66/61/342976661.db2.gz	DDFGFKGJBOILQZ-GHMZBOCLSA-N	0	0	178.275	2.958	40	30		AFEBRN
CCCCCCCCOC[C@H](C)O	2569696	342977592	/nfs/dbraw/zinc/97/75/92/342977592.db2.gz	DEKZZBICBJGBCZ-NSHDSACASA-N	0	0	188.311	2.744	40	30		AFEBRN
CCCCC#CC(OCC)OCC	2579221	342978357	/nfs/dbraw/zinc/97/83/57/342978357.db2.gz	NKXTVBJJMIROGV-UHFFFAOYSA-N	0	0	184.279	2.579	40	30		AFEBRN
CCCCCCC[C@H](C)CO	2578932	342978418	/nfs/dbraw/zinc/97/84/18/342978418.db2.gz	BEGNRPGEHZBNKK-JTQLQIEISA-N	0	0	158.285	2.975	40	30	in-vitro	AFEBRN
CCCCCC#CC(OCC)OCC	2579227	342978473	/nfs/dbraw/zinc/97/84/73/342978473.db2.gz	YKXAYRBNHIHDSI-UHFFFAOYSA-N	0	0	198.306	2.969	40	30		AFEBRN
Cc1cc(C#N)c(C)n1-c1ccccc1	3165765	342981474	/nfs/dbraw/zinc/98/14/74/342981474.db2.gz	CDDGPEUBNFMYMZ-UHFFFAOYSA-N	0	0	196.253	2.966	40	30		AFEBRN
CC1=Nc2ccccc2[C@]1(C)C#N	3847676	342984996	/nfs/dbraw/zinc/98/49/96/342984996.db2.gz	JEJFALJGJACQOL-LLVKDONJSA-N	0	0	170.215	2.574	40	30		AFEBRN
Cc1n[nH]c(C)c1-c1ccc(C#N)cc1	3848367	342985016	/nfs/dbraw/zinc/98/50/16/342985016.db2.gz	VIXKPKAUDPKELV-UHFFFAOYSA-N	0	0	197.241	2.565	40	30		AFEBRN
CC(C)[C@H](C#N)c1ccc(N)cc1	4137122	342987394	/nfs/dbraw/zinc/98/73/94/342987394.db2.gz	YGBYYJNRQSYRBG-NSHDSACASA-N	0	0	174.247	2.532	40	30		AFEBRN
CC1(C)[C@@H]2C=C/C(=N\O)[C@@]1(C)CC2	4266994	342989651	/nfs/dbraw/zinc/98/96/51/342989651.db2.gz	VVLVKIUAFXAMBW-OICQHFNNSA-N	0	0	179.263	2.829	40	30		AFEBRN
CC1(C)[C@@H]2C=CC(=O)[C@@]1(C)CC2	4266944	342989812	/nfs/dbraw/zinc/98/98/12/342989812.db2.gz	ZSZFKHLQKIUVGD-LDYMZIIASA-N	0	0	164.248	2.568	40	30		AFEBRN
CCC1=C(C)C[C@H](C)CC1=O	4416596	342991786	/nfs/dbraw/zinc/99/17/86/342991786.db2.gz	HOWVKJXTFWYJAF-ZETCQYMHSA-N	0	0	152.237	2.712	40	30		AFEBRN
CC1=CC(=O)C[C@H](C(C)C)C1	4416595	342991812	/nfs/dbraw/zinc/99/18/12/342991812.db2.gz	XHJJEWBMBSQVCJ-SECBINFHSA-N	0	0	152.237	2.568	40	30	in-vitro	AFEBRN
Cc1cc2nc(CS)[nH]c2cc1C	4775707	342995263	/nfs/dbraw/zinc/99/52/63/342995263.db2.gz	PXPXXPJORACKKN-UHFFFAOYSA-N	0	0	192.287	2.610	40	30		AFEBRN
CC1=CC[C@H](CC#N)C1(C)C	5048921	342998220	/nfs/dbraw/zinc/99/82/20/342998220.db2.gz	YYJOTFQPYNOYAB-SECBINFHSA-N	0	0	149.237	2.892	40	30		AFEBRN
CC[C@H](C#N)[C@@H]1C=CCCC1	5080617	342998844	/nfs/dbraw/zinc/99/88/44/342998844.db2.gz	SSGJUMZBGPZEFP-NXEZZACHSA-N	0	0	149.237	2.892	40	30		AFEBRN
CN(C)/N=C\c1cccc2ccccc12	5187396	342999521	/nfs/dbraw/zinc/99/95/21/342999521.db2.gz	DFEZHELNRPACHC-UVTDQMKNSA-N	0	0	198.269	2.735	40	30		AFEBRN
Cc1ccc(/C(=N\O)C(C)C)cc1	5212461	342999995	/nfs/dbraw/zinc/99/99/95/342999995.db2.gz	GLQOPJYXSPYGOX-QXMHVHEDSA-N	0	0	177.247	2.829	40	30		AFEBRN
CCC(S)(CC)CC	5298732	343000619	/nfs/dbraw/zinc/00/06/19/343000619.db2.gz	RZMDDQFQBIBLDF-UHFFFAOYSA-N	0	0	132.272	2.885	40	30	in-vitro	AFEBRN
Cc1ccc(O)c(/C(=N/O)C(C)C)c1	5541873	343004707	/nfs/dbraw/zinc/00/47/07/343004707.db2.gz	FOWQJTQVVSLNDK-VAWYXSNFSA-N	0	0	193.246	2.535	40	30		AFEBRN
C=C(C)P(=O)(OCC)OCC	5650770	343005821	/nfs/dbraw/zinc/00/58/21/343005821.db2.gz	ZUUVSPXGBMKSJV-UHFFFAOYSA-N	0	0	178.168	2.786	40	30		AFEBRN
CCCCC[C@H](C)CC=O	5820968	343008855	/nfs/dbraw/zinc/00/88/55/343008855.db2.gz	ZOBGMJLKAHONRM-VIFPVBQESA-N	0	0	142.242	2.792	40	30		AFEBRN
CCc1nc2ccccc2n1CCC#N	6606270	343015575	/nfs/dbraw/zinc/01/55/75/343015575.db2.gz	RIFUSSGZHZAXKK-UHFFFAOYSA-N	0	0	199.257	2.512	40	30		AFEBRN
Cc1cc(C)c(C)c(OCC#N)c1	11834373	343024976	/nfs/dbraw/zinc/02/49/76/343024976.db2.gz	SJNNNRKHTZPWCY-UHFFFAOYSA-N	0	0	175.231	2.514	40	30		AFEBRN
Cc1cc(OCC#N)ccc1Cl	11834394	343025093	/nfs/dbraw/zinc/02/50/93/343025093.db2.gz	NLVKZSVHLRVOHN-UHFFFAOYSA-N	0	0	181.622	2.551	40	30		AFEBRN
Cc1nn([C@H](C)CC#N)c(C)c1Cl	12395751	343029614	/nfs/dbraw/zinc/02/96/14/343029614.db2.gz	WBXFTHQHGTWECS-ZCFIWIBFSA-N	0	0	197.669	2.628	40	30		AFEBRN
CCC(=O)/C=C\c1ccccc1	12417061	343030824	/nfs/dbraw/zinc/03/08/24/343030824.db2.gz	LVGUHATVVHIJET-HJWRWDBZSA-N	0	0	160.216	2.679	40	30		AFEBRN
CC1(C)[C@@H]2CC[C@@]1(C)/C(=N\O)C2	12410493	343030827	/nfs/dbraw/zinc/03/08/27/343030827.db2.gz	OVFDEGGJFJECAT-SMXKXMKRSA-N	0	0	167.252	2.663	40	30		AFEBRN
CC[C@H]1S[C@@H](C)C/C(=N\O)[C@@H]1C	12416541	343030889	/nfs/dbraw/zinc/03/08/89/343030889.db2.gz	YHVCTXUGBPVHTM-WHHGTWLUSA-N	0	0	187.308	2.757	40	30		AFEBRN
CC/N=C(\Cl)N(C)c1ccccc1	12495608	343031459	/nfs/dbraw/zinc/03/14/59/343031459.db2.gz	JKYZKPUMZGESBM-ZRDIBKRKSA-N	0	0	196.681	2.738	40	30		AFEBRN
CCCC[C@@H](C#N)c1ccccn1	13209008	343033494	/nfs/dbraw/zinc/03/34/94/343033494.db2.gz	HDRCYRSDFJQMGS-JTQLQIEISA-N	0	0	174.247	2.879	40	30		AFEBRN
CC(C)[C@H]1CC[C@H](C)C(C=O)=C1O	13404463	343034736	/nfs/dbraw/zinc/03/47/36/343034736.db2.gz	YIQAYHQJSPWHMX-PURWQICVSA-N	0	0	182.263	2.700	40	30		AFEBRN
Cc1cc(C)c(C#N)c(N=[N+]=[N-])n1	16283464	343043736	/nfs/dbraw/zinc/04/37/36/343043736.db2.gz	GMJXVDROHKEBGR-UHFFFAOYSA-N	0	0	173.179	2.512	40	30		AFEBRN
CCC/C(=N\O)c1ccc(C)cc1O	16611446	343044133	/nfs/dbraw/zinc/04/41/33/343044133.db2.gz	LICXKQAKVVQFLB-ZRDIBKRKSA-N	0	0	193.246	2.679	40	30		AFEBRN
CC/C(C)=N\OCc1ccccc1	16922879	343044595	/nfs/dbraw/zinc/04/45/95/343044595.db2.gz	AYKIAZBZRINNAC-BENRWUELSA-N	0	0	177.247	2.989	40	30		AFEBRN
CCCC/N=C/c1ccccc1O	16929739	343044617	/nfs/dbraw/zinc/04/46/17/343044617.db2.gz	GLBOKVQFOAWGML-FMIVXFBMSA-N	0	0	177.247	2.611	40	30		AFEBRN
CCC(=O)/C=C\c1ccc(OC)cc1	16951367	343045085	/nfs/dbraw/zinc/04/50/85/343045085.db2.gz	SLDQOBRACOQXGE-DAXSKMNVSA-N	0	0	190.242	2.688	40	30		AFEBRN
CCC(=O)/C=C\c1ccccc1OC	17024830	343045585	/nfs/dbraw/zinc/04/55/85/343045585.db2.gz	DRRQAXLAEYAHHB-HJWRWDBZSA-N	0	0	190.242	2.688	40	30		AFEBRN
CC1=C/C(=N/Cl)C=C/C1=N/Cl	17130185	343045959	/nfs/dbraw/zinc/04/59/59/343045959.db2.gz	KLPNKFWJFUJVNH-QZTBCQRESA-N	0	0	189.045	2.692	40	30		AFEBRN
CC(C)c1ccc(/C=N\N(C)C)cc1	17173251	343046105	/nfs/dbraw/zinc/04/61/05/343046105.db2.gz	DXARTPKFMSNXNN-LCYFTJDESA-N	0	0	190.290	2.706	40	30		AFEBRN
Cc1ccc(NN=C(C#N)C#N)c(C)c1	17286697	343046333	/nfs/dbraw/zinc/04/63/33/343046333.db2.gz	NMPKODKUXQPSNX-CCEZHUSRSA-N	0	0	198.229	2.803	40	30		AFEBRN
Cc1ccc(/N=C/N(C)C)c(Cl)c1	17782474	343047264	/nfs/dbraw/zinc/04/72/64/343047264.db2.gz	DSVMZQXCDHLYHY-KPKJPENVSA-N	0	0	196.681	2.870	40	30		AFEBRN
CC1=C/C(=N/Cl)C=C/C1=N\Cl	18099693	343047962	/nfs/dbraw/zinc/04/79/62/343047962.db2.gz	KLPNKFWJFUJVNH-JMQWPVDRSA-N	0	0	189.045	2.692	40	30		AFEBRN
Cc1ccc(C)c(NN=C(C#N)C#N)c1	18023459	343047997	/nfs/dbraw/zinc/04/79/97/343047997.db2.gz	KUVLTQSSNHTLGP-CCEZHUSRSA-N	0	0	198.229	2.803	40	30		AFEBRN
Cc1ccc(CCCC=O)cc1	19728719	343059018	/nfs/dbraw/zinc/05/90/18/343059018.db2.gz	DSKGIDONRSBPCN-UHFFFAOYSA-N	0	0	162.232	2.517	40	30		AFEBRN
Cc1cc(OCCC#N)ccc1Cl	19814456	343061190	/nfs/dbraw/zinc/06/11/90/343061190.db2.gz	RDXWPZLYLBOMNA-UHFFFAOYSA-N	0	0	195.649	2.941	40	30		AFEBRN
