smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1cc(CSc2ccc(Cl)cc2)nc(Sc2c(=O)[nH]c3ccc([N+](=O)[O-])cc3c2-c2ccccc2)[n-]1	ZINC000002263755	551804101	/nfs/dbraw/zinc/80/41/01/551804101.db2.gz	GVDZLEXFIQAQLC-UHFFFAOYSA-N	-1	1	549.033	6.696	50	5		KKBAMM
CC[C@@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc([O-])c2c(c1)occ(Oc1ccc([N+](=O)[O-])cc1)c2=O	ZINC000002272772	551805344	/nfs/dbraw/zinc/80/53/44/551805344.db2.gz	SMTKGUBHBPDLJT-PEBXRYMYSA-N	-1	1	528.514	5.044	50	5		KKBAMM
O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1C(=C([O-])c2ccco2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21	ZINC000002327882	552095644	/nfs/dbraw/zinc/09/56/44/552095644.db2.gz	WCAMSUCLLGQXNT-BYBRNZAOSA-N	-1	1	531.524	5.044	50	5		KKBAMM
CC1=C(C(=O)OC(C)C)[C@H](c2ccc([N+](=O)[O-])cc2)c2c(=O)[n-]c(SCc3ccccc3F)nc2N1	ZINC000002719585	552164008	/nfs/dbraw/zinc/16/40/08/552164008.db2.gz	RMZGCRSQOVWILA-FQEVSTJZSA-N	-1	1	510.547	5.305	50	5		KKBAMM
Cc1ccc(S(=O)(=O)[N-]c2cc(Sc3ccc(Cl)cc3)c([N+](=O)[O-])cc2NS(=O)(=O)c2ccc(C)cc2)cc1	ZINC000008626791	553104177	/nfs/dbraw/zinc/10/41/77/553104177.db2.gz	QWJCXRVGPVPHFP-UHFFFAOYSA-N	-1	1	604.131	6.618	50	5		KKBAMM
Cc1ccc([N-]S(=O)(=O)c2ccc(SCCOc3ccc(C(C)C)c(C)c3)c([N+](=O)[O-])c2)c(C)c1	ZINC000012546623	553391647	/nfs/dbraw/zinc/39/16/47/553391647.db2.gz	MBXHJSBHPFUFHW-UHFFFAOYSA-N	-1	1	514.669	6.615	50	5		KKBAMM
O=C(c1cccc([N+](=O)[O-])c1)[C@H]1C(=C([O-])c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21	ZINC000100883862	554508119	/nfs/dbraw/zinc/50/81/19/554508119.db2.gz	WCAMSUCLLGQXNT-KUYWTNKVSA-N	-1	1	531.524	5.044	50	5		KKBAMM
Cc1ccc(NC(=O)[C@H](OC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)c2ccccc2)c([N+](=O)[O-])c1	ZINC000102975319	555185053	/nfs/dbraw/zinc/18/50/53/555185053.db2.gz	VJUGMKUFZCKJGZ-AREMUKBSSA-N	-1	1	563.563	5.380	50	5		KKBAMM
O=c1oc2cc(Oc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3[N+](=O)[O-])ccc2c2c1CCC2	ZINC000103006555	555204068	/nfs/dbraw/zinc/20/40/68/555204068.db2.gz	VIXKORBFGIWOOG-UHFFFAOYSA-N	-1	1	546.479	5.802	50	5		KKBAMM
CCC[N@@H+](CCc1ccc(NC(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)cc1)[C@H]1CCc2c(O)cccc2C1	ZINC000150344259	571459297	/nfs/dbraw/zinc/45/92/97/571459297.db2.gz	RRCHFOJPFSQICN-LJAQVGFWSA-N	-1	1	713.856	8.295	50	5		KKBAMM
COc1cc(C(c2c(C)[n-]n(-c3ccccc3)c2=O)c2c(C)[nH]n(-c3ccccc3)c2=O)ccc1OC(=O)c1cccc([N+](=O)[O-])c1	ZINC000150436741	571496489	/nfs/dbraw/zinc/49/64/89/571496489.db2.gz	NAUDBKDTTXVUFL-UHFFFAOYSA-N	-1	1	631.645	6.402	50	5		KKBAMM
