smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(CC#N)c2C)c1Cl	ZINC000013801630	562994065	/nfs/dbraw/zinc/99/40/65/562994065.db2.gz	KMHLVJAMVJZVMR-UHFFFAOYSA-N	-1	0	478.983	4.742	1	30		JJEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)Cc1ccc(-c2ccccc2)cc1	ZINC000013911091	563004538	/nfs/dbraw/zinc/00/45/38/563004538.db2.gz	WDDFKXGAVAJHQF-RDGATRHJSA-N	-1	0	458.583	4.736	1	30		JJEFRM
CCCCCCCCCCCCn1nnc(CS(=O)(=O)[N-]c2c(OC)cc(OC)cc2OC)n1	ZINC000014277188	563005806	/nfs/dbraw/zinc/00/58/06/563005806.db2.gz	WQTLXODCHHXROO-UHFFFAOYSA-N	-1	0	497.662	4.562	1	30		JJEFRM
COc1ccc([N-]S(=O)(=O)c2cc([N+](=O)[O-])ccc2N=NCc2c(C)[nH]c3ccccc32)cc1	ZINC000025195094	563020442	/nfs/dbraw/zinc/02/04/42/563020442.db2.gz	VEZYXSZHBCPZGV-OYKKKHCWSA-N	-1	0	479.518	4.640	1	30		JJEFRM
O=C([O-])c1cc(-c2ccc(C=NN=c3[nH]c4nonc4nc3Nc3ccccc3F)o2)ccc1Cl	ZINC000025809402	563020561	/nfs/dbraw/zinc/02/05/61/563020561.db2.gz	XXNPEDWWYRIJFR-KIBLKLHPSA-N	-1	0	493.842	4.953	1	30		JJEFRM
O=C([N-]S(=O)(=O)c1ccc(Cl)cc1)c1ccc(Br)cc1Br	ZINC000028461140	563064663	/nfs/dbraw/zinc/06/46/63/563064663.db2.gz	MXAVKSDRMSOCKE-UHFFFAOYSA-N	-1	0	453.539	4.559	1	30		JJEFRM
N#Cc1ccc([C@H]2C[C@@H]2c2cccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)c2)c(C(=O)[O-])c1	ZINC000028819176	563080392	/nfs/dbraw/zinc/08/03/92/563080392.db2.gz	RJLMEPLXBWYJFN-FGZHOGPDSA-N	-1	0	478.957	4.932	1	30		JJEFRM
COc1ccc(C(=O)/C(Cc2cccc(OC)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1	ZINC000029475757	563104947	/nfs/dbraw/zinc/10/49/47/563104947.db2.gz	NYLPOSGITCOOBC-ATJXCDBQSA-N	-1	0	460.511	4.672	1	30		JJEFRM
N#Cc1ccc(CN(C(=O)c2ccncc2)c2ncc(C([O-])(C(F)(F)F)C(F)(F)F)s2)cc1	ZINC000034249171	563112700	/nfs/dbraw/zinc/11/27/00/563112700.db2.gz	UUTVPZFWWRDNSL-UHFFFAOYSA-N	-1	0	486.397	4.569	1	30		JJEFRM
Cc1[n-]n(C(C)C)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2	ZINC000040950495	563159414	/nfs/dbraw/zinc/15/94/14/563159414.db2.gz	QLFRHAHRESFSML-QHCPKHFHSA-N	-1	0	461.484	4.556	1	30		JJEFRM
C=C1[C@@H]2CC[C@]3(C)[C@H](CC=C4[C@@H]5[C@](C)(O)[C@H](C)CC[C@]5(C(=O)[O-])CC[C@]43C)[C@@]2(C)C[C@@H](O)[C@H]1O	ZINC000095919190	291534086	/nfs/dbraw/zinc/53/40/86/291534086.db2.gz	QRPFFPUQCMWINA-JIKAETDZSA-N	-1	0	472.666	4.705	1	30	biogenic,in-vitro	JJEFRM
CC(C)(C)C(=O)c1ccc(C(=O)O/C(=N\OCC(=O)[O-])c2ccc(C(=O)C(C)(C)C)cc2)cc1	ZINC000002014115	562924591	/nfs/dbraw/zinc/92/45/91/562924591.db2.gz	XPLQLBZPFGTVBN-VYIQYICTSA-N	-1	0	467.518	4.764	1	30		JJEFRM
COc1ccccc1[N-]S(=O)(=O)c1ccc2oc(SCc3ccc(C#N)cc3)nc2c1	ZINC000003228924	562926825	/nfs/dbraw/zinc/92/68/25/562926825.db2.gz	WHTITULTEDXNBO-UHFFFAOYSA-N	-1	0	451.529	4.801	3	30	aggregator	JJEFRM
C=C(C)[C@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@@H](c1ccc(O)cc1O)[C@@H](O)C2=O	ZINC000006001635	562936010	/nfs/dbraw/zinc/93/60/10/562936010.db2.gz	QKEDJCCCNZWOBS-LBWWVAKVSA-N	-1	0	454.519	4.580	1	30		JJEFRM
COc1cccc(-c2cc(C(=O)[O-])ccc2CO[C@H](c2cncn2C)c2ccc(C#N)cc2)c1	ZINC000013559197	562974680	/nfs/dbraw/zinc/97/46/80/562974680.db2.gz	MZCYDGZFCYOBCQ-SANMLTNESA-N	-1	0	453.498	4.972	1	30		JJEFRM
C/C(=N\O)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl	ZINC000013560328	562975368	/nfs/dbraw/zinc/97/53/68/562975368.db2.gz	LPTIMJISNYKXKZ-SSDVNMTOSA-N	-1	0	482.971	4.566	1	30		JJEFRM
COc1cc(S(=O)(=O)Nc2ccc(C)cc2)ccc1N=Cc1c(C)[n-]n(-c2ccccc2)c1=O	ZINC000017723208	563014263	/nfs/dbraw/zinc/01/42/63/563014263.db2.gz	AUSHKZQFDAGORY-WGOQTCKBSA-N	-1	0	476.558	4.755	1	30		JJEFRM
Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2cccc3ccccc32)C(=O)[O-])cc1	ZINC000026499237	563028911	/nfs/dbraw/zinc/02/89/11/563028911.db2.gz	PECKPZOVWLMFRH-FYYLOGMGSA-N	-1	0	453.629	4.740	1	30		JJEFRM
Cc1cccc(C#N)c1OC(C)(C)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1	ZINC000027736197	563050901	/nfs/dbraw/zinc/05/09/01/563050901.db2.gz	QIRFHKDNAAHHQN-HSRMANRPSA-N	-1	0	450.535	4.961	1	30		JJEFRM
Cc1ccc(OC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c3cccnc3)O2)c(C#N)c1	ZINC000027746237	563051179	/nfs/dbraw/zinc/05/11/79/563051179.db2.gz	ZFOIWGFSCMNLFS-NHJGRUGCSA-N	-1	0	450.535	4.961	1	30		JJEFRM
CCCCCNC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1cccc(Br)c1	ZINC000028710465	563076242	/nfs/dbraw/zinc/07/62/42/563076242.db2.gz	UNVUFLCCQAWSRO-UHFFFAOYSA-N	-1	0	486.344	4.532	1	30		JJEFRM
COc1ccc(C/C(C(=O)c2ccc(OC)cc2)=C(/C(=O)[O-])c2ccc3nsnc3c2)cc1	ZINC000029464838	563104076	/nfs/dbraw/zinc/10/40/76/563104076.db2.gz	YHQZKVIWXDVHOS-ATJXCDBQSA-N	-1	0	460.511	4.672	1	30		JJEFRM
COc1cc(/C=C2\S/C(=N\c3ccccc3)N(c3ccccc3)C2=O)ccc1OCC(=O)[O-]	ZINC000035211794	563119352	/nfs/dbraw/zinc/11/93/52/563119352.db2.gz	IATFNKJSEGVUFP-GZAOZUBMSA-N	-1	0	460.511	4.967	1	30		JJEFRM
CC(C)(Oc1ccc(F)cc1C#N)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1	ZINC000036242289	563124809	/nfs/dbraw/zinc/12/48/09/563124809.db2.gz	HPSQIZCEFQTPOE-MYOFOUJESA-N	-1	0	454.498	4.791	1	30		JJEFRM
CCCCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1	ZINC000038142579	563131336	/nfs/dbraw/zinc/13/13/36/563131336.db2.gz	MBLVXQPJYCMRNA-OWSFEGEDSA-N	-1	0	463.538	4.713	1	30		JJEFRM
N#Cc1ccc(C(=O)c2c([O-])n(-c3ccc(Cl)cc3)n(-c3ccc(Cl)cc3)c2=O)cc1	ZINC000040791310	563148604	/nfs/dbraw/zinc/14/86/04/563148604.db2.gz	KYVXWCIXESEBHH-UHFFFAOYSA-N	-1	0	450.281	4.743	1	30		JJEFRM
CCCCCCCCCCCCCC(=O)N1CCN(Cc2ccc(-c3nc(=O)o[n-]3)cc2)C(=O)C1	ZINC000049784798	563203722	/nfs/dbraw/zinc/20/37/22/563203722.db2.gz	HJJOKQOHNJVJFG-UHFFFAOYSA-N	-1	0	484.641	4.902	1	30		JJEFRM
C=C(C)[C@H](CCC(C)(C)O)Cc1c([O-])cc(OC)c2c(=O)cc(-c3ccc(O)cc3O)oc12	ZINC000033832173	291532440	/nfs/dbraw/zinc/53/24/40/291532440.db2.gz	XHKJFVBDJVBISC-OAHLLOKOSA-N	-1	0	454.519	4.871	1	30	biogenic,in-vitro	JJEFRM
