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)c2ccc(NC(=O)c3cc(S(=O)(=O)[N-]c4ccc(C)c(C)c4)ccc3Cl)cc2)c1C	ZINC000003215528	552307034	/nfs/dbraw/zinc/30/70/34/552307034.db2.gz	FRDRPWJHRAUTHB-UHFFFAOYSA-N	-2	1	589.095	5.416	50	0		KKAAML
COc1ccc(-c2coc3c(c([O-])cc4c3[C@H](c3ccc(-c5ccc(C(=O)[O-])cc5)o3)CC(=O)O4)c2=O)cc1	ZINC000085876591	553688989	/nfs/dbraw/zinc/68/89/89/553688989.db2.gz	KAEZEKAYJSEXJU-IBGZPJMESA-N	-2	1	524.481	5.573	50	0	biogenic	KKAAML
COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@H]4c2ccc(-c3ccc(C(=O)[O-])cc3)o2)cc1	ZINC000085876591	553688990	/nfs/dbraw/zinc/68/89/90/553688990.db2.gz	KAEZEKAYJSEXJU-IBGZPJMESA-N	-2	1	524.481	5.573	50	0	biogenic	KKAAML
Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2nc([O-])c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)cc1	ZINC000033357684	553949973	/nfs/dbraw/zinc/94/99/73/553949973.db2.gz	NVGAKBGLIOAFSC-RPWUZVMVSA-N	-2	1	530.581	5.010	50	0		KKAAML
O=C1[N-]C(=S)SC1=Cc1ccc(OCCOc2ccc(C=C3SC(=S)[N-]C3=O)cc2)cc1	ZINC000033910008	553976354	/nfs/dbraw/zinc/97/63/54/553976354.db2.gz	SUQOFZJPHXIHRH-MJZABRMRSA-N	-2	1	500.648	5.803	50	0		KKAAML
O=C([O-])c1cccc([N-]S(=O)(=O)c2ccc(C(=C(Cl)Cl)c3ccc(S(=O)(=O)Nc4cccc(C(=O)[O-])c4)cc3)cc2)c1	ZINC000029492186	1071140063	/nfs/dbraw/zinc/14/00/63/1071140063.db2.gz	RFDBANIORFTIOQ-UHFFFAOYSA-N	-4	1	647.514	5.879	50	0		KKAAML
O=S(=O)([N-]c1ccc(Cl)c(Cl)c1)c1cccc2c1cccc2S(=O)(=O)[N-]c1ccc(Cl)c(Cl)c1	ZINC000002060759	551742344	/nfs/dbraw/zinc/74/23/44/551742344.db2.gz	ZVJOMULRSDANSC-UHFFFAOYSA-N	-2	1	576.310	7.055	50	0		KKAAML
CCOC(=O)c1c(-c2ccccc2)csc1[N-]c1nc2ccccc2nc1[N-]S(=O)(=O)c1ccccc1C	ZINC000002255516	552083575	/nfs/dbraw/zinc/08/35/75/552083575.db2.gz	SDFKFFCWWLFSLS-UHFFFAOYSA-N	-2	1	544.658	6.388	50	0		KKAAML
O=C([O-])c1ccc([N-]S(=O)(=O)c2cc(NC(=O)c3ccccc3)ccc2/C=C/c2ccc(NC(=O)c3ccccc3)cc2S(=O)(=O)Nc2ccc(C(=O)[O-])cc2)cc1	ZINC000097965535	553905549	/nfs/dbraw/zinc/90/55/49/553905549.db2.gz	TXZPRGMAOALXHD-VAWYXSNFSA-N	-3	1	816.870	7.360	50	0		KKAAML
Cc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2[C@@H](c2ccccc2)N(CC(=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000098023297	554120851	/nfs/dbraw/zinc/12/08/51/554120851.db2.gz	ASQFROFGVAJDNT-GDLZYMKVSA-N	-2	1	643.581	5.732	50	0		KKAAML
CCN(CC)c1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3cc(C(C)(C)C)ccc3C)cc2)cc1S(=O)(=O)[N-]c1ccccc1OC	ZINC000150451426	571502907	/nfs/dbraw/zinc/50/29/07/571502907.db2.gz	JGWVHXDRNKZBEI-UHFFFAOYSA-N	-2	1	678.877	7.001	50	0		KKAAML
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C3C(C)C)C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C2C(C)C	ZINC000210987302	571575998	/nfs/dbraw/zinc/57/59/98/571575998.db2.gz	OABHSHZKXLTWKD-XFPKHNAPSA-N	-3	1	788.806	8.111	50	0		KKAAML
O=S(=O)([N-]c1cccc(Cl)c1)c1cccc2c1cccc2S(=O)(=O)[N-]c1cccc(Cl)c1	ZINC000000841049	551547560	/nfs/dbraw/zinc/54/75/60/551547560.db2.gz	WXINIJLSBGLRFY-UHFFFAOYSA-N	-2	1	507.420	5.748	50	0		KKAAML
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(C3=Nc4nc(C(F)(F)F)nn4[C@H](c4ccc(Cl)cc4)C3)cc2)cc1	ZINC000102921982	555147152	/nfs/dbraw/zinc/14/71/52/555147152.db2.gz	KTBLAFIRACNIPD-NRFANRHFSA-N	-2	1	575.956	5.505	50	0		KKAAML
