smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)[N-]S(=O)(=O)C1CCCC1	ZINC000086055404	700370348	/nfs/dbraw/zinc/37/03/48/700370348.db2.gz	GJLUNIOUWLCXNI-CZUORRHYSA-N	-1	0	366.483	3.060	10	30		FGEERM
Cc1c(C(=O)[O-])oc2c1C(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])CCC2	ZINC000040814927	205082325	/nfs/dbraw/zinc/08/23/25/205082325.db2.gz	JFXJODUVQGAGFU-WOJGMQOQSA-N	-1	0	374.309	3.255	10	30		FGEERM
CCOc1cc(C=Nn2c(=S)[n-]nc2C(F)F)ccc1OC(F)F	ZINC000254401026	497347644	/nfs/dbraw/zinc/34/76/44/497347644.db2.gz	UKKHUBMOBSFHKN-UHFFFAOYSA-N	-1	0	364.324	3.387	10	30		FGEERM
C#CCN1C(=O)S/C(=C\c2cc(Cl)cc(Br)c2[O-])C1=O	ZINC000096470666	700459327	/nfs/dbraw/zinc/45/93/27/700459327.db2.gz	LXXKMGFQJOTDEL-YHYXMXQVSA-N	-1	0	372.627	3.478	10	30		FGEERM
CC[C@H](C)c1ccc(S(=O)(=O)NN=C(C)c2c(O)cccc2O)cc1	ZINC000254395159	497347724	/nfs/dbraw/zinc/34/77/24/497347724.db2.gz	AXGIKPGMHPYQNP-LBPRGKRZSA-N	-1	0	362.451	3.314	10	30		FGEERM
N#Cc1cc(Oc2ccc(NC(=O)N3CCC[C@H](C(=O)[O-])C3)cc2)ccn1	ZINC000263129822	497712321	/nfs/dbraw/zinc/71/23/21/497712321.db2.gz	YBFDPHNZZTVVLP-ZDUSSCGKSA-N	-1	0	366.377	3.074	10	30		FGEERM
N#Cc1cc(Oc2ccc(NC(=O)N3CCC[C@@H](C(=O)[O-])C3)cc2)ccn1	ZINC000263129821	497712647	/nfs/dbraw/zinc/71/26/47/497712647.db2.gz	YBFDPHNZZTVVLP-CYBMUJFWSA-N	-1	0	366.377	3.074	10	30		FGEERM
N#Cc1c(SC(F)(F)F)cc(I)cc1C(=O)[O-]	ZINC000575392079	505971109	/nfs/dbraw/zinc/97/11/09/505971109.db2.gz	AUTKJTBYPFLAJX-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
C/C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C([O-])[C@H](CO)N(C)C1=O	ZINC000306147068	518565924	/nfs/dbraw/zinc/56/59/24/518565924.db2.gz	SLOQQJFOWFUUMP-DXDBEDLRSA-N	-1	0	373.493	3.021	10	30		FGEERM
CC(C)CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)c1cccc(Cl)c1)C(C)C	ZINC000048495756	695880194	/nfs/dbraw/zinc/88/01/94/695880194.db2.gz	UQIRMFMSGJIYKB-OAHLLOKOSA-N	-1	0	374.890	3.172	10	30		FGEERM
CC(C)c1ccc(C#N)c(SCC(=O)Nc2ccc(O)c(C(=O)[O-])c2)n1	ZINC000005481966	204211278	/nfs/dbraw/zinc/21/12/78/204211278.db2.gz	LFDCXGZASGHSPM-UHFFFAOYSA-N	-1	0	371.418	3.211	10	30		FGEERM
O=C([O-])c1cc(NN=Cc2cc3c(cc2[N+](=O)[O-])OCO3)ccc1Cl	ZINC000005504723	204211757	/nfs/dbraw/zinc/21/17/57/204211757.db2.gz	UFNCNPOWINEHSW-UBKPWBPPSA-N	-1	0	363.713	3.121	10	30		FGEERM
CCN(CC)c1ccc(/N=N/c2nc(C#N)c(C#N)[n-]2)c(NC(C)=O)c1	ZINC000005114762	204193220	/nfs/dbraw/zinc/19/32/20/204193220.db2.gz	AMIQZHJEWZUYNL-WCWDXBQESA-N	-1	0	350.386	3.373	10	30		FGEERM
CCCCCC/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\CC[C@H](O)C(=O)[O-])C[C@H]12	ZINC000223574474	497039848	/nfs/dbraw/zinc/03/98/48/497039848.db2.gz	JHLWYTORBVCOCO-GFLYKTAISA-N	-1	0	352.471	3.409	10	30		FGEERM
N#Cc1cc(SC(F)(F)F)cc(I)c1C(=O)[O-]	ZINC000575392679	505970897	/nfs/dbraw/zinc/97/08/97/505970897.db2.gz	MNBRLGVAOANDJP-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
N#Cc1cc(I)c(SC(F)(F)F)cc1C(=O)[O-]	ZINC000575392597	505971067	/nfs/dbraw/zinc/97/10/67/505971067.db2.gz	IZEZEYUJJWNSDK-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
N#Cc1cc(SC(F)(F)F)cc(C(=O)[O-])c1I	ZINC000575393011	505971227	/nfs/dbraw/zinc/97/12/27/505971227.db2.gz	VMCQTLDTCVIHRW-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](NC(=O)c1ccccc1C)C(C)C	ZINC000073838448	695973847	/nfs/dbraw/zinc/97/38/47/695973847.db2.gz	YRXKLVSVZXCHAT-INIZCTEOSA-N	-1	0	368.499	3.224	10	30		FGEERM
C#Cc1cccc(NC(=O)CNC(=O)c2ccc(Cl)c(Cl)c2[O-])c1	ZINC000171674497	705392196	/nfs/dbraw/zinc/39/21/96/705392196.db2.gz	GJPIYFZVSIEFBM-UHFFFAOYSA-N	-1	0	363.200	3.049	10	30		FGEERM
Cn1ccnc1C([O-])=C(C#N)C(=O)[C@@H]1C[C@H]1c1cccc(Cl)c1Cl	ZINC000246024477	713615825	/nfs/dbraw/zinc/61/58/25/713615825.db2.gz	WHLVPSROBAABSF-QJPTWQEYSA-N	-1	0	362.216	3.422	10	30		FGEERM
Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccc(Cl)c([N+](=O)[O-])c2)cc1	ZINC000005929675	204230843	/nfs/dbraw/zinc/23/08/43/204230843.db2.gz	YOTDGGCMOSKRNF-UHFFFAOYSA-N	-1	0	369.786	3.271	10	30		FGEERM
CCn1c2ccccc2c2nnc([N-]N=C3c4cc(C)ccc4NC3=O)nc21	ZINC000040827611	205082041	/nfs/dbraw/zinc/08/20/41/205082041.db2.gz	KYHQYSFSPRFQSV-UHFFFAOYSA-N	-1	0	371.404	3.076	10	30		FGEERM
N#Cc1ccc(CSCC(=O)N2[C@@H]3CCCC[C@H]3C[C@H]2C(=O)[O-])cc1	ZINC000262368265	497545816	/nfs/dbraw/zinc/54/58/16/497545816.db2.gz	LCYDFBQTZBTCSB-BBWFWOEESA-N	-1	0	358.463	3.036	10	30		FGEERM
N#Cc1cnc2c(F)cc(F)cc2c1N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000263563157	497800772	/nfs/dbraw/zinc/80/07/72/497800772.db2.gz	TXFYVETVZYPYPA-GHMZBOCLSA-N	-1	0	371.265	3.084	10	30		FGEERM
N#Cc1cc(SC(F)(F)F)c(I)c(C(=O)[O-])c1	ZINC000575393034	505970838	/nfs/dbraw/zinc/97/08/38/505970838.db2.gz	WDGUKKOAXJQZMD-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
O=CCCCC/C=C\C[C@@H](O)/C=C/C=C/C=C\[C@@H](O)CCCC(=O)[O-]	ZINC000033985160	571748731	/nfs/dbraw/zinc/74/87/31/571748731.db2.gz	LVLQYGYNBVIONY-PSPARDEHSA-N	-1	0	350.455	3.337	10	30	endogenous,in-man	FGEERM
N#Cc1c(=O)[n-]c(N2CCCCCC2)nc1-c1ccc(Br)o1	ZINC000223971744	713571087	/nfs/dbraw/zinc/57/10/87/713571087.db2.gz	UCKCTNMSAVIOJV-UHFFFAOYSA-N	-1	0	363.215	3.044	10	30		FGEERM
N#Cc1cc(N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)ccc1C(F)(F)F	ZINC000263566653	713749231	/nfs/dbraw/zinc/74/92/31/713749231.db2.gz	WUCRQGFJTVRSGA-MWLCHTKSSA-N	-1	0	352.234	3.276	10	30		FGEERM
COc1cc(/C=C/C(=O)c2c([O-])cc(C)oc2=O)ccc1OC(F)F	ZINC000007719034	494038146	/nfs/dbraw/zinc/03/81/46/494038146.db2.gz	ZAWMCHPMPWUPIN-HWKANZROSA-N	-1	0	352.289	3.160	10	30		FGEERM
N#Cc1ccc(SC(F)(F)F)c(I)c1C(=O)[O-]	ZINC000575392680	505971146	/nfs/dbraw/zinc/97/11/46/505971146.db2.gz	MQMWYUUCVSXIAO-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
CCCCCCCCCCCC(=O)OC[C@H](O)[C@H]1OC(=O)C(O)=C1[O-]	ZINC000101402752	205958782	/nfs/dbraw/zinc/95/87/82/205958782.db2.gz	DWKSHXDVQRZSII-SUMWQHHRSA-N	-1	0	358.431	3.064	10	30		FGEERM
[O-]c1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@H]1C[C@H]2C=C[C@@H]1C2	ZINC000169689222	206254895	/nfs/dbraw/zinc/25/48/95/206254895.db2.gz	ZUCDYGYJQSHVOW-PNZAFPDCSA-N	-1	0	356.278	3.462	10	30		FGEERM
C[C@]12CC[C@@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@H]1CC[C@@H]2OS(=O)(=O)[O-]	ZINC000096029738	494997244	/nfs/dbraw/zinc/99/72/44/494997244.db2.gz	GSLOLTKGVZFNKZ-ZOFHRBRSSA-N	-1	0	366.479	3.482	10	30		FGEERM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H](NC(=O)CC(C)C)C(C)C)c(C)c1	ZINC000048476224	695879474	/nfs/dbraw/zinc/87/94/74/695879474.db2.gz	AFBOMSDTYOERBO-QGZVFWFLSA-N	-1	0	368.499	3.136	10	30		FGEERM
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)C(C#N)=C([O-])c1nccn1C	ZINC000122871328	700696779	/nfs/dbraw/zinc/69/67/79/700696779.db2.gz	KRVTWYBCVJHMGL-MWLCHTKSSA-N	-1	0	366.204	3.086	10	30		FGEERM
Cc1ccc(CN2CCN(/N=C/c3ccccc3C(=O)[O-])CC2)c(C)c1	ZINC000002945164	204070187	/nfs/dbraw/zinc/07/01/87/204070187.db2.gz	JMSXDKAHNROUJY-HYARGMPZSA-N	-1	0	351.450	3.153	10	30		FGEERM
[O-]c1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@@H]1C[C@H]2C=C[C@@H]1C2	ZINC000215725548	206350767	/nfs/dbraw/zinc/35/07/67/206350767.db2.gz	ZUCDYGYJQSHVOW-QFNFLDODSA-N	-1	0	356.278	3.462	10	30		FGEERM
O=C([N-]S(=O)(=O)Cc1ccccc1)C1(c2ccccc2)CCOCC1	ZINC000048597326	695884820	/nfs/dbraw/zinc/88/48/20/695884820.db2.gz	PABHOICRBAENDB-UHFFFAOYSA-N	-1	0	359.447	3.221	10	30		FGEERM
Cc1ccc(/C=C2\S/C(=N\c3ccc(O)cc3C(=O)[O-])N(C)C2=O)o1	ZINC000016930885	204644951	/nfs/dbraw/zinc/64/49/51/204644951.db2.gz	WBNUMAWYPGULIE-AVTAEFAWSA-N	-1	0	358.375	3.226	10	30		FGEERM