CCCCCC[C@@H]1CC#C[C@@H](c2ccccc2)c2cc(O)c(OC)cc2CCC(=O)C(O)=C1[O-]	ZINC000085631600	560067730	/nfs/dbraw/zinc/06/77/30/560067730.db2.gz	KMAXAXAAOSGBFU-XZFDQLJLSA-N	-1	0	462.586	4.958	1	30	biogenic,in-vitro	JJEFRM
N#CCCN(CCC#N)c1ccc(/C=C2\N=C(c3ccccc3)N(c3ccc(C(=O)[O-])cc3)C2=O)cc1	ZINC000005582261	562934351	/nfs/dbraw/zinc/93/43/51/562934351.db2.gz	JXZMFFWUFBCJMH-QOMWVZHYSA-N	-1	0	489.535	4.853	1	30		JJEFRM
COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)ccc1O[C@@H](C)C(=O)[O-]	ZINC000008396046	562939018	/nfs/dbraw/zinc/93/90/18/562939018.db2.gz	SLOXYCFIBLYCLA-YQXOYYECSA-N	-1	0	478.526	4.944	1	30		JJEFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(C)c2C#N)c1Cl	ZINC000013560324	562975346	/nfs/dbraw/zinc/97/53/46/562975346.db2.gz	JOBUYXCZCOHOSS-UHFFFAOYSA-N	-1	0	464.956	4.548	1	30		JJEFRM
Cc1onc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(CC#N)c2C)c1Cl	ZINC000013801686	562994143	/nfs/dbraw/zinc/99/41/43/562994143.db2.gz	FBGBBRHEZOFDIS-UHFFFAOYSA-N	-1	0	478.983	4.742	1	30		JJEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)Cc1cccc(-c2ccccc2)c1	ZINC000013911089	563004506	/nfs/dbraw/zinc/00/45/06/563004506.db2.gz	UTTWAEPAUFKXSD-RDGATRHJSA-N	-1	0	458.583	4.736	1	30		JJEFRM
COc1cc(/C(C(=O)[O-])=C(\CC2CCCCC2)C(=O)c2ccc3c(c2)OCCO3)cc2c1OCO2	ZINC000028103385	563056156	/nfs/dbraw/zinc/05/61/56/563056156.db2.gz	KSQCFNHHDWHQFP-CLCOLTQESA-N	-1	0	480.513	4.887	1	30		JJEFRM
CCOC(=O)c1c2c(sc1NC(=O)N=S(=O)([O-])c1cccc3ccccc31)CCCC2	ZINC000028565371	563069428	/nfs/dbraw/zinc/06/94/28/563069428.db2.gz	OYWJXXBCCOYYDV-UHFFFAOYSA-N	-1	0	458.561	4.672	1	30		JJEFRM
CCS(=O)(=O)[N-]C(=O)c1ccc2c(c1)n(CC(=O)N(C)C)c(-c1ccoc1)c2C1CCCCC1	ZINC000028949750	563086945	/nfs/dbraw/zinc/08/69/45/563086945.db2.gz	YROQNLOBJZUQCV-UHFFFAOYSA-N	-1	0	485.606	4.692	1	30		JJEFRM
CS(=O)(=O)[N-]C(=O)[C@@H]1CSc2c(-c3ccccc3)c(Cc3cccc4ccccc43)cc(=O)n21	ZINC000029046957	563092518	/nfs/dbraw/zinc/09/25/18/563092518.db2.gz	NPWBNJSYFVHFHB-QFIPXVFZSA-N	-1	0	490.606	4.822	1	30		JJEFRM
CC(C)C(=O)N(Cc1ccc(C#N)cc1)c1ncc(C([O-])(C(F)(F)F)C(F)(F)F)s1	ZINC000036184785	563123725	/nfs/dbraw/zinc/12/37/25/563123725.db2.gz	NOGSFGMZDTYZTJ-UHFFFAOYSA-N	-1	0	451.392	4.516	1	30		JJEFRM
Cc1ccc(C#N)c(OC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c3cccnc3)O2)c1	ZINC000036242331	563124794	/nfs/dbraw/zinc/12/47/94/563124794.db2.gz	JEPFLJRQSBXCNS-RGXPDPDRSA-N	-1	0	450.535	4.961	1	30		JJEFRM
CC(C)(C)c1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2C(=O)c2ccnc(C#N)c2)cc1	ZINC000038514379	563134845	/nfs/dbraw/zinc/13/48/45/563134845.db2.gz	VZIYZFBXDMSXNC-UHFFFAOYSA-N	-1	0	453.951	4.936	1	30		JJEFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)C[C@H](C)C2	ZINC000040423181	563142230	/nfs/dbraw/zinc/14/22/30/563142230.db2.gz	RGIHNCPDOQLMPX-BZQUYTCOSA-N	-1	0	481.474	4.574	1	30		JJEFRM
CC(C)=CCc1cc(C(=O)/C=C/c2ccc(OC(C)=O)c(OC(C)=O)c2)c([O-])cc1OC(C)=O	ZINC000040874562	563152017	/nfs/dbraw/zinc/15/20/17/563152017.db2.gz	OSMAHDXNHPCYBB-JXMROGBWSA-N	-1	0	466.486	4.573	1	30		JJEFRM
N#Cc1cnc2c(Cl)cc(NCc3cn(CC(=O)[O-])nn3)cc2c1Nc1ccc(F)c(Cl)c1	ZINC000040957176	563161132	/nfs/dbraw/zinc/16/11/32/563161132.db2.gz	BFAVZGMITXUKBS-UHFFFAOYSA-N	-1	0	486.294	4.584	1	30		JJEFRM
O=S(=O)(c1ccc(Cl)cc1)c1ccc(-c2n[n-]c(=S)n2N=Cc2ccccc2)cc1	ZINC000043062179	563165795	/nfs/dbraw/zinc/16/57/95/563165795.db2.gz	HXABVMBQSMDUNX-OEAKJJBVSA-N	-1	0	454.964	4.976	1	30		JJEFRM
CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1cccc(CN(C)C=O)c1	ZINC000043132734	563167814	/nfs/dbraw/zinc/16/78/14/563167814.db2.gz	FBDFFCSEOFMMSE-UHFFFAOYSA-N	-1	0	466.625	4.621	1	30		JJEFRM
O=C(C=Cc1cccc2ccn(Cc3ccc4c(c3)OCO4)c21)[N-]S(=O)(=O)c1cccs1	ZINC000045253273	563182076	/nfs/dbraw/zinc/18/20/76/563182076.db2.gz	DKRMVIMIBYWMCW-VQHVLOKHSA-N	-1	0	466.540	4.838	1	30		JJEFRM
CC(C)[C@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC#N)C(=O)[O-]	ZINC000045337630	563190640	/nfs/dbraw/zinc/19/06/40/563190640.db2.gz	XOUPWLHDBOAHMT-IBGZPJMESA-N	-1	0	471.344	4.751	1	30		JJEFRM
COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccco3)C2=O)ccc1O[C@H](C)C(=O)[O-]	ZINC000018119537	521972301	/nfs/dbraw/zinc/97/23/01/521972301.db2.gz	SLOXYCFIBLYCLA-VWSKYLPHSA-N	-1	0	478.526	4.944	1	30		JJEFRM
CC(=O)[N-]S(=O)(=O)c1ccc(NC(=O)c2ccccc2SC(=O)c2ccccc2)cc1	ZINC000001653999	562922601	/nfs/dbraw/zinc/92/26/01/562922601.db2.gz	FXNICCBCOUYOTQ-UHFFFAOYSA-N	-1	0	454.529	4.537	1	30		JJEFRM
COc1ccc(C(=O)Sc2ccccc2C(=O)Nc2ccc(S(=O)(=O)[N-]C(C)=O)cc2)cc1	ZINC000001653998	562922624	/nfs/dbraw/zinc/92/26/24/562922624.db2.gz	LNCCELYKXWHZHF-UHFFFAOYSA-N	-1	0	484.555	4.545	1	30		JJEFRM
CCC(=O)[N-]S(=O)(=O)c1ccc(-n2nc(C(F)(F)F)cc2-c2ccc(OC)cc2)c(F)c1	ZINC000003817799	562929048	/nfs/dbraw/zinc/92/90/48/562929048.db2.gz	UGWFUQIQLBYZAY-UHFFFAOYSA-N	-1	0	471.432	4.761	1	30		JJEFRM
CC(C)(C#N)CCCCN1c2ccccc2O[C@H](CCOc2ccccc2CC(=O)[O-])C1=O	ZINC000012358402	562959639	/nfs/dbraw/zinc/95/96/39/562959639.db2.gz	UZIIQDCCNNDFDK-HSZRJFAPSA-N	-1	0	450.535	4.597	1	30		JJEFRM
Cc1noc([N-]S(=O)(=O)c2ccsc2C(=O)Nc2c(C)cc(C)c(C#N)c2C)c1Cl	ZINC000013801627	562994077	/nfs/dbraw/zinc/99/40/77/562994077.db2.gz	VVYTWJHISUNCOV-UHFFFAOYSA-N	-1	0	464.956	4.548	1	30		JJEFRM
O=C(N=S(=O)([O-])c1cc(Br)c(Br)s1)Nc1ccc(Cl)cc1	ZINC000026821504	563035609	/nfs/dbraw/zinc/03/56/09/563035609.db2.gz	LSQSRTAJOVVERM-UHFFFAOYSA-N	-1	0	474.583	4.641	1	30		JJEFRM
CCC[C@@]12Cc3cc(OCC(=O)OC(C)(C)C(=O)[O-])c(Cl)c(Cl)c3C1=CC(=O)CC2	ZINC000027890357	563052925	/nfs/dbraw/zinc/05/29/25/563052925.db2.gz	HZOFTZQCXFQZIA-JOCHJYFZSA-N	-1	0	455.334	4.868	1	30		JJEFRM
C/C(=N\OCCF)[C@@H](Cc1ccc(OCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)[O-]	ZINC000028702640	563074682	/nfs/dbraw/zinc/07/46/82/563074682.db2.gz	RFUAMNVBTKKVMN-KZJCWCHPSA-N	-1	0	458.461	4.973	1	30		JJEFRM