CCCCCCCCCCCCCCCC/C=C\[C@@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1)C(=O)[O-]	ZINC000211002075	571576015	/nfs/dbraw/zinc/57/60/15/571576015.db2.gz	OMXVLIXDHAEHTQ-RPMGNNNGSA-N	-2	1	525.734	7.372	50	0		KKAAML
O=C([O-])c1ccc([N-]S(=O)(=O)c2ccc(C3=Nc4nc(C(F)(F)F)nn4[C@@H](c4ccc(Cl)cc4)C3)cc2)cc1	ZINC000002631639	552140018	/nfs/dbraw/zinc/14/00/18/552140018.db2.gz	KTBLAFIRACNIPD-OAQYLSRUSA-N	-2	1	575.956	5.505	50	0		KKAAML
C[C@@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)c1nc(=O)c2c(-c3cccs3)csc2[n-]1	ZINC000006144671	552546969	/nfs/dbraw/zinc/54/69/69/552546969.db2.gz	RRGSQMIETVNWTM-CYBMUJFWSA-N	-2	1	543.673	5.493	50	0		KKAAML
O=S(=O)([N-]c1cccc2ccccc21)c1ccc2oc3ccc(S(=O)(=O)[N-]c4cccc5ccccc54)cc3c2c1	ZINC000008451492	553061301	/nfs/dbraw/zinc/06/13/01/553061301.db2.gz	PCXOAXUFYSYEKI-UHFFFAOYSA-N	-2	1	578.671	7.494	50	0		KKAAML
COc1ccc(NS(=O)(=O)c2cc(NC(=O)c3cc(S(=O)(=O)Nc4ccccc4OC)ccc3C)ccc2C)cc1	ZINC000102974746	555184362	/nfs/dbraw/zinc/18/43/62/555184362.db2.gz	ZUDKRPSOPOLZTD-UHFFFAOYSA-N	-2	1	595.699	5.175	50	0		KKAAML
O=C([O-])c1ccccc1-c1ccc([C@H]2CC(=O)Oc3cc(=O)c4c([O-])c(-c5ccc(Cl)cc5)coc-4c32)o1	ZINC000253401040	572285126	/nfs/dbraw/zinc/28/51/26/572285126.db2.gz	FIGCRSATKGRFOH-GOSISDBHSA-N	-2	1	528.900	6.218	50	0		KKAAML
O=C([O-])c1ccc2c(c1)C(=O)N(c1cccc(C(=O)Nc3cc(=O)n(-c4c(Cl)cc(Cl)cc4Cl)[n-]3)c1)C2=O	ZINC000001203377	1072889904	/nfs/dbraw/zinc/88/99/04/1072889904.db2.gz	GMEDWOGPDNFQSF-UHFFFAOYSA-N	-2	1	571.760	5.289	50	0		KKAAML
Cc1ccc([C@H]2CC(c3ccc(F)cc3)=NN2c2nc([O-])c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)cc1	ZINC000033357682	553950083	/nfs/dbraw/zinc/95/00/83/553950083.db2.gz	NVGAKBGLIOAFSC-DNQXCXABSA-N	-2	1	530.581	5.010	50	0		KKAAML
Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2nc([O-])c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)cc1	ZINC000033357683	553950109	/nfs/dbraw/zinc/95/01/09/553950109.db2.gz	NVGAKBGLIOAFSC-ZEQRLZLVSA-N	-2	1	530.581	5.010	50	0		KKAAML
Cc1cc(C)cc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5cccc(C)c5C)CC4)cc(C(=O)[O-])c3c2)c1	ZINC000102314851	554911278	/nfs/dbraw/zinc/91/12/78/554911278.db2.gz	PHLXRPZSQDQPJV-UHFFFAOYSA-N	-2	1	544.677	5.294	50	0		KKAAML
Cc1c(Cl)cccc1S(=O)(=O)[N-]c1ccc2nc(N3CCN(c4ccccc4)CC3)cc(C(=O)[O-])c2c1	ZINC000102314821	554911383	/nfs/dbraw/zinc/91/13/83/554911383.db2.gz	HYWMXCRDWUVBOW-UHFFFAOYSA-N	-2	1	537.041	5.022	50	0		KKAAML
O=C([O-])c1ccc2c3c1cccc3C(=O)N(c1ccc(-c3nc4ccc(N5C(=O)c6cccc7c(C(=O)[O-])ccc(c76)C5=O)cc4[nH]3)cc1)C2=O	ZINC000072126768	562725332	/nfs/dbraw/zinc/72/53/32/562725332.db2.gz	WKPKUIGESDIPJF-UHFFFAOYSA-N	-2	1	672.609	6.534	50	0		KKAAML
CCCCCCCCCCCCCCCC/C=C/[C@@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1)C(=O)[O-]	ZINC000136943146	571449769	/nfs/dbraw/zinc/44/97/69/571449769.db2.gz	OMXVLIXDHAEHTQ-FHNXWNBASA-N	-2	1	525.734	7.372	50	0		KKAAML
COc1ccc(NC(=O)c2cccc([N-]S(=O)(=O)c3cc(F)ccc3C)c2)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000150453274	571503411	/nfs/dbraw/zinc/50/34/11/571503411.db2.gz	IPTVWORVOWYKQG-UHFFFAOYSA-N	-2	1	638.526	6.303	50	0		KKAAML