Cn1c2ccccc2s/c1=N/N=C/c1cc(Cl)cc([N+](=O)[O-])c1[O-]	ZINC000106524543	495462659	/nfs/dbraw/zinc/46/26/59/495462659.db2.gz	NJHCZFCJUXBZLB-FUMQFTAPSA-N	-1	0	362.798	3.442	10	30		FGEERM
C[C@@H](Oc1ccccc1C#N)C(=O)Nc1ccc(C[C@H](C)C(=O)[O-])cc1	ZINC000191385575	496744584	/nfs/dbraw/zinc/74/45/84/496744584.db2.gz	YGDZZRMISUSPAC-UONOGXRCSA-N	-1	0	352.390	3.227	10	30		FGEERM
N#CCCN(CCC#N)c1ncnc([N-]c2cc(F)ccc2F)c1[N+](=O)[O-]	ZINC000040618195	208258974	/nfs/dbraw/zinc/25/89/74/208258974.db2.gz	QXYDVWLPGCHAHI-UHFFFAOYSA-N	-1	0	373.323	3.040	10	30		FGEERM
CCOc1cc(C=Nn2c(CC)n[n-]c2=S)cc(Br)c1O	ZINC000045925844	208342328	/nfs/dbraw/zinc/34/23/28/208342328.db2.gz	ZKAITRNSDOUTFQ-CHHVJCJISA-N	-1	0	371.260	3.252	10	30		FGEERM
CCN1C(=O)/C(=C\c2ccccc2C(=O)[O-])S/C1=N/c1nnc(C)s1	ZINC000102319547	209234946	/nfs/dbraw/zinc/23/49/46/209234946.db2.gz	MDGJWZMWSHEFHD-NFMTZDLPSA-N	-1	0	374.447	3.169	10	30		FGEERM
CN1C(=O)/C(=C/c2ccccc2O)S/C1=N/c1cccc(C(=O)[O-])c1	ZINC000100937298	209220263	/nfs/dbraw/zinc/22/02/63/209220263.db2.gz	WCKCEHPECMKBDU-PXJVAEEZSA-N	-1	0	354.387	3.324	10	30		FGEERM
CCOC(=O)c1sc(NC(=O)c2ccccc2C(=O)[O-])c(C#N)c1C	ZINC000005315921	207093628	/nfs/dbraw/zinc/09/36/28/207093628.db2.gz	SADGCEIOWIHXLT-UHFFFAOYSA-N	-1	0	358.375	3.055	10	30		FGEERM
N#Cc1ccc(N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)cc1C(F)(F)F	ZINC000263555100	497799725	/nfs/dbraw/zinc/79/97/25/497799725.db2.gz	NRSRSEAJAHVWCI-MWLCHTKSSA-N	-1	0	352.234	3.276	10	30		FGEERM
CC(C)CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1)C(C)C	ZINC000048417935	695877194	/nfs/dbraw/zinc/87/71/94/695877194.db2.gz	JVKWAXBSHYHMQX-HNNXBMFYSA-N	-1	0	374.890	3.172	10	30		FGEERM
N#Cc1ccc(N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)c(Br)c1	ZINC000263546975	713749015	/nfs/dbraw/zinc/74/90/15/713749015.db2.gz	HULUHLGKSBEXBX-RKDXNWHRSA-N	-1	0	363.133	3.020	10	30		FGEERM
CCN1C(=O)/C(=C/c2cccnc2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000016932145	207602043	/nfs/dbraw/zinc/60/20/43/207602043.db2.gz	CDFMHIVLHINEGY-IRPUWQMBSA-N	-1	0	353.403	3.404	10	30		FGEERM
CCc1nnc([N-]S(=O)(=O)c2ccc(N=Cc3ccco3)cc2)s1	ZINC000254623972	497349715	/nfs/dbraw/zinc/34/97/15/497349715.db2.gz	MWRDIMVYOGLEBN-UHFFFAOYSA-N	-1	0	362.436	3.245	10	30		FGEERM
N#Cc1ccsc1C(=O)[N-]S(=O)(=O)c1cc(Cl)sc1Cl	ZINC000158645789	705193501	/nfs/dbraw/zinc/19/35/01/705193501.db2.gz	ICQALPJOMIGIDE-UHFFFAOYSA-N	-1	0	367.260	3.107	10	30		FGEERM
CCN1C(=O)/C(=C/c2cccnc2)S/C1=N\c1ccc(C(=O)[O-])c(O)c1	ZINC000016928130	207601732	/nfs/dbraw/zinc/60/17/32/207601732.db2.gz	URBOABOCTHUVKJ-HNDCDSQRSA-N	-1	0	369.402	3.109	10	30		FGEERM
Cc1nc(C=Cc2cccc(OCCCC#N)c2)[nH]c(=O)c1CCC(=O)[O-]	ZINC000443439789	500724793	/nfs/dbraw/zinc/72/47/93/500724793.db2.gz	ICFXESOYFAZNFK-CLFYSBASSA-N	-1	0	367.405	3.361	10	30		FGEERM
Cc1cccc(S(=O)(=O)[N-]C(=O)C2(c3ccccc3)CCOCC2)c1	ZINC000048511962	695881098	/nfs/dbraw/zinc/88/10/98/695881098.db2.gz	USHDAXMIABCJBF-UHFFFAOYSA-N	-1	0	359.447	3.389	10	30		FGEERM
CC[C@H](C)[C@@H](NC(=O)c1ccccc1)C(=O)[N-]S(=O)(=O)C1CCCC1	ZINC000086055405	700370251	/nfs/dbraw/zinc/37/02/51/700370251.db2.gz	GJLUNIOUWLCXNI-XJKSGUPXSA-N	-1	0	366.483	3.060	10	30		FGEERM
Cc1ccc2c(ncc(C#N)c2N2CCC[C@@H](C(=O)[O-])C2)c1Br	ZINC000262967016	713732282	/nfs/dbraw/zinc/73/22/82/713732282.db2.gz	APXZAYPZGLLINS-LLVKDONJSA-N	-1	0	374.238	3.478	10	30		FGEERM
CC(C)n1c2ccccc2c2nnc([N-]N=C3c4ccccc4NC3=O)nc21	ZINC000040827625	208269996	/nfs/dbraw/zinc/26/99/96/208269996.db2.gz	IQZMMRQQZMGGED-UHFFFAOYSA-N	-1	0	371.404	3.329	10	30		FGEERM
CC(C)O[C@@H]1Oc2ccccc2C(=O)C1=CNc1cccc(C(=O)[O-])c1O	ZINC000584660013	507436212	/nfs/dbraw/zinc/43/62/12/507436212.db2.gz	ATFYNLOIZAAEJI-QNOJTCODSA-N	-1	0	369.373	3.413	10	30		FGEERM
COc1cc2c(c([O-])c1C(=O)/C=C/c1ccc(O)cc1)C[C@H](O)C(C)(C)O2	ZINC000014557891	560102135	/nfs/dbraw/zinc/10/21/35/560102135.db2.gz	GUQGMEWOCKDLDE-YOCVDRLZSA-N	-1	0	370.401	3.077	10	30	endogenous,in-man	FGEERM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](NC(=O)CC(C)C)C(C)C)cc1C	ZINC000048474270	695879404	/nfs/dbraw/zinc/87/94/04/695879404.db2.gz	AGYMIADGIGRRBH-KRWDZBQOSA-N	-1	0	368.499	3.136	10	30		FGEERM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@H](NC(=O)CC(C)C)C(C)C)cc1C	ZINC000048474268	695879497	/nfs/dbraw/zinc/87/94/97/695879497.db2.gz	AGYMIADGIGRRBH-QGZVFWFLSA-N	-1	0	368.499	3.136	10	30		FGEERM
O=C([N-]S(=O)(=O)N1CCCc2ccccc21)c1cccc2cc[nH]c21	ZINC000076912808	700243469	/nfs/dbraw/zinc/24/34/69/700243469.db2.gz	IQICAABNUSBREN-UHFFFAOYSA-N	-1	0	355.419	3.170	10	30		FGEERM
C=CCn1c(SCC(=O)[O-])nnc1-c1cccc(Br)c1	ZINC000064871601	494156538	/nfs/dbraw/zinc/15/65/38/494156538.db2.gz	NGYVNSYUBWLKCT-UHFFFAOYSA-N	-1	0	354.229	3.070	10	30		FGEERM
Cc1ccc([C@@H]2CCCCN2C(=O)CCc2c(C)[nH]c(=O)c(C#N)c2C)o1	ZINC000127735889	494989381	/nfs/dbraw/zinc/98/93/81/494989381.db2.gz	AAORTSMESVWUAH-SFHVURJKSA-N	-1	0	367.449	3.451	10	30		FGEERM
N#Cc1cnc2c(Br)cccc2c1N1CCC[C@H](C(=O)[O-])C1	ZINC000263437668	497781816	/nfs/dbraw/zinc/78/18/16/497781816.db2.gz	VWBORIOSTBXCCC-JTQLQIEISA-N	-1	0	360.211	3.170	10	30		FGEERM
N#Cc1cc(C(=O)[O-])cc(SC(F)(F)F)c1I	ZINC000575393035	505971140	/nfs/dbraw/zinc/97/11/40/505971140.db2.gz	WDJISRJNBZJPTB-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
CCN1C(=O)/C(=C/c2ccccn2)S/C1=N\c1ccc(O)cc1C(=O)[O-]	ZINC000016927843	207602167	/nfs/dbraw/zinc/60/21/67/207602167.db2.gz	XAQUZBSJIMYBJZ-NGDANQHJSA-N	-1	0	369.402	3.109	10	30		FGEERM
CCCOc1ccc(-c2nc(C#N)c(N3CCC(C(=O)[O-])CC3)o2)cc1	ZINC000040165730	208241659	/nfs/dbraw/zinc/24/16/59/208241659.db2.gz	XZYHUHTUHYNZRJ-UHFFFAOYSA-N	-1	0	355.394	3.303	10	30		FGEERM
C=C1C(=O)O[C@@H]2/C=C(\C)CC/C=C(\C(=O)[O-])C[C@@H](OC(=O)/C(C)=C\C)[C@@H]12	ZINC000238756254	518656822	/nfs/dbraw/zinc/65/68/22/518656822.db2.gz	IOPBGRHISQTQKP-BTNGNGRKSA-N	-1	0	360.406	3.103	10	30		FGEERM
N#Cc1ccsc1C(=O)[N-]S(=O)(=O)c1ccc(-c2ccccc2)cc1	ZINC000119262758	700623875	/nfs/dbraw/zinc/62/38/75/700623875.db2.gz	BZETYSUNNQDOQM-UHFFFAOYSA-N	-1	0	368.439	3.405	10	30		FGEERM
C=C(C)CS(=O)(=O)[N-]c1nc(-c2ccc(OC(F)F)cc2)ns1	ZINC000222518905	713570066	/nfs/dbraw/zinc/57/00/66/713570066.db2.gz	ARCDIAHMYXKJOV-UHFFFAOYSA-N	-1	0	361.395	3.124	10	30		FGEERM
C[C@H](Cc1ccc(NC(=O)[C@@H](C)Oc2ccccc2C#N)cc1)C(=O)[O-]	ZINC000191385593	496744572	/nfs/dbraw/zinc/74/45/72/496744572.db2.gz	YGDZZRMISUSPAC-ZIAGYGMSSA-N	-1	0	352.390	3.227	10	30		FGEERM
Cc1cc([N-]S(=O)(=O)c2ccc(N=Cc3ccc(C#N)cc3)cc2)no1	ZINC000253685683	497347096	/nfs/dbraw/zinc/34/70/96/497347096.db2.gz	ZMRDLBJDXMVBKK-UHFFFAOYSA-N	-1	0	366.402	3.406	10	30		FGEERM
N#Cc1c(I)ccc(C(=O)[O-])c1SC(F)(F)F	ZINC000575393086	505970945	/nfs/dbraw/zinc/97/09/45/505970945.db2.gz	YJVTYJQSNMWXIR-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
CCCCCCCCCC[C@H](O)C[N+](C)(C)CCOP(=O)([O-])[O-]	ZINC000136954799	717150687	/nfs/dbraw/zinc/15/06/87/717150687.db2.gz	CTTXATDJXVJNLW-INIZCTEOSA-O	-1	0	354.448	3.064	10	30		FGEERM
C=CCn1c(COc2ccc(Cl)c(C)c2)nnc1SCC(=O)[O-]	ZINC000026469738	210182104	/nfs/dbraw/zinc/18/21/04/210182104.db2.gz	MFFBONVKDROZHN-UHFFFAOYSA-N	-1	0	353.831	3.182	10	30		FGEERM
O=C([O-])c1ccc(/N=C2/NC(=O)/C(=C/c3cccc([N+](=O)[O-])c3)S2)cc1	ZINC000016936520	211174175	/nfs/dbraw/zinc/17/41/75/211174175.db2.gz	XNYLKXQMTHOJNV-ZROIWOOFSA-N	-1	0	369.358	3.185	10	30		FGEERM
CCN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)S/C1=N/c1ccccn1	ZINC000101124114	222261607	/nfs/dbraw/zinc/26/16/07/222261607.db2.gz	FORUSVVSJNLPQA-XPJCEGBQSA-N	-1	0	353.403	3.404	10	30		FGEERM