Cc1ccc(-c2cc(C#N)no2)cc1	32007753	343096328	/nfs/dbraw/zinc/09/63/28/343096328.db2.gz	OSCMVCNDSAPBDZ-UHFFFAOYSA-N	0	0	184.198	2.522	40	30		AFEBRN
CCCCCCCN1CCCC1=O	32098782	343097344	/nfs/dbraw/zinc/09/73/44/343097344.db2.gz	OKYCNPJFMLCRMY-UHFFFAOYSA-N	0	0	183.295	2.579	40	30		AFEBRN
Cc1cc2cc(C#N)ccc2o1	34120124	343111329	/nfs/dbraw/zinc/11/13/29/343111329.db2.gz	PBLGVAGVKWFRJJ-UHFFFAOYSA-N	0	0	157.172	2.613	40	30		AFEBRN
O=CC12CCCC(CC1)CC2	34227308	343114022	/nfs/dbraw/zinc/11/40/22/343114022.db2.gz	CGIAAJDEOYJOIN-UHFFFAOYSA-N	0	0	152.237	2.546	40	30		AFEBRN
Cc1c(C)c(C)c(CC=O)c(C)c1C	34246631	343114654	/nfs/dbraw/zinc/11/46/54/343114654.db2.gz	FOANKKYRYOCRKV-UHFFFAOYSA-N	0	0	190.286	2.970	40	30		AFEBRN
Cc1ccccc1-n1cccc1C#N	35837272	343139779	/nfs/dbraw/zinc/13/97/79/343139779.db2.gz	DGVCSWSEEACRAI-UHFFFAOYSA-N	0	0	182.226	2.657	40	30		AFEBRN
Cc1cccc(-n2cccc2C#N)c1	35975737	343140062	/nfs/dbraw/zinc/14/00/62/343140062.db2.gz	XWMDAZUZVNNFMT-UHFFFAOYSA-N	0	0	182.226	2.657	40	30		AFEBRN
C[C@H](C#N)C(=O)c1cccc(Cl)c1	36631436	343146909	/nfs/dbraw/zinc/14/69/09/343146909.db2.gz	XPNZQANABTWVET-SSDOTTSWSA-N	0	0	193.633	2.682	40	30		AFEBRN
Cc1ccc(C2(C#N)CCC2)cc1	37382588	343167134	/nfs/dbraw/zinc/16/71/34/343167134.db2.gz	DXJLBWWXUBESNJ-UHFFFAOYSA-N	0	0	171.243	2.940	40	30		AFEBRN
CC1=CCCC(C)(C)[C@H]1C#N	39074158	343196212	/nfs/dbraw/zinc/19/62/12/343196212.db2.gz	UOVUMVMXXWGMRM-VIFPVBQESA-N	0	0	149.237	2.892	40	30	in-vitro	AFEBRN
CCCC(=O)C1=CCCCC1	39238443	343207358	/nfs/dbraw/zinc/20/73/58/343207358.db2.gz	ILBRKAYUOXMAPX-UHFFFAOYSA-N	0	0	152.237	2.856	40	30		AFEBRN
CCc1ccc(/C(Cl)=N/O)cc1	39381379	343211441	/nfs/dbraw/zinc/21/14/41/343211441.db2.gz	ADKBFTUDAFXGFQ-LUAWRHEFSA-N	0	0	183.638	2.624	40	30		AFEBRN
CC[C@H]1CCCC[C@H]1S	39426988	343212609	/nfs/dbraw/zinc/21/26/09/343212609.db2.gz	SONDHPAXJRCAHJ-JGVFFNPUSA-N	0	0	144.283	2.885	40	30		AFEBRN
CC[C@H]1CCCC[C@@H]1S	39426984	343212635	/nfs/dbraw/zinc/21/26/35/343212635.db2.gz	SONDHPAXJRCAHJ-YUMQZZPRSA-N	0	0	144.283	2.885	40	30		AFEBRN
CC[C@@H]1CCCC[C@H]1S	39426986	343212654	/nfs/dbraw/zinc/21/26/54/343212654.db2.gz	SONDHPAXJRCAHJ-HTQZYQBOSA-N	0	0	144.283	2.885	40	30		AFEBRN
Cc1cc(C)c(OCC#N)c(C)c1	40432967	343218037	/nfs/dbraw/zinc/21/80/37/343218037.db2.gz	MXLNOZLVILSSLX-UHFFFAOYSA-N	0	0	175.231	2.514	40	30		AFEBRN
Cc1cc(C)c(C)c(CC=O)c1C	43502326	343252754	/nfs/dbraw/zinc/25/27/54/343252754.db2.gz	CBIKWMRCEGJAAP-UHFFFAOYSA-N	0	0	176.259	2.662	40	30		AFEBRN
C=CCCc1ccc(OC)c(F)c1	43505124	343252773	/nfs/dbraw/zinc/25/27/73/343252773.db2.gz	HEDVLBNUCYLUNM-UHFFFAOYSA-N	0	0	180.222	2.953	40	30		AFEBRN
Cc1ccc(CC#N)c(Cl)c1	44368910	343263971	/nfs/dbraw/zinc/26/39/71/343263971.db2.gz	IMZZLMQVCNCGLX-UHFFFAOYSA-N	0	0	165.623	2.715	40	30		AFEBRN
CC1=CC[C@@H]2C[C@H](C1=O)C2(C)C	45028097	343270493	/nfs/dbraw/zinc/27/04/93/343270493.db2.gz	KRNKACQVQHVZAH-RKDXNWHRSA-N	0	0	164.248	2.568	40	30		AFEBRN
Cc1cccc2sc(CC#N)nc12	45236796	343271632	/nfs/dbraw/zinc/27/16/32/343271632.db2.gz	ZBYWTRVSBVTCRP-UHFFFAOYSA-N	0	0	188.255	2.671	40	30		AFEBRN
Cc1ccc(N)cc1-c1ccc(C#N)o1	45920993	343272807	/nfs/dbraw/zinc/27/28/07/343272807.db2.gz	PHAHFQORLUVDBS-UHFFFAOYSA-N	0	0	198.225	2.709	40	30		AFEBRN
Cc1ccc(-c2ccc(C#N)o2)cc1N	45921000	343272823	/nfs/dbraw/zinc/27/28/23/343272823.db2.gz	PGIQTIPXEZJOND-UHFFFAOYSA-N	0	0	198.225	2.709	40	30		AFEBRN
Cc1c(N)cccc1-c1ccc(C#N)o1	45921007	343272871	/nfs/dbraw/zinc/27/28/71/343272871.db2.gz	IBRPTXJUQIXZJW-UHFFFAOYSA-N	0	0	198.225	2.709	40	30		AFEBRN
Cc1ccc(-c2ccc(C#N)o2)c(N)c1	45920987	343272876	/nfs/dbraw/zinc/27/28/76/343272876.db2.gz	LCQXLFFGIDXSQP-UHFFFAOYSA-N	0	0	198.225	2.709	40	30		AFEBRN
Cc1ccccc1-c1cncc(C#N)c1	49811348	343277260	/nfs/dbraw/zinc/27/72/60/343277260.db2.gz	RSECNAZHRCAEAD-UHFFFAOYSA-N	0	0	194.237	2.929	40	30		AFEBRN
C[C@@H](S)c1ccsc1	50339588	343281711	/nfs/dbraw/zinc/28/17/11/343281711.db2.gz	FSDYHVKGCWLKPF-RXMQYKEDSA-N	0	0	144.264	2.739	40	30		AFEBRN
N#Cc1ccc(COC2CCC2)cc1	50520444	343283511	/nfs/dbraw/zinc/28/35/11/343283511.db2.gz	CSJMNOKBBWADRT-UHFFFAOYSA-N	0	0	187.242	2.627	40	30		AFEBRN
CCc1cc(Cl)c(OC)c(C#N)c1	57339529	343336780	/nfs/dbraw/zinc/33/67/80/343336780.db2.gz	VFAZRKAROQMORT-UHFFFAOYSA-N	0	0	195.649	2.783	40	30		AFEBRN
Cc1cc(CCS)ccc1F	57935687	343338243	/nfs/dbraw/zinc/33/82/43/343338243.db2.gz	KMKFRQVXJHOBGX-UHFFFAOYSA-N	0	0	170.252	2.606	40	30		AFEBRN
Cc1ccc(CCS)c(C)c1	58518147	343339942	/nfs/dbraw/zinc/33/99/42/343339942.db2.gz	GQEQABWZHUNGBH-UHFFFAOYSA-N	0	0	166.289	2.776	40	30		AFEBRN
CCc1ccc(CCS)cc1	58518144	343339946	/nfs/dbraw/zinc/33/99/46/343339946.db2.gz	OFWLKBODGOIVNV-UHFFFAOYSA-N	0	0	166.289	2.721	40	30		AFEBRN
CCCCCCCCn1cc(N)cn1	59089289	343342337	/nfs/dbraw/zinc/34/23/37/343342337.db2.gz	QKFWGFLTLFCAOM-UHFFFAOYSA-N	0	0	195.310	2.826	40	30		AFEBRN
C#CC[C@](C)(O)c1ccccc1Cl	63076731	343400996	/nfs/dbraw/zinc/40/09/96/343400996.db2.gz	NOXGMHSYADYHEJ-NSHDSACASA-N	0	0	194.661	2.571	40	30		AFEBRN
C#CC[C@](C)(O)c1cccc(Cl)c1	63076729	343401020	/nfs/dbraw/zinc/40/10/20/343401020.db2.gz	FQAHTUPLZZCGOD-NSHDSACASA-N	0	0	194.661	2.571	40	30		AFEBRN
C#CC[C@@](C)(O)c1cccc(Cl)c1	63076728	343401029	/nfs/dbraw/zinc/40/10/29/343401029.db2.gz	FQAHTUPLZZCGOD-LLVKDONJSA-N	0	0	194.661	2.571	40	30		AFEBRN
C#CC[C@@](C)(O)c1ccccc1Cl	63076730	343401137	/nfs/dbraw/zinc/40/11/37/343401137.db2.gz	NOXGMHSYADYHEJ-LLVKDONJSA-N	0	0	194.661	2.571	40	30		AFEBRN
C[C@H](C#N)c1c[nH]c(-c2ccccc2)n1	66339251	343410323	/nfs/dbraw/zinc/41/03/23/343410323.db2.gz	UAFNNYNGQVOTOM-SECBINFHSA-N	0	0	197.241	2.704	40	30		AFEBRN
Cc1nc(-c2ccccc2)ccc1C#N	71254869	343551484	/nfs/dbraw/zinc/55/14/84/343551484.db2.gz	JFQLFRPETULKTR-UHFFFAOYSA-N	0	0	194.237	2.929	40	30		AFEBRN
Cc1nc(C#N)ccc1-c1ccccc1	71256496	343551633	/nfs/dbraw/zinc/55/16/33/343551633.db2.gz	VWDGTRDKDUFOMP-UHFFFAOYSA-N	0	0	194.237	2.929	40	30		AFEBRN
Cc1cc(C#N)cc(-c2ccccc2)n1	71256544	343551681	/nfs/dbraw/zinc/55/16/81/343551681.db2.gz	HEFWPTUJGFSEBP-UHFFFAOYSA-N	0	0	194.237	2.929	40	30		AFEBRN
Cc1ccc(-c2ccccc2)c(C#N)n1	71256495	343551728	/nfs/dbraw/zinc/55/17/28/343551728.db2.gz	FHGUTTYNYVEDNE-UHFFFAOYSA-N	0	0	194.237	2.929	40	30		AFEBRN
Cc1ccc(C#N)nc1-c1ccccc1	71256506	343551972	/nfs/dbraw/zinc/55/19/72/343551972.db2.gz	PLBZCEZGENWKIL-UHFFFAOYSA-N	0	0	194.237	2.929	40	30		AFEBRN
Cc1cc(C)c(OC(C)C)c(C#N)c1	71463669	343553005	/nfs/dbraw/zinc/55/30/05/343553005.db2.gz	MAOVLNLUOQMGDR-UHFFFAOYSA-N	0	0	189.258	2.962	40	30		AFEBRN
C=C1[C@H]2C=C[C@@H]3C(=C)[C@@H]4C=C[C@H]1C4C23	71785745	343557807	/nfs/dbraw/zinc/55/78/07/343557807.db2.gz	PNYMXTCUMGDHQQ-QQBIAFPNSA-N	0	0	182.266	2.963	40	30		AFEBRN
CC1(C)[C@]2(CC#N)CC[C@@]1(C)C(=O)C2	72207012	343561946	/nfs/dbraw/zinc/56/19/46/343561946.db2.gz	JAHSGGPUSOPLAQ-RYUDHWBXSA-N	0	0	191.274	2.686	40	30		AFEBRN