COc1ccc(NC(=O)c2cccc([N-]S(=O)(=O)c3ccc(Cl)c(Cl)c3)c2)cc1S(=O)(=O)[N-]c1ccc(Cl)cc1	ZINC000150453252	571503442	/nfs/dbraw/zinc/50/34/42/571503442.db2.gz	ZPCMEPGJMIUHNI-UHFFFAOYSA-N	-2	1	640.954	6.509	50	0		KKAAML
O=C([O-])c1ccc(-c2ccc([C@@H]3CC(=O)Oc4cc(=O)c5c([O-])c(-c6ccc(Cl)cc6)coc-5c43)o2)cc1	ZINC000253411951	572287761	/nfs/dbraw/zinc/28/77/61/572287761.db2.gz	PKJIZGIWADNKBC-SFHVURJKSA-N	-2	1	528.900	6.218	50	0		KKAAML
Cc1ccc([N-]S(=O)(=O)c2ccc(F)cc2F)cc1S(=O)(=O)[N-]c1ccc(SC(F)F)cc1	ZINC000096021981	553718715	/nfs/dbraw/zinc/71/87/15/553718715.db2.gz	SPZOGCDWEHJPRF-UHFFFAOYSA-N	-2	1	520.551	5.190	50	0		KKAAML
CC=c1c(C)c2cc3nc(c4c(C(=O)OC)c([O-])c5c(C)c(cc6nc(cc1n2)c(C)c6CC)[nH]c5=4)[C@H](CCC(=O)[O-])[C@H]3C	ZINC000101077929	554578057	/nfs/dbraw/zinc/57/80/57/554578057.db2.gz	OXZGBKMYWHOOCY-CCSNXWMJSA-N	-2	1	592.696	6.928	50	0		KKAAML
C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@H](C)O	ZINC000101099543	554586050	/nfs/dbraw/zinc/58/60/50/554586050.db2.gz	VOSAOZNPRQOANU-FQEVSTJZSA-N	-2	1	580.685	6.834	50	0		KKAAML
C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)[O-])c4C)c(C)c3[C@H](C)O	ZINC000101099543	554586053	/nfs/dbraw/zinc/58/60/53/554586053.db2.gz	VOSAOZNPRQOANU-FQEVSTJZSA-N	-2	1	580.685	6.834	50	0		KKAAML
CC(C)c1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccc(F)cc5)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000101979045	554863372	/nfs/dbraw/zinc/86/33/72/554863372.db2.gz	XZOBNAINSABCPL-UHFFFAOYSA-N	-2	1	548.640	5.323	50	0		KKAAML
CC(C)c1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5F)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000101979062	554863429	/nfs/dbraw/zinc/86/34/29/554863429.db2.gz	BKGUXBNBLHLHQH-UHFFFAOYSA-N	-2	1	548.640	5.323	50	0		KKAAML
C=CCCCCCCCCCCCCCC[C@@H](CC(=O)Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[n-]1)C(=O)[O-]	ZINC000105397573	571404743	/nfs/dbraw/zinc/40/47/43/571404743.db2.gz	FWLPGCILCSXIRA-NRFANRHFSA-N	-2	1	601.015	8.552	50	0		KKAAML
CC(C)(C)OC(=O)N[C@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]	ZINC000150351101	571462141	/nfs/dbraw/zinc/46/21/41/571462141.db2.gz	UFXHMKCFGLKNNF-OAHLLOKOSA-N	-2	1	876.989	6.123	50	0		KKAAML
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2)ccc1Cl	ZINC000150449318	571502014	/nfs/dbraw/zinc/50/20/14/571502014.db2.gz	VDQYEZDGHWZLRQ-UHFFFAOYSA-N	-2	1	640.061	6.221	50	0		KKAAML
O=C([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccc4oc5ccc(-c6nc(-c7ccc(C(=O)[O-])cc7)[nH]c6-c6ccccc6)cc5c4c3)[nH]2)cc1	ZINC000098002677	554053949	/nfs/dbraw/zinc/05/39/49/554053949.db2.gz	FQEHQAVWFSPPGX-UHFFFAOYSA-N	-2	1	692.731	10.431	50	0		KKAAML
O=C([O-])c1ccc(-c2nc(-c3ccc4oc5ccc(-c6nc(-c7ccc(C(=O)[O-])cc7)[nH]c6-c6ccccc6)cc5c4c3)c(-c3ccccc3)[nH]2)cc1	ZINC000098002677	554053952	/nfs/dbraw/zinc/05/39/52/554053952.db2.gz	FQEHQAVWFSPPGX-UHFFFAOYSA-N	-2	1	692.731	10.431	50	0		KKAAML
CC(C)c1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000101979053	554863333	/nfs/dbraw/zinc/86/33/33/554863333.db2.gz	WZGPOSPLFKXDBP-UHFFFAOYSA-N	-2	1	530.650	5.184	50	0		KKAAML