C[C@H](Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2C#N)cc1)C(=O)[O-]	ZINC000191385625	496744733	/nfs/dbraw/zinc/74/47/33/496744733.db2.gz	YGDZZRMISUSPAC-KGLIPLIRSA-N	-1	0	352.390	3.227	10	30		FGEERM
N#Cc1ccc(C(=O)[O-])c(SC(F)(F)F)c1I	ZINC000575392128	505971178	/nfs/dbraw/zinc/97/11/78/505971178.db2.gz	BMVLVQQCHUQQLK-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
O=C([N-]S(=O)(=O)c1cccs1)C1(c2ccccc2)CCOCC1	ZINC000048449997	695878304	/nfs/dbraw/zinc/87/83/04/695878304.db2.gz	CAXGSKVJOSIYLD-UHFFFAOYSA-N	-1	0	351.449	3.142	10	30		FGEERM
CN1C(=O)/C(=C/c2cccc(F)c2)S/C1=N\c1ccc(C(=O)[O-])c(O)c1	ZINC000016931075	211171825	/nfs/dbraw/zinc/17/18/25/211171825.db2.gz	XOZPFXLLMKNRDJ-HNDCDSQRSA-N	-1	0	372.377	3.463	10	30		FGEERM
C=CCn1c(CCCOc2cc(C)ccc2C)nnc1SCC(=O)[O-]	ZINC000064872072	221154850	/nfs/dbraw/zinc/15/48/50/221154850.db2.gz	OHQJPULKMNQTMQ-UHFFFAOYSA-N	-1	0	361.467	3.269	10	30		FGEERM
CCCCCCCCCC[C@@H](O)C[N+](C)(C)CCOP(=O)([O-])[O-]	ZINC000136954838	717150818	/nfs/dbraw/zinc/15/08/18/717150818.db2.gz	CTTXATDJXVJNLW-MRXNPFEDSA-O	-1	0	354.448	3.064	10	30		FGEERM
CCCc1ccc(C#N)c(SCC(=O)Nc2ccc(O)c(C(=O)[O-])c2)n1	ZINC000005585139	493936457	/nfs/dbraw/zinc/93/64/57/493936457.db2.gz	WUGLCCMKEYPXCX-UHFFFAOYSA-N	-1	0	371.418	3.040	10	30		FGEERM
N#Cc1cc(F)c(S(=O)(=O)[N-][C@@H]2CCC[C@H](C(F)(F)F)C2)c(F)c1	ZINC000124151803	495242304	/nfs/dbraw/zinc/24/23/04/495242304.db2.gz	DVXDNGPMVJAIQY-VHSXEESVSA-N	-1	0	368.327	3.236	10	30		FGEERM
N#Cc1cnc2ccc(Cl)cc2c1N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000263555116	497799593	/nfs/dbraw/zinc/79/95/93/497799593.db2.gz	NSHQTLWJTOTQQI-VXGBXAGGSA-N	-1	0	369.730	3.459	10	30		FGEERM
O=S(=O)([N-]c1nccs1)c1ccc(/N=C/c2cccc(O)c2)cc1	ZINC000001958043	570612640	/nfs/dbraw/zinc/61/26/40/570612640.db2.gz	HBEJTSRLKHIREA-WOJGMQOQSA-N	-1	0	359.432	3.400	10	30		FGEERM
O=C1CC(=S)SC(S)C1=C1C([O-])=CC(=S)SC1=S	ZINC000111896621	210245410	/nfs/dbraw/zinc/24/54/10/210245410.db2.gz	OMLAZTBGQFDFOE-SSDOTTSWSA-N	-1	0	350.558	3.138	10	30		FGEERM
C=CCn1c(SCC(=O)[O-])nnc1-c1ccccc1Br	ZINC000064871579	221154953	/nfs/dbraw/zinc/15/49/53/221154953.db2.gz	IPKHIPIYTXQIHZ-UHFFFAOYSA-N	-1	0	354.229	3.070	10	30		FGEERM
N#Cc1ccc(C(=O)[O-])c(I)c1SC(F)(F)F	ZINC000514272399	503126026	/nfs/dbraw/zinc/12/60/26/503126026.db2.gz	YZEZYTWQVIBBHG-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
O=C([N-]S(=O)(=O)c1ccc2c(c1)CCCO2)c1cccc2cc[nH]c21	ZINC000091125717	700414111	/nfs/dbraw/zinc/41/41/11/700414111.db2.gz	YCPNFECCUXTIDY-UHFFFAOYSA-N	-1	0	356.403	3.186	10	30		FGEERM
O=C([O-])c1ccc(/N=C2/NC(=O)/C(=C/c3ccc4c(c3)OCO4)S2)cc1	ZINC000016936495	211173197	/nfs/dbraw/zinc/17/31/97/211173197.db2.gz	CCHBALMOKFMBHM-NVNXTCNLSA-N	-1	0	368.370	3.005	10	30		FGEERM
CCN1C(=O)/C(=C/c2ccncc2)S/C1=N\c1ccccc1C(=O)[O-]	ZINC000016931947	211172251	/nfs/dbraw/zinc/17/22/51/211172251.db2.gz	IUENDSCTEPWBFT-GZNJHTOZSA-N	-1	0	353.403	3.404	10	30		FGEERM
CCN1C(=O)/C(=C/c2ccco2)S/C1=N\c1ccc(O)cc1C(=O)[O-]	ZINC000016927872	211171778	/nfs/dbraw/zinc/17/17/78/211171778.db2.gz	MGSGBMFDESYPFB-OHBFYCIKSA-N	-1	0	358.375	3.307	10	30		FGEERM
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H]2CCC[C@@H](C(F)(F)F)C2)c(F)c1	ZINC000124152439	495242441	/nfs/dbraw/zinc/24/24/41/495242441.db2.gz	DVXDNGPMVJAIQY-ZJUUUORDSA-N	-1	0	368.327	3.236	10	30		FGEERM
N#Cc1cc(I)cc(SC(F)(F)F)c1C(=O)[O-]	ZINC000514271999	503126261	/nfs/dbraw/zinc/12/62/61/503126261.db2.gz	KOHJLVLGGYBUAS-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
O=C([O-])C#C[C@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000725240432	571233188	/nfs/dbraw/zinc/23/31/88/571233188.db2.gz	FUWDPCKJWARIMJ-OAHLLOKOSA-N	-1	0	361.397	3.488	10	30		FGEERM
Cc1ccc(S(=O)(=O)[N-]C(=O)[C@@H](NC(=O)CC(C)C)C(C)C)c(C)c1	ZINC000048476227	695879523	/nfs/dbraw/zinc/87/95/23/695879523.db2.gz	AFBOMSDTYOERBO-KRWDZBQOSA-N	-1	0	368.499	3.136	10	30		FGEERM
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](NC(=O)c1ccccc1)[C@H](C)CC	ZINC000073837873	695973870	/nfs/dbraw/zinc/97/38/70/695973870.db2.gz	PSEQDGMSQKRSOZ-CZUORRHYSA-N	-1	0	368.499	3.306	10	30		FGEERM
O=C([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H]1C[C@@H]1C1CCCCC1	ZINC000076756289	700239475	/nfs/dbraw/zinc/23/94/75/700239475.db2.gz	RBCDPGSHAJBLFL-OLZOCXBDSA-N	-1	0	352.412	3.456	10	30		FGEERM
C=CCc1ccccc1OC(=O)c1ccc(NC(=O)/C=C\C(=O)[O-])cc1	ZINC000096837502	210096546	/nfs/dbraw/zinc/09/65/46/210096546.db2.gz	PKNNZJJWPYIMAJ-SEYXRHQNSA-N	-1	0	351.358	3.214	10	30		FGEERM
Cc1ccc(/N=C2/NC(=O)/C(=C/c3ccc(C(=O)[O-])cc3)S2)c(O)c1	ZINC000016937250	211174136	/nfs/dbraw/zinc/17/41/36/211174136.db2.gz	CRUZJSDZRUSVQF-DHDCSXOGSA-N	-1	0	354.387	3.290	10	30		FGEERM
CN1C(=O)/C(=C/c2ccc(O)c(O)c2)S/C1=N\c1ccccc1C(=O)[O-]	ZINC000016934077	211173703	/nfs/dbraw/zinc/17/37/03/211173703.db2.gz	YVFAUMIXUIRFOP-FGLCSBSCSA-N	-1	0	370.386	3.030	10	30		FGEERM
CCN1C(=O)/C(=C/c2cccn2C)S/C1=N\c1ccccc1C(=O)[O-]	ZINC000016931961	211172369	/nfs/dbraw/zinc/17/23/69/211172369.db2.gz	KVNNEZJVZPCCHQ-WWZTWJSKSA-N	-1	0	355.419	3.347	10	30		FGEERM
CN1C(=O)/C(=C/c2cccc(O)c2)S/C1=N\c1ccc(C(=O)[O-])c(O)c1	ZINC000016931004	211171964	/nfs/dbraw/zinc/17/19/64/211171964.db2.gz	ASXYVLVYZBNKPL-VWWYMBSFSA-N	-1	0	370.386	3.030	10	30		FGEERM
CN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1ccc(C(=O)[O-])c(O)c1	ZINC000016931008	211171602	/nfs/dbraw/zinc/17/16/02/211171602.db2.gz	LCAMQNSHUWTXBU-VWWYMBSFSA-N	-1	0	370.386	3.030	10	30		FGEERM
N#Cc1cc(F)c(S(=O)(=O)[N-][C@H]2CCC[C@H](C(F)(F)F)C2)c(F)c1	ZINC000124152027	495242777	/nfs/dbraw/zinc/24/27/77/495242777.db2.gz	DVXDNGPMVJAIQY-UWVGGRQHSA-N	-1	0	368.327	3.236	10	30		FGEERM
N#Cc1cc(Br)ccc1N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000263553377	497799694	/nfs/dbraw/zinc/79/96/94/497799694.db2.gz	MOAIIZPNXHUNTC-NXEZZACHSA-N	-1	0	363.133	3.020	10	30		FGEERM
C#CCOc1cccc(/C=C2/C(=O)N(c3ccc(C(=O)[O-])cc3)N=C2C)c1	ZINC000101800765	210106628	/nfs/dbraw/zinc/10/66/28/210106628.db2.gz	PMNVTPGRUCXEOT-CPNJWEJPSA-N	-1	0	360.369	3.203	10	30		FGEERM
CCN1C(=O)/C(=C/c2cccn2C)S/C1=N\c1ccc(O)cc1C(=O)[O-]	ZINC000016927869	211171343	/nfs/dbraw/zinc/17/13/43/211171343.db2.gz	CNLKNOFSRXKZMP-FGLCSBSCSA-N	-1	0	371.418	3.053	10	30		FGEERM
COc1ccc(-c2n[n-]c(=S)n2N=Cc2cccc(OC)c2O)cc1	ZINC000050004748	493890752	/nfs/dbraw/zinc/89/07/52/493890752.db2.gz	LWDZORXBJGJVBW-ZDLGFXPLSA-N	-1	0	356.407	3.213	10	30		FGEERM
CCN(CC)c1ccc(C=Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)cc1	ZINC000254520411	497348524	/nfs/dbraw/zinc/34/85/24/497348524.db2.gz	FUAQZRRTGYKGTR-UHFFFAOYSA-N	-1	0	373.478	3.108	10	30		FGEERM
N#Cc1cc(C(=O)[O-])c(SC(F)(F)F)cc1I	ZINC000575392623	505971121	/nfs/dbraw/zinc/97/11/21/505971121.db2.gz	JJWZGZDHJPWVGP-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
C[C@]12CC[C@H]3[C@@H](CCC4=CC(=O)C=C[C@@]43C)[C@@H]1CC[C@H]2OS(=O)(=O)[O-]	ZINC000077273793	210068630	/nfs/dbraw/zinc/06/86/30/210068630.db2.gz	GSLOLTKGVZFNKZ-KZYORJDKSA-N	-1	0	366.479	3.482	10	30	in-vitro	FGEERM
COc1cccc(/C=C2\S/C(=N\c3ccc(C(=O)[O-])cc3)NC2=O)c1	ZINC000016936460	211173349	/nfs/dbraw/zinc/17/33/49/211173349.db2.gz	SDERZZDROQEDCW-GDNBJRDFSA-N	-1	0	354.387	3.285	10	30		FGEERM
O=S(=O)(c1ccc(/N=C\c2ccc(O)cc2O)cc1)N1CCCCCC1	ZINC000005750246	493941858	/nfs/dbraw/zinc/94/18/58/493941858.db2.gz	GECGZRNOQYTZOD-ZHZULCJRSA-N	-1	0	374.462	3.413	10	30		FGEERM