O=c1/c(=C\c2cc(I)cc(I)c2[O-])sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000150445282	571500488	/nfs/dbraw/zinc/50/04/88/571500488.db2.gz	BTTUDEKMLJVGSQ-SEXPAEGTSA-N	-1	1	733.325	5.142	50	5		KKBAMM
Cc1nc(-n2nc(-c3ccccc3)cc2-c2ccccc2)sc1C(=O)C=C([O-])C(=O)Nc1cc([N+](=O)[O-])ccc1C	ZINC000198725790	571568900	/nfs/dbraw/zinc/56/89/00/571568900.db2.gz	WYFNDBKNHJVVES-UHFFFAOYSA-N	-1	1	565.611	5.968	50	5		KKBAMM
CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C([O-])c1ccco1)[C@]21C(=O)Nc2ccccc21	ZINC000248332138	572258159	/nfs/dbraw/zinc/25/81/59/572258159.db2.gz	IIGHFBBSFNYSHR-BQUCCUTGSA-N	-1	1	545.551	5.434	50	5		KKBAMM
CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc([O-])c2c(c1)occ(Oc1ccc([N+](=O)[O-])cc1)c2=O	ZINC000002272774	551805327	/nfs/dbraw/zinc/80/53/27/551805327.db2.gz	SMTKGUBHBPDLJT-JLCFBVMHSA-N	-1	1	528.514	5.044	50	5		KKBAMM
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=C([O-])c2ccco2)[C@@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21	ZINC000002447767	552122064	/nfs/dbraw/zinc/12/20/64/552122064.db2.gz	BPUCYKFKHMPCOM-BYBRNZAOSA-N	-1	1	531.524	5.044	50	5		KKBAMM
CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(=O)c2c([O-])c3ccc(Cl)cc3oc-2c1	ZINC000008995753	553197137	/nfs/dbraw/zinc/19/71/37/553197137.db2.gz	QWRMCQVLUFYZSZ-FQEVSTJZSA-N	-1	1	509.942	5.696	50	5		KKBAMM
CCCC[C@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc([O-])c2c(c1)oc1cc(Cl)ccc1c2=O	ZINC000008995753	553197139	/nfs/dbraw/zinc/19/71/39/553197139.db2.gz	QWRMCQVLUFYZSZ-FQEVSTJZSA-N	-1	1	509.942	5.696	50	5		KKBAMM
O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1	ZINC000059652098	554419307	/nfs/dbraw/zinc/41/93/07/554419307.db2.gz	QKKKCSFOBJOXRK-UHFFFAOYSA-N	-1	1	559.975	5.940	50	5		KKBAMM
O=C(c1cccc([N+](=O)[O-])c1)[C@H]1C(=C([O-])c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N12	ZINC000100883855	554508131	/nfs/dbraw/zinc/50/81/31/554508131.db2.gz	WCAMSUCLLGQXNT-VFJZKXQJSA-N	-1	1	531.524	5.044	50	5		KKBAMM
Cc1cccc2c([O-])c3c(=O)cc(OC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)cc-3oc12	ZINC000101371190	554744342	/nfs/dbraw/zinc/74/43/42/554744342.db2.gz	DSPLJSUCMAMKPY-JOCHJYFZSA-N	-1	1	528.561	5.483	50	5		KKBAMM
Cc1cccc2c(=O)c3c([O-])cc(OC(=O)[C@@H](Cc4c[nH]c5ccccc45)NC(=O)OC(C)(C)C)cc3oc12	ZINC000101371190	554744344	/nfs/dbraw/zinc/74/43/44/554744344.db2.gz	DSPLJSUCMAMKPY-JOCHJYFZSA-N	-1	1	528.561	5.483	50	5		KKBAMM
O=C(Nc1cc(S(=O)(=O)[N-]c2ccc(Cl)cc2)ccc1Cl)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	ZINC000102958130	555174503	/nfs/dbraw/zinc/17/45/03/555174503.db2.gz	KQOQABCWZJKTIQ-UHFFFAOYSA-N	-1	1	535.409	5.555	50	5		KKBAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)[C@@H]1C=CC(OC(=O)c2cccc([N+](=O)[O-])c2)=CC1	ZINC000136989399	571449873	/nfs/dbraw/zinc/44/98/73/571449873.db2.gz	DKGAPIJDYZGECA-HSZRJFAPSA-N	-1	1	603.635	6.443	50	5		KKBAMM