COc1ccc([N-]S(=O)(=O)c2cc([N-]S(=O)(=O)c3ccc(Cl)s3)ccc2N2CCCCC2)cc1	ZINC000102972562	555182511	/nfs/dbraw/zinc/18/25/11/555182511.db2.gz	WSRMWWQIXIUWQN-UHFFFAOYSA-N	-2	1	542.104	5.002	50	0		KKAAML
C=CCCCCCCCCCCCCCC[C@H](CC(=O)Nc1cc(=O)n(-c2c(Cl)cc(Cl)cc2Cl)[n-]1)C(=O)[O-]	ZINC000105397576	571404706	/nfs/dbraw/zinc/40/47/06/571404706.db2.gz	FWLPGCILCSXIRA-OAQYLSRUSA-N	-2	1	601.015	8.552	50	0		KKAAML
CCCCCCCCCCCCCCCC/C=C/[C@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1)C(=O)[O-]	ZINC000136943182	571449856	/nfs/dbraw/zinc/44/98/56/571449856.db2.gz	OMXVLIXDHAEHTQ-FMPYCDKLSA-N	-2	1	525.734	7.372	50	0		KKAAML
O=S(=O)([N-]c1nc2ccccc2nc1Nc1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1)c1ccc(Cl)s1	ZINC000150385270	571468671	/nfs/dbraw/zinc/46/86/71/571468671.db2.gz	LOFYAUFMQLMLQZ-UHFFFAOYSA-N	-2	1	640.090	6.709	50	0		KKAAML
O=C1Nc2c3c1cccc3c(S(=O)(=O)[N-]c1ccc(I)cc1)cc2S(=O)(=O)[N-]c1ccc(I)cc1	ZINC000150422593	571488401	/nfs/dbraw/zinc/48/84/01/571488401.db2.gz	CLMUGVKZVMCNAG-UHFFFAOYSA-N	-2	1	731.331	5.216	50	0		KKAAML
O=C([O-])c1ccc(-c2ccc([C@H]3CC(=O)Oc4cc(=O)c5c([O-])c(-c6ccc(Cl)cc6)coc-5c43)o2)cc1	ZINC000253411950	572287682	/nfs/dbraw/zinc/28/76/82/572287682.db2.gz	PKJIZGIWADNKBC-GOSISDBHSA-N	-2	1	528.900	6.218	50	0		KKAAML
COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@@H](c2ccc(-c3cccc(C(=O)[O-])c3)o2)CC(=O)O4)cc1O	ZINC000217792112	1071292895	/nfs/dbraw/zinc/29/28/95/1071292895.db2.gz	CFZZBVACXHHQSM-QGZVFWFLSA-N	-2	1	540.480	5.279	50	0	biogenic	KKAAML
O=[N+]([O-])c1ccc(N=NCc2cc(Br)c([O-])c(Br)c2)c(S(=O)(=O)[N-]c2ccccc2Cl)c1	ZINC000254762087	1072877869	/nfs/dbraw/zinc/87/78/69/1072877869.db2.gz	FKJGPXWIFSSCQJ-UHFFFAOYSA-N	-2	1	604.664	5.726	50	0		KKAAML
Cc1ccc(S(=O)(=O)[N-]c2cc(-c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3)nn2-c2ccccc2C)cc1	ZINC000001230331	1072890098	/nfs/dbraw/zinc/89/00/98/1072890098.db2.gz	SIOWYWMGKDVTQV-UHFFFAOYSA-N	-2	1	572.712	6.066	50	0		KKAAML
CC(C)Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5ccccc5)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000101873375	554845742	/nfs/dbraw/zinc/84/57/42/554845742.db2.gz	NUYOHOWSEVADSR-UHFFFAOYSA-N	-2	1	544.677	5.259	50	0		KKAAML
Cc1noc([N-]S(=O)(=O)c2ccc(NC(=O)c3cc(S(=O)(=O)[N-]c4ccccc4F)c(Cl)cc3Cl)cc2)c1C	ZINC000103002213	555201734	/nfs/dbraw/zinc/20/17/34/555201734.db2.gz	LTJNEEXDJUXXEN-UHFFFAOYSA-N	-2	1	613.476	5.591	50	0		KKAAML
O=S(=O)([N-]c1nc2ccccc2nc1Nc1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1)c1ccc(Br)s1	ZINC000150385257	571468640	/nfs/dbraw/zinc/46/86/40/571468640.db2.gz	FIOLVKOQUMSENR-UHFFFAOYSA-N	-2	1	684.541	6.818	50	0		KKAAML
Cc1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2[C@H](c2ccccc2)N(CC(=O)[O-])S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000098023298	554120907	/nfs/dbraw/zinc/12/09/07/554120907.db2.gz	ASQFROFGVAJDNT-LJAQVGFWSA-N	-2	1	643.581	5.732	50	0		KKAAML
CCc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5cc(C)ccc5C)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000102314480	554910794	/nfs/dbraw/zinc/91/07/94/554910794.db2.gz	BMYJMFIONVLFHK-UHFFFAOYSA-N	-2	1	544.677	5.240	50	0		KKAAML