C/C(=N\Nc1nc(=O)c(C(C)(C)C)n[n-]1)c1ccc2ccccc2c1O	ZINC000027525730	494871265	/nfs/dbraw/zinc/87/12/65/494871265.db2.gz	WIJQQWLVMNTRIC-SRZZPIQSSA-N	-1	0	351.410	3.157	10	30		FGEERM
N#Cc1ccc(I)c(C(=O)[O-])c1SC(F)(F)F	ZINC000575392693	505971173	/nfs/dbraw/zinc/97/11/73/505971173.db2.gz	NXQRXMFVQVEVGG-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
Cc1ccccc1S(=O)(=O)[N-]C(=O)C1(c2ccccc2)CCOCC1	ZINC000048426728	695877620	/nfs/dbraw/zinc/87/76/20/695877620.db2.gz	XIMFQQFLKKQRET-UHFFFAOYSA-N	-1	0	359.447	3.389	10	30		FGEERM
O=C([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H]1C[C@@H]1C1CCCCC1	ZINC000076756287	700239396	/nfs/dbraw/zinc/23/93/96/700239396.db2.gz	RBCDPGSHAJBLFL-CHWSQXEVSA-N	-1	0	352.412	3.456	10	30		FGEERM
Cn1ccnc1C([O-])=C(C#N)C(=O)[C@@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000123336124	700703432	/nfs/dbraw/zinc/70/34/32/700703432.db2.gz	MBHFUJZTBGAAIJ-IJLUTSLNSA-N	-1	0	362.216	3.422	10	30		FGEERM
Cn1ccnc1C([O-])=C(C#N)C(=O)[C@H]1C[C@H]1c1ccc(Cl)c(Cl)c1	ZINC000245991808	713615143	/nfs/dbraw/zinc/61/51/43/713615143.db2.gz	MBHFUJZTBGAAIJ-SDDRHHMPSA-N	-1	0	362.216	3.422	10	30		FGEERM
CCN1C(=O)/C(=C/c2ccncc2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000016932148	220197376	/nfs/dbraw/zinc/19/73/76/220197376.db2.gz	ASTODLRNPHUYAA-GZNJHTOZSA-N	-1	0	353.403	3.404	10	30		FGEERM
O=C([O-])c1ccc(/N=C2/NC(=O)/C(=C/c3ccc([N+](=O)[O-])cc3)S2)cc1	ZINC000016936523	220197544	/nfs/dbraw/zinc/19/75/44/220197544.db2.gz	RGOWLRJSVQEEJS-ZROIWOOFSA-N	-1	0	369.358	3.185	10	30		FGEERM
CCCCCC/C=C/[C@H]1[C@H](O)C[C@@H]2O/C(=C\CC[C@@H](O)C(=O)[O-])C[C@H]12	ZINC000223574534	497039764	/nfs/dbraw/zinc/03/97/64/497039764.db2.gz	JHLWYTORBVCOCO-VYOHCCLDSA-N	-1	0	352.471	3.409	10	30		FGEERM
N#Cc1ccc(CSCC(=O)N2[C@H](C(=O)[O-])C[C@H]3CCCC[C@@H]32)cc1	ZINC000262368269	497546167	/nfs/dbraw/zinc/54/61/67/497546167.db2.gz	LCYDFBQTZBTCSB-IKGGRYGDSA-N	-1	0	358.463	3.036	10	30		FGEERM
Cc1oc(CN(C)C(=O)CSCc2ccc(C#N)cc2)cc1C(=O)[O-]	ZINC000262526922	497571150	/nfs/dbraw/zinc/57/11/50/497571150.db2.gz	RVBJUYRLAOMZML-UHFFFAOYSA-N	-1	0	358.419	3.050	10	30		FGEERM
Cc1ccc(C)c(S(=O)(=O)[N-]C(=O)[C@H](NC(=O)CC(C)C)C(C)C)c1	ZINC000048472229	695879109	/nfs/dbraw/zinc/87/91/09/695879109.db2.gz	RLYOHMPOLNUQEG-QGZVFWFLSA-N	-1	0	368.499	3.136	10	30		FGEERM
N#Cc1ccsc1C(=O)[N-]S(=O)(=O)c1c(Cl)cccc1Cl	ZINC000158640197	705193358	/nfs/dbraw/zinc/19/33/58/705193358.db2.gz	IVNLJWXWQDCGJL-UHFFFAOYSA-N	-1	0	361.231	3.045	10	30		FGEERM
C/C(=N\NS(=O)(=O)c1ccccc1)c1cc(Cl)cc(Cl)c1[O-]	ZINC000101858260	222285402	/nfs/dbraw/zinc/28/54/02/222285402.db2.gz	QRANOIXFXZWWLB-RQZCQDPDSA-N	-1	0	359.234	3.402	10	30		FGEERM
N#Cc1ccccc1-c1ccc(CNC(=O)N2CCC[C@H](C(=O)[O-])C2)cc1	ZINC000263206530	497732442	/nfs/dbraw/zinc/73/24/42/497732442.db2.gz	IDNTVXHWTMMRQJ-SFHVURJKSA-N	-1	0	363.417	3.231	10	30		FGEERM
Cc1ccc(C)c(S(=O)(=O)[N-]C(=O)[C@@H](NC(=O)CC(C)C)C(C)C)c1	ZINC000048472230	695879140	/nfs/dbraw/zinc/87/91/40/695879140.db2.gz	RLYOHMPOLNUQEG-KRWDZBQOSA-N	-1	0	368.499	3.136	10	30		FGEERM
O=C([N-]S(=O)(=O)c1ccccc1F)C1(c2ccccc2)CCOCC1	ZINC000048592959	695884512	/nfs/dbraw/zinc/88/45/12/695884512.db2.gz	JSYBWOIUEGWWGB-UHFFFAOYSA-N	-1	0	363.410	3.219	10	30		FGEERM
[O-]c1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@H]1C[C@@H]2C=C[C@H]1C2	ZINC000013657692	220081756	/nfs/dbraw/zinc/08/17/56/220081756.db2.gz	ZUCDYGYJQSHVOW-GCVYWESOSA-N	-1	0	356.278	3.462	10	30		FGEERM
C#CCOc1cc2c(cc1I)oc(C)c2C(=O)[O-]	ZINC000575602548	505982213	/nfs/dbraw/zinc/98/22/13/505982213.db2.gz	MCWIGXMMUSKOML-UHFFFAOYSA-N	-1	0	356.115	3.056	10	30		FGEERM
O=[N+]([O-])c1cc(/C=N\n2cnnc2SCc2ccccc2)ccc1[O-]	ZINC000035441592	527326132	/nfs/dbraw/zinc/32/61/32/527326132.db2.gz	HGFQCTYRZSHGHJ-NVMNQCDNSA-N	-1	0	355.379	3.066	10	30		FGEERM
N#Cc1ccc(CSc2nc3ccccc3c(=O)n2CCC(=O)[O-])cc1	ZINC000013220876	220060691	/nfs/dbraw/zinc/06/06/91/220060691.db2.gz	GVXRHDYNZYUCHQ-UHFFFAOYSA-N	-1	0	365.414	3.035	10	30		FGEERM
CN1C(=O)/C(=C/c2ccc(F)cc2)S/C1=N\c1ccc(O)cc1C(=O)[O-]	ZINC000016930807	220197235	/nfs/dbraw/zinc/19/72/35/220197235.db2.gz	OLCLEIXWSCTGSH-HNDCDSQRSA-N	-1	0	372.377	3.463	10	30		FGEERM
CN1C(=O)/C(=C/c2ccccc2F)S/C1=N\c1ccc(O)cc1C(=O)[O-]	ZINC000016930800	220197573	/nfs/dbraw/zinc/19/75/73/220197573.db2.gz	ZPGBBCDDBLXDOS-HNDCDSQRSA-N	-1	0	372.377	3.463	10	30		FGEERM
CCCn1c2ccccc2c2nnc([N-]N=C3c4ccccc4NC3=O)nc21	ZINC000040827621	220922994	/nfs/dbraw/zinc/92/29/94/220922994.db2.gz	MMTCQVHQAPUTTH-UHFFFAOYSA-N	-1	0	371.404	3.158	10	30		FGEERM
N#Cc1c(F)cccc1[N-]S(=O)(=O)c1sccc1Br	ZINC000049060890	221017676	/nfs/dbraw/zinc/01/76/76/221017676.db2.gz	SGLWXAKEYFQXBO-UHFFFAOYSA-N	-1	0	361.217	3.322	10	30		FGEERM
CCN1C(=O)/C(=C/c2ccc(C(=O)[O-])cc2)S/C1=N/c1cccnc1	ZINC000101124836	222264152	/nfs/dbraw/zinc/26/41/52/222264152.db2.gz	OVVMKAVREUGXLN-DOOOOMTHSA-N	-1	0	353.403	3.404	10	30		FGEERM
CCCCCC(=O)/C=C/[C@@H]1[C@H](O)CC(=O)[C@@H]1C/C=C\CCCC(=O)[O-]	ZINC000013540214	519921445	/nfs/dbraw/zinc/92/14/45/519921445.db2.gz	YRTJDWROBKPZNV-SSRXXAERSA-N	-1	0	350.455	3.459	10	30	in-vivo	FGEERM
CCCCCC(=O)/C=C/[C@H]1C(=O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-]	ZINC000013540373	560219119	/nfs/dbraw/zinc/21/91/19/560219119.db2.gz	XEQAHADLFLAPQL-RBIQQSKKSA-N	-1	0	350.455	3.459	10	30	in-vitro	FGEERM
O=C([O-])C[C@@H](CS)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000675078352	571272728	/nfs/dbraw/zinc/27/27/28/571272728.db2.gz	DXRDCOKPIZNSJH-LBPRGKRZSA-N	-1	0	357.431	3.298	10	30		FGEERM
O=C([O-])[C@H](Cc1ccccc1)NC=CC(=O)c1ccc(Br)cc1	ZINC000198717177	713562446	/nfs/dbraw/zinc/56/24/46/713562446.db2.gz	AIKBTUCUFGFUCC-OFAQMXQXSA-N	-1	0	374.234	3.431	10	30		FGEERM
CN1C(=O)/C(=C/c2ccccc2O)S/C1=N\c1ccc(O)cc1C(=O)[O-]	ZINC000016930721	220196773	/nfs/dbraw/zinc/19/67/73/220196773.db2.gz	CCJUAIYODDIUMC-VWWYMBSFSA-N	-1	0	370.386	3.030	10	30		FGEERM
C=CCn1c(CCCOc2ccc(CC)cc2)nnc1SCC(=O)[O-]	ZINC000064872042	494156527	/nfs/dbraw/zinc/15/65/27/494156527.db2.gz	APAQEGQFOJUZOH-UHFFFAOYSA-N	-1	0	361.467	3.215	10	30		FGEERM
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](NC(=O)c1ccccc1)[C@@H](C)CC	ZINC000073837874	695973856	/nfs/dbraw/zinc/97/38/56/695973856.db2.gz	PSEQDGMSQKRSOZ-XJKSGUPXSA-N	-1	0	368.499	3.306	10	30		FGEERM
COc1cc([O-])c(C(=O)/C=C/c2cc(OC)c(OC)c(OC)c2)c(OC)c1	ZINC000015274488	220150804	/nfs/dbraw/zinc/15/08/04/220150804.db2.gz	BEDDITQSLNWAOP-VOTSOKGWSA-N	-1	0	374.389	3.331	10	30	biogenic,in-vitro	FGEERM
CN1C(=O)/C(=C/c2ccccc2)S/C1=N\c1ccc(C(=O)[O-])c(O)c1	ZINC000016930977	220196885	/nfs/dbraw/zinc/19/68/85/220196885.db2.gz	ZBCNVKRYZYMIDX-FGLCSBSCSA-N	-1	0	354.387	3.324	10	30		FGEERM
CC(C)Oc1ccc(C(=O)[O-])cc1NC(=O)[C@H](C)Oc1ccccc1C#N	ZINC000262391123	497548157	/nfs/dbraw/zinc/54/81/57/497548157.db2.gz	KJSWHUZAJXBZMJ-ZDUSSCGKSA-N	-1	0	368.389	3.450	10	30		FGEERM
C=CCCC[C@@](N)(C(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000575444421	505976788	/nfs/dbraw/zinc/97/67/88/505976788.db2.gz	RCPTZMDYRRDANQ-JOCHJYFZSA-N	-1	0	365.429	3.481	10	30		FGEERM
N#Cc1c(I)c(SC(F)(F)F)ccc1C(=O)[O-]	ZINC000514272576	503126471	/nfs/dbraw/zinc/12/64/71/503126471.db2.gz	ABPARJPFUHXEPB-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)[N-]S(=O)(=O)N1CCCC1	ZINC000052772160	695924354	/nfs/dbraw/zinc/92/43/54/695924354.db2.gz	FQVMPXRHUXWYNI-SECBINFHSA-N	-1	0	367.254	3.058	10	30		FGEERM
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](NC(=O)c1ccccc1)[C@H](C)CC	ZINC000073837871	695973809	/nfs/dbraw/zinc/97/38/09/695973809.db2.gz	PSEQDGMSQKRSOZ-CJNGLKHVSA-N	-1	0	368.499	3.306	10	30		FGEERM