O=C(Nc1ccc(Br)cc1)c1ccc([N-]c2c([N+](=O)[O-])cc([N+](=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000101078891	1069769531	/nfs/dbraw/zinc/76/95/31/1069769531.db2.gz	XGWMHZRWGLGHTP-UHFFFAOYSA-N	-1	1	502.237	5.170	50	5		KKBAMM
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=C([O-])c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21	ZINC000001315552	551640416	/nfs/dbraw/zinc/64/04/16/551640416.db2.gz	BPUCYKFKHMPCOM-ANOKCIKSSA-N	-1	1	531.524	5.044	50	5		KKBAMM
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000008434818	553029066	/nfs/dbraw/zinc/02/90/66/553029066.db2.gz	PTJCPAKFTSDBAM-ULJKERAFSA-N	-1	1	537.620	5.990	50	5		KKBAMM
O=[N+]([O-])c1ccc(CSc2nnc(-c3cccc(S(=O)(=O)[N-]c4ccc(Cl)cc4)c3)n2-c2cccc(C(F)(F)F)c2)cc1	ZINC000096022143	553719876	/nfs/dbraw/zinc/71/98/76/553719876.db2.gz	VEOQDMHLAWSZIZ-UHFFFAOYSA-N	-1	1	646.072	7.608	50	5		KKBAMM
Cc1ccc(C(=O)O[C@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1S(=O)(=O)[N-]c1ccc(F)cc1	ZINC000102975274	555185097	/nfs/dbraw/zinc/18/50/97/555185097.db2.gz	NXUFAWYMQFRBAM-CQSZACIVSA-N	-1	1	569.489	5.046	50	5		KKBAMM
O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1C(=C([O-])c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21	ZINC000103515107	555423101	/nfs/dbraw/zinc/42/31/01/555423101.db2.gz	WCAMSUCLLGQXNT-MFUXGYHDSA-N	-1	1	531.524	5.044	50	5		KKBAMM
O=c1/c(=C/c2cc(I)cc(I)c2[O-])sc2n1[C@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000150445272	571500514	/nfs/dbraw/zinc/50/05/14/571500514.db2.gz	BTTUDEKMLJVGSQ-DKOMQPSQSA-N	-1	1	733.325	5.142	50	5		KKBAMM
O=C(c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000150448881	571501686	/nfs/dbraw/zinc/50/16/86/571501686.db2.gz	ZYWWWHFAYPPQST-KKPJUDNDSA-N	-1	1	672.119	7.394	50	5		KKBAMM
O=C(c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@H]2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000150448889	571501808	/nfs/dbraw/zinc/50/18/08/571501808.db2.gz	ZYWWWHFAYPPQST-JYKWINSZSA-N	-1	1	672.119	7.394	50	5		KKBAMM
O=C(c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000097983911	1072839820	/nfs/dbraw/zinc/83/98/20/1072839820.db2.gz	WRWDXTPZIZYFOL-CCDXSZQJSA-N	-1	1	672.119	7.394	50	5		KKBAMM
O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)[N-]c3cccc(C(F)(F)F)c3)cc2Cl)c(Cl)c1	ZINC000002157867	551780110	/nfs/dbraw/zinc/78/01/10/551780110.db2.gz	MNXQGBVBFMSHAL-UHFFFAOYSA-N	-1	1	541.718	7.167	50	5		KKBAMM