O=C([O-])c1ccc(-c2nc(-c3ccccc3)c(-c3ccc(C(=O)c4ccc(-c5nc(-c6ccc(C(=O)[O-])cc6)[nH]c5-c5ccccc5)cc4)cc3)[nH]2)cc1	ZINC000150450089	571502456	/nfs/dbraw/zinc/50/24/56/571502456.db2.gz	MAKUAZCWJCKJKC-UHFFFAOYSA-N	-2	1	706.758	9.762	50	0		KKAAML
O=C([O-])c1ccc(-c2nc(-c3ccc(C(=O)c4ccc(-c5nc(-c6ccc(C(=O)[O-])cc6)[nH]c5-c5ccccc5)cc4)cc3)c(-c3ccccc3)[nH]2)cc1	ZINC000150450089	571502457	/nfs/dbraw/zinc/50/24/57/571502457.db2.gz	MAKUAZCWJCKJKC-UHFFFAOYSA-N	-2	1	706.758	9.762	50	0		KKAAML
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C3C(C)C)C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C2C(C)C	ZINC000160455112	571530780	/nfs/dbraw/zinc/53/07/80/571530780.db2.gz	OABHSHZKXLTWKD-USYBVIFISA-N	-3	1	788.806	8.111	50	0		KKAAML
O=C([O-])Cc1cc(I)c(Oc2cc(I)c([O-])cc2I)c(I)c1	ZINC000200008404	1069723437	/nfs/dbraw/zinc/72/34/37/1069723437.db2.gz	RFVNLUMUAWLJCG-UHFFFAOYSA-N	-2	1	747.830	5.230	50	0		KKAAML
O=C1c2cc(S(=O)(=O)[N-]c3cccc4ccccc43)ccc2-c2ccc(S(=O)(=O)[N-]c3cccc4ccccc43)cc21	ZINC000000626101	551503783	/nfs/dbraw/zinc/50/37/83/551503783.db2.gz	HYMUDSHNEUEORC-UHFFFAOYSA-N	-2	1	590.682	6.806	50	0		KKAAML
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C=Nc1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1	ZINC000000809138	551543742	/nfs/dbraw/zinc/54/37/42/551543742.db2.gz	ZKTPWOCFBYGLMB-NLRVBDNBSA-N	-2	1	510.619	5.976	50	0		KKAAML
Cc1ccc(-n2nc(-c3ccc([N-]S(=O)(=O)c4ccc(C)cc4)cc3)cc2[N-]S(=O)(=O)c2ccc(C)cc2)cc1	ZINC000000822583	551544324	/nfs/dbraw/zinc/54/43/24/551544324.db2.gz	SKAYQAWYSCCRPL-UHFFFAOYSA-N	-2	1	572.712	6.066	50	0		KKAAML
COc1ccccc1[N-]S(=O)(=O)c1cc([N-]S(=O)(=O)c2c(C)c(C)cc(C)c2C)ccc1Cl	ZINC000012624336	553404534	/nfs/dbraw/zinc/40/45/34/553404534.db2.gz	JVTYNKJZWGNCKC-UHFFFAOYSA-N	-2	1	509.049	5.184	50	0		KKAAML
Cc1ccc([C@@H]2CC(c3ccc(F)cc3)=NN2c2nc([O-])c(CC(=O)Nc3ccc(C(=O)[O-])cc3)s2)cc1	ZINC000033357681	553950044	/nfs/dbraw/zinc/95/00/44/553950044.db2.gz	NVGAKBGLIOAFSC-BJKOFHAPSA-N	-2	1	530.581	5.010	50	0		KKAAML
CCc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5cccc(C)c5C)CC4)cc(C(=O)[O-])c3c2)cc1	ZINC000102314476	554910785	/nfs/dbraw/zinc/91/07/85/554910785.db2.gz	ZVWFQVIYVHHTPG-UHFFFAOYSA-N	-2	1	544.677	5.240	50	0		KKAAML
Cc1cccc(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5cc(F)ccc5C)ccc4n3)CC2)c1C	ZINC000102314669	554911026	/nfs/dbraw/zinc/91/10/26/554911026.db2.gz	JQLZNKDOSBGEIT-UHFFFAOYSA-N	-2	1	548.640	5.125	50	0		KKAAML
COc1ccccc1[N-]S(=O)(=O)c1ccc(N2CCOCC2)c(NC(=O)c2cc(S(=O)(=O)[N-]c3cccc(Cl)c3)c(Cl)cc2Cl)c1	ZINC000150422451	571488422	/nfs/dbraw/zinc/48/84/22/571488422.db2.gz	FZBLOGSNBTWEOO-UHFFFAOYSA-N	-2	1	726.060	6.346	50	0		KKAAML
CCCCCCCCCCCCCCCC/C=C\[C@H](CC(=O)Nc1cc(=O)n(-c2ccccc2)[n-]1)C(=O)[O-]	ZINC000211002108	571576139	/nfs/dbraw/zinc/57/61/39/571576139.db2.gz	OMXVLIXDHAEHTQ-XXIFBZJOSA-N	-2	1	525.734	7.372	50	0		KKAAML
COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@@H]4c2ccc(-c3ccc(C(=O)[O-])cc3)o2)cc1OC	ZINC000263585395	572118280	/nfs/dbraw/zinc/11/82/80/572118280.db2.gz	IBXYNFIEELFFEL-GOSISDBHSA-N	-2	1	554.507	5.582	50	0		KKAAML