CC1(C)/C(=N/O)[C@H]2CC[C@]1(C)C2	72207267	343562076	/nfs/dbraw/zinc/56/20/76/343562076.db2.gz	DSCSHWGXLOCSTC-PFBCTZJRSA-N	0	0	167.252	2.663	40	30		AFEBRN
CC1(C)/C(=N/O)[C@@H]2CC[C@@]1(C)C2	72207268	343562114	/nfs/dbraw/zinc/56/21/14/343562114.db2.gz	DSCSHWGXLOCSTC-RZIOALPKSA-N	0	0	167.252	2.663	40	30		AFEBRN
C[C@H]1CC[C@@](C)(C=O)C1(C)C	75541891	343577323	/nfs/dbraw/zinc/57/73/23/343577323.db2.gz	XFHJFSKPUCMPGP-WPRPVWTQSA-N	0	0	154.253	2.648	40	30		AFEBRN
CC(C)C(C#N)=NN[C@H](C#N)C(C)C	75580992	343577739	/nfs/dbraw/zinc/57/77/39/343577739.db2.gz	MTLWTRLYHAQCAM-WIHULJDFSA-N	0	0	192.266	2.535	40	30		AFEBRN
CC(C)C(C#N)=NN[C@@H](C#N)C(C)C	75580990	343577873	/nfs/dbraw/zinc/57/78/73/343577873.db2.gz	MTLWTRLYHAQCAM-LEGRTBSFSA-N	0	0	192.266	2.535	40	30		AFEBRN
Cc1c(Cl)c(F)cc(F)c1C#N	75629620	343578004	/nfs/dbraw/zinc/57/80/04/343578004.db2.gz	INAXIVBBXAARAN-UHFFFAOYSA-N	0	0	187.576	2.798	40	30		AFEBRN
CC(C)n1c(CC#N)nc2ccccc21	75973578	343579622	/nfs/dbraw/zinc/57/96/22/343579622.db2.gz	CPJOZZNFICMUAT-UHFFFAOYSA-N	0	0	199.257	2.683	40	30		AFEBRN
Cc1cc(CC#N)cc(C(C)(C)C#N)c1	77319912	343581323	/nfs/dbraw/zinc/58/13/23/343581323.db2.gz	ARDBNOAEHWGCOO-UHFFFAOYSA-N	0	0	198.269	2.862	40	30	in-vitro	AFEBRN
CCc1cc(C#N)n(CC(C)C)c1	78405011	343582741	/nfs/dbraw/zinc/58/27/41/343582741.db2.gz	XNTCWNWYOCUWPF-UHFFFAOYSA-N	0	0	176.263	2.578	40	30		AFEBRN
CCc1cc(C)n(C(C)C)c1C#N	78405247	343582774	/nfs/dbraw/zinc/58/27/74/343582774.db2.gz	BYGHZIYAIHNWNL-UHFFFAOYSA-N	0	0	176.263	2.812	40	30		AFEBRN
CCc1cc(C#N)n(C(C)C)c1	78405003	343582805	/nfs/dbraw/zinc/58/28/05/343582805.db2.gz	GJWVWOHZEASYPU-UHFFFAOYSA-N	0	0	162.236	2.503	40	30		AFEBRN
CCn1cc(C(C)C)cc1C#N	78404753	343582868	/nfs/dbraw/zinc/58/28/68/343582868.db2.gz	LYCRVVCECUDCTE-UHFFFAOYSA-N	0	0	162.236	2.503	40	30		AFEBRN
Cc1cc(C#N)c(C)n1C(C)C	82587579	343606893	/nfs/dbraw/zinc/60/68/93/343606893.db2.gz	QMIOBZGZFBUORQ-UHFFFAOYSA-N	0	0	162.236	2.558	40	30		AFEBRN
CCc1cccc2c(C#N)c[nH]c12	82587705	343607124	/nfs/dbraw/zinc/60/71/24/343607124.db2.gz	OHXMODDUQBAYFY-UHFFFAOYSA-N	0	0	170.215	2.602	40	30		AFEBRN
CC(F)(F)C(F)(F)C(F)(F)F	83749447	343624211	/nfs/dbraw/zinc/62/42/11/343624211.db2.gz	DUAKCVSNUIDZMC-UHFFFAOYSA-N	0	0	184.054	2.839	40	30		AFEBRN
CC(C)c1ccc(C#N)c([N+](=O)[O-])c1	85210616	343641384	/nfs/dbraw/zinc/64/13/84/343641384.db2.gz	MQVNDMISUCFHRG-UHFFFAOYSA-N	0	0	190.202	2.590	40	30		AFEBRN
CC1(C)C/C(=N\O)C(C)(C)C1	85398778	343643604	/nfs/dbraw/zinc/64/36/04/343643604.db2.gz	MFKUQZHOPRHVHO-JXMROGBWSA-N	0	0	155.241	2.663	40	30		AFEBRN
CCCCCCC/C=N/O	85626630	343645633	/nfs/dbraw/zinc/64/56/33/343645633.db2.gz	GGZXEEFQIXMFBF-CMDGGOBGSA-N	0	0	143.230	2.807	40	30		AFEBRN
CCCCCC/C=C/CCO	85947832	343647735	/nfs/dbraw/zinc/64/77/35/343647735.db2.gz	MTIJDFJGPCJFKE-BQYQJAHWSA-N	0	0	156.269	2.895	40	30	endogenous,in-man	AFEBRN
[N-]=[N+]=Nc1ccc(Cl)nc1	86245511	343651062	/nfs/dbraw/zinc/65/10/62/343651062.db2.gz	RKCOCNNDMTVMJM-UHFFFAOYSA-N	0	0	154.560	2.677	40	30		AFEBRN
CCCCCC/C=C/[C@@H](C)O	98175108	343705591	/nfs/dbraw/zinc/70/55/91/343705591.db2.gz	HZRSDQXGMJFUKO-AAXQSMANSA-N	0	0	156.269	2.894	40	30		AFEBRN
CCCCCCCCOC[C@@H](C)O	88248414	343669876	/nfs/dbraw/zinc/66/98/76/343669876.db2.gz	DEKZZBICBJGBCZ-LLVKDONJSA-N	0	0	188.311	2.744	40	30		AFEBRN
Cc1ccc(NN=C(C#N)C#N)c(C)c1	90563546	343676261	/nfs/dbraw/zinc/67/62/61/343676261.db2.gz	NMPKODKUXQPSNX-PFONDFGASA-N	0	0	198.229	2.803	40	30		AFEBRN
Cc1ccc2nc(CC#N)cc(C)c2c1	95096694	343681889	/nfs/dbraw/zinc/68/18/89/343681889.db2.gz	BTCSZCOYTPVVIO-UHFFFAOYSA-N	0	0	196.253	2.918	40	30		AFEBRN
Cc1c(F)cccc1CCS	95729311	343686524	/nfs/dbraw/zinc/68/65/24/343686524.db2.gz	HULMPQMTQYFOBC-UHFFFAOYSA-N	0	0	170.252	2.606	40	30		AFEBRN
CCc1cccc(CCS)c1	95729307	343686470	/nfs/dbraw/zinc/68/64/70/343686470.db2.gz	NBGFMNSWZNCVNV-UHFFFAOYSA-N	0	0	166.289	2.721	40	30		AFEBRN
Cc1cc(F)ccc1CCS	95729333	343686488	/nfs/dbraw/zinc/68/64/88/343686488.db2.gz	WCTPUGPDDJLZQY-UHFFFAOYSA-N	0	0	170.252	2.606	40	30		AFEBRN
Cc1cc(F)ccc1OCCCC#N	95734120	343686493	/nfs/dbraw/zinc/68/64/93/343686493.db2.gz	UEZZBIHKAVIURO-UHFFFAOYSA-N	0	0	193.221	2.817	40	30		AFEBRN
Cc1cc(F)cc(CCS)c1	95729314	343686498	/nfs/dbraw/zinc/68/64/98/343686498.db2.gz	PEEUQTHYYLSMMS-UHFFFAOYSA-N	0	0	170.252	2.606	40	30		AFEBRN
Cc1ccc(CCS)cc1F	95729245	343686517	/nfs/dbraw/zinc/68/65/17/343686517.db2.gz	JMVGNNMJDALRJG-UHFFFAOYSA-N	0	0	170.252	2.606	40	30		AFEBRN
CCc1ccccc1CCS	95729264	343686532	/nfs/dbraw/zinc/68/65/32/343686532.db2.gz	HIRRKMHVXDVMGL-UHFFFAOYSA-N	0	0	166.289	2.721	40	30		AFEBRN
Cc1ccc(CCS)s1	95729248	343686555	/nfs/dbraw/zinc/68/65/55/343686555.db2.gz	WEPLNJOWMUHSNE-UHFFFAOYSA-N	0	0	158.291	2.529	40	30		AFEBRN
CC(C)Oc1cccc(CCS)c1	95729270	343686631	/nfs/dbraw/zinc/68/66/31/343686631.db2.gz	DKSDHNYDKGAMOR-UHFFFAOYSA-N	0	0	196.315	2.946	40	30		AFEBRN
C#CC12CCC(CC1)CC2	95922029	343690097	/nfs/dbraw/zinc/69/00/97/343690097.db2.gz	JKHHNHCKFZBFRT-UHFFFAOYSA-N	0	0	134.222	2.590	40	30		AFEBRN
CCCCC1(C=O)CC(C)C1	96509239	343697301	/nfs/dbraw/zinc/69/73/01/343697301.db2.gz	LUVHRTPAOLMNMH-UHFFFAOYSA-N	0	0	154.253	2.792	40	30		AFEBRN
CCCCC1(C=O)CCC1	96509260	343697430	/nfs/dbraw/zinc/69/74/30/343697430.db2.gz	VDWWPHFJFANPJJ-UHFFFAOYSA-N	0	0	140.226	2.546	40	30		AFEBRN
CC(C)c1nc(Cl)ccc1C#N	96515768	343697748	/nfs/dbraw/zinc/69/77/48/343697748.db2.gz	CLIKJLALHNVILV-UHFFFAOYSA-N	0	0	180.638	2.730	40	30		AFEBRN
Cc1cc(C)c(C#N)c(OC(C)C)c1	96526161	343698687	/nfs/dbraw/zinc/69/86/87/343698687.db2.gz	YUZSNQNKPFHECF-UHFFFAOYSA-N	0	0	189.258	2.962	40	30		AFEBRN
CCCCCC/C=C/[C@H](C)O	98175109	343705381	/nfs/dbraw/zinc/70/53/81/343705381.db2.gz	HZRSDQXGMJFUKO-DDXVTDLHSA-N	0	0	156.269	2.894	40	30		AFEBRN
CCCCCC/C(C)=N\O	100062243	343710194	/nfs/dbraw/zinc/71/01/94/343710194.db2.gz	GZRPVYSKBVDCBV-HJWRWDBZSA-N	0	0	143.230	2.807	40	30		AFEBRN
CC(C)[C@H]1CC[C@@H](C)C/C1=N/O	100083006	343710839	/nfs/dbraw/zinc/71/08/39/343710839.db2.gz	XJKYDNDJFRDNHX-YLARODJSSA-N	0	0	169.268	2.909	40	30		AFEBRN
C[C@]12CC[C@H](C/C1=N/O)[C@@]2(C)CC#N	100099530	343710888	/nfs/dbraw/zinc/71/08/88/343710888.db2.gz	FGPNWCOUEXKKAK-HYKXWYLMSA-N	0	0	192.262	2.557	40	30		AFEBRN
CC/C(C[C@H](C)CC)=N/O	100112960	343711247	/nfs/dbraw/zinc/71/12/47/343711247.db2.gz	CBVWMGCJNPPAAR-HPWUZBQLSA-N	0	0	143.230	2.663	40	30		AFEBRN
CC1(C)/C(=N\O)[C@]2(C)CC[C@H]1C2	100099972	343711254	/nfs/dbraw/zinc/71/12/54/343711254.db2.gz	POYGWXWGOBEMAT-PFBCTZJRSA-N	0	0	167.252	2.663	40	30		AFEBRN
CC1=C2CCCC[C@@H]2CCC1=O	100243102	343713850	/nfs/dbraw/zinc/71/38/50/343713850.db2.gz	BQEMOFCSORNWQA-SECBINFHSA-N	0	0	164.248	2.856	40	30		AFEBRN