CCCCCNC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1ccccc1Br	ZINC000028710463	563076213	/nfs/dbraw/zinc/07/62/13/563076213.db2.gz	CGSNLKLIQANFQB-UHFFFAOYSA-N	-1	0	486.344	4.532	1	30		JJEFRM
Cc1cccc(C#N)c1OC(C)(C)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1	ZINC000036242233	563124812	/nfs/dbraw/zinc/12/48/12/563124812.db2.gz	QIRFHKDNAAHHQN-RGXPDPDRSA-N	-1	0	450.535	4.961	1	30		JJEFRM
CC(C)[C@@H](NC(=O)c1nn(-c2ccccc2Cl)c(-c2ccc(Cl)cc2)c1CC#N)C(=O)[O-]	ZINC000045337632	563190590	/nfs/dbraw/zinc/19/05/90/563190590.db2.gz	XOUPWLHDBOAHMT-LJQANCHMSA-N	-1	0	471.344	4.751	1	30		JJEFRM
C=C(C)[C@H]1Cc2c(oc3c4c(cc([O-])c3c2=O)OC(C)(C)C=C4)C2=C1C(=O)C1=C(C=CC(C)(C)O1)C2=O	ZINC000100773657	574418602	/nfs/dbraw/zinc/41/86/02/574418602.db2.gz	BPBNMDXSLVPNFT-MRXNPFEDSA-N	-1	0	498.531	4.956	1	30	endogenous,in-man	JJEFRM
C=C1CC[C@]2(C(=O)[O-])CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@H](O)[C@@](C)(CO)[C@@H]5CC[C@]43C)[C@@H]2C1	ZINC000095919187	560054640	/nfs/dbraw/zinc/05/46/40/560054640.db2.gz	HJPHZXZAAUNPTC-SMWAXNCCSA-N	-1	0	472.666	4.707	1	30	biogenic,in-vitro	JJEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)Cc1ccc(-c2ccccc2)cc1	ZINC000003821416	562929343	/nfs/dbraw/zinc/92/93/43/562929343.db2.gz	WDDFKXGAVAJHQF-DHLKQENFSA-N	-1	0	458.583	4.736	1	30		JJEFRM
C=CCOc1c(Br)c(Br)c(C=NNc2cccc(C(=O)[O-])c2)cc1OC	ZINC000013146842	562961678	/nfs/dbraw/zinc/96/16/78/562961678.db2.gz	GCYQPDDPCSUMOY-UFFVCSGVSA-N	-1	0	484.144	4.929	3	30		JJEFRM
N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCNC(=O)N=S(=O)([O-])c3ccccc3Cl)c2c1	ZINC000029041492	563091756	/nfs/dbraw/zinc/09/17/56/563091756.db2.gz	DIHOHCOABOMUCZ-UHFFFAOYSA-N	-1	0	496.951	4.934	1	30		JJEFRM
O=C([O-])[C@H](CCN1C(=O)c2ccccc2C1=O)Sc1ccc(C#Cc2ccc(Cl)cc2)cc1	ZINC000034801884	563115872	/nfs/dbraw/zinc/11/58/72/563115872.db2.gz	XROIFKGGWPRMAM-QHCPKHFHSA-N	-1	0	475.953	4.971	1	30		JJEFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)C[C@@H](C)C2	ZINC000040423179	563142233	/nfs/dbraw/zinc/14/22/33/563142233.db2.gz	RGIHNCPDOQLMPX-MQNRADLISA-N	-1	0	481.474	4.574	1	30		JJEFRM
CC1(C)CCC(C)(C)c2cc(CCC(=O)NCc3cc(F)c([N-]S(C)(=O)=O)c(C#N)c3)ccc21	ZINC000040880620	563152917	/nfs/dbraw/zinc/15/29/17/563152917.db2.gz	OBYNSUOEFOEMDU-UHFFFAOYSA-N	-1	0	485.625	4.667	1	30		JJEFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(C2CCCC2)C2=C1C(=O)CC(C)(C)C2	ZINC000040949619	563159242	/nfs/dbraw/zinc/15/92/42/563159242.db2.gz	LZKNKGJVMIBSLT-RUZDIDTESA-N	-1	0	487.522	4.702	1	30		JJEFRM
CCCCCCCCNC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1NC1CCCCC1	ZINC000043531601	563170289	/nfs/dbraw/zinc/17/02/89/563170289.db2.gz	YDGRCPPTKAIXMZ-UHFFFAOYSA-N	-1	0	454.593	4.892	1	30		JJEFRM
Cc1cn(Cc2ccc3c(c2)OCCO3)c2c1cc(F)cc2C=CC(=O)[N-]S(=O)(=O)C(F)(F)F	ZINC000045253645	563182199	/nfs/dbraw/zinc/18/21/99/563182199.db2.gz	DPGVYXGPIBJACR-HWKANZROSA-N	-1	0	498.454	4.728	1	30		JJEFRM
CCCCCCCCCCCCCCN1CC(=O)N(Cc2ccc(-c3nc(=O)o[n-]3)cc2)CC1=O	ZINC000049784027	563203671	/nfs/dbraw/zinc/20/36/71/563203671.db2.gz	DSTUTXCSUUHXED-UHFFFAOYSA-N	-1	0	484.641	4.902	1	30		JJEFRM
C=C(C(=O)C=CC(C)=CC=CC(C)(C)O)C1C(=O)C[C@@H]2[C@]1(C)CC[C@@H]1[C@]2(C)CC[C@@H](O)[C@]1(C)C(=O)[O-]	ZINC000049878717	563204547	/nfs/dbraw/zinc/20/45/47/563204547.db2.gz	YNABNRDQOVXCGQ-JTYQAOCASA-N	-1	0	498.660	4.959	1	30		JJEFRM
Cc1cc(SC2=C([O-])O[C@](CCc3cnc(N)nc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO	ZINC000053150618	563205013	/nfs/dbraw/zinc/20/50/13/563205013.db2.gz	UNCHODXITJUEHB-SANMLTNESA-N	-1	0	485.650	4.993	1	30		JJEFRM
CCc1ccc2c(c1)c(-c1ccc[nH]c1=O)c(C(=O)[N-]S(=O)(=O)CC)n2Cc1cc(F)ccc1F	ZINC000059149936	563208886	/nfs/dbraw/zinc/20/88/86/563208886.db2.gz	IXTPOZPWESBIRW-UHFFFAOYSA-N	-1	0	499.539	4.540	1	30		JJEFRM
C=C([C@@H](C[C@H]1[C@@H](/C=C(\C)C(=O)[O-])C1(C)C)OC(=O)c1ccccc1)[C@H](OC(C)=O)C1=C[C@@H](C)CC1=O	ZINC000085645912	560067027	/nfs/dbraw/zinc/06/70/27/560067027.db2.gz	LGLWXLYULSHSAA-UQVYMWQSSA-N	-1	0	494.584	4.928	1	30	biogenic,in-vitro	JJEFRM
CC(C)OP(=O)(OC(C)C)/C(I)=N/[N-]c1ccc([N+](=O)[O-])cc1	ZINC000005842446	562935517	/nfs/dbraw/zinc/93/55/17/562935517.db2.gz	VVNVYPJCGGFPJG-DTQAZKPQSA-N	-1	0	455.189	4.756	1	30		JJEFRM
COc1cc([C@@H](C)N(O)C(=O)c2ccccc2-c2ccccc2C(=O)[O-])cc(OC)c1OC	ZINC000013606312	562978750	/nfs/dbraw/zinc/97/87/50/562978750.db2.gz	NAUQEKMWNAXHEB-OAHLLOKOSA-N	-1	0	451.475	4.670	1	30		JJEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)Cc1ccc(OCc2ccccc2)cc1	ZINC000026383969	563026882	/nfs/dbraw/zinc/02/68/82/563026882.db2.gz	MNMFOQUVXBKPOB-NVQXNPDNSA-N	-1	0	488.609	4.648	1	30		JJEFRM
Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2cccc3ccccc32)C(=O)[O-])cc1	ZINC000026492925	563028598	/nfs/dbraw/zinc/02/85/98/563028598.db2.gz	PECKPZOVWLMFRH-JTHBVZDNSA-N	-1	0	453.629	4.740	1	30		JJEFRM
COc1ccc(OC)c(C(=O)C[C@H](CC(=O)c2ccc(C#N)cc2)c2cccc(C(=O)[O-])c2)c1	ZINC000027639149	563048014	/nfs/dbraw/zinc/04/80/14/563048014.db2.gz	XUFROBMFPLSTGJ-NRFANRHFSA-N	-1	0	457.482	4.903	1	30		JJEFRM
C/C(=N\OCCF)[C@H](Cc1ccc(OCc2nc(-c3ccc(F)cc3)oc2C)cc1)C(=O)[O-]	ZINC000028702642	563074673	/nfs/dbraw/zinc/07/46/73/563074673.db2.gz	RFUAMNVBTKKVMN-MMOHFDRGSA-N	-1	0	458.461	4.973	1	30		JJEFRM
N#Cc1ccc(/C=C/c2cccc(S(=O)(=O)N3CCc4cc(Cl)ccc43)c2)c(C(=O)[O-])c1	ZINC000028819174	563080411	/nfs/dbraw/zinc/08/04/11/563080411.db2.gz	IQUWNYCTJYEFBD-GQCTYLIASA-N	-1	0	464.930	4.832	1	30		JJEFRM
CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C=O)cc1	ZINC000028877080	563084457	/nfs/dbraw/zinc/08/44/57/563084457.db2.gz	CQMJLKWORTZFPE-UHFFFAOYSA-N	-1	0	466.625	4.621	1	30		JJEFRM