CN1C(=O)/C(=C/c2ccccc2O)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000008377501	219861298	/nfs/dbraw/zinc/86/12/98/219861298.db2.gz	NYRTXUDPNLGELB-QNNPSDNZSA-N	-1	0	354.387	3.324	10	30		FGEERM
CN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1ccc(O)cc1C(=O)[O-]	ZINC000016930729	220197064	/nfs/dbraw/zinc/19/70/64/220197064.db2.gz	MKYBVLYKIQHTRA-VWWYMBSFSA-N	-1	0	370.386	3.030	10	30		FGEERM
CCCCCCCCOc1cccc(C=C2C(=O)NC(=S)NC2=O)c1	ZINC000103602587	222339340	/nfs/dbraw/zinc/33/93/40/222339340.db2.gz	YOICTJCIIBXVKM-UHFFFAOYSA-N	-1	0	360.479	3.340	10	30		FGEERM
CC[C@@H](C)c1ccc(S(=O)(=O)NN=C(C)c2c(O)cccc2O)cc1	ZINC000254395158	497347398	/nfs/dbraw/zinc/34/73/98/497347398.db2.gz	AXGIKPGMHPYQNP-GFCCVEGCSA-N	-1	0	362.451	3.314	10	30		FGEERM
C/C=C/[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C([O-])[C@H](CO)N(C)C1=O	ZINC000306147069	518549614	/nfs/dbraw/zinc/54/96/14/518549614.db2.gz	SLOQQJFOWFUUMP-GUSZGCBWSA-N	-1	0	373.493	3.021	10	30		FGEERM
C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N\c1ccc(O)cc1C(=O)[O-]	ZINC000016927087	220196608	/nfs/dbraw/zinc/19/66/08/220196608.db2.gz	YBBUCQQWYVSBHH-QNNPSDNZSA-N	-1	0	370.386	3.473	10	30		FGEERM
CN(C)c1ccc(/C=C2\S/C(=N\c3ccc(C(=O)[O-])cc3)NC2=O)cc1	ZINC000016936515	220197133	/nfs/dbraw/zinc/19/71/33/220197133.db2.gz	JEDDITYYRWFJMN-WJDWOHSUSA-N	-1	0	367.430	3.342	10	30		FGEERM
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@]2(C)[C@H]1C(=O)[O-]	ZINC000065735161	221235764	/nfs/dbraw/zinc/23/57/64/221235764.db2.gz	VNEWQJPVNZRHHG-MIESIBRYSA-N	-1	0	362.441	3.304	10	30		FGEERM
N#Cc1cccnc1-n1cc(NC(=O)c2ccc(Cl)c(Cl)c2[O-])cn1	ZINC000184280782	496317386	/nfs/dbraw/zinc/31/73/86/496317386.db2.gz	WLPIBAZGLSDBDU-UHFFFAOYSA-N	-1	0	374.187	3.404	10	30		FGEERM
C=CC[C@@]1(C(=O)[O-])c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1	ZINC000064873772	494156842	/nfs/dbraw/zinc/15/68/42/494156842.db2.gz	QPQUJYDNUGBTEL-IBGZPJMESA-N	-1	0	352.346	3.107	10	30		FGEERM
N#Cc1cccc(CS(=O)(=O)[N-][C@H](Cc2ccccc2)C(F)(F)F)c1	ZINC000122011755	494908328	/nfs/dbraw/zinc/90/83/28/494908328.db2.gz	XEVIXALFRWFKST-MRXNPFEDSA-N	-1	0	368.380	3.151	10	30		FGEERM
CCCCS(=O)(=O)[N-]C(=O)[C@@H](NC(=O)c1ccc(Cl)cc1)C(C)C	ZINC000048552076	695882531	/nfs/dbraw/zinc/88/25/31/695882531.db2.gz	SGGVQXMUHLASBH-AWEZNQCLSA-N	-1	0	374.890	3.181	10	30		FGEERM
CCc1nc(SCc2cccc(C(=O)OC(C)C)c2)[n-]c(=O)c1C#N	ZINC000071405349	695957707	/nfs/dbraw/zinc/95/77/07/695957707.db2.gz	OJDPMRIPROZLRG-UHFFFAOYSA-N	-1	0	357.435	3.474	10	30		FGEERM
N#Cc1ccccc1-c1ccc(CNC(=O)N2CCC[C@@H](C(=O)[O-])C2)cc1	ZINC000263206523	497732454	/nfs/dbraw/zinc/73/24/54/497732454.db2.gz	IDNTVXHWTMMRQJ-GOSISDBHSA-N	-1	0	363.417	3.231	10	30		FGEERM
CC(C)CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C=Cc1ccccc1)C(C)C	ZINC000048530882	695881999	/nfs/dbraw/zinc/88/19/99/695881999.db2.gz	MGDUYJXRANFNNU-SXSDINLZSA-N	-1	0	366.483	3.131	10	30		FGEERM
N#Cc1cccc(CS(=O)(=O)[N-][C@@H](Cc2ccccc2)C(F)(F)F)c1	ZINC000122011497	494908230	/nfs/dbraw/zinc/90/82/30/494908230.db2.gz	XEVIXALFRWFKST-INIZCTEOSA-N	-1	0	368.380	3.151	10	30		FGEERM
CC[C@@H](C#N)NC(=O)c1ccccc1[N-]S(=O)(=O)c1cc(C)ccc1C	ZINC000123833771	495193742	/nfs/dbraw/zinc/19/37/42/495193742.db2.gz	RKRIAJHQKSPKKH-HNNXBMFYSA-N	-1	0	371.462	3.136	10	30		FGEERM
N#Cc1cc(I)c(C(=O)[O-])c(SC(F)(F)F)c1	ZINC000514272036	503125978	/nfs/dbraw/zinc/12/59/78/503125978.db2.gz	WIZDEXATFUQLGE-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
CC(C)CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)C=Cc1ccccc1)C(C)C	ZINC000048530880	695881838	/nfs/dbraw/zinc/88/18/38/695881838.db2.gz	MGDUYJXRANFNNU-DVQDXYAYSA-N	-1	0	366.483	3.131	10	30		FGEERM
C=C(C)CS(=O)(=O)[N-]c1nc(-c2ccc3c(c2)OCCCO3)cs1	ZINC000222521758	713570040	/nfs/dbraw/zinc/57/00/40/713570040.db2.gz	QVBUYVBUYWKABJ-UHFFFAOYSA-N	-1	0	366.464	3.289	10	30		FGEERM
O=C1N/C(=N\N=C\c2ccccc2O)S[C@@H]1Cc1ccccc1Cl	ZINC000005235372	204198898	/nfs/dbraw/zinc/19/88/98/204198898.db2.gz	BMVJZONKHQGHSW-GDXCHIGESA-N	-1	0	359.838	3.210	10	30		FGEERM
CCN1C(=O)/C(=C/c2ccncc2)S/C1=N\c1ccc(O)cc1C(=O)[O-]	ZINC000016927851	204645012	/nfs/dbraw/zinc/64/50/12/204645012.db2.gz	HWCYLCGXLSNOBA-NGDANQHJSA-N	-1	0	369.402	3.109	10	30		FGEERM
CCOc1c(C=NNc2nnc3c4ccccc4nc-3[n-]2)cccc1OC	ZINC000064981537	205313315	/nfs/dbraw/zinc/31/33/15/205313315.db2.gz	CLFYTJUHFPLYGG-RGVLZGJSSA-N	-1	0	362.393	3.359	10	30		FGEERM
CCCCCC(=O)/C=C\[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C/CCCC(=O)[O-]	ZINC000013539161	519921491	/nfs/dbraw/zinc/92/14/91/519921491.db2.gz	LOLJEILMPWPILA-JFXKRRDESA-N	-1	0	352.471	3.251	10	30		FGEERM
Cc1ccc(S(=O)(=O)[N-]C(=O)C2(c3ccccc3)CCOCC2)cc1	ZINC000048422879	695877501	/nfs/dbraw/zinc/87/75/01/695877501.db2.gz	NCLDCZJMNZSSMY-UHFFFAOYSA-N	-1	0	359.447	3.389	10	30		FGEERM
CC(C)CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)c1cccc(Cl)c1)C(C)C	ZINC000048495753	695880274	/nfs/dbraw/zinc/88/02/74/695880274.db2.gz	UQIRMFMSGJIYKB-HNNXBMFYSA-N	-1	0	374.890	3.172	10	30		FGEERM
COc1cc(N=Cc2c([O-])c3ccccc3oc2=O)c(OC)cc1Cl	ZINC000102938636	222315525	/nfs/dbraw/zinc/31/55/25/222315525.db2.gz	VVLVDXSSUFGDLB-PKNBQFBNSA-N	-1	0	359.765	3.455	10	30		FGEERM
N#Cc1cc(F)c(S(=O)(=O)[N-][C@@H]2CCC[C@@H](C(F)(F)F)C2)c(F)c1	ZINC000124152240	495242821	/nfs/dbraw/zinc/24/28/21/495242821.db2.gz	DVXDNGPMVJAIQY-NXEZZACHSA-N	-1	0	368.327	3.236	10	30		FGEERM
CS(=O)(=O)Nc1ccc([C@H](C#N)c2ccc(Cl)cc2)cc1C(=O)[O-]	ZINC000584598731	507429619	/nfs/dbraw/zinc/42/96/19/507429619.db2.gz	FESHLAOTOBACFF-CQSZACIVSA-N	-1	0	364.810	3.065	10	30		FGEERM
Cc1cc([N+](=O)[O-])ccc1S(=O)(=O)[N-]C(=O)c1cccc2cc[nH]c21	ZINC000076843620	700241502	/nfs/dbraw/zinc/24/15/02/700241502.db2.gz	MZMRTONGRFDNQQ-UHFFFAOYSA-N	-1	0	359.363	3.078	10	30		FGEERM
CC[C@@H](C)[C@H](NC(=O)c1ccccc1)C(=O)[N-]S(=O)(=O)C1CCCC1	ZINC000086055402	700370235	/nfs/dbraw/zinc/37/02/35/700370235.db2.gz	GJLUNIOUWLCXNI-CJNGLKHVSA-N	-1	0	366.483	3.060	10	30		FGEERM
N#Cc1ccc(C(F)(F)F)c(N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)c1	ZINC000263546552	497798958	/nfs/dbraw/zinc/79/89/58/497798958.db2.gz	HIZXZPFCGVOGHH-PSASIEDQSA-N	-1	0	352.234	3.276	10	30		FGEERM
CCN1C(=O)/C(=C/c2ccncc2)S/C1=N\c1ccc(C(=O)[O-])c(O)c1	ZINC000016928134	204644595	/nfs/dbraw/zinc/64/45/95/204644595.db2.gz	XENRQLOWFCVIJV-NGDANQHJSA-N	-1	0	369.402	3.109	10	30		FGEERM
Cc1cc([N-]S(=O)(=O)c2ccc(N=Cc3ccccc3O)cc2)no1	ZINC000254441180	497348923	/nfs/dbraw/zinc/34/89/23/497348923.db2.gz	NNTDTSLSEIGTAQ-UHFFFAOYSA-N	-1	0	357.391	3.240	10	30		FGEERM
N#Cc1ccc(N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)c(C(F)(F)F)c1	ZINC000263566387	497800591	/nfs/dbraw/zinc/80/05/91/497800591.db2.gz	WQYFAUHYKIHCTQ-PSASIEDQSA-N	-1	0	352.234	3.276	10	30		FGEERM
N#Cc1cc(C(=O)[O-])c(I)cc1SC(F)(F)F	ZINC000575393124	505971162	/nfs/dbraw/zinc/97/11/62/505971162.db2.gz	ZQWQYANWWGTGPR-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
O=C([O-])C[C@H](CS)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000675078348	571272707	/nfs/dbraw/zinc/27/27/07/571272707.db2.gz	DXRDCOKPIZNSJH-GFCCVEGCSA-N	-1	0	357.431	3.298	10	30		FGEERM
O=C([N-]S(=O)(=O)C1CCOCC1)c1cc2ccccc2c2cccnc12	ZINC000058184500	205255569	/nfs/dbraw/zinc/25/55/69/205255569.db2.gz	LJTXPXJKVHVMAB-UHFFFAOYSA-N	-1	0	370.430	3.201	10	30		FGEERM
COc1ccc(C(=O)/C=C\c2cc(OC)c3c(c2OC)OCO3)c([O-])c1	ZINC000096503748	495011761	/nfs/dbraw/zinc/01/17/61/495011761.db2.gz	ANBDXIBKBYJCPU-DAXSKMNVSA-N	-1	0	358.346	3.043	10	30		FGEERM