O=C([O-])c1ccccc1-c1ccc([C@@H]2CC(=O)Oc3cc(=O)c4c([O-])c(-c5ccc(Cl)cc5)coc-4c32)o1	ZINC000253401049	572285118	/nfs/dbraw/zinc/28/51/18/572285118.db2.gz	FIGCRSATKGRFOH-SFHVURJKSA-N	-2	1	528.900	6.218	50	0		KKAAML
O=C1Nc2c3c1cccc3c(S(=O)(=O)[N-]c1ccc(Cl)cc1)cc2S(=O)(=O)[N-]c1ccc(Cl)cc1	ZINC000001220921	551627968	/nfs/dbraw/zinc/62/79/68/551627968.db2.gz	ISIOEVJROSKLQL-UHFFFAOYSA-N	-2	1	548.429	5.314	50	0		KKAAML
O=C(Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)c1cccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)c1	ZINC000003216216	552307888	/nfs/dbraw/zinc/30/78/88/552307888.db2.gz	YAHVQVPWNWGJOO-UHFFFAOYSA-N	-2	1	582.607	5.016	50	0		KKAAML
O=C([O-])c1ccc2c(c1)C(=O)N(c1cc(C(c3ccc(O)c(N4C(=O)c5ccc(C(=O)[O-])cc5C4=O)c3)(C(F)(F)F)C(F)(F)F)ccc1[O-])C2=O	ZINC000098023047	554120311	/nfs/dbraw/zinc/12/03/11/554120311.db2.gz	ZVKWABPKKWMSCG-UHFFFAOYSA-N	-3	1	714.483	5.506	50	0		KKAAML
Cc1ccc(C)c(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5ccc(C)c(C)c5)ccc4n3)CC2)c1	ZINC000102314402	554910816	/nfs/dbraw/zinc/91/08/16/554910816.db2.gz	ISOBGBOTUVLCES-UHFFFAOYSA-N	-2	1	544.677	5.294	50	0		KKAAML
Cc1ccc(C)c(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5cc(F)ccc5C)ccc4n3)CC2)c1	ZINC000102314677	554911127	/nfs/dbraw/zinc/91/11/27/554911127.db2.gz	HDXCSUPIFYOXFA-UHFFFAOYSA-N	-2	1	548.640	5.125	50	0		KKAAML
CC(C)(C)OC(=O)N[C@@H](Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1)C(=O)[O-]	ZINC000150351105	571462159	/nfs/dbraw/zinc/46/21/59/571462159.db2.gz	UFXHMKCFGLKNNF-HNNXBMFYSA-N	-2	1	876.989	6.123	50	0		KKAAML
COc1ccc(-c2cc([O-])c3c(=O)cc4c(c-3o2)[C@H](c2ccc(-c3cccc(C(=O)[O-])c3)o2)CC(=O)O4)cc1O	ZINC000217792208	1071292980	/nfs/dbraw/zinc/29/29/80/1071292980.db2.gz	CFZZBVACXHHQSM-KRWDZBQOSA-N	-2	1	540.480	5.279	50	0	biogenic	KKAAML
C[C@@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1)c1nc(=O)c2c(-c3ccccc3)csc2[n-]1	ZINC000006144736	552547299	/nfs/dbraw/zinc/54/72/99/552547299.db2.gz	JCAGJQCJEXDZKF-OAHLLOKOSA-N	-2	1	537.644	5.432	50	0		KKAAML
O=C(Nc1ccc(-c2ccc(NC(=O)c3cc(Br)ccc3O)cc2)cc1)c1cc(Br)ccc1[O-]	ZINC000100490579	554402601	/nfs/dbraw/zinc/40/26/01/554402601.db2.gz	GLMKTBYNAHIDQA-UHFFFAOYSA-N	-2	1	582.248	6.794	50	0		KKAAML
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(C)c(S(=O)(=O)[N-]c3cccc(C)c3)c2)ccc1Cl	ZINC000102999680	555199529	/nfs/dbraw/zinc/19/95/29/555199529.db2.gz	LQRDETRTUHCSQW-UHFFFAOYSA-N	-2	1	600.118	5.819	50	0		KKAAML
COc1ccc2cc(S(=O)(=O)[N-]c3ccc(Cl)c(Cl)c3)ccc2c1S(=O)(=O)[N-]c1ccc(Cl)c(Cl)c1	ZINC000103660377	555461577	/nfs/dbraw/zinc/46/15/77/555461577.db2.gz	HMKVAHVSIXGQTH-UHFFFAOYSA-N	-2	1	606.336	7.064	50	0		KKAAML
O=S(=O)(c1nc(-c2ccccc2)[n-]c1SCSc1nc(-c2ccccc2)[n-]c1S(=O)(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1	ZINC000150397419	571476888	/nfs/dbraw/zinc/47/68/88/571476888.db2.gz	GJQUQPYMIUWCMD-UHFFFAOYSA-N	-2	1	744.945	9.281	50	0		KKAAML
O=S(=O)(c1nc(-c2ccccc2)[n-]c1SCSc1[n-]c(-c2ccccc2)nc1S(=O)(=O)c1ccc2ccccc2c1)c1ccc2ccccc2c1	ZINC000150397419	571476890	/nfs/dbraw/zinc/47/68/90/571476890.db2.gz	GJQUQPYMIUWCMD-UHFFFAOYSA-N	-2	1	744.945	9.281	50	0		KKAAML