CC(C)[C@H]1CC[C@H](C)C/C1=N/O	100267594	343714171	/nfs/dbraw/zinc/71/41/71/343714171.db2.gz	XJKYDNDJFRDNHX-KECLLJLKSA-N	0	0	169.268	2.909	40	30		AFEBRN
CCCCCCC1=CC(=O)CC(=O)C1	100294096	343714771	/nfs/dbraw/zinc/71/47/71/343714771.db2.gz	OHOSERCMJSAKGW-UHFFFAOYSA-N	0	0	194.274	2.815	40	30		AFEBRN
CC(=O)/C=C(\C)Cc1ccccc1	100356264	343715628	/nfs/dbraw/zinc/71/56/28/343715628.db2.gz	PQBUBKBVQCHLSK-CSKARUKUSA-N	0	0	174.243	2.764	40	30		AFEBRN
CC(C)[C@H]1CC[C@@H](C)C(C=O)=C1O	100365488	343715926	/nfs/dbraw/zinc/71/59/26/343715926.db2.gz	YIQAYHQJSPWHMX-MNTZLAJPSA-N	0	0	182.263	2.700	40	30		AFEBRN
CC(C)[C@@H]1CC[C@H](C)C(C=O)=C1O	100365497	343715928	/nfs/dbraw/zinc/71/59/28/343715928.db2.gz	YIQAYHQJSPWHMX-OFIHOCPVSA-N	0	0	182.263	2.700	40	30		AFEBRN
CC(C)[C@@H]1CC[C@@H](C)C(C=O)=C1O	100365492	343715955	/nfs/dbraw/zinc/71/59/55/343715955.db2.gz	YIQAYHQJSPWHMX-QJXKICHHSA-N	0	0	182.263	2.700	40	30		AFEBRN
Cc1ccc(C)c(NN=C(C#N)C#N)c1	100435173	343716645	/nfs/dbraw/zinc/71/66/45/343716645.db2.gz	KUVLTQSSNHTLGP-PFONDFGASA-N	0	0	198.229	2.803	40	30		AFEBRN
CCCCCCCC[C@H]1CCNC1=O	100494638	343717882	/nfs/dbraw/zinc/71/78/82/343717882.db2.gz	DCJNYALXUXHQGE-NSHDSACASA-N	0	0	197.322	2.873	40	30		AFEBRN
CC[C@H]1S[C@@H](C)C/C(=N/O)[C@@H]1C	100726861	343720080	/nfs/dbraw/zinc/72/00/80/343720080.db2.gz	YHVCTXUGBPVHTM-LKAZCCPPSA-N	0	0	187.308	2.757	40	30		AFEBRN
CCCCCCCOCCS	100924687	343721178	/nfs/dbraw/zinc/72/11/78/343721178.db2.gz	OVKVRKJWKGSZGL-UHFFFAOYSA-N	0	0	176.325	2.903	40	30		AFEBRN
CCCCCCCCN1CCOC1=O	100924181	343721209	/nfs/dbraw/zinc/72/12/09/343721209.db2.gz	SQKJDGQQIAFTAQ-UHFFFAOYSA-N	0	0	199.294	2.799	40	30		AFEBRN
CC1(C)C[C@@]2(C)C[C@@H]1C/C2=N/O	102954987	343726466	/nfs/dbraw/zinc/72/64/66/343726466.db2.gz	IDTJZQDNQDVVPG-BUTJVDRMSA-N	0	0	167.252	2.663	40	30		AFEBRN
C[C@]1(CCC#N)CCC(N)=CC1=O	104081660	343728533	/nfs/dbraw/zinc/72/85/33/343728533.db2.gz	RLKUDMPQDSNPFQ-JTQLQIEISA-N	0	0	178.235	2.552	40	30		AFEBRN
CCC/C=N/C(CCC)=N/C	104053851	343728125	/nfs/dbraw/zinc/72/81/25/343728125.db2.gz	FSIWULWDBWWHOK-RUFFMTGISA-N	0	0	154.257	2.686	40	30		AFEBRN
CCCCCC/C=N\N(C)C	104046374	343728131	/nfs/dbraw/zinc/72/81/31/343728131.db2.gz	UMHVJTNVQIDHDE-KTKRTIGZSA-N	0	0	156.273	2.504	40	30		AFEBRN
CCC(/C=N/O)=C\c1ccco1	104059353	343728173	/nfs/dbraw/zinc/72/81/73/343728173.db2.gz	YHPLBUOSAUHZGB-NBANWCDVSA-N	0	0	165.192	2.533	40	30		AFEBRN
CCCCCC/C=N/N(C)C	104046380	343728180	/nfs/dbraw/zinc/72/81/80/343728180.db2.gz	UMHVJTNVQIDHDE-MDZDMXLPSA-N	0	0	156.273	2.504	40	30		AFEBRN
CCC(/C=N\O)=C/c1ccco1	104059348	343728184	/nfs/dbraw/zinc/72/81/84/343728184.db2.gz	YHPLBUOSAUHZGB-YOYBIJIWSA-N	0	0	165.192	2.533	40	30		AFEBRN
C=C(C)[C@@H]1CC=C(/C=N\O)CC1	104034056	343728199	/nfs/dbraw/zinc/72/81/99/343728199.db2.gz	XCOJIVIDDFTHGB-PAKSIRSJSA-N	0	0	165.236	2.749	40	30	in-vitro	AFEBRN
CCC/C=N\C(CCC)=N/C	104053844	343728206	/nfs/dbraw/zinc/72/82/06/343728206.db2.gz	FSIWULWDBWWHOK-QCTTUENDSA-N	0	0	154.257	2.686	40	30		AFEBRN
Cc1c(C)c(C)c2c(c1C)C/C2=N\O	104073442	343728504	/nfs/dbraw/zinc/72/85/04/343728504.db2.gz	NWACZYDHOBNPSN-ACCUITESSA-N	0	0	189.258	2.655	40	30		AFEBRN
C[C@]12CCCC[C@@H]1CC(O)=C(C=O)C2	104154228	343729324	/nfs/dbraw/zinc/72/93/24/343729324.db2.gz	AHRBORAAIDVCIR-CHSRKAPTSA-N	0	0	194.274	2.988	40	30		AFEBRN
Cc1ccc(/N=C\N(C)C)c(Cl)c1	104200213	343729593	/nfs/dbraw/zinc/72/95/93/343729593.db2.gz	DSVMZQXCDHLYHY-GHXNOFRVSA-N	0	0	196.681	2.870	40	30		AFEBRN
CCC/N=C(\C)c1ccccc1O	104169965	343729618	/nfs/dbraw/zinc/72/96/18/343729618.db2.gz	YVFXJXHNKBAXQW-FMIVXFBMSA-N	0	0	177.247	2.611	40	30		AFEBRN
CC/N=C(/Cl)N(C)c1ccccc1	104204431	343729638	/nfs/dbraw/zinc/72/96/38/343729638.db2.gz	JKYZKPUMZGESBM-BENRWUELSA-N	0	0	196.681	2.738	40	30		AFEBRN
CC1=C/C(=N\Cl)C=C/C1=N/Cl	104224386	343729805	/nfs/dbraw/zinc/72/98/05/343729805.db2.gz	KLPNKFWJFUJVNH-SQXCDDPUSA-N	0	0	189.045	2.692	40	30		AFEBRN
CC1=C/C(=N\Cl)C=C/C1=N\Cl	104224381	343729820	/nfs/dbraw/zinc/72/98/20/343729820.db2.gz	KLPNKFWJFUJVNH-NAKBGQTNSA-N	0	0	189.045	2.692	40	30		AFEBRN
C[C@H]1CCCC(C)(C)/C1=N/O	104259484	343730100	/nfs/dbraw/zinc/73/01/00/343730100.db2.gz	JNPJIYNFMFLRKN-IVJKGPJYSA-N	0	0	155.241	2.663	40	30		AFEBRN
CCCCCCC[C@@H](C)CO	104373428	343731121	/nfs/dbraw/zinc/73/11/21/343731121.db2.gz	BEGNRPGEHZBNKK-SNVBAGLBSA-N	0	0	158.285	2.975	40	30	in-vitro	AFEBRN
CC1=C/C(=N/O)CC(C)(C)C1	104323685	343731170	/nfs/dbraw/zinc/73/11/70/343731170.db2.gz	ZJOPWRYFFJYLHJ-NTMALXAHSA-N	0	0	153.225	2.583	40	30		AFEBRN
CCCCCCC[C@H]1CCC[C@@H]1NN	104556314	343732463	/nfs/dbraw/zinc/73/24/63/343732463.db2.gz	OSYCDWVVUASXFX-RYUDHWBXSA-N	0	0	198.354	2.979	40	30		AFEBRN
CC[C@H]1S[C@H](C)C/C(=N/O)[C@@H]1C	105301574	343736558	/nfs/dbraw/zinc/73/65/58/343736558.db2.gz	YHVCTXUGBPVHTM-WGNFCTIESA-N	0	0	187.308	2.757	40	30		AFEBRN
Cc1ccc(Cl)c(C(=O)CC#N)c1	106679601	343738566	/nfs/dbraw/zinc/73/85/66/343738566.db2.gz	OPUPQJFHAUTPSY-UHFFFAOYSA-N	0	0	193.633	2.745	40	30		AFEBRN
O=C[C@@H]1CCCc2cc(Cl)ccc21	108373971	343752821	/nfs/dbraw/zinc/75/28/21/343752821.db2.gz	DFCXJYJCPFUTKB-VIFPVBQESA-N	0	0	194.661	2.959	40	30		AFEBRN
O=C[C@H]1CCCc2cc(Cl)ccc21	108373968	343752934	/nfs/dbraw/zinc/75/29/34/343752934.db2.gz	DFCXJYJCPFUTKB-SECBINFHSA-N	0	0	194.661	2.959	40	30		AFEBRN
C/C=C\C#CC#C/C=C/c1ccco1	111488306	343754726	/nfs/dbraw/zinc/75/47/26/343754726.db2.gz	GRBKWAXRYIITKG-QQOOZTEWSA-N	0	0	182.222	2.876	40	30		AFEBRN
C#Cc1ccc(-c2ccncc2)cc1	113198817	343757269	/nfs/dbraw/zinc/75/72/69/343757269.db2.gz	SRTDAMGILHTMNG-UHFFFAOYSA-N	0	0	179.222	2.730	40	30		AFEBRN
Cc1cc(C)c(C(=O)CC#N)cc1C	113704493	343759955	/nfs/dbraw/zinc/75/99/55/343759955.db2.gz	FWFRDPVPYUWIOG-UHFFFAOYSA-N	0	0	187.242	2.708	40	30		AFEBRN
C=CCC(CC=C)(CC=C)C(=O)OC	115965812	343767628	/nfs/dbraw/zinc/76/76/28/343767628.db2.gz	IDHIOZIGZKWKQW-UHFFFAOYSA-N	0	0	194.274	2.874	40	30		AFEBRN
N#Cc1cc(-c2ccccc2F)ccn1	117572643	343772868	/nfs/dbraw/zinc/77/28/68/343772868.db2.gz	FXPJTTSTXIPUKL-UHFFFAOYSA-N	0	0	198.200	2.759	40	30		AFEBRN
C=C(Br)C(C)C	136709527	343981947	/nfs/dbraw/zinc/98/19/47/343981947.db2.gz	URVWKTROBMKSAQ-UHFFFAOYSA-N	0	0	149.031	2.551	40	30		AFEBRN
C/C(=N\[S@](=O)C(C)(C)C)C(C)C	136724706	343982087	/nfs/dbraw/zinc/98/20/87/343982087.db2.gz	RDYKYUUGTHUYHS-OANVXVOSSA-N	0	0	189.324	2.566	40	30		AFEBRN
N#CC1(Cc2ccc(F)cc2)CC1	138155251	343988567	/nfs/dbraw/zinc/98/85/67/343988567.db2.gz	QOZZKSUKQKMALD-UHFFFAOYSA-N	0	0	175.206	2.672	40	30		AFEBRN
CCOc1ccc(/C=N/O)cc1Cl	140677675	344000945	/nfs/dbraw/zinc/00/09/45/344000945.db2.gz	RMBWZHVQEJRCLS-IZZDOVSWSA-N	0	0	199.637	2.547	40	30		AFEBRN
CC(Cl)N=Nc1ccccc1	142225583	344010720	/nfs/dbraw/zinc/01/07/20/344010720.db2.gz	CQLRNMNQWLWUKA-YFHOEESVSA-N	0	0	168.627	2.671	40	30		AFEBRN