COc1cc(/C=C/C(=O)c2cc(OC)c(OCC(=O)[O-])c(OC)c2)cc(-c2cccs2)c1OC	ZINC000029323315	563100326	/nfs/dbraw/zinc/10/03/26/563100326.db2.gz	BIVLMAWYQBHKIA-BQYQJAHWSA-N	-1	0	484.526	4.809	1	30		JJEFRM
C=C[C@]1(C)C[C@@H](OC([O-])=NC(=O)c2ccc(OC)cc2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000034108729	563112190	/nfs/dbraw/zinc/11/21/90/563112190.db2.gz	RUQKGZDUIMYAIL-AWLOPIQPSA-N	-1	0	497.632	4.925	1	30		JJEFRM
Cc1ccc(OC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c3cccnc3)O2)c(C#N)c1	ZINC000036242294	563124818	/nfs/dbraw/zinc/12/48/18/563124818.db2.gz	ZFOIWGFSCMNLFS-LYBRWQEESA-N	-1	0	450.535	4.961	1	30		JJEFRM
CCCC1(CCC)CC(=O)C([C@@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)C(=O)O1	ZINC000101273679	581094582	/nfs/dbraw/zinc/09/45/82/581094582.db2.gz	JCVCIRVPONCYLK-JOCHJYFZSA-N	-1	0	487.622	4.813	1	30		JJEFRM
N#Cc1c(=O)n([N-]S(=O)(=O)c2ccccc2)c(-c2ccccc2)c(C#N)c1-c1ccc(Cl)cc1	ZINC000001650952	562922473	/nfs/dbraw/zinc/92/24/73/562922473.db2.gz	YHJBZVKHAICGBQ-UHFFFAOYSA-N	-1	0	486.940	4.511	1	30		JJEFRM
CC(C)c1cccc(C(C)C)c1OS(=O)(=O)[N-]C(=O)OC(C(F)(F)F)C(F)(F)F	ZINC000001655309	562922712	/nfs/dbraw/zinc/92/27/12/562922712.db2.gz	JWOBWBDIQGAFHS-UHFFFAOYSA-N	-1	0	451.385	4.981	1	30		JJEFRM
COc1cccc(-c2cc(C(=O)[O-])ccc2CO[C@@H](c2cncn2C)c2ccc(C#N)cc2)c1	ZINC000013559198	562974696	/nfs/dbraw/zinc/97/46/96/562974696.db2.gz	MZCYDGZFCYOBCQ-AREMUKBSSA-N	-1	0	453.498	4.972	1	30		JJEFRM
CCc1nc2c(nc(C)cc2C)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(C)=O)cc1	ZINC000013739786	562986621	/nfs/dbraw/zinc/98/66/21/562986621.db2.gz	FNVVJLKPCLOYIY-UHFFFAOYSA-N	-1	0	462.575	4.991	1	30		JJEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)Cc1ccc(OCc2ccccc2)cc1	ZINC000026383966	563026879	/nfs/dbraw/zinc/02/68/79/563026879.db2.gz	MNMFOQUVXBKPOB-GJZUVCINSA-N	-1	0	488.609	4.648	1	30		JJEFRM
N#Cc1ccc2c(c1)C(=O)N([C@H](C(=O)[O-])c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2	ZINC000028343488	563060534	/nfs/dbraw/zinc/06/05/34/563060534.db2.gz	DXRBQZVQIJSNDC-SFTDATJTSA-N	-1	0	480.307	4.827	1	30		JJEFRM
O=C(C=Cc1ccc2c(c1)OCO2)c1ccc(NC(=O)N=S(=O)([O-])c2ccc(Cl)cc2)cc1	ZINC000028712208	563076865	/nfs/dbraw/zinc/07/68/65/563076865.db2.gz	KTDTVCCVXPRGOZ-QQDOKKFESA-N	-1	0	484.917	4.680	1	30		JJEFRM
CCc1ccc(C#Cc2ccc(S[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1	ZINC000034801863	563115782	/nfs/dbraw/zinc/11/57/82/563115782.db2.gz	PFPAVZNBPUOGBR-RUZDIDTESA-N	-1	0	469.562	4.880	1	30		JJEFRM
CCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1	ZINC000038142591	563131367	/nfs/dbraw/zinc/13/13/67/563131367.db2.gz	IWEUQSCUBLQJOC-NRFANRHFSA-N	-1	0	451.527	4.704	1	30		JJEFRM
C=CCc1c(OCCCCCOc2cccc(O)c2C(C)=O)ccc2c(=O)cc(C(=O)[O-])oc21	ZINC000039213225	563136415	/nfs/dbraw/zinc/13/64/15/563136415.db2.gz	MIZWPSVSTKOONB-UHFFFAOYSA-N	-1	0	466.486	4.756	1	30		JJEFRM
COc1cc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)ccc1O	ZINC000040420951	563141462	/nfs/dbraw/zinc/14/14/62/563141462.db2.gz	VCDVPZVCJBRQTM-WBYAUDGUSA-N	-1	0	460.511	4.903	1	30		JJEFRM
Cc1[n-]n(C(C)C)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)CC(C)(C)C2	ZINC000040950497	563159398	/nfs/dbraw/zinc/15/93/98/563159398.db2.gz	QLFRHAHRESFSML-HSZRJFAPSA-N	-1	0	461.484	4.556	1	30		JJEFRM
C=C(C)[C@@H]1Cc2c(oc3c4c(cc([O-])c3c2=O)OC(C)(C)C=C4)C2=C1C(=O)C1=C(C=CC(C)(C)O1)C2=O	ZINC000059762289	574415338	/nfs/dbraw/zinc/41/53/38/574415338.db2.gz	BPBNMDXSLVPNFT-INIZCTEOSA-N	-1	0	498.531	4.956	1	30	endogenous,in-man	JJEFRM
Cn1cncc1[C@@H](OCc1[n-]c(=O)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1	ZINC000011687765	562957456	/nfs/dbraw/zinc/95/74/56/562957456.db2.gz	HYDRIOWWHJJSSW-DEOSSOPVSA-N	-1	0	455.905	4.891	1	30		JJEFRM
N#Cc1ccc(-c2ccc(S[C@H]3CC[C@@H](Cn4nnc5ccccc5c4=O)[C@@H]3C(=O)[O-])cc2)cc1	ZINC000013525884	562971424	/nfs/dbraw/zinc/97/14/24/562971424.db2.gz	HIYYLOFJQXHPRU-OPXMRZJTSA-N	-1	0	482.565	4.602	1	30		JJEFRM
CC(=O)Nc1ccc(N=CC2=NC(c3ccc(C(F)(F)F)c(F)c3)OC2=O)c(C(=O)[O-])c1	ZINC000013588221	562977488	/nfs/dbraw/zinc/97/74/88/562977488.db2.gz	IWGBHHQXQBSNHT-ZNLRHDTNSA-N	-1	0	451.332	4.612	1	30		JJEFRM
COc1ccc(OC)c(C(=O)C[C@@H](CC(=O)c2ccc(C#N)cc2)c2cccc(C(=O)[O-])c2)c1	ZINC000027639144	563048041	/nfs/dbraw/zinc/04/80/41/563048041.db2.gz	XUFROBMFPLSTGJ-OAQYLSRUSA-N	-1	0	457.482	4.903	1	30		JJEFRM
CCCCCNC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1ccc(OCCC)cc1	ZINC000028710504	563076263	/nfs/dbraw/zinc/07/62/63/563076263.db2.gz	JVHVEYUJXYFGMB-UHFFFAOYSA-N	-1	0	465.528	4.558	1	30		JJEFRM
CCN(CC)S(=O)(=O)[N-]C(=O)CCCc1c2cc(C#N)ccc2[nH]c1-c1ccc(F)cc1	ZINC000029041449	563091734	/nfs/dbraw/zinc/09/17/34/563091734.db2.gz	URPJQPAEWCTXGU-UHFFFAOYSA-N	-1	0	456.543	4.711	1	30		JJEFRM
C[C@]12C=C(C(F)(F)F)NN1C([N-]C(=O)C(F)(F)F)=NC2=Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000043574603	563170591	/nfs/dbraw/zinc/17/05/91/563170591.db2.gz	MMPHRFINCSWZRB-CQSZACIVSA-N	-1	0	484.282	4.878	1	30		JJEFRM
CCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000049708619	563203209	/nfs/dbraw/zinc/20/32/09/563203209.db2.gz	ODCXCMRWQVFWPN-UHFFFAOYSA-N	-1	0	471.573	4.573	1	30		JJEFRM
C=C(C)[C@@H](CCC(C)(C)O)Cc1c(O)cc(OC)c(C(=O)C(=O)Cc2ccc(O)cc2O)c1[O-]	ZINC000059586137	291531215	/nfs/dbraw/zinc/53/12/15/291531215.db2.gz	WIZTTYONBFRXCA-SYZMQFJCSA-N	-1	0	472.534	4.585	1	30	biogenic,in-vitro	JJEFRM
Cn1cncc1[C@H](OCc1[n-]c(=O)c(C#N)cc1-c1cccc(Cl)c1)c1ccc(C#N)cc1	ZINC000000595088	562918295	/nfs/dbraw/zinc/91/82/95/562918295.db2.gz	HYDRIOWWHJJSSW-XMMPIXPASA-N	-1	0	455.905	4.891	1	30		JJEFRM
O=C(N=S(=O)([O-])c1c(=O)c2ccccc2oc1-c1ccccc1)Nc1ccc(Cl)cc1	ZINC000001644387	562922197	/nfs/dbraw/zinc/92/21/97/562922197.db2.gz	OYZZTVVOUDYJOP-UHFFFAOYSA-N	-1	0	454.891	4.828	1	30		JJEFRM