N#Cc1c(NC(=O)CC2(C(=O)[O-])Cc3ccccc3C2)sc2c1CCC2	ZINC000238050459	497333574	/nfs/dbraw/zinc/33/35/74/497333574.db2.gz	FJMRTMHBIHXTGR-UHFFFAOYSA-N	-1	0	366.442	3.307	10	30		FGEERM
N#Cc1cc(I)c(C(=O)[O-])cc1SC(F)(F)F	ZINC000514272270	503126459	/nfs/dbraw/zinc/12/64/59/503126459.db2.gz	RFNYBLWKDNCJLS-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
N#C[C@]1(C(=O)[O-])CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000725240430	571233248	/nfs/dbraw/zinc/23/32/48/571233248.db2.gz	FPDZCXPHBLZNKY-OAQYLSRUSA-N	-1	0	362.385	3.236	10	30		FGEERM
CC(C)CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)c1ccc(Cl)cc1)C(C)C	ZINC000048417937	695877106	/nfs/dbraw/zinc/87/71/06/695877106.db2.gz	JVKWAXBSHYHMQX-OAHLLOKOSA-N	-1	0	374.890	3.172	10	30		FGEERM
N#Cc1c(Br)cccc1N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000263563790	713749140	/nfs/dbraw/zinc/74/91/40/713749140.db2.gz	ULSIPMDFILKIEC-RKDXNWHRSA-N	-1	0	363.133	3.020	10	30		FGEERM
CCN1C(=O)/C(=C\c2ccccc2C(=O)[O-])S/C1=N/c1nccs1	ZINC000102319524	209234952	/nfs/dbraw/zinc/23/49/52/209234952.db2.gz	TXXIFMBDMYTHFD-MLNSLSNSSA-N	-1	0	359.432	3.465	10	30		FGEERM
CCN1C(=O)/C(=C/c2cccnc2)S/C1=N\c1ccc(O)cc1C(=O)[O-]	ZINC000016927847	207600925	/nfs/dbraw/zinc/60/09/25/207600925.db2.gz	WRIFLFBNJGWWMH-HNDCDSQRSA-N	-1	0	369.402	3.109	10	30		FGEERM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C=Cc2ccc(F)cc2)cc1	ZINC000033400945	208090906	/nfs/dbraw/zinc/09/09/06/208090906.db2.gz	UQJBOAHFSSEBFF-WCIBSUBMSA-N	-1	0	362.382	3.143	10	30		FGEERM
FC(F)c1n[n-]c(=S)n1N=Cc1c[nH]nc1-c1ccc(Cl)cc1	ZINC000254766176	497351999	/nfs/dbraw/zinc/35/19/99/497351999.db2.gz	ZGLIVANSTKPHQK-UHFFFAOYSA-N	-1	0	354.773	3.430	10	30		FGEERM
O=C([O-])C1CCC(C(=O)NCC#Cc2cccc(C(F)(F)F)c2)CC1	ZINC000194388050	497651091	/nfs/dbraw/zinc/65/10/91/497651091.db2.gz	NBIIMEOMTZKKDY-UHFFFAOYSA-N	-1	0	353.340	3.064	10	30		FGEERM
O=C([O-])C#C[C@@H]1CCCN1C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000725240431	571233227	/nfs/dbraw/zinc/23/32/27/571233227.db2.gz	FUWDPCKJWARIMJ-HNNXBMFYSA-N	-1	0	361.397	3.488	10	30		FGEERM
CN1C(=O)/C(=C/c2ccc(O)cc2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000013688500	207476551	/nfs/dbraw/zinc/47/65/51/207476551.db2.gz	OAWLYMSWJPMNCZ-QNNPSDNZSA-N	-1	0	354.387	3.324	10	30		FGEERM
C=CCn1c(COc2ccc(Cl)cc2C)nnc1SCC(=O)[O-]	ZINC000064871820	494157004	/nfs/dbraw/zinc/15/70/04/494157004.db2.gz	JWWQXASHCIUFRD-UHFFFAOYSA-N	-1	0	353.831	3.182	10	30		FGEERM
N#Cc1cc(C(F)(F)F)ccc1N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000263565328	497800771	/nfs/dbraw/zinc/80/07/71/497800771.db2.gz	VOWPXJAGZXZXMA-NXEZZACHSA-N	-1	0	352.234	3.276	10	30		FGEERM
C[C@H](CS)C(=O)N(CC(=O)[O-])c1ccc(OCc2ccccc2)cc1	ZINC000028754944	493800714	/nfs/dbraw/zinc/80/07/14/493800714.db2.gz	PQBMLKMRCJUPJU-CQSZACIVSA-N	-1	0	359.447	3.249	10	30		FGEERM
NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2cccc3ccccc32)c1=O	ZINC000005528228	493934636	/nfs/dbraw/zinc/93/46/36/493934636.db2.gz	QYXFUHVMKRFUIM-NKFKGCMQSA-N	-1	0	373.441	3.098	10	30		FGEERM
N#Cc1cc(SC(F)(F)F)c(C(=O)[O-])cc1I	ZINC000514272126	503125910	/nfs/dbraw/zinc/12/59/10/503125910.db2.gz	SQXCFDGDWBKDEC-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
O=C([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@@H]1C[C@H]1C1CCCCC1	ZINC000076756292	700239287	/nfs/dbraw/zinc/23/92/87/700239287.db2.gz	RBCDPGSHAJBLFL-QWHCGFSZSA-N	-1	0	352.412	3.456	10	30		FGEERM
COCOc1ccc(C(=O)/C=C/c2ccc3c(c2)OCCCO3)c([O-])c1	ZINC000004277146	207011424	/nfs/dbraw/zinc/01/14/24/207011424.db2.gz	LNFDNKLJNRIIKO-XVNBXDOJSA-N	-1	0	356.374	3.432	10	30		FGEERM
NC(=S)n1[n-]c(-c2ccccc2)c(N=Nc2ccc3ccccc3c2)c1=O	ZINC000005528227	493933996	/nfs/dbraw/zinc/93/39/96/493933996.db2.gz	LKQJTBWZBKRRMT-NKFKGCMQSA-N	-1	0	373.441	3.098	10	30		FGEERM
N#Cc1ccc(I)c(SC(F)(F)F)c1C(=O)[O-]	ZINC000575393071	505971148	/nfs/dbraw/zinc/97/11/48/505971148.db2.gz	YBMWIJNHLUEGNE-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
CCCCS(=O)(=O)[N-]C(=O)[C@H](NC(=O)c1ccc(Cl)cc1)C(C)C	ZINC000048552075	695882473	/nfs/dbraw/zinc/88/24/73/695882473.db2.gz	SGGVQXMUHLASBH-CQSZACIVSA-N	-1	0	374.890	3.181	10	30		FGEERM
O=C([O-])[C@@H](Cc1ccccc1)NC=CC(=O)c1ccc(Br)cc1	ZINC000198717150	713562303	/nfs/dbraw/zinc/56/23/03/713562303.db2.gz	AIKBTUCUFGFUCC-SIFUEBAJSA-N	-1	0	374.234	3.431	10	30		FGEERM
CC(=O)c1sc(NC(=O)c2c[n-]c3cc(F)cc(F)c3c2=O)nc1C	ZINC000032606767	208033275	/nfs/dbraw/zinc/03/32/75/208033275.db2.gz	OEAWGWUBMFFUOL-UHFFFAOYSA-N	-1	0	363.345	3.410	10	30		FGEERM
FC(F)(F)c1n[n-]c(=S)n1N=Cc1ccc(Br)cc1	ZINC000001170355	209385318	/nfs/dbraw/zinc/38/53/18/209385318.db2.gz	MITIYKJRGYHLCO-WCSRMQSCSA-N	-1	0	351.151	3.230	10	30		FGEERM
COCOc1ccc(C(=O)/C=C\c2ccc3c(c2)OCCCO3)c([O-])c1	ZINC000033374039	208089309	/nfs/dbraw/zinc/08/93/09/208089309.db2.gz	LNFDNKLJNRIIKO-CLTKARDFSA-N	-1	0	356.374	3.432	10	30		FGEERM
Cc1cc(C)c2ncc(C#N)c(N3C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C3)c2c1	ZINC000263565784	497800375	/nfs/dbraw/zinc/80/03/75/497800375.db2.gz	VYSXCBKBQUPKKI-ZIAGYGMSSA-N	-1	0	363.339	3.423	10	30		FGEERM
COCCOc1cc2[n-]cc(C#N)c(=O)c2cc1OCc1ccccc1	ZINC000095937935	209086965	/nfs/dbraw/zinc/08/69/65/209086965.db2.gz	MAQNPXCFCQSVOP-UHFFFAOYSA-N	-1	0	350.374	3.004	10	30		FGEERM
N#Cc1c(I)c(C(=O)[O-])ccc1SC(F)(F)F	ZINC000575392594	505971229	/nfs/dbraw/zinc/97/12/29/505971229.db2.gz	IROXRJDJKGUUHO-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
COc1cc2c(c([O-])c1C(=O)/C=C/c1ccc(O)cc1)C[C@@H](O)C(C)(C)O2	ZINC000014557894	220126747	/nfs/dbraw/zinc/12/67/47/220126747.db2.gz	GUQGMEWOCKDLDE-AHKGRUIUSA-N	-1	0	370.401	3.077	10	30	endogenous,in-man	FGEERM
Cc1[nH]nc(-c2ccc(S(=O)(=O)[N-]c3ccc(C#N)cc3)s2)c1C	ZINC000009686773	207281644	/nfs/dbraw/zinc/28/16/44/207281644.db2.gz	MTEBQCHPKMCMOL-UHFFFAOYSA-N	-1	0	358.448	3.428	10	30		FGEERM
N#Cc1ccc(SC(F)(F)F)c(C(=O)[O-])c1I	ZINC000575392158	505971100	/nfs/dbraw/zinc/97/11/00/505971100.db2.gz	CJUGBSJXLLMYEZ-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
O=C([O-])C#CC1CC(NC(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000685949707	571142562	/nfs/dbraw/zinc/14/25/62/571142562.db2.gz	AXZAYROTHMCPJB-UHFFFAOYSA-N	-1	0	361.397	3.392	10	30		FGEERM
Cc1ccc2c(ncc(C#N)c2N2CCC[C@H](C(=O)[O-])C2)c1Br	ZINC000262967019	713732487	/nfs/dbraw/zinc/73/24/87/713732487.db2.gz	APXZAYPZGLLINS-NSHDSACASA-N	-1	0	374.238	3.478	10	30		FGEERM
CN1C(=O)/C(=C/c2ccc(O)c(O)c2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000016934363	211172905	/nfs/dbraw/zinc/17/29/05/211172905.db2.gz	AUCQUDNELHTJCB-FGLCSBSCSA-N	-1	0	370.386	3.030	10	30		FGEERM
CCN1C(=O)/C(=C/c2ccccn2)S/C1=N\c1ccc(C(=O)[O-])c(O)c1	ZINC000016928126	211172356	/nfs/dbraw/zinc/17/23/56/211172356.db2.gz	FCKFXPLFSCGFOK-IRPUWQMBSA-N	-1	0	369.402	3.109	10	30		FGEERM
C=CCn1c(COc2cc(C)c(Cl)c(C)c2)nnc1SCC(=O)[O-]	ZINC000064871678	221154710	/nfs/dbraw/zinc/15/47/10/221154710.db2.gz	JQAADVJBSXDHMA-UHFFFAOYSA-N	-1	0	367.858	3.490	10	30		FGEERM
C=CCc1ccccc1OCc1nnc(S[C@@H](C)C(=O)[O-])n1CC=C	ZINC000027532703	494870762	/nfs/dbraw/zinc/87/07/62/494870762.db2.gz	CCFJXFMHZUTQTA-ZDUSSCGKSA-N	-1	0	359.451	3.337	10	30		FGEERM
N#Cc1cncc(S(=O)(=O)[N-]c2ccc(Br)c(Cl)c2)c1	ZINC000394238443	499561311	/nfs/dbraw/zinc/56/13/11/499561311.db2.gz	LQKWELDQARMACB-UHFFFAOYSA-N	-1	0	372.631	3.170	10	30		FGEERM
CCC(CC)S(=O)(=O)[N-]C(=O)[C@@H](NC(=O)c1ccccc1)[C@@H](C)CC	ZINC000073837872	695973828	/nfs/dbraw/zinc/97/38/28/695973828.db2.gz	PSEQDGMSQKRSOZ-BBRMVZONSA-N	-1	0	368.499	3.306	10	30		FGEERM