N#CC1(Cc2ccccc2)CC1	142623921	344013276	/nfs/dbraw/zinc/01/32/76/344013276.db2.gz	RVLXQVFSQVDAJR-UHFFFAOYSA-N	0	0	157.216	2.533	40	30		AFEBRN
C=C(C)c1cccc(F)c1[N+](=O)[O-]	142787937	344014809	/nfs/dbraw/zinc/01/48/09/344014809.db2.gz	NHXKNRRHRGLXAD-UHFFFAOYSA-N	0	0	181.166	2.767	40	30		AFEBRN
C/C(=N/O)[C@@H]1C[C@@H]1c1ccccc1	143135490	344017139	/nfs/dbraw/zinc/01/71/39/344017139.db2.gz	NIHVGWBWZROMQR-JNBVNVQXSA-N	0	0	175.231	2.640	40	30		AFEBRN
C/C(=N/O)[C@H]1C[C@@H]1c1ccccc1	143135879	344017373	/nfs/dbraw/zinc/01/73/73/344017373.db2.gz	NIHVGWBWZROMQR-HPPFBBELSA-N	0	0	175.231	2.640	40	30		AFEBRN
Cc1nc2ccccc2c(C)c1C#N	144928240	344030459	/nfs/dbraw/zinc/03/04/59/344030459.db2.gz	JZXHHINBTCEDDJ-UHFFFAOYSA-N	0	0	182.226	2.723	40	30		AFEBRN
Cc1ccc(CC2(C#N)CC2)cc1	148177843	344050215	/nfs/dbraw/zinc/05/02/15/344050215.db2.gz	QBTGWJVZMQYRDE-UHFFFAOYSA-N	0	0	171.243	2.841	40	30		AFEBRN
Cc1cc(C(C)(C)C)ncc1C#N	169171947	344347756	/nfs/dbraw/zinc/34/77/56/344347756.db2.gz	AALSACTXRRHVGH-UHFFFAOYSA-N	0	0	174.247	2.559	40	30		AFEBRN
N#CC1(c2cc(F)c(F)c(F)c2)CC1	199541307	344361267	/nfs/dbraw/zinc/36/12/67/344361267.db2.gz	FZGWQWNAILKQFO-UHFFFAOYSA-N	0	0	197.159	2.659	40	30		AFEBRN
Cc1cccnc1C#C[Si](C)(C)C	199558688	344361298	/nfs/dbraw/zinc/36/12/98/344361298.db2.gz	CXFLJSXMDWSJSE-UHFFFAOYSA-N	0	0	189.334	2.619	40	30		AFEBRN
N#CC1(c2cc(F)c(F)cc2F)CC1	199538601	344361360	/nfs/dbraw/zinc/36/13/60/344361360.db2.gz	ICMSCMJBDVYFIY-UHFFFAOYSA-N	0	0	197.159	2.659	40	30		AFEBRN
N#C[C@@H]1C[C@H]1c1ccc(F)c(F)c1	205317444	344371091	/nfs/dbraw/zinc/37/10/91/344371091.db2.gz	FQPDRPKWHJKGFR-YUMQZZPRSA-N	0	0	179.169	2.592	40	30		AFEBRN
CCCCn1c(C)cc(C#N)c1C	217935276	344408045	/nfs/dbraw/zinc/40/80/45/344408045.db2.gz	CITASRAJLKZCDY-UHFFFAOYSA-N	0	0	176.263	2.777	40	30		AFEBRN
Cc1cc(C#N)c(C)n1C(C)(C)C	217935148	344408068	/nfs/dbraw/zinc/40/80/68/344408068.db2.gz	GFWXPDHRZQOWEK-UHFFFAOYSA-N	0	0	176.263	2.732	40	30		AFEBRN
Cc1cc(C#N)c(C)n1CC(C)C	217935460	344408094	/nfs/dbraw/zinc/40/80/94/344408094.db2.gz	UCQIENATMSYSGT-UHFFFAOYSA-N	0	0	176.263	2.633	40	30		AFEBRN
CC(C)c1cc(C#N)c2n1CCCC2	218298236	344411394	/nfs/dbraw/zinc/41/13/94/344411394.db2.gz	OETATOBXXPYWSV-UHFFFAOYSA-N	0	0	188.274	2.819	40	30		AFEBRN
CCc1ccccc1[C@@H]1C[C@@H]1C#N	218684937	344414755	/nfs/dbraw/zinc/41/47/55/344414755.db2.gz	FIPSSNQYXHQMJO-ZYHUDNBSSA-N	0	0	171.243	2.876	40	30		AFEBRN
CCc1ccccc1[C@H]1C[C@@H]1C#N	218685015	344414957	/nfs/dbraw/zinc/41/49/57/344414957.db2.gz	FIPSSNQYXHQMJO-PWSUYJOCSA-N	0	0	171.243	2.876	40	30		AFEBRN
CC(C)c1ccnc(Cl)c1C#N	218977567	344418778	/nfs/dbraw/zinc/41/87/78/344418778.db2.gz	QCRJDNPWEPEYHV-UHFFFAOYSA-N	0	0	180.638	2.730	40	30		AFEBRN
Cc1cccc(C#N)c1OCC(C)C	221134055	344438142	/nfs/dbraw/zinc/43/81/42/344438142.db2.gz	PEECAZXNMWTXPV-UHFFFAOYSA-N	0	0	189.258	2.902	40	30		AFEBRN
CCc1ccccc1-n1cccc1C#N	223733208	344462347	/nfs/dbraw/zinc/46/23/47/344462347.db2.gz	DDPYCWNIHQUISN-UHFFFAOYSA-N	0	0	196.253	2.911	40	30		AFEBRN
Cc1ccc(C)c(-n2cccc2C#N)c1	223723837	344462526	/nfs/dbraw/zinc/46/25/26/344462526.db2.gz	CRSPCJWTJQLAOB-UHFFFAOYSA-N	0	0	196.253	2.966	40	30		AFEBRN
C[C@H](c1ccccc1)n1ccc(C#N)c1	223722219	344462549	/nfs/dbraw/zinc/46/25/49/344462549.db2.gz	MLCCOSJJQREZCV-LLVKDONJSA-N	0	0	196.253	2.969	40	30		AFEBRN
Cc1ccc(-n2cccc2C#N)cc1C	223724501	344462684	/nfs/dbraw/zinc/46/26/84/344462684.db2.gz	BBTFJVMPWHZLAD-UHFFFAOYSA-N	0	0	196.253	2.966	40	30		AFEBRN
Cc1cccc(C)c1-n1ccc(C#N)c1	223724173	344462722	/nfs/dbraw/zinc/46/27/22/344462722.db2.gz	WELDCFMRBOFSSM-UHFFFAOYSA-N	0	0	196.253	2.966	40	30		AFEBRN
CCc1ccc(-n2cccc2C#N)cc1	223733508	344462760	/nfs/dbraw/zinc/46/27/60/344462760.db2.gz	NSJROXHWIKKYID-UHFFFAOYSA-N	0	0	196.253	2.911	40	30		AFEBRN
Cc1ccc(-n2cccc2C#N)c(C)c1	223723513	344462849	/nfs/dbraw/zinc/46/28/49/344462849.db2.gz	LOXAUSOCROSBEM-UHFFFAOYSA-N	0	0	196.253	2.966	40	30		AFEBRN
Cc1ccccc1-n1cc(C#N)cc1C	223751169	344463152	/nfs/dbraw/zinc/46/31/52/344463152.db2.gz	LQDYPZFSHGMZGA-UHFFFAOYSA-N	0	0	196.253	2.966	40	30		AFEBRN
Cc1cc(C#N)cn1C1CCCC1	223750219	344463160	/nfs/dbraw/zinc/46/31/60/344463160.db2.gz	HLMFNJJQLIGVIR-UHFFFAOYSA-N	0	0	174.247	2.783	40	30		AFEBRN
Cc1ccc(C#N)n1-c1ccccc1	223747035	344463282	/nfs/dbraw/zinc/46/32/82/344463282.db2.gz	IHAAUENUBDFNEA-UHFFFAOYSA-N	0	0	182.226	2.657	40	30		AFEBRN
Cc1cccc(C#N)c1OC(C)C	225286567	344479488	/nfs/dbraw/zinc/47/94/88/344479488.db2.gz	BBFZCYBCUSMCCP-UHFFFAOYSA-N	0	0	175.231	2.654	40	30		AFEBRN
C[C@@H]1C(C)(C)[C@@H]2CC[C@@]1(C=O)C2	225617556	344483428	/nfs/dbraw/zinc/48/34/28/344483428.db2.gz	HGRCOULILYZONE-KKZNHRDASA-N	0	0	166.264	2.648	40	30		AFEBRN
C[C@H]1C(C)(C)[C@@H]2CC[C@@]1(C=O)C2	225617588	344483636	/nfs/dbraw/zinc/48/36/36/344483636.db2.gz	HGRCOULILYZONE-NGZCFLSTSA-N	0	0	166.264	2.648	40	30		AFEBRN
Cc1nc(C#N)c2ccccc2c1C	225747422	344486033	/nfs/dbraw/zinc/48/60/33/344486033.db2.gz	WOSINFGZTRUJDO-UHFFFAOYSA-N	0	0	182.226	2.723	40	30		AFEBRN
CCc1ccc(C#N)n1C(C)C	226022244	344490141	/nfs/dbraw/zinc/49/01/41/344490141.db2.gz	YIEBKNFXCNJFAG-UHFFFAOYSA-N	0	0	162.236	2.503	40	30		AFEBRN
CCc1ccc(C#N)n1[C@H](C)CC	226022066	344490296	/nfs/dbraw/zinc/49/02/96/344490296.db2.gz	QYCHJKGGMZAEHN-SECBINFHSA-N	0	0	176.263	2.893	40	30		AFEBRN
CCc1ccc(C#N)n1[C@@H](C)CC	226022053	344490311	/nfs/dbraw/zinc/49/03/11/344490311.db2.gz	QYCHJKGGMZAEHN-VIFPVBQESA-N	0	0	176.263	2.893	40	30		AFEBRN
CCc1ccc(C#N)n1CC(C)C	226021957	344490479	/nfs/dbraw/zinc/49/04/79/344490479.db2.gz	LURZVVXEKTVXIM-UHFFFAOYSA-N	0	0	176.263	2.578	40	30		AFEBRN
Cc1cccn1Cc1ccccc1C#N	226032416	344490655	/nfs/dbraw/zinc/49/06/55/344490655.db2.gz	XPRIHQBMPDGIJW-UHFFFAOYSA-N	0	0	196.253	2.717	40	30		AFEBRN
CCn1c(C#N)ccc1CCC(C)C	226024583	344490829	/nfs/dbraw/zinc/49/08/29/344490829.db2.gz	ORIXQSNZFUVJKV-UHFFFAOYSA-N	0	0	190.290	2.968	40	30		AFEBRN
C=C(C)c1ccc(C)c(O)c1C#N	230508419	344637209	/nfs/dbraw/zinc/63/72/09/344637209.db2.gz	RPOHYVPZGACNDF-UHFFFAOYSA-N	0	0	173.215	2.605	40	30		AFEBRN
COc1cc(C#N)ccc1C(F)F	238466129	344807882	/nfs/dbraw/zinc/80/78/82/344807882.db2.gz	UTSBPRCAXKYORY-UHFFFAOYSA-N	0	0	183.157	2.504	40	30		AFEBRN
Cc1cc(-c2cccc(C#N)c2)no1	238532605	344811190	/nfs/dbraw/zinc/81/11/90/344811190.db2.gz	OCVXTGIMULXXNV-UHFFFAOYSA-N	0	0	184.198	2.522	40	30	in-vitro	AFEBRN
Cc1cc(-c2ccccc2C#N)no1	238533784	344811420	/nfs/dbraw/zinc/81/14/20/344811420.db2.gz	JALXDHRORCXWFG-UHFFFAOYSA-N	0	0	184.198	2.522	40	30	in-vitro	AFEBRN
N#Cc1ccc(C(F)F)nc1Cl	238694986	344819786	/nfs/dbraw/zinc/81/97/86/344819786.db2.gz	JUBLOUILPONADW-UHFFFAOYSA-N	0	0	188.564	2.544	40	30		AFEBRN
N#Cc1cc(F)ccc1C(F)F	238699708	344820275	/nfs/dbraw/zinc/82/02/75/344820275.db2.gz	FOQJQOXJOLVNJT-UHFFFAOYSA-N	0	0	171.121	2.635	40	30		AFEBRN