O=C(OCc1ccccc1Br)c1cc([N+](=O)[O-])cc2c1-c1ccc([N+](=O)[O-])cc1/C2=N/[O-]	ZINC000012366787	562959899	/nfs/dbraw/zinc/95/98/99/562959899.db2.gz	LZFZOFYWPHTAPN-ATJXCDBQSA-N	-1	0	498.245	4.830	1	30		JJEFRM
CC1(C)[C@H]2C[C@@H]1C[C@H](CC=CCCCC(=O)[N-]S(C)(=O)=O)[C@H]2NC(=O)c1ccsc1	ZINC000026489044	563028370	/nfs/dbraw/zinc/02/83/70/563028370.db2.gz	FGPRKHOMUZQFPT-VGWCBABISA-N	-1	0	452.642	4.561	1	30		JJEFRM
Cc1ccc(CSC[C@@H](NC(=O)[C@@H](CS)Cc2ccc3ccccc3c2)C(=O)[O-])cc1	ZINC000026495842	563028778	/nfs/dbraw/zinc/02/87/78/563028778.db2.gz	QCVGQLXYGHTMTR-DHIUTWEWSA-N	-1	0	453.629	4.740	1	30		JJEFRM
CC[C@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCCC2	ZINC000027410019	563043501	/nfs/dbraw/zinc/04/35/01/563043501.db2.gz	MZBJXKMJVLOTIB-OAQYLSRUSA-N	-1	0	478.570	4.829	1	30		JJEFRM
Cc1ccc(C#N)c(OC(C)(C)[C@@H]2OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c3cccnc3)O2)c1	ZINC000027747748	563051169	/nfs/dbraw/zinc/05/11/69/563051169.db2.gz	JEPFLJRQSBXCNS-HFNSKEPQSA-N	-1	0	450.535	4.961	1	30		JJEFRM
CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)C(C)=O)o1	ZINC000028877116	563084442	/nfs/dbraw/zinc/08/44/42/563084442.db2.gz	FYAWTLHQDSWEMV-UHFFFAOYSA-N	-1	0	470.613	4.604	1	30		JJEFRM
CS(=O)(=O)[N-]C(=O)CCCc1c2cc(Br)ccc2[nH]c1-c1ccc(F)cc1	ZINC000029041408	563091700	/nfs/dbraw/zinc/09/17/00/563091700.db2.gz	YADMBOONGRGHEI-UHFFFAOYSA-N	-1	0	453.333	4.975	1	30		JJEFRM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)C(c1ccccc1)c1ccccc1	ZINC000029308972	563099728	/nfs/dbraw/zinc/09/97/28/563099728.db2.gz	RSRFAHTWPLPZSJ-ISKFKSNPSA-N	-1	0	458.583	4.658	1	30		JJEFRM
O=C([O-])[C@@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)C(c1ccccc1)c1ccccc1	ZINC000029308967	563099781	/nfs/dbraw/zinc/09/97/81/563099781.db2.gz	RSRFAHTWPLPZSJ-LADGPHEKSA-N	-1	0	458.583	4.658	1	30		JJEFRM
COc1ccc(-c2cccs2)cc1/C=C/C(=O)c1cc(OC)c(OCC(=O)[O-])c(OC)c1	ZINC000029321891	563100271	/nfs/dbraw/zinc/10/02/71/563100271.db2.gz	JNJIZJBHTNTRPN-SOFGYWHQSA-N	-1	0	454.500	4.800	1	30		JJEFRM
Cc1ccc(C#Cc2ccc(S[C@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1	ZINC000034801861	563115791	/nfs/dbraw/zinc/11/57/91/563115791.db2.gz	KTYYQUGYTGYWLG-XMMPIXPASA-N	-1	0	455.535	4.626	1	30		JJEFRM
Cc1ccc(C#N)c(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c3cccnc3)O2)c1	ZINC000036242337	563124799	/nfs/dbraw/zinc/12/47/99/563124799.db2.gz	JEPFLJRQSBXCNS-FMMFKXPZSA-N	-1	0	450.535	4.961	1	30		JJEFRM
CC(C)(Oc1ccc(F)cc1C#N)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1	ZINC000036242284	563124843	/nfs/dbraw/zinc/12/48/43/563124843.db2.gz	HPSQIZCEFQTPOE-DCJFCCCPSA-N	-1	0	454.498	4.791	1	30		JJEFRM
CCCCCCCCCCCCn1nnnc1CS(=O)(=O)[N-]c1c(OC)cc(OC)cc1OC	ZINC000036349883	563126714	/nfs/dbraw/zinc/12/67/14/563126714.db2.gz	RYOVWPOILRDUBR-UHFFFAOYSA-N	-1	0	497.662	4.562	1	30		JJEFRM
CC(N=Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c([O-])ccc2c(-c3ccccc3)cc(=O)oc21	ZINC000045284333	563183641	/nfs/dbraw/zinc/18/36/41/563183641.db2.gz	GCLCLKDSVFVUAN-ZMOGYAJESA-N	-1	0	460.402	4.818	1	30		JJEFRM
C=CCOc1cc(/C=C/C(=O)c2c([O-])cc(O)cc2OC)cc(OCC=C)c1Br	ZINC000045339376	563191089	/nfs/dbraw/zinc/19/10/89/563191089.db2.gz	GXGWFULBDIOPAN-VOTSOKGWSA-N	-1	0	461.308	4.895	1	30		JJEFRM
CCCCCCCCCCCCCC(=O)N1CCN(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)CC1	ZINC000049784815	563203724	/nfs/dbraw/zinc/20/37/24/563203724.db2.gz	MWPOTSXQEPLBBW-UHFFFAOYSA-N	-1	0	498.668	4.939	1	30		JJEFRM
CCCCCCCC[C@H](C)C(=O)N1CCC[C@H]1C(=O)O[C@@H](C(=O)O[C@H](C(=O)[O-])C(C)C)C(C)C	ZINC000049881763	563204654	/nfs/dbraw/zinc/20/46/54/563204654.db2.gz	XZDDLHQSVWZOPD-MYGLTJDJSA-N	-1	0	483.646	4.584	1	30		JJEFRM
N#Cc1ccc(N2N=C(c3ccc(C(=O)[O-])c(OCCCO)c3)C[C@@H]2C2CCCC2)cc1Cl	ZINC000058575007	563207610	/nfs/dbraw/zinc/20/76/10/563207610.db2.gz	GSUWQWXASSCRRA-HSZRJFAPSA-N	-1	0	467.953	4.844	1	30		JJEFRM
Cc1cc(S(=O)(=O)N=C2N(Cc3ccccc3)CCN2Cc2ccccc2)c([S-])cc1Cl	ZINC000001655886	562922733	/nfs/dbraw/zinc/92/27/33/562922733.db2.gz	PWFWRTNVGBAAPG-UHFFFAOYSA-N	-1	0	486.062	5.000	1	30		JJEFRM
COc1cc(S(=O)(=O)Nc2ccccc2)ccc1N=Cc1c(C)[n-]n(-c2ccc(C)cc2)c1=O	ZINC000008686588	562952894	/nfs/dbraw/zinc/95/28/94/562952894.db2.gz	DFJCBKXYTLAXDM-WGOQTCKBSA-N	-1	0	476.558	4.755	1	30		JJEFRM
CC(C)(Oc1ccc(F)cc1C#N)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1	ZINC000027745304	563051158	/nfs/dbraw/zinc/05/11/58/563051158.db2.gz	HPSQIZCEFQTPOE-WWCMKBELSA-N	-1	0	454.498	4.791	1	30		JJEFRM
CCC[C@]12Cc3cc(OCC(=O)OC(C)(C)C(=O)[O-])c(Cl)c(Cl)c3C1=CC(=O)CC2	ZINC000027890351	563052889	/nfs/dbraw/zinc/05/28/89/563052889.db2.gz	HZOFTZQCXFQZIA-QFIPXVFZSA-N	-1	0	455.334	4.868	1	30		JJEFRM
Cc1ccc(S(=O)([O-])=NC(=O)Nc2ccc(C(=O)C=Cc3ccc(F)cc3F)cc2)cc1	ZINC000028712222	563076845	/nfs/dbraw/zinc/07/68/45/563076845.db2.gz	LRXVEVNMLUJBTD-NTUHNPAUSA-N	-1	0	456.470	4.884	1	30		JJEFRM
COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@H]2c2ccc(Cl)cc2)c1	ZINC000028824570	563081996	/nfs/dbraw/zinc/08/19/96/563081996.db2.gz	NPUZWSRSWJXSIL-QFIPXVFZSA-N	-1	0	487.936	4.581	1	30		JJEFRM
N#Cc1ccc2[nH]c(-c3ccc(F)cc3)c(CCCC(=O)[N-]S(=O)(=O)C(F)(F)F)c2c1	ZINC000029041426	563091736	/nfs/dbraw/zinc/09/17/36/563091736.db2.gz	GVMNNUOOILCXIW-UHFFFAOYSA-N	-1	0	453.417	4.974	1	30		JJEFRM
COc1ccc(C(=O)/C(Cc2ccc3c(c2)CCO3)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1	ZINC000029473655	563104742	/nfs/dbraw/zinc/10/47/42/563104742.db2.gz	XZQNPMBNBOHZPY-GFMRDNFCSA-N	-1	0	472.522	4.599	1	30		JJEFRM
CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(C(=O)NC2CC2)cc1	ZINC000040420719	563141356	/nfs/dbraw/zinc/14/13/56/563141356.db2.gz	JIXDDBXAUJUWQY-UHFFFAOYSA-N	-1	0	478.636	4.925	1	30		JJEFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@@]1(C(F)(F)F)C(=O)N(C2CCCC2)C2=C1C(=O)CC(C)(C)C2	ZINC000040949617	563159212	/nfs/dbraw/zinc/15/92/12/563159212.db2.gz	LZKNKGJVMIBSLT-VWLOTQADSA-N	-1	0	487.522	4.702	1	30		JJEFRM