O=C1c2cc([N+](=O)[O-])cc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(Br)cc2)cc1	ZINC000003044925	552275657	/nfs/dbraw/zinc/27/56/57/552275657.db2.gz	CZZUQKCLRVZQSE-UHFFFAOYSA-N	-1	1	597.359	5.020	50	5		KKBAMM
Cc1ccc(S(=O)(=O)c2c3nc4ccccc4nc3n(CCc3ccccc3)c2[N-]C(=O)c2ccc([N+](=O)[O-])o2)cc1	ZINC000097983963	554013044	/nfs/dbraw/zinc/01/30/44/554013044.db2.gz	VXBHESMDJWGXCX-UHFFFAOYSA-N	-1	1	581.610	5.722	50	5		KKBAMM
O=C1[C@@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1c2ccccc2cc2ccccc21	ZINC000102742063	555030838	/nfs/dbraw/zinc/03/08/38/555030838.db2.gz	IVXWRWYERCRTMU-YTCPBCGMSA-N	-1	1	549.424	6.807	50	5		KKBAMM
Cc1ccc(N2C(=O)c3ccccc3C(=CNNc3ccc(S(=O)(=O)[N-]c4ccc(Cl)cc4)cc3[N+](=O)[O-])C2=O)c(C)c1	ZINC000103004636	555202800	/nfs/dbraw/zinc/20/28/00/555202800.db2.gz	QWLPUEUUPPTVHX-UQQQWYQISA-N	-1	1	618.071	5.810	50	5		KKBAMM
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=C([O-])c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@H]2C=Cc3ccccc3N21	ZINC000103551381	555443692	/nfs/dbraw/zinc/44/36/92/555443692.db2.gz	BPUCYKFKHMPCOM-MFUXGYHDSA-N	-1	1	531.524	5.044	50	5		KKBAMM
O=C(c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000150448895	571501710	/nfs/dbraw/zinc/50/17/10/571501710.db2.gz	ZYWWWHFAYPPQST-BVBBBERJSA-N	-1	1	672.119	7.394	50	5		KKBAMM
O=C(c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)N1N=C2/C(=C/c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000150448886	571501858	/nfs/dbraw/zinc/50/18/58/571501858.db2.gz	ZYWWWHFAYPPQST-PAYBSAACSA-N	-1	1	672.119	7.394	50	5		KKBAMM
CC[C@H](C)[C@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc([O-])c2c(c1)occ(Oc1ccc([N+](=O)[O-])cc1)c2=O	ZINC000002272773	551805337	/nfs/dbraw/zinc/80/53/37/551805337.db2.gz	SMTKGUBHBPDLJT-FPTDNZKUSA-N	-1	1	528.514	5.044	50	5		KKBAMM
O=C(OC(c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1ccc([N+](=O)[O-])cc1	ZINC000003170763	552299379	/nfs/dbraw/zinc/29/93/79/552299379.db2.gz	ZQYJJPJRNKKVHO-UHFFFAOYSA-N	-1	1	548.417	5.573	50	5		KKBAMM
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1ccc(C(=O)O[C@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1	ZINC000006093208	552533871	/nfs/dbraw/zinc/53/38/71/552533871.db2.gz	QFNKGIWVXOMVJB-GOSISDBHSA-N	-1	1	539.610	5.186	50	5		KKBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)cc1NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1	ZINC000012497921	553382025	/nfs/dbraw/zinc/38/20/25/553382025.db2.gz	YKFGNODAYAQPLG-UHFFFAOYSA-N	-1	1	514.991	5.210	50	5		KKBAMM