CCC1CC(C#N)(C(F)F)C1	252487991	344899912	/nfs/dbraw/zinc/89/99/12/344899912.db2.gz	IGLSAAAYUXWWLZ-UHFFFAOYSA-N	0	0	159.179	2.581	40	30		AFEBRN
Cc1ccc2cc(CCC#N)cnc2c1	256052569	344939220	/nfs/dbraw/zinc/93/92/20/344939220.db2.gz	NVXUAKVPOHYEDH-UHFFFAOYSA-N	0	0	196.253	2.999	40	30		AFEBRN
N#Cc1ccc(C2CCC2)[nH]c1=S	256055088	344940450	/nfs/dbraw/zinc/94/04/50/344940450.db2.gz	ZCJVLUUGMCTGHL-UHFFFAOYSA-N	0	0	190.271	2.883	40	30		AFEBRN
CC[C@](C)(C#N)N=N[C@@](C)(C#N)CC	257350904	344941359	/nfs/dbraw/zinc/94/13/59/344941359.db2.gz	AVTLBBWTUPQRAY-NXEZZACHSA-N	0	0	192.266	2.823	40	30		AFEBRN
N#Cc1cnccc1Nc1ccccc1	259735538	344950677	/nfs/dbraw/zinc/95/06/77/344950677.db2.gz	OGEXCOXQEBSURH-UHFFFAOYSA-N	0	0	195.225	2.697	40	30		AFEBRN
N#Cc1ccc2[nH]cc(C(F)F)c2c1	260537658	344953549	/nfs/dbraw/zinc/95/35/49/344953549.db2.gz	WTOFGOYTGGJRGU-UHFFFAOYSA-N	0	0	192.168	2.977	40	30		AFEBRN
N#Cc1ccc(C(F)F)s1	260945984	344953911	/nfs/dbraw/zinc/95/39/11/344953911.db2.gz	FVUKKPNQCSEELB-UHFFFAOYSA-N	0	0	159.160	2.557	40	30		AFEBRN
N#CC1(Cc2cccc(F)c2F)CC1	306465297	345326290	/nfs/dbraw/zinc/32/62/90/345326290.db2.gz	BDIXAISAIKLEHJ-UHFFFAOYSA-N	0	0	193.196	2.811	40	30		AFEBRN
Cc1cc(Cl)cc(F)c1C#N	306906875	345694101	/nfs/dbraw/zinc/69/41/01/345694101.db2.gz	DANFQUYARGFMOD-UHFFFAOYSA-N	0	0	169.586	2.659	40	30		AFEBRN
C=C(Br)[C@@H](C)CC	307392324	346013014	/nfs/dbraw/zinc/01/30/14/346013014.db2.gz	YELMJVXFEYGDJF-YFKPBYRVSA-N	0	0	163.058	2.941	40	30		AFEBRN
C=C(Br)[C@H](C)CC	307392323	346013225	/nfs/dbraw/zinc/01/32/25/346013225.db2.gz	YELMJVXFEYGDJF-RXMQYKEDSA-N	0	0	163.058	2.941	40	30		AFEBRN
N#CC1(Cc2cc(F)cc(F)c2)CC1	307616675	346149886	/nfs/dbraw/zinc/14/98/86/346149886.db2.gz	TZHFDYOCLIAYFP-UHFFFAOYSA-N	0	0	193.196	2.811	40	30		AFEBRN
FC(F)/C=N\Cc1ccccc1	379337355	346502270	/nfs/dbraw/zinc/50/22/70/346502270.db2.gz	WSTZSPXXAOOKKY-GHXNOFRVSA-N	0	0	169.174	2.523	40	30		AFEBRN
C=C(C)OCCc1scnc1C	584577071	346718792	/nfs/dbraw/zinc/71/87/92/346718792.db2.gz	HVUHKXAWJNHQGJ-UHFFFAOYSA-N	0	0	183.276	2.544	40	30		AFEBRN
C[C@@H]1Cc2c(C#N)ccc(Cl)c2O1	616567719	347095155	/nfs/dbraw/zinc/09/51/55/347095155.db2.gz	WZEQEPOUBXBEEG-ZCFIWIBFSA-N	0	0	193.633	2.535	40	30		AFEBRN
C=C(C)c1cccc(Cl)c1N	616567856	347095169	/nfs/dbraw/zinc/09/51/69/347095169.db2.gz	NYMNGKBJJRMAJT-UHFFFAOYSA-N	0	0	167.639	2.955	40	30		AFEBRN
C[C@H]1Cc2c(C#N)ccc(Cl)c2O1	616567717	347095208	/nfs/dbraw/zinc/09/52/08/347095208.db2.gz	WZEQEPOUBXBEEG-LURJTMIESA-N	0	0	193.633	2.535	40	30		AFEBRN
Cc1cccc(N=NC(C)C)c1	337305	351276343	/nfs/dbraw/zinc/27/63/43/351276343.db2.gz	YCLSWQHUMNJYPQ-UHFFFAOYSA-N	0	0	162.236	2.803	40	30		AFEBRN
Oc1ccc(/C=N/c2cccnc2)cc1	431853	351280261	/nfs/dbraw/zinc/28/02/61/351280261.db2.gz	HUTAHNQWKMSIDM-RIYZIHGNSA-N	0	0	198.225	2.538	40	30		AFEBRN
C[C@@H]1C=CC[C@@](C)(C#N)C1	1569017	351287593	/nfs/dbraw/zinc/28/75/93/351287593.db2.gz	BFXRUJXGHHYJAB-RKDXNWHRSA-N	0	0	135.210	2.502	40	30		AFEBRN
c1ccc([C@@]23CCCC[C@@H]2O3)cc1	1585358	351288288	/nfs/dbraw/zinc/28/82/88/351288288.db2.gz	DUDYJVLITCQGCP-RYUDHWBXSA-N	0	0	174.243	2.855	40	30		AFEBRN
c1ccc([C@]23CCCC[C@H]2O3)cc1	1585355	351288575	/nfs/dbraw/zinc/28/85/75/351288575.db2.gz	DUDYJVLITCQGCP-VXGBXAGGSA-N	0	0	174.243	2.855	40	30		AFEBRN
c1ccc(C[C@@]23CCCC[C@@H]2O3)cc1	1646265	351291482	/nfs/dbraw/zinc/29/14/82/351291482.db2.gz	UYTMWSPGDHTXIO-STQMWFEESA-N	0	0	188.270	2.941	40	30		AFEBRN
CCCCCCCCOC[C@H]1CO1	2168977	351304050	/nfs/dbraw/zinc/30/40/50/351304050.db2.gz	HRWYHCYGVIJOEC-NSHDSACASA-N	0	0	186.295	2.762	40	30		AFEBRN
c1ccc2cc3c(cc2c1)C[C@@H]1O[C@@H]1C3	2570102	351312383	/nfs/dbraw/zinc/31/23/83/351312383.db2.gz	VYFQNEPGUNYZJV-OKILXGFUSA-N	0	0	196.249	2.706	40	30		AFEBRN
CC1=CC(=O)[C@]2(C)[C@@H](C)[C@H](C)[C@@]12C	4530503	351330291	/nfs/dbraw/zinc/33/02/91/351330291.db2.gz	WBZGVUGBGNGWMQ-XPXLGCRWSA-N	0	0	178.275	2.814	40	30		AFEBRN
C=C[C@@H]1CC[C@H](C=C)O[C@H]1C	4582688	351330608	/nfs/dbraw/zinc/33/06/08/351330608.db2.gz	MZKLBPGOWLRPRG-AEJSXWLSSA-N	0	0	152.237	2.542	40	30		AFEBRN
C=CCO[C@H]1C[C@H]2C[C@@H]1[C@H]1CC=C[C@@H]12	4582296	351330746	/nfs/dbraw/zinc/33/07/46/351330746.db2.gz	CJBBUKCSNYALMD-LBELIVKGSA-N	0	0	190.286	2.790	40	30		AFEBRN
C[C@@H]1[C@H]2C[C@H](C/C2=N\O)C1(C)C	4837618	351334489	/nfs/dbraw/zinc/33/44/89/351334489.db2.gz	HHZVCCHVDIVHOG-FSWZDCMNSA-N	0	0	167.252	2.519	40	30		AFEBRN
CC[C@@H](C#N)[C@@H]1C=CCCC1	5080616	351337990	/nfs/dbraw/zinc/33/79/90/351337990.db2.gz	SSGJUMZBGPZEFP-VHSXEESVSA-N	0	0	149.237	2.892	40	30		AFEBRN
CC1(C)CC(=O)C=C(NC(C)(C)C)C1	5114505	351338038	/nfs/dbraw/zinc/33/80/38/351338038.db2.gz	KVPZZJLYVGRSMH-UHFFFAOYSA-N	0	0	195.306	2.648	40	30		AFEBRN
C=C(C)CC#CC(C)(C)OCCC#N	5377670	351342571	/nfs/dbraw/zinc/34/25/71/351342571.db2.gz	XWFSIXHRJHVNEE-UHFFFAOYSA-N	0	0	191.274	2.665	40	30		AFEBRN
c1ccc(N=NC2CCCCC2)nc1	5391134	351343676	/nfs/dbraw/zinc/34/36/76/351343676.db2.gz	LMWJFGMZQSQWBD-UHFFFAOYSA-N	0	0	189.262	2.814	40	30		AFEBRN
ON=C1CCCCC(=NO)CCCC1	5839955	351347693	/nfs/dbraw/zinc/34/76/93/351347693.db2.gz	FAAQAPSKAZPOPL-UHFFFAOYSA-N	0	0	198.266	2.781	40	30		AFEBRN
CCOc1ccc(Cl)cc1C#N	6351476	351351358	/nfs/dbraw/zinc/35/13/58/351351358.db2.gz	KORASMZLPOQMME-UHFFFAOYSA-N	0	0	181.622	2.610	40	30		AFEBRN
CC(C)/C(=N/O)c1ccccc1	12341215	351363642	/nfs/dbraw/zinc/36/36/42/351363642.db2.gz	XGGRPWHGTGIDPM-KHPPLWFESA-N	0	0	163.220	2.521	40	30		AFEBRN
Cc1nn([C@@H](C)CC#N)c(C)c1Cl	12395749	351365658	/nfs/dbraw/zinc/36/56/58/351365658.db2.gz	WBXFTHQHGTWECS-LURJTMIESA-N	0	0	197.669	2.628	40	30		AFEBRN
Oc1ccc(/N=C\c2ccccn2)cc1	12495627	351366467	/nfs/dbraw/zinc/36/64/67/351366467.db2.gz	PSDWBAGYSGABTO-ZROIWOOFSA-N	0	0	198.225	2.538	40	30		AFEBRN
C/C=C\C#CC#C/C=C\c1ccco1	13374165	351368401	/nfs/dbraw/zinc/36/84/01/351368401.db2.gz	GRBKWAXRYIITKG-QDXRXGFHSA-N	0	0	182.222	2.876	40	30		AFEBRN
Oc1ccccc1/C=N/c1cccnc1	16932165	351379717	/nfs/dbraw/zinc/37/97/17/351379717.db2.gz	RJMOGSGZQSAJDH-RIYZIHGNSA-N	0	0	198.225	2.538	40	30		AFEBRN
C[C@@H]1CCCC(C)(C)/C1=N\O	17161827	351382848	/nfs/dbraw/zinc/38/28/48/351382848.db2.gz	JNPJIYNFMFLRKN-JAGWFPCYSA-N	0	0	155.241	2.663	40	30		AFEBRN
[N-]=[N+]=Nc1cc(=O)oc2ccccc12	17219779	351382974	/nfs/dbraw/zinc/38/29/74/351382974.db2.gz	IUICMSYHSPWQPN-UHFFFAOYSA-N	0	0	187.158	2.735	40	30	in-vitro	AFEBRN
CC(C)(S)c1ccccc1	21986357	351410001	/nfs/dbraw/zinc/41/00/01/351410001.db2.gz	WBDRVMIJNFZLMN-UHFFFAOYSA-N	0	0	152.262	2.852	40	30	in-vitro	AFEBRN
CCOc1cc(C#N)ccc1Cl	28278374	351421332	/nfs/dbraw/zinc/42/13/32/351421332.db2.gz	QHLPDFBWMVECAN-UHFFFAOYSA-N	0	0	181.622	2.610	40	30		AFEBRN
CCCCC#Cc1ccccc1N	34479376	351441813	/nfs/dbraw/zinc/44/18/13/351441813.db2.gz	CSNXIDADBPPXAP-UHFFFAOYSA-N	0	0	173.259	2.811	40	30		AFEBRN