COc1cccc(C2(C(=O)[N-]S(=O)(=O)Oc3ccccc3)CCN(c3ccccc3OC)CC2)c1	ZINC000049068991	563201031	/nfs/dbraw/zinc/20/10/31/563201031.db2.gz	QHROFXXEUSVSCI-UHFFFAOYSA-N	-1	0	496.585	4.522	1	30		JJEFRM
CCCCCCCCOC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000049709458	563203233	/nfs/dbraw/zinc/20/32/33/563203233.db2.gz	BDXWWVNMSRFLLU-UHFFFAOYSA-N	-1	0	487.572	4.793	1	30		JJEFRM
N#Cc1ccc(Oc2ncc(Cl)cc2[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)cn1	ZINC000053295100	563205617	/nfs/dbraw/zinc/20/56/17/563205617.db2.gz	BKRGCNBSJMTXDH-UHFFFAOYSA-N	-1	0	455.710	4.902	1	30		JJEFRM
C=C(C)[C@H](CCC(C)(C)O)Cc1c([O-])cc(OC)c2c1oc(-c1ccc(O)cc1O)c(O)c2=O	ZINC000070454328	291532488	/nfs/dbraw/zinc/53/24/88/291532488.db2.gz	DFWXCFRJHQTPPZ-CQSZACIVSA-N	-1	0	470.518	4.577	1	30	biogenic,in-vitro	JJEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)Cc1cccc(-c2ccccc2)c1	ZINC000003821414	562929364	/nfs/dbraw/zinc/92/93/64/562929364.db2.gz	UTTWAEPAUFKXSD-DHLKQENFSA-N	-1	0	458.583	4.736	1	30		JJEFRM
COc1cc(COc2ccc(C#N)c(O[C@H](C(=O)[O-])c3ccccc3C)c2)cc(OC)c1OC	ZINC000013558045	562974138	/nfs/dbraw/zinc/97/41/38/562974138.db2.gz	ISFQGZBEYXXUNF-DEOSSOPVSA-N	-1	0	463.486	4.676	1	30		JJEFRM
C#Cc1ccc2c(c1)C(=O)N([C@H](C(=O)[O-])c1ccc(Cl)cc1)[C@@H](c1ccc(Cl)cc1)C(=O)N2	ZINC000028337981	563060110	/nfs/dbraw/zinc/06/01/10/563060110.db2.gz	ZFMQFYUAXREPEG-VXKWHMMOSA-N	-1	0	479.319	4.936	1	30		JJEFRM
CCCCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1	ZINC000038142616	563131481	/nfs/dbraw/zinc/13/14/81/563131481.db2.gz	PMIIRTOUWKTUSF-DORXLWPQSA-N	-1	0	463.538	4.870	1	30		JJEFRM
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1cccc(OCC(=O)[O-])c1	ZINC000045366556	563193148	/nfs/dbraw/zinc/19/31/48/563193148.db2.gz	KYLMGUVNUXRLLL-UHFFFAOYSA-N	-1	0	482.536	4.711	1	30		JJEFRM
CC(=NNc1ccc([N+](=O)[O-])cc1[N+](=O)[O-])c1c(CCc2ccc3ccccc3c2)onc1C(=O)[O-]	ZINC000045387219	563194624	/nfs/dbraw/zinc/19/46/24/563194624.db2.gz	ODOPQWPGJOURAB-AFUMVMLFSA-N	-1	0	489.444	4.964	1	30		JJEFRM
C#CCOc1ccc2c(c1)c(-c1ccc(C(C)C)cc1)nc(=O)n2Cc1ccc(OCC(=O)[O-])cc1	ZINC000045392500	563195297	/nfs/dbraw/zinc/19/52/97/563195297.db2.gz	YGNMYAFGALQODU-UHFFFAOYSA-N	-1	0	482.536	4.711	1	30		JJEFRM
Cc1[n-]n(C(=O)c2sc3ccccc3c2Cl)c(=O)c1N=Nc1ccc(C)cc1[N+](=O)[O-]	ZINC000049054636	563200462	/nfs/dbraw/zinc/20/04/62/563200462.db2.gz	VHNMEVVBCMIDMP-HAVVHWLPSA-N	-1	0	455.883	4.598	1	30		JJEFRM
COc1cc(C(=O)OCC(C)(C)CC2=C([O-])c3ccccc3C(=O)C2=O)c(O)c2ccccc12	ZINC000038846901	560081983	/nfs/dbraw/zinc/08/19/83/560081983.db2.gz	QGNLMSYURYKNII-UHFFFAOYSA-N	-1	0	460.482	4.862	1	30	biogenic,in-vitro	JJEFRM
COc1cc(COc2ccc(C#N)c(O[C@@H](C(=O)[O-])c3ccccc3C)c2)cc(OC)c1OC	ZINC000013558044	562974176	/nfs/dbraw/zinc/97/41/76/562974176.db2.gz	ISFQGZBEYXXUNF-XMMPIXPASA-N	-1	0	463.486	4.676	1	30		JJEFRM
C/C(=C\Cn1oc(=O)[n-]c1=O)c1cccc(OCC#Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c1	ZINC000013558170	562974208	/nfs/dbraw/zinc/97/42/08/562974208.db2.gz	DVMBNPOSMGUJIO-VGOFMYFVSA-N	-1	0	498.379	4.701	1	30		JJEFRM
CC(C)(C)c1ccc(CNC(=S)NCc2ccc([N-]S(=O)(=O)C(F)(F)F)cc2)cc1	ZINC000013589552	562978107	/nfs/dbraw/zinc/97/81/07/562978107.db2.gz	QXJAXSYEJHDJFV-UHFFFAOYSA-N	-1	0	459.559	4.821	1	30		JJEFRM
N#CCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)[O-])CCCC1	ZINC000013817647	562996865	/nfs/dbraw/zinc/99/68/65/562996865.db2.gz	GGJAJVJXAYVYIL-IBGZPJMESA-N	-1	0	488.371	4.832	1	30		JJEFRM
COc1c(O)cc2c(c1C(=O)[O-])C(=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C	ZINC000013916082	563004629	/nfs/dbraw/zinc/00/46/29/563004629.db2.gz	BDVILRAWCBIVCO-BCBRGWOLSA-N	-1	0	496.600	4.672	1	30		JJEFRM
Cc1cccc(C#N)c1OC(C)(C)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1	ZINC000027736201	563050900	/nfs/dbraw/zinc/05/09/00/563050900.db2.gz	QIRFHKDNAAHHQN-HFNSKEPQSA-N	-1	0	450.535	4.961	1	30		JJEFRM
Cc1ccc(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c3cccnc3)O2)c(C#N)c1	ZINC000027746228	563051151	/nfs/dbraw/zinc/05/11/51/563051151.db2.gz	ZFOIWGFSCMNLFS-XRNSXHLPSA-N	-1	0	450.535	4.961	1	30		JJEFRM
N#Cc1c(=O)[n-]sc1Nc1cc(C(F)(F)F)cc(S(=O)(=O)NC23CC4CC(CC(C4)C2)C3)c1	ZINC000028707476	563075673	/nfs/dbraw/zinc/07/56/73/563075673.db2.gz	ZRJYGICROOVFSU-UHFFFAOYSA-N	-1	0	498.552	4.730	1	30		JJEFRM
O=C([O-])[C@@H](CCN1C(=O)c2ccccc2C1=O)Sc1ccc(C#Cc2ccc(Cl)cc2)cc1	ZINC000034801885	563115851	/nfs/dbraw/zinc/11/58/51/563115851.db2.gz	XROIFKGGWPRMAM-HSZRJFAPSA-N	-1	0	475.953	4.971	1	30		JJEFRM
N#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccccn4)CC3)cc2C2=CCCCC2)[n-]1	ZINC000035953166	563121555	/nfs/dbraw/zinc/12/15/55/563121555.db2.gz	BJMQKWRHLJKHOC-UHFFFAOYSA-N	-1	0	494.599	4.835	1	30		JJEFRM
Cc1cccc(C#N)c1OC(C)(C)[C@@H]1OC[C@@H](C/C=C\CCC(=O)[O-])[C@H](c2cccnc2)O1	ZINC000036242237	563124820	/nfs/dbraw/zinc/12/48/20/563124820.db2.gz	QIRFHKDNAAHHQN-FMMFKXPZSA-N	-1	0	450.535	4.961	1	30		JJEFRM
COc1ccc(CC[C@@]2(C3CCCC3)CC(=O)C(Sc3nncn3C)=C([O-])O2)cc1Cl	ZINC000038147923	563131909	/nfs/dbraw/zinc/13/19/09/563131909.db2.gz	GCXCWRFPXMMGIU-QFIPXVFZSA-N	-1	0	463.987	4.848	1	30		JJEFRM
CCCCCCCCCCCCCCN1CCN(C(=O)c2ccc(Cc3nc(=O)o[n-]3)cc2)CC1=O	ZINC000049781420	563203592	/nfs/dbraw/zinc/20/35/92/563203592.db2.gz	ANAAOVKGXVNDSE-UHFFFAOYSA-N	-1	0	498.668	4.939	1	30		JJEFRM
N#Cc1ccc2c(c1)nc(O)c(C(=O)Nc1ccc(OCCCCCCCC(=O)[O-])cc1)c2O	ZINC000013440368	562963027	/nfs/dbraw/zinc/96/30/27/562963027.db2.gz	YLOUXWDWVIVUCW-UHFFFAOYSA-N	-1	0	463.490	4.574	1	30		JJEFRM
O=C([O-])CCC/C=C\C[C@H]1[C@H](NS(=O)(=O)c2ccc(C#Cc3ccccc3)cc2)[C@@H]2CC[C@H]1C2	ZINC000013521260	562970899	/nfs/dbraw/zinc/97/08/99/562970899.db2.gz	SDLQZKJKHCYBOV-CWORAHIDSA-N	-1	0	477.626	4.981	1	30		JJEFRM