C=CCCCCCCCNC(=O)N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000263405809	713744978	/nfs/dbraw/zinc/74/49/78/713744978.db2.gz	TUYRZRMVBIGBSQ-CHWSQXEVSA-N	-1	0	350.381	3.418	10	30		FGEERM
Cc1ccc(S(=O)(=O)[C@H](CC#Cc2ccc(Cl)cc2)C(=O)[O-])cc1	ZINC000006071044	210108747	/nfs/dbraw/zinc/10/87/47/210108747.db2.gz	PZCCKADCRMBHIC-QGZVFWFLSA-N	-1	0	362.834	3.317	10	30	in-man	FGEERM
N#Cc1c(=O)[n-]c(SCc2ccc([N+](=O)[O-])cc2)nc1-c1ccco1	ZINC000020479716	211280586	/nfs/dbraw/zinc/28/05/86/211280586.db2.gz	HZKHNQPAPNLLFO-UHFFFAOYSA-N	-1	0	354.347	3.102	10	30		FGEERM
CCCCCC(=O)/C=C/[C@@H]1[C@H](O)C[C@H](O)[C@@H]1C/C=C\CCCC(=O)[O-]	ZINC000013339030	211031152	/nfs/dbraw/zinc/03/11/52/211031152.db2.gz	LOLJEILMPWPILA-DOKGLVEFSA-N	-1	0	352.471	3.251	10	30		FGEERM
C#CCOc1cc(/C=C/C(=O)Nc2ccccc2C(=O)[O-])ccc1OC	ZINC000049033167	221017764	/nfs/dbraw/zinc/01/77/64/221017764.db2.gz	AZNDZKQTYKZVSR-PKNBQFBNSA-N	-1	0	351.358	3.057	10	30		FGEERM
C[C@@H](Cc1ccc(NC(=O)[C@H](C)Oc2ccccc2C#N)cc1)C(=O)[O-]	ZINC000191385606	496745161	/nfs/dbraw/zinc/74/51/61/496745161.db2.gz	YGDZZRMISUSPAC-KBPBESRZSA-N	-1	0	352.390	3.227	10	30		FGEERM
Cc1cc(C)n(-c2nnc(C)n2N=Cc2cc(Cl)cc(Cl)c2[O-])n1	ZINC000254667657	497350185	/nfs/dbraw/zinc/35/01/85/497350185.db2.gz	CLIKVXLRRMBSTQ-UHFFFAOYSA-N	-1	0	365.224	3.284	10	30		FGEERM
N#Cc1cc(C(=O)[O-])cc(I)c1SC(F)(F)F	ZINC000575392216	505970856	/nfs/dbraw/zinc/97/08/56/505970856.db2.gz	DQHVTCAALCBMKF-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
C[C@@H](Oc1ccc(Cl)cc1Cl)C(=O)C(C#N)=C([O-])c1nccn1C	ZINC000122871810	700696797	/nfs/dbraw/zinc/69/67/97/700696797.db2.gz	KRVTWYBCVJHMGL-KOLCDFICSA-N	-1	0	366.204	3.086	10	30		FGEERM
Cc1ccc(S(=O)(=O)[C@@H](CC#Cc2ccc(Cl)cc2)C(=O)[O-])cc1	ZINC000006071041	210107252	/nfs/dbraw/zinc/10/72/52/210107252.db2.gz	PZCCKADCRMBHIC-KRWDZBQOSA-N	-1	0	362.834	3.317	10	30	in-man	FGEERM
CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2[O-])S/C1=N\c1cccc(O)c1	ZINC000016937144	211173109	/nfs/dbraw/zinc/17/31/09/211173109.db2.gz	OWMLBVCMOMYBKI-PSVVNQOISA-N	-1	0	371.374	3.240	10	30		FGEERM
CCN1C(=O)/C(=C/c2ccccn2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000016932143	211171855	/nfs/dbraw/zinc/17/18/55/211171855.db2.gz	OCBFDRMYJRNVAM-GZNJHTOZSA-N	-1	0	353.403	3.404	10	30		FGEERM
Cc1csc(/N=C2/S/C(=C/c3ccccc3C(=O)[O-])C(=O)N2C)n1	ZINC000016905976	211171444	/nfs/dbraw/zinc/17/14/44/211171444.db2.gz	KVTLGLYOTTYUEB-VNTGNJGSSA-N	-1	0	359.432	3.384	10	30		FGEERM
CC(C)[C@H](C(=O)[O-])c1ccc(N2CC(=O)C(c3ccccc3)=C2N)cc1	ZINC000003209655	210453543	/nfs/dbraw/zinc/45/35/43/210453543.db2.gz	IIRPNNQYOAAYKS-SFHVURJKSA-N	-1	0	350.418	3.227	10	30		FGEERM
C=CC[C@]1(C(=O)[O-])c2ccccc2C(=O)N1Cc1ccc([N+](=O)[O-])cc1	ZINC000064873771	221154500	/nfs/dbraw/zinc/15/45/00/221154500.db2.gz	QPQUJYDNUGBTEL-LJQANCHMSA-N	-1	0	352.346	3.107	10	30		FGEERM
C=CCOc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(F)cc1	ZINC000222986583	497031621	/nfs/dbraw/zinc/03/16/21/497031621.db2.gz	YJLSXJLJBZZSBR-UHFFFAOYSA-N	-1	0	352.343	3.100	10	30		FGEERM
CCC(CC)S(=O)(=O)[N-]C(=O)[C@H](NC(=O)c1ccccc1C)C(C)C	ZINC000073838447	695973831	/nfs/dbraw/zinc/97/38/31/695973831.db2.gz	YRXKLVSVZXCHAT-MRXNPFEDSA-N	-1	0	368.499	3.224	10	30		FGEERM
O=C([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])[C@H]1C[C@H]1C1CCCCC1	ZINC000076756294	700239423	/nfs/dbraw/zinc/23/94/23/700239423.db2.gz	RBCDPGSHAJBLFL-STQMWFEESA-N	-1	0	352.412	3.456	10	30		FGEERM
CN1C(=O)/C(=C/c2ccccc2F)S/C1=N\c1ccc(C(=O)[O-])c(O)c1	ZINC000016931071	211172048	/nfs/dbraw/zinc/17/20/48/211172048.db2.gz	XPVQYLZJCKMRTQ-HNDCDSQRSA-N	-1	0	372.377	3.463	10	30		FGEERM
CCn1c2ccccc2c2nnc(N=NCc3ccc(C(=O)[O-])cc3)nc21	ZINC000064981454	221161409	/nfs/dbraw/zinc/16/14/09/221161409.db2.gz	ZVGRPFXSCVKBQR-RGVLZGJSSA-N	-1	0	360.377	3.144	10	30		FGEERM
Cc1nc(SCC(=O)Nc2ccc(O)c(C(=O)[O-])c2)c(C#N)c(C)c1C	ZINC000005587267	493936656	/nfs/dbraw/zinc/93/66/56/493936656.db2.gz	UQDMTWJCIDIHEZ-UHFFFAOYSA-N	-1	0	371.418	3.013	10	30		FGEERM
N#Cc1cc(I)c(SC(F)(F)F)c(C(=O)[O-])c1	ZINC000575392182	505970875	/nfs/dbraw/zinc/97/08/75/505970875.db2.gz	CSCBQSCQRBDFDA-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
N#Cc1c(SC(F)(F)F)ccc(I)c1C(=O)[O-]	ZINC000575392973	505971143	/nfs/dbraw/zinc/97/11/43/505971143.db2.gz	SDHSNDODIWNZEW-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
N#Cc1cc(SC(F)(F)F)c(I)cc1C(=O)[O-]	ZINC000514272123	503126245	/nfs/dbraw/zinc/12/62/45/503126245.db2.gz	PAIGQKUALGVLAX-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
O=[N+]([O-])c1cc(Cl)cc(/C=N/NC(=S)Nc2ccccc2)c1[O-]	ZINC000005800051	493943507	/nfs/dbraw/zinc/94/35/07/493943507.db2.gz	REGLPNUIRPNPAJ-LZYBPNLTSA-N	-1	0	350.787	3.274	10	30		FGEERM
N#Cc1cc(I)cc(C(=O)[O-])c1SC(F)(F)F	ZINC000575393036	505970918	/nfs/dbraw/zinc/97/09/18/505970918.db2.gz	WGSICUHPKZKBJZ-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
CN1C(=O)/C(=C/c2ccccc2O)S/C1=N\c1ccccc1C(=O)[O-]	ZINC000016934070	211173513	/nfs/dbraw/zinc/17/35/13/211173513.db2.gz	WSCYJFCTTJEUQA-QNNPSDNZSA-N	-1	0	354.387	3.324	10	30		FGEERM
CCCCNC(=O)[N-]S(=O)(=O)c1ccc(N=Cc2cccs2)cc1	ZINC000254700187	497349841	/nfs/dbraw/zinc/34/98/41/497349841.db2.gz	HISZPWWZUGFOKW-UHFFFAOYSA-N	-1	0	365.480	3.287	10	30		FGEERM
C=C(C)COc1cccc(NC(=O)N2C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C2)c1	ZINC000263455415	497784979	/nfs/dbraw/zinc/78/49/79/497784979.db2.gz	BXXNTLMIOMTTSN-ZIAGYGMSSA-N	-1	0	372.343	3.368	10	30		FGEERM
N#Cc1c(I)cc(SC(F)(F)F)cc1C(=O)[O-]	ZINC000514272238	503126205	/nfs/dbraw/zinc/12/62/05/503126205.db2.gz	FDZNGYWUARCERB-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
CN1C(=O)/C(=C/c2cccc(O)c2)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000016934360	211173230	/nfs/dbraw/zinc/17/32/30/211173230.db2.gz	DJZDWXAXMUHKRG-QNNPSDNZSA-N	-1	0	354.387	3.324	10	30		FGEERM
CCN1C(=O)/C(=C/c2cccn2C)S/C1=N\c1ccc(C(=O)[O-])cc1	ZINC000016932160	211172306	/nfs/dbraw/zinc/17/23/06/211172306.db2.gz	PMFUWVRHPFAHKW-WWZTWJSKSA-N	-1	0	355.419	3.347	10	30		FGEERM
N#Cc1c(C(=O)[O-])ccc(I)c1SC(F)(F)F	ZINC000514272510	503126167	/nfs/dbraw/zinc/12/61/67/503126167.db2.gz	XXZSGTNFSVSFAZ-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
CC(C)CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)C=Cc1ccccc1)C(C)C	ZINC000048530881	695881939	/nfs/dbraw/zinc/88/19/39/695881939.db2.gz	MGDUYJXRANFNNU-QXPKXGMISA-N	-1	0	366.483	3.131	10	30		FGEERM
COc1ccc(N2C(=O)[C@@H](CC(=O)[O-])S/C2=N\C2CCCCC2)cc1	ZINC000004709264	210228479	/nfs/dbraw/zinc/22/84/79/210228479.db2.gz	XSVCNYJGMXUJIS-RAJOGRCSSA-N	-1	0	362.451	3.307	10	30		FGEERM
O=C([O-])c1ccc(/N=C2/NC(=O)C(=Cc3nc4ccccc4[nH]3)S2)cc1	ZINC000016936533	211173545	/nfs/dbraw/zinc/17/35/45/211173545.db2.gz	ZCJMVQSHCAMVLU-ZROIWOOFSA-N	-1	0	364.386	3.153	10	30		FGEERM
COc1ccccc1/C=C1\S/C(=N\c2ccc(C(=O)[O-])cc2)NC1=O	ZINC000016936457	211173451	/nfs/dbraw/zinc/17/34/51/211173451.db2.gz	IMBMBUYEVWVZFF-GDNBJRDFSA-N	-1	0	354.387	3.285	10	30		FGEERM
CCN1C(=O)/C(=C/c2cccnc2)S/C1=N\c1ccccc1C(=O)[O-]	ZINC000016931943	211172246	/nfs/dbraw/zinc/17/22/46/211172246.db2.gz	PXZVZUUNTAQKDO-IRPUWQMBSA-N	-1	0	353.403	3.404	10	30		FGEERM
C=CCN1C(=O)/C(=C/c2ccc[nH]2)S/C1=N\c1ccc(O)cc1C(=O)[O-]	ZINC000016927080	211171871	/nfs/dbraw/zinc/17/18/71/211171871.db2.gz	FYEFBKKMVYIQJC-NGDANQHJSA-N	-1	0	369.402	3.209	10	30		FGEERM