CCOc1c(C)cc(C)cc1C#N	36199442	351455714	/nfs/dbraw/zinc/45/57/14/351455714.db2.gz	RLUICIXDBKQGJW-UHFFFAOYSA-N	0	0	175.231	2.574	40	30		AFEBRN
CC(C)C/N=C/c1cccs1	38616095	351483522	/nfs/dbraw/zinc/48/35/22/351483522.db2.gz	ZIASKGNEMKVMNA-JXMROGBWSA-N	0	0	167.277	2.823	40	30		AFEBRN
c1ccc2c(O[C@@H]3CO3)cccc2c1	38879836	351484120	/nfs/dbraw/zinc/48/41/20/351484120.db2.gz	AYDZZJIKFKEFEI-GFCCVEGCSA-N	0	0	186.210	2.575	40	30		AFEBRN
c1ccc2c(O[C@H]3CO3)cccc2c1	38879838	351484246	/nfs/dbraw/zinc/48/42/46/351484246.db2.gz	AYDZZJIKFKEFEI-LBPRGKRZSA-N	0	0	186.210	2.575	40	30		AFEBRN
Cc1ccc(Cl)c(CC=O)c1F	43502217	351529445	/nfs/dbraw/zinc/52/94/45/351529445.db2.gz	MGPNWSNUKDKEBZ-UHFFFAOYSA-N	0	0	186.613	2.529	40	30		AFEBRN
CC(C)COc1ccccc1/C=N/O	48513596	351547581	/nfs/dbraw/zinc/54/75/81/351547581.db2.gz	ZQMSJOBUEHNGFA-KPKJPENVSA-N	0	0	193.246	2.530	40	30		AFEBRN
CCOc1ccc(CCS)cc1	58520088	351581072	/nfs/dbraw/zinc/58/10/72/351581072.db2.gz	PILBAYHYIHAEOI-UHFFFAOYSA-N	0	0	182.288	2.558	40	30		AFEBRN
CCOc1cc(C#N)c2ccccc2n1	68796487	351595958	/nfs/dbraw/zinc/59/59/58/351595958.db2.gz	IIEWEOBJLYFZEH-UHFFFAOYSA-N	0	0	198.225	2.505	40	30		AFEBRN
O=C[C@H]1C[C@H]1c1ccccc1Cl	75422242	351624280	/nfs/dbraw/zinc/62/42/80/351624280.db2.gz	AVPGUMBHRUQWET-VXNVDRBHSA-N	0	0	180.634	2.642	40	30		AFEBRN
O=C[C@@H]1C[C@H]1c1ccccc1Cl	75422244	351624288	/nfs/dbraw/zinc/62/42/88/351624288.db2.gz	AVPGUMBHRUQWET-IONNQARKSA-N	0	0	180.634	2.642	40	30		AFEBRN
O=C[C@@H]1C[C@@H]1c1ccccc1Cl	75422245	351624307	/nfs/dbraw/zinc/62/43/07/351624307.db2.gz	AVPGUMBHRUQWET-CBAPKCEASA-N	0	0	180.634	2.642	40	30		AFEBRN
O=C[C@H]1C[C@@H]1c1ccccc1Cl	75422243	351624326	/nfs/dbraw/zinc/62/43/26/351624326.db2.gz	AVPGUMBHRUQWET-APPZFPTMSA-N	0	0	180.634	2.642	40	30		AFEBRN
[N-]=[N+]=Nc1ccc2n[nH]cc2c1	89157371	351662269	/nfs/dbraw/zinc/66/22/69/351662269.db2.gz	LYOBLOSSFBVVFY-UHFFFAOYSA-N	0	0	159.152	2.505	40	30		AFEBRN
C[C@@](F)(C#N)C1CCCCC1	95611805	351670457	/nfs/dbraw/zinc/67/04/57/351670457.db2.gz	YWUADQQHXGJQMF-SECBINFHSA-N	0	0	155.216	2.818	40	30		AFEBRN
CCOc1ccc([C@@](C)(F)C#N)cc1	95611828	351670971	/nfs/dbraw/zinc/67/09/71/351670971.db2.gz	COSHOKYWCMZHKO-NSHDSACASA-N	0	0	193.221	2.794	40	30		AFEBRN
CCOc1ccc([C@](C)(F)C#N)cc1	95611827	351671135	/nfs/dbraw/zinc/67/11/35/351671135.db2.gz	COSHOKYWCMZHKO-LLVKDONJSA-N	0	0	193.221	2.794	40	30		AFEBRN
CCOc1cccc(CCS)c1	95729317	351672941	/nfs/dbraw/zinc/67/29/41/351672941.db2.gz	PXFZWOTXFNKYPR-UHFFFAOYSA-N	0	0	182.288	2.558	40	30		AFEBRN
Oc1ccccc1/C=N\c1ccccn1	96298826	351679570	/nfs/dbraw/zinc/67/95/70/351679570.db2.gz	DYOIUODXXXAPDU-ZROIWOOFSA-N	0	0	198.225	2.538	40	30		AFEBRN
CC(C)CC1(C=O)CC(C)C1	96509238	351680533	/nfs/dbraw/zinc/68/05/33/351680533.db2.gz	QGROEIHPUFGJDK-UHFFFAOYSA-N	0	0	154.253	2.648	40	30		AFEBRN
CCOc1cc(C)cc(C)c1C#N	96526159	351682568	/nfs/dbraw/zinc/68/25/68/351682568.db2.gz	AAVYHUQDSXYPRM-UHFFFAOYSA-N	0	0	175.231	2.574	40	30		AFEBRN
O=C[C@@H]1C[C@@H]1c1ccc(Cl)c(F)c1	96530107	351683023	/nfs/dbraw/zinc/68/30/23/351683023.db2.gz	FXXJAPHHJGRRLW-JGVFFNPUSA-N	0	0	198.624	2.782	40	30		AFEBRN
O=C[C@H]1C[C@@H]1c1ccc(Cl)c(F)c1	96530103	351683569	/nfs/dbraw/zinc/68/35/69/351683569.db2.gz	FXXJAPHHJGRRLW-HTQZYQBOSA-N	0	0	198.624	2.782	40	30		AFEBRN
Oc1ccc(/N=C/c2ccco2)cc1	100056988	351688759	/nfs/dbraw/zinc/68/87/59/351688759.db2.gz	OQKBHMCXTJSDLH-XYOKQWHBSA-N	0	0	187.198	2.736	40	30		AFEBRN
CCOc1ccc(Cl)cc1/C=N\O	100250110	351693533	/nfs/dbraw/zinc/69/35/33/351693533.db2.gz	SZQSNXQHMPOTLI-WDZFZDKYSA-N	0	0	199.637	2.547	40	30		AFEBRN
C=C1[C@H]2C=C[C@@H]3C(=C)[C@H]4C=C[C@H]1C4C23	101003078	351702994	/nfs/dbraw/zinc/70/29/94/351702994.db2.gz	PNYMXTCUMGDHQQ-XICYGGIUSA-N	0	0	182.266	2.963	40	30		AFEBRN
Oc1ccccc1/C=N\c1cccnc1	101538723	351705338	/nfs/dbraw/zinc/70/53/38/351705338.db2.gz	RJMOGSGZQSAJDH-ZSOIEALJSA-N	0	0	198.225	2.538	40	30		AFEBRN
C[C@@H]1CCCC(C)(C)/C1=N/O	104259479	351711374	/nfs/dbraw/zinc/71/13/74/351711374.db2.gz	JNPJIYNFMFLRKN-PLVWVKTPSA-N	0	0	155.241	2.663	40	30		AFEBRN
CCOc1c(C)cc(Cl)cc1C#N	107839974	351720062	/nfs/dbraw/zinc/72/00/62/351720062.db2.gz	SABFLBXXDFYBSB-UHFFFAOYSA-N	0	0	195.649	2.919	40	30		AFEBRN
CCOc1ccc(/C=N\O)cc1Cl	107731502	351720081	/nfs/dbraw/zinc/72/00/81/351720081.db2.gz	RMBWZHVQEJRCLS-WDZFZDKYSA-N	0	0	199.637	2.547	40	30		AFEBRN
C#Cc1ccc(F)c(Br)c1	130597424	351735097	/nfs/dbraw/zinc/73/50/97/351735097.db2.gz	KJBQVKKHGKJMBQ-UHFFFAOYSA-N	0	0	199.022	2.570	40	30		AFEBRN
CC[C@@H](C)n1c(C)cc(C#N)c1C	223696677	351795369	/nfs/dbraw/zinc/79/53/69/351795369.db2.gz	ZZNPZSPZPRGHMG-MRVPVSSYSA-N	0	0	176.263	2.948	40	30		AFEBRN
CCOc1c(Cl)cc(F)cc1C#N	225285088	351798111	/nfs/dbraw/zinc/79/81/11/351798111.db2.gz	QTBXHTAJXMDULZ-UHFFFAOYSA-N	0	0	199.612	2.749	40	30		AFEBRN
CC[C@@H](C)n1c(C#N)cc(N)c1Cl	225889940	351800541	/nfs/dbraw/zinc/80/05/41/351800541.db2.gz	SRGFGEWVDDDMNW-ZCFIWIBFSA-N	0	0	197.669	2.566	40	30		AFEBRN
Cc1csc(C#C[Si](C)(C)C)n1	231469807	351812364	/nfs/dbraw/zinc/81/23/64/351812364.db2.gz	DJVMNCQGQCKMAB-UHFFFAOYSA-N	0	0	195.363	2.680	40	30		AFEBRN
CC(=NO)c1ccc(Cl)cc1	252402136	351837921	/nfs/dbraw/zinc/83/79/21/351837921.db2.gz	KAXTWDXRCMICEQ-UHFFFAOYSA-N	0	0	169.611	2.538	40	30		AFEBRN
CCC(C[C@@H](C)CC)=NO	252338798	351838082	/nfs/dbraw/zinc/83/80/82/351838082.db2.gz	CBVWMGCJNPPAAR-ZETCQYMHSA-N	0	0	143.230	2.663	40	30		AFEBRN
ON=Cc1cccc(Cl)c1Cl	254624959	351847072	/nfs/dbraw/zinc/84/70/72/351847072.db2.gz	UDEADLUKAYYZNF-UHFFFAOYSA-N	0	0	190.029	2.802	40	30		AFEBRN
COc1ccccc1CC1(C#N)CC1	259053300	351868986	/nfs/dbraw/zinc/86/89/86/351868986.db2.gz	GMAHYWHJDDMVPI-UHFFFAOYSA-N	0	0	187.242	2.541	40	30		AFEBRN
N#CC(F)(F)c1ccc(F)c(F)c1	258989492	351869046	/nfs/dbraw/zinc/86/90/46/351869046.db2.gz	KYKJGOACTGYDAW-UHFFFAOYSA-N	0	0	189.111	2.580	40	30		AFEBRN
N#CC1(Cc2cccc(F)c2)CC1	258998740	351869115	/nfs/dbraw/zinc/86/91/15/351869115.db2.gz	BEMLCGLHGXRXKP-UHFFFAOYSA-N	0	0	175.206	2.672	40	30		AFEBRN
N#CC1(Cc2cc(F)ccc2F)CC1	259105384	351869835	/nfs/dbraw/zinc/86/98/35/351869835.db2.gz	KFDPTIUJKGIMRZ-UHFFFAOYSA-N	0	0	193.196	2.811	40	30		AFEBRN
N#CC1(Cc2ccc(F)c(F)c2)CC1	259114172	351869864	/nfs/dbraw/zinc/86/98/64/351869864.db2.gz	KTOVPKGZJNGTLA-UHFFFAOYSA-N	0	0	193.196	2.811	40	30		AFEBRN
N#CC1(Cc2ccccc2F)CC1	259088606	351869881	/nfs/dbraw/zinc/86/98/81/351869881.db2.gz	JADYNBGQUBLRJA-UHFFFAOYSA-N	0	0	175.206	2.672	40	30		AFEBRN
N#CC1(Cc2ccc(F)cc2F)CC1	259317503	351872757	/nfs/dbraw/zinc/87/27/57/351872757.db2.gz	XSBXQZJFIJPINS-UHFFFAOYSA-N	0	0	193.196	2.811	40	30		AFEBRN
Cc1ccc(Cl)c(F)c1C#N	261118758	351888836	/nfs/dbraw/zinc/88/88/36/351888836.db2.gz	HWIPKOXSSUTFSI-UHFFFAOYSA-N	0	0	169.586	2.659	40	30		AFEBRN
N#CC1(c2ncccc2Cl)CCC1	261243220	351890365	/nfs/dbraw/zinc/89/03/65/351890365.db2.gz	CCYKUAPIJWGHQC-UHFFFAOYSA-N	0	0	192.649	2.680	40	30		AFEBRN