COc1cc([C@H](C)N(O)C(=O)c2ccccc2-c2ccccc2C(=O)[O-])cc(OC)c1OC	ZINC000013606314	562978748	/nfs/dbraw/zinc/97/87/48/562978748.db2.gz	NAUQEKMWNAXHEB-HNNXBMFYSA-N	-1	0	451.475	4.670	1	30		JJEFRM
CCCCCCCCOC[C@H](CO[P@@](=O)([O-])OCC[NH3+])OP(=O)([O-])CCCCCCC	ZINC000015682446	563011527	/nfs/dbraw/zinc/01/15/27/563011527.db2.gz	RCCNUBYROFOKAU-HXUWFJFHSA-N	-1	0	489.527	4.997	1	30	in-vivo	JJEFRM
Cc1ccc(CSC[C@@H](NC(=O)[C@H](CS)Cc2ccc3ccccc3c2)C(=O)[O-])cc1	ZINC000026495668	563028748	/nfs/dbraw/zinc/02/87/48/563028748.db2.gz	QCVGQLXYGHTMTR-XZOQPEGZSA-N	-1	0	453.629	4.740	1	30		JJEFRM
O=C([O-])C1=C(C(=O)Nc2c(F)c(F)c(-c3cccc(OC(F)(F)F)c3)c(F)c2F)CSC1	ZINC000028526030	563067842	/nfs/dbraw/zinc/06/78/42/563067842.db2.gz	ZCGVADUBWSUANX-UHFFFAOYSA-N	-1	0	481.345	4.875	1	30		JJEFRM
CCCCCNC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1ccc(Cl)c(C)c1	ZINC000028710514	563076228	/nfs/dbraw/zinc/07/62/28/563076228.db2.gz	RZRVLWVDEUKRED-UHFFFAOYSA-N	-1	0	455.920	4.731	1	30		JJEFRM
CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CNC(C)=O)cc1	ZINC000028877103	563084444	/nfs/dbraw/zinc/08/44/44/563084444.db2.gz	HYRREAYQOGPFJG-UHFFFAOYSA-N	-1	0	466.625	4.669	1	30		JJEFRM
CC[C@@H](C)[C@H](S)C(=O)N[C@@H](Cc1ccc(OCc2ccc(C(F)(F)F)cc2)cc1)C(=O)[O-]	ZINC000029038526	563090766	/nfs/dbraw/zinc/09/07/66/563090766.db2.gz	SPKWKCKXVBTLTB-UAOJZALGSA-N	-1	0	469.525	4.741	1	30		JJEFRM
COc1ccc(C(=O)/C(Cc2ccc(OC)c(F)c2)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1	ZINC000029464289	563103976	/nfs/dbraw/zinc/10/39/76/563103976.db2.gz	WPTYOJVFRZMDBQ-NKFKGCMQSA-N	-1	0	478.501	4.811	1	30		JJEFRM
N#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)c4cccnc4)CC3)cc2C2=CCCCC2)[n-]1	ZINC000035936025	563121408	/nfs/dbraw/zinc/12/14/08/563121408.db2.gz	PSWOVPWZYVUKKW-UHFFFAOYSA-N	-1	0	480.572	4.906	1	30		JJEFRM
CCCCCCCCOc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1	ZINC000038142592	563131339	/nfs/dbraw/zinc/13/13/39/563131339.db2.gz	IWEUQSCUBLQJOC-OAQYLSRUSA-N	-1	0	451.527	4.704	1	30		JJEFRM
COc1ccc(CC[C@]2(C3CCCC3)CC(=O)C(Sc3nncn3C)=C([O-])O2)cc1Cl	ZINC000038147922	563131875	/nfs/dbraw/zinc/13/18/75/563131875.db2.gz	GCXCWRFPXMMGIU-JOCHJYFZSA-N	-1	0	463.987	4.848	1	30		JJEFRM
C=C(CC)C(=O)c1ccc(OCC(=O)Nc2cc(OC)c(OC)cc2C(=O)[O-])c(Cl)c1Cl	ZINC000040934812	563157547	/nfs/dbraw/zinc/15/75/47/563157547.db2.gz	NCYWPXMVSBCUTJ-UHFFFAOYSA-N	-1	0	482.316	4.875	1	30		JJEFRM
CC(C)(C#N)CCCCN1c2ccccc2O[C@@H](CCOc2ccccc2CC(=O)[O-])C1=O	ZINC000012358403	562959648	/nfs/dbraw/zinc/95/96/48/562959648.db2.gz	UZIIQDCCNNDFDK-QHCPKHFHSA-N	-1	0	450.535	4.597	1	30		JJEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@@H](CS)C(c1ccccc1)c1ccccc1	ZINC000013472962	562966085	/nfs/dbraw/zinc/96/60/85/562966085.db2.gz	RSRFAHTWPLPZSJ-UPVQGACJSA-N	-1	0	458.583	4.658	1	30		JJEFRM
O=C([O-])[C@H](Cc1c[nH]c2ccccc12)NC(=O)[C@H](CS)C(c1ccccc1)c1ccccc1	ZINC000013472963	562966109	/nfs/dbraw/zinc/96/61/09/562966109.db2.gz	RSRFAHTWPLPZSJ-VWNXMTODSA-N	-1	0	458.583	4.658	1	30		JJEFRM
O=C([O-])c1cc(I)ccc1N=CC1=NC(c2ccc(Cl)cc2)OC1=O	ZINC000013588214	562977478	/nfs/dbraw/zinc/97/74/78/562977478.db2.gz	QDUKGCGDZBDHEG-DNTJNYDQSA-N	-1	0	468.634	4.754	1	30		JJEFRM
Cc1cc(SC2=C([O-])O[C@@](CCc3cnc(N)nc3)(C(C)C)CC2=O)c(C(C)(C)C)cc1CO	ZINC000026383658	563026900	/nfs/dbraw/zinc/02/69/00/563026900.db2.gz	UNCHODXITJUEHB-AREMUKBSSA-N	-1	0	485.650	4.993	1	30		JJEFRM
COc1ccc([C@@H](C2=C([O-])c3ccccc3C(=O)C2=O)c2ccc(C(C)C)cc(=O)c2O)cc1	ZINC000028218669	563057797	/nfs/dbraw/zinc/05/77/97/563057797.db2.gz	KLAYFHKDRJSYMZ-HSZRJFAPSA-N	-1	0	456.494	4.908	1	30		JJEFRM
COc1cc(OCCN2CCOCC2)c(/C=C/C(=O)c2ccc(C(=O)[O-])cc2)cc1-c1cccs1	ZINC000028604300	563071573	/nfs/dbraw/zinc/07/15/73/563071573.db2.gz	DLXNYQMWVYTSIK-CMDGGOBGSA-N	-1	0	493.581	4.729	1	30		JJEFRM
Cc1cc(OC/C=C\[C@H](C#CCn2cccn2)c2ccc(Br)cc2)ccc1OCC(=O)[O-]	ZINC000028823283	563081570	/nfs/dbraw/zinc/08/15/70/563081570.db2.gz	KHRYRULZNTTYHL-UIHYQQDZSA-N	-1	0	495.373	4.840	1	30		JJEFRM
Cc1cc(OC/C=C\[C@@H](C#CCn2cccn2)c2ccc(Br)cc2)ccc1OCC(=O)[O-]	ZINC000028823282	563081572	/nfs/dbraw/zinc/08/15/72/563081572.db2.gz	KHRYRULZNTTYHL-XKMJHZTLSA-N	-1	0	495.373	4.840	1	30		JJEFRM
CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CN(C)CC#N)cc1	ZINC000028877094	563084465	/nfs/dbraw/zinc/08/44/65/563084465.db2.gz	PGDXJLQKMRYDSK-UHFFFAOYSA-N	-1	0	477.652	4.988	1	30		JJEFRM
CCc1ccc(C#Cc2ccc(S[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1	ZINC000034801862	563115788	/nfs/dbraw/zinc/11/57/88/563115788.db2.gz	PFPAVZNBPUOGBR-VWLOTQADSA-N	-1	0	469.562	4.880	1	30		JJEFRM
Cc1ccc(C#Cc2ccc(S[C@@H](CCN3C(=O)c4ccccc4C3=O)C(=O)[O-])cc2)cc1	ZINC000034801860	563115792	/nfs/dbraw/zinc/11/57/92/563115792.db2.gz	KTYYQUGYTGYWLG-DEOSSOPVSA-N	-1	0	455.535	4.626	1	30		JJEFRM
CCCCCC/C=C/COc1ccc(C(=O)Nc2cccc3c2O[C@@H](c2nnn[n-]2)CO3)cc1	ZINC000038142618	563131453	/nfs/dbraw/zinc/13/14/53/563131453.db2.gz	PMIIRTOUWKTUSF-VQKOGROQSA-N	-1	0	463.538	4.870	1	30		JJEFRM
C[C@@]12C=C(C(F)(F)F)NN1C([N-]C(=O)C(F)(F)F)=NC2=Nc1ccc(C#N)c(C(F)(F)F)c1	ZINC000043574601	563170577	/nfs/dbraw/zinc/17/05/77/563170577.db2.gz	MMPHRFINCSWZRB-AWEZNQCLSA-N	-1	0	484.282	4.878	1	30		JJEFRM
CS(=O)(=O)[N-]C(=O)CCc1ccc(Cn2cccn2)cc1OCCc1ccc2ccccc2c1	ZINC000049073483	563201589	/nfs/dbraw/zinc/20/15/89/563201589.db2.gz	MEDVXXBQDLZPRM-UHFFFAOYSA-N	-1	0	477.586	4.555	1	30		JJEFRM
CCCCCCCCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000049694859	563203195	/nfs/dbraw/zinc/20/31/95/563203195.db2.gz	SFYUTWWSUHXVSI-UHFFFAOYSA-N	-1	0	485.600	4.963	1	30		JJEFRM
CCCCOC([O-])=NS(=O)(=O)c1sc(CC(C)C)cc1-c1ccc(CC(=O)N(C)C)cc1	ZINC000003959341	562930998	/nfs/dbraw/zinc/93/09/98/562930998.db2.gz	MJVHOJCMTONSPL-UHFFFAOYSA-N	-1	0	480.652	4.664	1	30		JJEFRM