Cc1cc2c(c([O-])c1-c1c(C)cc3c(c1O)C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C3C(C)C)C(=CNc1ccc(O)c(C(=O)[O-])c1)C(=O)C(=O)C2C(C)C	ZINC000210987271	571575983	/nfs/dbraw/zinc/57/59/83/571575983.db2.gz	OABHSHZKXLTWKD-DPCVLPDWSA-N	-3	1	788.806	8.111	50	0		KKAAML
COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@H]4c2ccc(-c3ccc(C(=O)[O-])cc3)o2)cc1OC	ZINC000263585396	572118143	/nfs/dbraw/zinc/11/81/43/572118143.db2.gz	IBXYNFIEELFFEL-SFHVURJKSA-N	-2	1	554.507	5.582	50	0		KKAAML
O=C([O-])Cc1cc(I)c(Oc2cc(I)c([O-])c(I)c2)c(I)c1	ZINC000008681598	553112348	/nfs/dbraw/zinc/11/23/48/553112348.db2.gz	PPJYSSNKSXAVDB-UHFFFAOYSA-N	-2	1	747.830	5.230	50	0	in-vivo	KKAAML
COc1ccc(-c2coc3c(c([O-])cc4c3[C@@H](c3ccc(-c5cccc(C(=O)[O-])c5)o3)CC(=O)O4)c2=O)cc1	ZINC000085877721	553689388	/nfs/dbraw/zinc/68/93/88/553689388.db2.gz	ZPVBVOSXXWFUGU-LJQANCHMSA-N	-2	1	524.481	5.573	50	0	biogenic	KKAAML
COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@@H]4c2ccc(-c3cccc(C(=O)[O-])c3)o2)cc1	ZINC000085877721	553689391	/nfs/dbraw/zinc/68/93/91/553689391.db2.gz	ZPVBVOSXXWFUGU-LJQANCHMSA-N	-2	1	524.481	5.573	50	0	biogenic	KKAAML
Cc1ccc(S(=O)(=O)[N-]c2ccc3nc(N4CCN(c5cccc(C)c5C)CC4)cc(C(=O)[O-])c3c2)cc1C	ZINC000102314398	554910779	/nfs/dbraw/zinc/91/07/79/554910779.db2.gz	HLWDQYZNBCHKOJ-UHFFFAOYSA-N	-2	1	544.677	5.294	50	0		KKAAML
Cc1ccc(C)c(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5cc(C)cc(C)c5)ccc4n3)CC2)c1	ZINC000102314857	554911353	/nfs/dbraw/zinc/91/13/53/554911353.db2.gz	RHUXRWBXJCTZQR-UHFFFAOYSA-N	-2	1	544.677	5.294	50	0		KKAAML
CCOc1ccc(Br)cc1S(=O)(=O)[N-]c1ccc(C)c(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1	ZINC000102972503	555182450	/nfs/dbraw/zinc/18/24/50/555182450.db2.gz	GAPYKFGYJQGODG-UHFFFAOYSA-N	-2	1	559.891	5.411	50	0		KKAAML
Cc1ccc(NC(=O)c2ccc([N-]S(=O)(=O)c3ccc(Cl)s3)cc2)cc1S(=O)(=O)[N-]c1ccc(SC(F)F)cc1	ZINC000150421751	571487883	/nfs/dbraw/zinc/48/78/83/571487883.db2.gz	JDNVOFSCNVWLLK-UHFFFAOYSA-N	-2	1	644.168	6.879	50	0		KKAAML
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2cccc(S(=O)(=O)[N-]c3cccc(Cl)c3)c2)ccc1N1CCCC1	ZINC000150451254	571502975	/nfs/dbraw/zinc/50/29/75/571502975.db2.gz	FAGHPSFPDQHIDC-UHFFFAOYSA-N	-2	1	641.171	5.803	50	0		KKAAML
Cc1ccc(C)c([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3cc(C)ccc3C)c3cccc4c3c2NC4=O)c1	ZINC000001212709	551625661	/nfs/dbraw/zinc/62/56/61/551625661.db2.gz	JSGHBMRFBFKODC-UHFFFAOYSA-N	-2	1	535.647	5.241	50	0		KKAAML
Cc1ccc([N-]S(=O)(=O)c2cc(S(=O)(=O)[N-]c3ccc(C)cc3)c3cccc4c3c2SC4=O)cc1	ZINC000003766417	552414595	/nfs/dbraw/zinc/41/45/95/552414595.db2.gz	QNAPXSJMNHETJP-UHFFFAOYSA-N	-2	1	524.645	5.304	50	0		KKAAML
O=C1Nc2c3c1cccc3c(S(=O)(=O)[N-]c1ccc3ccccc3c1)cc2S(=O)(=O)[N-]c1ccc2ccccc2c1	ZINC000006142965	552544543	/nfs/dbraw/zinc/54/45/43/552544543.db2.gz	WFDOXACBBYCZGU-UHFFFAOYSA-N	-2	1	579.659	6.314	50	0		KKAAML
C[C@H](OC(=O)c1ccc([N-]S(=O)(=O)c2cccs2)cc1)c1nc(=O)c2c(-c3cccs3)csc2[n-]1	ZINC000006144666	552546978	/nfs/dbraw/zinc/54/69/78/552546978.db2.gz	RRGSQMIETVNWTM-ZDUSSCGKSA-N	-2	1	543.673	5.493	50	0		KKAAML