Cc1n[nH]c(C)c1/N=C/c1ccccc1	408975246	352159060	/nfs/dbraw/zinc/15/90/60/352159060.db2.gz	LDQQGPMNVQHUMO-MDWZMJQESA-N	0	0	199.257	2.777	40	30		AFEBRN
Cn1cccc1/C=N/c1ccccc1	409104620	352159181	/nfs/dbraw/zinc/15/91/81/352159181.db2.gz	GBPCNHNLLVNFPS-JLHYYAGUSA-N	0	0	184.242	2.776	40	30		AFEBRN
CCn1cccc1/C=N/c1cccnc1	408932925	352159605	/nfs/dbraw/zinc/15/96/05/352159605.db2.gz	FTMYWHHQAOCPJU-GXDHUFHOSA-N	0	0	199.257	2.654	40	30		AFEBRN
C/C(=N/O)[C@@H]1C[C@H]1c1ccccc1	575423442	352199516	/nfs/dbraw/zinc/19/95/16/352199516.db2.gz	NIHVGWBWZROMQR-QGXQPGLJSA-N	0	0	175.231	2.640	40	30		AFEBRN
C#CC12CCC(CC1)C2(C)C	575423910	352199609	/nfs/dbraw/zinc/19/96/09/352199609.db2.gz	SMPPPOQHZSAKTC-UHFFFAOYSA-N	0	0	148.249	2.836	40	30		AFEBRN
C/C(=N/O)[C@H]1C[C@H]1c1ccccc1	575423435	352199682	/nfs/dbraw/zinc/19/96/82/352199682.db2.gz	NIHVGWBWZROMQR-IESZJLAKSA-N	0	0	175.231	2.640	40	30		AFEBRN
C/C(=N/O)[C@@H]1C[C@H]1c1ccc(C)cc1	575423684	352199705	/nfs/dbraw/zinc/19/97/05/352199705.db2.gz	QNNCZMJDLOXNPI-UONHYXGFSA-N	0	0	189.258	2.949	40	30		AFEBRN
C/C(=N/O)[C@@H]1C[C@@H]1c1ccc(C)cc1	575423681	352199758	/nfs/dbraw/zinc/19/97/58/352199758.db2.gz	QNNCZMJDLOXNPI-KONFJKIVSA-N	0	0	189.258	2.949	40	30		AFEBRN
C/C(=N/O)[C@H]1C[C@H]1c1ccc(C)cc1	575423689	352199805	/nfs/dbraw/zinc/19/98/05/352199805.db2.gz	QNNCZMJDLOXNPI-YFNPVVSBSA-N	0	0	189.258	2.949	40	30		AFEBRN
C/C(=N/O)[C@H]1C[C@@H]1c1ccc(C)cc1	575423682	352199817	/nfs/dbraw/zinc/19/98/17/352199817.db2.gz	QNNCZMJDLOXNPI-QJHSLEFKSA-N	0	0	189.258	2.949	40	30		AFEBRN
CC1(C)CC2(C=O)CCC1CC2	575423930	352200313	/nfs/dbraw/zinc/20/03/13/352200313.db2.gz	UOFLIZOBVQXXRW-UHFFFAOYSA-N	0	0	166.264	2.792	40	30		AFEBRN
C=Cc1ccc2[nH]c(C#N)cc2c1C	575447649	352206676	/nfs/dbraw/zinc/20/66/76/352206676.db2.gz	BZNZUWOMIDNZGS-UHFFFAOYSA-N	0	0	182.226	2.991	40	30		AFEBRN
N#Cc1csc(C(F)F)c1	575629265	352868727	/nfs/dbraw/zinc/86/87/27/352868727.db2.gz	OBEPECNLYUBLHW-UHFFFAOYSA-N	0	0	159.160	2.557	40	30		AFEBRN
C#Cc1ccc(C(F)F)c(F)c1	575629392	352869157	/nfs/dbraw/zinc/86/91/57/352869157.db2.gz	VEATUDQEOPAZAG-UHFFFAOYSA-N	0	0	170.133	2.745	40	30		AFEBRN
CC(C)CCCCCC=O	5757942	371619730	/nfs/dbraw/zinc/61/97/30/371619730.db2.gz	JRPPVSMCCSLJPL-UHFFFAOYSA-N	0	0	142.242	2.792	40	30	in-vitro	AFEBRN
CCCCOc1ccccc1C#N	5951685	371620774	/nfs/dbraw/zinc/62/07/74/371620774.db2.gz	IMAGJJUELPRODU-UHFFFAOYSA-N	0	0	175.231	2.737	40	30		AFEBRN
CC1=C[C@@H](C)[C@H](C#N)[C@@H](C)C1	1800646	375285631	/nfs/dbraw/zinc/28/56/31/375285631.db2.gz	YUSPEOWVUKLLLZ-UTLUCORTSA-N	0	0	149.237	2.748	40	30		AFEBRN
N#Cc1ccc([N+](=O)[O-])c2ccccc12	71256590	375342571	/nfs/dbraw/zinc/34/25/71/375342571.db2.gz	SNUJXDIAMQLCNX-UHFFFAOYSA-N	0	0	198.181	2.620	40	30		AFEBRN
CCCCCCCCc1nnco1	100012139	375388725	/nfs/dbraw/zinc/38/87/25/375388725.db2.gz	KNIDXDIXMCGSHX-UHFFFAOYSA-N	0	0	182.267	2.973	40	30		AFEBRN
N#Cc1cc(F)cc2c(Cl)c[nH]c12	238615005	375430210	/nfs/dbraw/zinc/43/02/10/375430210.db2.gz	XHCMYQKKLJWEMT-UHFFFAOYSA-N	0	0	194.596	2.832	40	30		AFEBRN
CSc1cc(F)c(C#N)cc1F	257998894	375434562	/nfs/dbraw/zinc/43/45/62/375434562.db2.gz	GFCWHDUFJHVJTH-UHFFFAOYSA-N	0	0	185.198	2.558	40	30		AFEBRN
O=C[C@H]1CC[C@H](C(F)(F)F)CC1	261509120	375437353	/nfs/dbraw/zinc/43/73/53/375437353.db2.gz	ZYIWAPYAQGWZJE-LJGSYFOKSA-N	0	0	180.169	2.554	40	30		AFEBRN
N#Cc1cc(F)cc(C(F)F)c1	117440206	573338017	/nfs/dbraw/zinc/33/80/17/573338017.db2.gz	NUMRZSOZZGYZDF-UHFFFAOYSA-N	0	0	171.121	2.635	40	30		AFEBRN
C/C=C/C#CC#C/C=C\c1ccco1	111488304	518508848	/nfs/dbraw/zinc/50/88/48/518508848.db2.gz	GRBKWAXRYIITKG-DFMWGIFQSA-N	0	0	182.222	2.876	40	30		AFEBRN
C=C(C)CC/C=C/C	1597080	518588844	/nfs/dbraw/zinc/58/88/44/518588844.db2.gz	LXKRFDPUBWVICN-SNAWJCMRSA-N	0	0	110.200	2.919	40	30	in-vitro	AFEBRN
C=C1[C@H]2C=C[C@@H]3C(=C)[C@@H]4C=C[C@@H]1C4C23	71785744	518669280	/nfs/dbraw/zinc/66/92/80/518669280.db2.gz	PNYMXTCUMGDHQQ-QHMRNEKISA-N	0	0	182.266	2.963	40	30		AFEBRN
CC(C)[C@@H]1CC[C@](C)(C=O)C1	1626985	519803563	/nfs/dbraw/zinc/80/35/63/519803563.db2.gz	IZQRZCDUSFMEBI-ZJUUUORDSA-N	0	0	154.253	2.648	40	30		AFEBRN
CCCCCCCCCCCNN	104396743	520016423	/nfs/dbraw/zinc/01/64/23/520016423.db2.gz	YHTQKJJDMAPMSS-UHFFFAOYSA-N	0	0	186.343	2.981	40	30		AFEBRN
CCCCCCCCCOC=O	1584020	520029152	/nfs/dbraw/zinc/02/91/52/520029152.db2.gz	MOGJOLMSQWGXPA-UHFFFAOYSA-N	0	0	172.268	2.910	40	30		AFEBRN
COc1cc(Cl)c(C)cc1CC#N	84914380	522508240	/nfs/dbraw/zinc/50/82/40/522508240.db2.gz	BMSUKJRFVMOTAE-UHFFFAOYSA-N	0	0	195.649	2.723	40	30		AFEBRN
C[Si](C)(C)C#CCOC=C1CC1	195498918	630203687	/nfs/dbraw/zinc/20/36/87/630203687.db2.gz	NPIIIYVZKHQUAW-UHFFFAOYSA-N	0	0	180.323	2.562	40	30		AFEBRN
C=CCN(CC=C)Cc1ccc(C)o1	199427549	630837100	/nfs/dbraw/zinc/83/71/00/630837100.db2.gz	ZZNLPPAUQCRQIC-UHFFFAOYSA-N	0	0	191.274	2.762	40	30		AFEBRN
Cc1cc(F)cc(C2(C#N)CC2)c1	214104706	1224217769	/nfs/dbraw/zinc/21/77/69/1224217769.db2.gz	QKRRKYJCXKSISD-UHFFFAOYSA-N	0	0	175.206	2.689	40	30		AFEBRN
N#Cc1cc(F)c2ccsc2c1	238578955	1224237291	/nfs/dbraw/zinc/23/72/91/1224237291.db2.gz	FKBVESQBUBBZFF-UHFFFAOYSA-N	0	0	177.203	2.912	40	30		AFEBRN
C[C@@]12CC[C@@H](C/C1=N\O)[C@]2(C)CC#N	253616815	1224240705	/nfs/dbraw/zinc/24/07/05/1224240705.db2.gz	FGPNWCOUEXKKAK-ZMYZCFMNSA-N	0	0	192.262	2.557	40	30		AFEBRN
C/C(=N\O)c1cc(Cl)c(C)cc1O	306803438	1224273169	/nfs/dbraw/zinc/27/31/69/1224273169.db2.gz	VUOCMVOURMNIFD-IZZDOVSWSA-N	0	0	199.637	2.552	40	30		AFEBRN
N#CC(F)(F)c1ccc(F)cc1F	131728673	526429293	/nfs/dbraw/zinc/42/92/93/526429293.db2.gz	HKNLSCHZGJOVQW-UHFFFAOYSA-N	0	0	189.111	2.580	40	30		AFEBRN
N#CCCc1ccc2ncccc2c1	104459490	526465022	/nfs/dbraw/zinc/46/50/22/526465022.db2.gz	URIQWYPFLPAUCY-UHFFFAOYSA-N	0	0	182.226	2.691	40	30		AFEBRN
N#C[C@@H]1CCCCN1c1ccccc1	95093080	526500253	/nfs/dbraw/zinc/50/02/53/526500253.db2.gz	HGRUZNGXEJJQCQ-LBPRGKRZSA-N	0	0	186.258	2.569	40	30		AFEBRN
N#C[C@H]1CCCCN1c1ccccc1	95093079	526512134	/nfs/dbraw/zinc/51/21/34/526512134.db2.gz	HGRUZNGXEJJQCQ-GFCCVEGCSA-N	0	0	186.258	2.569	40	30		AFEBRN
N#Cc1ccc2cccc(C#N)c2c1	60189658	526691937	/nfs/dbraw/zinc/69/19/37/526691937.db2.gz	UKDFNQOSXVHNCL-UHFFFAOYSA-N	0	0	178.194	2.583	40	30		AFEBRN
C=CCC#CCCCC	2579223	526984894	/nfs/dbraw/zinc/98/48/94/526984894.db2.gz	GCZWNQLPRSOVNI-UHFFFAOYSA-N	0	0	122.211	2.756	40	30		AFEBRN
C=CCCC=C(C)C	2563375	527099400	/nfs/dbraw/zinc/09/94/00/527099400.db2.gz	KUFDSEQTHICIIF-UHFFFAOYSA-N	0	0	110.200	2.919	40	30		AFEBRN
O=CCCc1ccc(F)cc1Cl	60710432	527139734	/nfs/dbraw/zinc/13/97/34/527139734.db2.gz	JXLJCXPSRHOYAZ-UHFFFAOYSA-N	0	0	186.613	2.611	40	30		AFEBRN
O=CCCc1cccc(Cl)c1F	104399785	527140023	/nfs/dbraw/zinc/14/00/23/527140023.db2.gz	FQUMQAQKUPVLLL-UHFFFAOYSA-N	0	0	186.613	2.611	40	30		AFEBRN