C=C(C)[C@@H](CC=C(C)C)Cc1c(O)cc(OC)c2c1O[C@H](c1ccc(O)cc1O)[C@@H](O)C2=O	ZINC000006001626	562936003	/nfs/dbraw/zinc/93/60/03/562936003.db2.gz	QKEDJCCCNZWOBS-TYFWRAIDSA-N	-1	0	454.519	4.580	1	30		JJEFRM
CC[C@@H](c1cccc(NS(=O)(=O)c2ccc(C#N)cc2)c1)c1c([O-])c2c(oc1=O)CCCCC2	ZINC000027410015	563043504	/nfs/dbraw/zinc/04/35/04/563043504.db2.gz	MZBJXKMJVLOTIB-NRFANRHFSA-N	-1	0	478.570	4.829	1	30		JJEFRM
CCCc1nc(CC)c(C=O)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)C2CC2)cc1	ZINC000027853229	563052001	/nfs/dbraw/zinc/05/20/01/563052001.db2.gz	MGRDXXASCDIXBK-UHFFFAOYSA-N	-1	0	479.602	4.981	1	30		JJEFRM
CCCCCNC(=O)N=S(=O)([O-])c1cc([N+](=O)[O-])ccc1Oc1ccc(Br)cc1	ZINC000028710469	563076165	/nfs/dbraw/zinc/07/61/65/563076165.db2.gz	CXCPDVXKCNGNCA-UHFFFAOYSA-N	-1	0	486.344	4.532	1	30		JJEFRM
CCCCNS(=O)(=O)[N-]C(=O)CCCc1c2cc(C#N)ccc2[nH]c1-c1ccc(F)cc1	ZINC000029041451	563091701	/nfs/dbraw/zinc/09/17/01/563091701.db2.gz	OMXAYNLRGMUIBT-UHFFFAOYSA-N	-1	0	456.543	4.759	1	30		JJEFRM
COc1ccc(C(=O)/C(Cc2ccccc2OC)=C(\C(=O)[O-])c2ccc3nsnc3c2)cc1	ZINC000029476470	563104915	/nfs/dbraw/zinc/10/49/15/563104915.db2.gz	ZXVDTSDUIZSVIQ-NMWGTECJSA-N	-1	0	460.511	4.672	1	30		JJEFRM
N#Cc1cnc(C(=O)Nc2ccc(C3CCN(C(=O)Cc4ccncc4)CC3)cc2C2=CCCCC2)[n-]1	ZINC000035953165	563121537	/nfs/dbraw/zinc/12/15/37/563121537.db2.gz	ZSVFWIDDNJEWEB-UHFFFAOYSA-N	-1	0	494.599	4.835	1	30		JJEFRM
CCCCCCCOc1ccc(C=CC(=O)Nc2cccc3c2O[C@H](c2nnn[n-]2)CO3)cc1	ZINC000038142577	563131355	/nfs/dbraw/zinc/13/13/55/563131355.db2.gz	MBLVXQPJYCMRNA-GLBTYYSXSA-N	-1	0	463.538	4.713	1	30		JJEFRM
C=CCc1ccc(OCCCCCOc2ccc3c(=O)cc(C(=O)[O-])oc3c2)c(C(C)=O)c1O	ZINC000039213220	563136394	/nfs/dbraw/zinc/13/63/94/563136394.db2.gz	SBXJPUHFDYIZSZ-UHFFFAOYSA-N	-1	0	466.486	4.756	1	30		JJEFRM
Cc1c(/N=C/c2ccc(-c3ccc(Br)cc3C(=O)[O-])o2)c(=O)n(-c2ccccc2)n1C	ZINC000040567275	563146028	/nfs/dbraw/zinc/14/60/28/563146028.db2.gz	ZRYQRHYHZDCPDK-DHRITJCHSA-N	-1	0	480.318	4.956	1	30		JJEFRM
C[C@@H]1C[C@H]2O[C@@H]2[C@H](Sc2ccccc2)/C=C\CC(=O)Cc2c(Cl)c([O-])cc(O)c2C(=O)O1	ZINC000043059538	563165534	/nfs/dbraw/zinc/16/55/34/563165534.db2.gz	PQGKRSQRVDSDRQ-RILASBSFSA-N	-1	0	474.962	4.686	1	30		JJEFRM
C=C[C@]1(C)C[C@@H](OC([O-])=NC(=O)c2ccc(O)cc2)[C@@]2(C)[C@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000045320025	563187897	/nfs/dbraw/zinc/18/78/97/563187897.db2.gz	WCSLWLXHOXMSMA-BGRQNGEGSA-N	-1	0	483.605	4.622	1	30		JJEFRM
CC(C)Cc1cc(-c2ccc(Cn3ccnc3)cc2)c(S(=O)(=O)[N-]C(=O)OC(C)C)s1	ZINC000001486123	562920134	/nfs/dbraw/zinc/92/01/34/562920134.db2.gz	LIBZHQJJLOPSQZ-UHFFFAOYSA-N	-1	0	461.609	4.886	1	30		JJEFRM
COc1c(O)cc2c(c1C(=O)[O-])C(=O)C=C1[C@@]2(C)CC[C@@]2(C)[C@H]3C[C@@H](C)C(=O)[C@@H](O)[C@]3(C)CC[C@]12C	ZINC000003974910	562931328	/nfs/dbraw/zinc/93/13/28/562931328.db2.gz	BDVILRAWCBIVCO-RNOWAJLLSA-N	-1	0	496.600	4.672	1	30		JJEFRM
CO/N=C(\C)c1cc(C)cc(C)c1NC(=O)c1sccc1S(=O)(=O)[N-]c1onc(C)c1Cl	ZINC000013560329	562975353	/nfs/dbraw/zinc/97/53/53/562975353.db2.gz	QHCDKIYWFSTMGT-FSJBWODESA-N	-1	0	496.998	4.738	1	30		JJEFRM
CC(C)(C)c1ccc(CNC(=S)NCc2ccc([N-]S(=O)(=O)CC(F)(F)F)cc2)cc1	ZINC000013589553	562978114	/nfs/dbraw/zinc/97/81/14/562978114.db2.gz	CJKNIRAVFSUBNB-UHFFFAOYSA-N	-1	0	473.586	4.864	1	30		JJEFRM
CC(C)(Oc1ccc(F)cc1C#N)[C@@H]1OC[C@H](C/C=C\CCC(=O)[O-])[C@@H](c2cccnc2)O1	ZINC000027745312	563051161	/nfs/dbraw/zinc/05/11/61/563051161.db2.gz	HPSQIZCEFQTPOE-IGBWWFLFSA-N	-1	0	454.498	4.791	1	30		JJEFRM
Cc1ccc(C#N)c(OC(C)(C)[C@@H]2OC[C@@H](C/C=C\CCC(=O)[O-])[C@@H](c3cccnc3)O2)c1	ZINC000027747739	563051164	/nfs/dbraw/zinc/05/11/64/563051164.db2.gz	JEPFLJRQSBXCNS-HSRMANRPSA-N	-1	0	450.535	4.961	1	30		JJEFRM
CCCCc1ncc(C(=O)OC)n1Cc1ccc(-c2ccccc2S(=O)(=O)[N-]C(=O)C2CC2)cc1	ZINC000027867113	563052397	/nfs/dbraw/zinc/05/23/97/563052397.db2.gz	RQAUGLBHXXRTOP-UHFFFAOYSA-N	-1	0	495.601	4.783	1	30		JJEFRM
CCCc1c(O)c(C(C)=O)ccc1OCc1ccc(C(=O)[N-]S(=O)(=O)c2ccccc2)cc1OC	ZINC000027898914	563053171	/nfs/dbraw/zinc/05/31/71/563053171.db2.gz	XSKRKENSECMWON-UHFFFAOYSA-N	-1	0	497.569	4.828	1	30		JJEFRM
COc1ccc(OC)c(C(=O)C2=C(O)C(=O)N(CCCCCC(=O)[O-])[C@@H]2c2ccc(Cl)cc2)c1	ZINC000028824569	563081975	/nfs/dbraw/zinc/08/19/75/563081975.db2.gz	NPUZWSRSWJXSIL-JOCHJYFZSA-N	-1	0	487.936	4.581	1	30		JJEFRM
C=C[C@]1(C)C[C@@H](OC([O-])=NC(=O)c2ccc(OC)cc2)[C@@]2(C)[C@@H]3C(=O)CC[C@@]3(CC[C@H]2C)[C@@H](C)[C@@H]1O	ZINC000034108733	563112153	/nfs/dbraw/zinc/11/21/53/563112153.db2.gz	RUQKGZDUIMYAIL-CZJOGIJPSA-N	-1	0	497.632	4.925	1	30		JJEFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)C[C@@H](C)C2	ZINC000040423180	563142256	/nfs/dbraw/zinc/14/22/56/563142256.db2.gz	RGIHNCPDOQLMPX-ODCWNRFASA-N	-1	0	481.474	4.574	1	30		JJEFRM
Cc1[n-]n(-c2ccccc2)c(=O)c1[C@]1(C(F)(F)F)C(=O)N(c2ccccc2)C2=C1C(=O)C[C@H](C)C2	ZINC000040423182	563142263	/nfs/dbraw/zinc/14/22/63/563142263.db2.gz	RGIHNCPDOQLMPX-SGANQWHYSA-N	-1	0	481.474	4.574	1	30		JJEFRM
COc1ccc(/C=C2\S/C(=N\c3ccccc3)N(Cc3ccc(C(=O)[O-])cc3)C2=O)cc1O	ZINC000040917684	563155931	/nfs/dbraw/zinc/15/59/31/563155931.db2.gz	IZCLPTPCMSVZFO-WBYAUDGUSA-N	-1	0	460.511	4.903	1	30		JJEFRM
CCCCCCCCCCCC(=O)N[C@H](CCCCCC)CO[P@@](=O)([O-])OC[C@H]([NH3+])C(=O)[O-]	ZINC000043649444	563170925	/nfs/dbraw/zinc/17/09/25/563170925.db2.gz	LLWUXQPIUUIRLI-RTWAWAEBSA-N	-1	0	494.610	4.908	1	30		JJEFRM
CCCCCCCCCCCCCCN1CCN(Cc2ccc(-c3nc(=O)o[n-]3)cc2)C(=O)C1=O	ZINC000049784129	563203667	/nfs/dbraw/zinc/20/36/67/563203667.db2.gz	JNVXMJNPLYZEAK-UHFFFAOYSA-N	-1	0	484.641	4.902	1	30		JJEFRM
CCCC1(CCC)CC(=O)C([C@H](c2cccc([N-]S(=O)(=O)c3cn(C)cn3)c2)C2CC2)C(=O)O1	ZINC000101273682	581094675	/nfs/dbraw/zinc/09/46/75/581094675.db2.gz	JCVCIRVPONCYLK-QFIPXVFZSA-N	-1	0	487.622	4.813	1	30		JJEFRM