Cc1ccc(S(=O)(=O)[N-]c2cccc(Cl)c2)cc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000012564355	553396215	/nfs/dbraw/zinc/39/62/15/553396215.db2.gz	JFDUQSLHRRQUBZ-UHFFFAOYSA-N	-2	1	505.832	5.557	50	0		KKAAML
COc1ccc(-c2coc3c(c([O-])cc4c3[C@H](c3ccc(-c5cccc(C(=O)[O-])c5)o3)CC(=O)O4)c2=O)cc1	ZINC000085877714	553689250	/nfs/dbraw/zinc/68/92/50/553689250.db2.gz	ZPVBVOSXXWFUGU-IBGZPJMESA-N	-2	1	524.481	5.573	50	0	biogenic	KKAAML
COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@H]4c2ccc(-c3cccc(C(=O)[O-])c3)o2)cc1	ZINC000085877714	553689253	/nfs/dbraw/zinc/68/92/53/553689253.db2.gz	ZPVBVOSXXWFUGU-IBGZPJMESA-N	-2	1	524.481	5.573	50	0	biogenic	KKAAML
O=C(Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)c1ccccc1[N-]S(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000097982856	554005184	/nfs/dbraw/zinc/00/51/84/554005184.db2.gz	HZRYRCPWHSXYSD-UHFFFAOYSA-N	-2	1	644.480	6.866	50	0		KKAAML
O=S(=O)([N-]c1ccc(S(=O)(=O)[N-]c2cccc3ccccc32)cc1)c1ccc(Br)s1	ZINC000059651108	554417985	/nfs/dbraw/zinc/41/79/85/554417985.db2.gz	KXKOIBGCXCIRFO-UHFFFAOYSA-N	-2	1	523.455	5.265	50	0		KKAAML
Cc1ccc(C)c(N2CCN(c3cc(C(=O)[O-])c4cc([N-]S(=O)(=O)c5cc(C)ccc5C)ccc4n3)CC2)c1	ZINC000102314248	554910581	/nfs/dbraw/zinc/91/05/81/554910581.db2.gz	UNHYCBXRNCHWFE-UHFFFAOYSA-N	-2	1	544.677	5.294	50	0		KKAAML
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(S(=O)(=O)[N-]c3ccccc3)cc2)ccc1N1CCCC1	ZINC000102996485	555196269	/nfs/dbraw/zinc/19/62/69/555196269.db2.gz	LRZGMBFMFGIVBF-UHFFFAOYSA-N	-2	1	606.726	5.149	50	0		KKAAML
COc1ccc(NC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(SC(F)F)cc3)c2)cc1[N-]S(=O)(=O)c1ccc(Cl)c(Cl)c1	ZINC000150452396	571503192	/nfs/dbraw/zinc/50/31/92/571503192.db2.gz	CZXFYQKXCVLBHQ-UHFFFAOYSA-N	-2	1	688.583	7.171	50	0		KKAAML
O=C([O-])c1cc(Cl)c([O-])c(C=Nc2ccc3oc(-c4ccc(I)cc4)nc3c2)c1	ZINC000252608791	572268050	/nfs/dbraw/zinc/26/80/50/572268050.db2.gz	HNASFGTYSPLAKF-UHFFFAOYSA-N	-2	1	518.694	5.907	50	0		KKAAML
C[C@H](OC(=O)c1ccccc1[N-]S(=O)(=O)c1cccs1)c1nc(=O)c2c(-c3ccccc3)csc2[n-]1	ZINC000006144732	552547262	/nfs/dbraw/zinc/54/72/62/552547262.db2.gz	JCAGJQCJEXDZKF-HNNXBMFYSA-N	-2	1	537.644	5.432	50	0		KKAAML
CCCCCCc1cc2cc(-c3csc(-c4nc(-c5cc6cc(CCCCCC)c([O-])cc6oc5=O)cs4)n3)c(=O)oc2cc1[O-]	ZINC000150443994	571499609	/nfs/dbraw/zinc/49/96/09/571499609.db2.gz	NBHXZLQBQYFSFR-UHFFFAOYSA-N	-2	1	656.826	9.470	50	0		KKAAML
O=C([O-])c1cc(S(=O)(=O)[N-]c2cccc(C(=O)Nc3cccc(C(F)(F)F)c3)c2)ccc1Br	ZINC000017527635	553597142	/nfs/dbraw/zinc/59/71/42/553597142.db2.gz	CIBDPOIPWSZZSI-UHFFFAOYSA-N	-2	1	543.317	5.219	50	0		KKAAML
COc1ccc(-c2coc3c(c([O-])cc4c3[C@@H](c3ccc(-c5ccc(C(=O)[O-])cc5)o3)CC(=O)O4)c2=O)cc1	ZINC000085876594	553688852	/nfs/dbraw/zinc/68/88/52/553688852.db2.gz	KAEZEKAYJSEXJU-LJQANCHMSA-N	-2	1	524.481	5.573	50	0	biogenic	KKAAML
COc1ccc(-c2coc3c4c(cc(=O)c-3c2[O-])OC(=O)C[C@@H]4c2ccc(-c3ccc(C(=O)[O-])cc3)o2)cc1	ZINC000085876594	553688854	/nfs/dbraw/zinc/68/88/54/553688854.db2.gz	KAEZEKAYJSEXJU-LJQANCHMSA-N	-2	1	524.481	5.573	50	0	biogenic	KKAAML