C=CCc1ccccc1OCc1nnc(S[C@H](C)C(=O)[O-])n1CC=C	ZINC000027532700	220537273	/nfs/dbraw/zinc/53/72/73/220537273.db2.gz	CCFJXFMHZUTQTA-CYBMUJFWSA-N	-1	0	359.451	3.337	10	30		FGEERM
COc1cc([O-])c(C(=O)/C=C\c2cc(OC)c(OC)cc2OC)c(OC)c1	ZINC000095931756	494990793	/nfs/dbraw/zinc/99/07/93/494990793.db2.gz	VHCQVGQULWFQTM-SREVYHEPSA-N	-1	0	374.389	3.331	10	30		FGEERM
CCCCCOc1ccc(C=Nn2c(=O)c(C)n[n-]c2=S)cc1OC	ZINC000103744264	520250898	/nfs/dbraw/zinc/25/08/98/520250898.db2.gz	JVBAMQLKYBQNMG-WQRHYEAKSA-N	-1	0	362.455	3.069	10	30		FGEERM
CC(C)CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)c1ccccc1Cl)C(C)C	ZINC000048579237	695883814	/nfs/dbraw/zinc/88/38/14/695883814.db2.gz	JSXHGNBOCLZWPN-HNNXBMFYSA-N	-1	0	374.890	3.172	10	30		FGEERM
O=C(CCCc1ccccn1)[N-]S(=O)(=O)c1ccc2c(c1)CCCO2	ZINC000091125510	700413677	/nfs/dbraw/zinc/41/36/77/700413677.db2.gz	SCLRKGCOCUHNOV-UHFFFAOYSA-N	-1	0	360.435	3.075	10	30		FGEERM
CC[C@@H](C)C=C(C)C=CC(=O)c1c(O)c(-c2ccc(O)cc2)cn([O-])c1=O	ZINC000103534977	291068686	/nfs/dbraw/zinc/06/86/86/291068686.db2.gz	CTVXZPCIKHNFLS-UCFWAISOSA-N	-1	0	369.417	3.100	10	30	biogenic,in-vitro	FGEERM
C=CCN1C(=O)/C(=C/c2ccco2)S/C1=N\c1ccc(C(=O)[O-])c(O)c1	ZINC000016927371	220196712	/nfs/dbraw/zinc/19/67/12/220196712.db2.gz	OPBNCTCSSBGLSN-QNNPSDNZSA-N	-1	0	370.386	3.473	10	30		FGEERM
C=CCn1c(CCCOc2ccc(C)cc2C)nnc1SCC(=O)[O-]	ZINC000064872087	221154372	/nfs/dbraw/zinc/15/43/72/221154372.db2.gz	GZUVRWFTUNHWSH-UHFFFAOYSA-N	-1	0	361.467	3.269	10	30		FGEERM
Cn1ccnc1C([O-])=C(C#N)C(=O)[C@H]1C[C@@H]1c1ccc(Cl)c(Cl)c1	ZINC000123336461	700703420	/nfs/dbraw/zinc/70/34/20/700703420.db2.gz	MBHFUJZTBGAAIJ-GRYCIOLGSA-N	-1	0	362.216	3.422	10	30		FGEERM
[O-]c1c(Cl)cc(Cl)cc1/C=N/NC(=S)N[C@@H]1C[C@@H]2C=C[C@H]1C2	ZINC000013657690	220081603	/nfs/dbraw/zinc/08/16/03/220081603.db2.gz	ZUCDYGYJQSHVOW-DVQWXKOXSA-N	-1	0	356.278	3.462	10	30		FGEERM
C=CCn1c(CCCOc2ccc(Cl)cc2)nnc1SCC(=O)[O-]	ZINC000064872027	221154840	/nfs/dbraw/zinc/15/48/40/221154840.db2.gz	XHMVABJZFHSUCZ-UHFFFAOYSA-N	-1	0	367.858	3.306	10	30		FGEERM
C=CCOc1ccc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(C)cc3)C2=O)cc1	ZINC000006798449	132371450	/nfs/dbraw/zinc/37/14/50/132371450.db2.gz	LHXSDTQBZZVOIL-AQTBWJFISA-N	-1	0	362.385	3.226	10	30		FGEERM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)C=Cc2ccc(C)cc2)cc1	ZINC000096508048	222122785	/nfs/dbraw/zinc/12/27/85/222122785.db2.gz	BBCQXYSGEGIZDH-GHXNOFRVSA-N	-1	0	358.419	3.312	10	30		FGEERM
CC(C)Oc1ccc(S(=O)(=O)[N-]C(=O)c2sccc2C#N)cc1	ZINC000091127314	700414587	/nfs/dbraw/zinc/41/45/87/700414587.db2.gz	ARKLMGYETCLFEC-UHFFFAOYSA-N	-1	0	350.421	3.100	10	30		FGEERM
C[C@@H](CS)C(=O)N(CC(=O)[O-])c1ccc(OCc2ccccc2)cc1	ZINC000028754941	493800442	/nfs/dbraw/zinc/80/04/42/493800442.db2.gz	PQBMLKMRCJUPJU-AWEZNQCLSA-N	-1	0	359.447	3.249	10	30		FGEERM
O=P([O-])([O-])OC(C#CC[NH+]1CCCC1)(c1ccccc1)c1ccccc1	ZINC000034064277	494065234	/nfs/dbraw/zinc/06/52/34/494065234.db2.gz	JYHYNWDPSMBHNH-UHFFFAOYSA-N	-1	0	371.373	3.139	10	30		FGEERM
Cc1nc(=O)c2c(-c3ccccc3)c(C#N)c(=O)n(-c3ccc(F)cc3)c2[n-]1	ZINC000039123728	494119990	/nfs/dbraw/zinc/11/99/90/494119990.db2.gz	OBYBQHGIRNLYOT-UHFFFAOYSA-N	-1	0	372.359	3.473	10	30		FGEERM
C=CCOc1ccc(C=Cc2nc(C)c(CCC(=O)[O-])c(=O)[nH]2)cc1Cl	ZINC000195503595	496943007	/nfs/dbraw/zinc/94/30/07/496943007.db2.gz	QKYLCMDWDDWWDF-VMPITWQZSA-N	-1	0	374.824	3.484	10	30		FGEERM
CS(=O)(=O)Nc1ccc([C@@H](C#N)c2ccc(Cl)cc2)cc1C(=O)[O-]	ZINC000584598725	507429560	/nfs/dbraw/zinc/42/95/60/507429560.db2.gz	FESHLAOTOBACFF-AWEZNQCLSA-N	-1	0	364.810	3.065	10	30		FGEERM
CC(C)CC(=O)N[C@H](C(=O)[N-]S(=O)(=O)C=Cc1ccccc1)C(C)C	ZINC000048530879	695881872	/nfs/dbraw/zinc/88/18/72/695881872.db2.gz	MGDUYJXRANFNNU-MQNTZWLQSA-N	-1	0	366.483	3.131	10	30		FGEERM
CC(C)(C)c1ccc(S(=O)(=O)[N-]C(=O)c2sccc2C#N)s1	ZINC000160472033	705254385	/nfs/dbraw/zinc/25/43/85/705254385.db2.gz	AWBQVEWFGSWMPT-UHFFFAOYSA-N	-1	0	354.478	3.097	10	30		FGEERM
N#Cc1cccc(CSc2nc3ccccc3c(=O)n2CCC(=O)[O-])c1	ZINC000013221347	220061201	/nfs/dbraw/zinc/06/12/01/220061201.db2.gz	PMRGQMNKLAQCSX-UHFFFAOYSA-N	-1	0	365.414	3.035	10	30		FGEERM
O=C([O-])c1ccc(/N=C2/NC(=O)/C(=C/c3ccccc3[N+](=O)[O-])S2)cc1	ZINC000016936517	220197053	/nfs/dbraw/zinc/19/70/53/220197053.db2.gz	XSOAZQDIIFFAMG-ZROIWOOFSA-N	-1	0	369.358	3.185	10	30		FGEERM
COc1ccc(C(=O)/C=C\c2cc3c(c(OC)c2OC)OCO3)c([O-])c1	ZINC000096503757	222123025	/nfs/dbraw/zinc/12/30/25/222123025.db2.gz	LTTPUADQUCERIP-DAXSKMNVSA-N	-1	0	358.346	3.043	10	30		FGEERM
Cc1cc(F)cc2c1ncc(C#N)c2N1C[C@@H](C(=O)[O-])[C@H](C(F)(F)F)C1	ZINC000263567222	497800688	/nfs/dbraw/zinc/80/06/88/497800688.db2.gz	XHBJRTTZSLJZMT-CHWSQXEVSA-N	-1	0	367.302	3.253	10	30		FGEERM
N#C[C@@]1(C(=O)[O-])CCN(C(=O)OCC2c3ccccc3-c3ccccc32)C1	ZINC000725240429	571233236	/nfs/dbraw/zinc/23/32/36/571233236.db2.gz	FPDZCXPHBLZNKY-NRFANRHFSA-N	-1	0	362.385	3.236	10	30		FGEERM
CC(C)CC(=O)N[C@@H](C(=O)[N-]S(=O)(=O)c1ccccc1Cl)C(C)C	ZINC000048579240	695883816	/nfs/dbraw/zinc/88/38/16/695883816.db2.gz	JSXHGNBOCLZWPN-OAHLLOKOSA-N	-1	0	374.890	3.172	10	30		FGEERM
CN1C(=O)/C(=C/c2cc([N+](=O)[O-])ccc2[O-])S/C1=N\c1ccc(O)cc1	ZINC000016937010	220196591	/nfs/dbraw/zinc/19/65/91/220196591.db2.gz	BRYNVZOGSDNBCY-SJPQCXBQSA-N	-1	0	371.374	3.240	10	30		FGEERM
C=CCn1c(SCC(=O)[O-])nnc1-c1ccc(Br)cc1	ZINC000028051340	493774789	/nfs/dbraw/zinc/77/47/89/493774789.db2.gz	KGNZHGAWBFDGQZ-UHFFFAOYSA-N	-1	0	354.229	3.070	10	30		FGEERM
CC(C)Oc1ccc(C(=O)[O-])cc1NC(=O)[C@@H](C)Oc1ccccc1C#N	ZINC000262391118	497548508	/nfs/dbraw/zinc/54/85/08/497548508.db2.gz	KJSWHUZAJXBZMJ-CYBMUJFWSA-N	-1	0	368.389	3.450	10	30		FGEERM
CC(C)O[C@H]1Oc2ccccc2C(=O)C1=CNc1cccc(C(=O)[O-])c1O	ZINC000584660011	507436686	/nfs/dbraw/zinc/43/66/86/507436686.db2.gz	ATFYNLOIZAAEJI-JYHGAKRHSA-N	-1	0	369.373	3.413	10	30		FGEERM
C/C=C\[C@@H]1C=C[C@@H]2C[C@H](C)CC[C@@H]2[C@]1(C)C(=O)C1=C([O-])[C@@H](CO)N(C)C1=O	ZINC000306147070	518565471	/nfs/dbraw/zinc/56/54/71/518565471.db2.gz	SLOQQJFOWFUUMP-UYZRTPAHSA-N	-1	0	373.493	3.021	10	30		FGEERM
CC[C@H](C)[C@H](NC(=O)c1ccccc1)C(=O)[N-]S(=O)(=O)C1CCCC1	ZINC000086055403	700370367	/nfs/dbraw/zinc/37/03/67/700370367.db2.gz	GJLUNIOUWLCXNI-BBRMVZONSA-N	-1	0	366.483	3.060	10	30		FGEERM
N#Cc1ccsc1C(=O)[N-]S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000158580823	705191124	/nfs/dbraw/zinc/19/11/24/705191124.db2.gz	KJAADIIGEAMCSH-UHFFFAOYSA-N	-1	0	361.231	3.045	10	30		FGEERM
N#Cc1ccc(CSCC(=O)N2[C@@H]3CCCC[C@@H]3C[C@H]2C(=O)[O-])cc1	ZINC000262368273	497546227	/nfs/dbraw/zinc/54/62/27/497546227.db2.gz	LCYDFBQTZBTCSB-ZACQAIPSSA-N	-1	0	358.463	3.036	10	30		FGEERM
N#Cc1cnc2c(Br)cccc2c1N1CCC[C@@H](C(=O)[O-])C1	ZINC000263437669	497781898	/nfs/dbraw/zinc/78/18/98/497781898.db2.gz	VWBORIOSTBXCCC-SNVBAGLBSA-N	-1	0	360.211	3.170	10	30		FGEERM
Cc1cc(O)c2c(c1)C(=O)C(c1c(C)cc3c(c1[O-])C(=O)C=CC3=O)=CC2=O	ZINC000008234342	560207875	/nfs/dbraw/zinc/20/78/75/560207875.db2.gz	WRFTYMHHWSAKSK-UHFFFAOYSA-N	-1	0	374.348	3.112	10	30	biogenic,in-vitro	FGEERM
N#Cc1c(I)cc(C(=O)[O-])cc1SC(F)(F)F	ZINC000514272248	503125821	/nfs/dbraw/zinc/12/58/21/503125821.db2.gz	KBKQZKXUWOESDI-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
N#Cc1c(I)ccc(SC(F)(F)F)c1C(=O)[O-]	ZINC000514272001	503126398	/nfs/dbraw/zinc/12/63/98/503126398.db2.gz	KXOKJCZESBZGRJ-UHFFFAOYSA-N	-1	0	373.093	3.473	10	30		FGEERM
Cc1c(C(F)(F)F)cccc1S(=O)(=O)[N-]C(=O)c1sccc1C#N	ZINC000178969562	705683769	/nfs/dbraw/zinc/68/37/69/705683769.db2.gz	UHYIFBNDHQJHGN-UHFFFAOYSA-N	-1	0	374.365	3.066	10	30		FGEERM