Cc1ccc([N-]S(=O)(=O)c2ccc(SCc3cc(Cl)cc4c3OCOC4)c([N+](=O)[O-])c2)c(C)c1	ZINC000013148253	553455801	/nfs/dbraw/zinc/45/58/01/553455801.db2.gz	YLTCZHSCXKUZLB-UHFFFAOYSA-N	-1	1	521.016	5.825	50	5		KKBAMM
O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@@H]2c1c2ccccc2cc2ccccc21	ZINC000097954205	553822221	/nfs/dbraw/zinc/82/22/21/553822221.db2.gz	IVXWRWYERCRTMU-MPFGFTFXSA-N	-1	1	549.424	6.807	50	5		KKBAMM
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100044335	554192913	/nfs/dbraw/zinc/19/29/13/554192913.db2.gz	XUWLGTGIHPXLNS-NSOVKSMOSA-N	-1	1	537.620	5.990	50	5		KKBAMM
C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)[O-])c(CCC(=O)OC)c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	ZINC000053682947	554348716	/nfs/dbraw/zinc/34/87/16/554348716.db2.gz	ZCQHFRFEJXRZDF-ZSFNYQMMSA-N	-1	1	718.807	6.527	50	5	in-man	KKBAMM
O=C(CSCc1ccc([N+](=O)[O-])cc1)Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1	ZINC000059652103	554419327	/nfs/dbraw/zinc/41/93/27/554419327.db2.gz	XMOXFAVRFWRAQJ-UHFFFAOYSA-N	-1	1	525.530	5.286	50	5		KKBAMM
Cc1ccc(C(=O)O[C@@H](C)C(=O)Nc2ccc([N+](=O)[O-])cc2C(F)(F)F)cc1S(=O)(=O)[N-]c1ccc(F)cc1	ZINC000102975272	555185063	/nfs/dbraw/zinc/18/50/63/555185063.db2.gz	NXUFAWYMQFRBAM-AWEZNQCLSA-N	-1	1	569.489	5.046	50	5		KKBAMM
O=c1/c(=C/c2cc(I)cc(I)c2[O-])sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000150445277	571500428	/nfs/dbraw/zinc/50/04/28/571500428.db2.gz	BTTUDEKMLJVGSQ-IZBTWGKQSA-N	-1	1	733.325	5.142	50	5		KKBAMM
CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C([O-])c1ccco1)[C@@]21C(=O)Nc2ccccc21	ZINC000229895574	572166801	/nfs/dbraw/zinc/16/68/01/572166801.db2.gz	IIGHFBBSFNYSHR-OAJQQGRKSA-N	-1	1	545.551	5.434	50	5		KKBAMM
O=C1[C@H]2C(=C([O-])N1c1ccc(Br)cc1)ON(c1ccccc1)[C@H]2c1c2ccccc2cc2ccccc21	ZINC000002410518	552113465	/nfs/dbraw/zinc/11/34/65/552113465.db2.gz	IVXWRWYERCRTMU-SSBOKUKZSA-N	-1	1	549.424	6.807	50	5		KKBAMM
O=C(Nc1ccc(Br)c([N+](=O)[O-])c1)c1cc(Br)cc(Cc2ccccc2)c1[O-]	ZINC000002506195	552124978	/nfs/dbraw/zinc/12/49/78/552124978.db2.gz	BLIJMXLUOHNFTK-UHFFFAOYSA-N	-1	1	506.150	5.669	50	5		KKBAMM
O=C(c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)C(c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F	ZINC000003167138	552298353	/nfs/dbraw/zinc/29/83/53/552298353.db2.gz	OPWSZYXSJDAATJ-UHFFFAOYSA-N	-1	1	577.415	5.549	50	5		KKBAMM
O=C1[N-]C(=S)SC1=Cc1cc(Br)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1	ZINC000004180190	552446596	/nfs/dbraw/zinc/44/65/96/552446596.db2.gz	OUVZCIZONYYGBQ-WLRTZDKTSA-N	-1	1	584.189	7.260	50	5		KKBAMM
O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1c2ccccc2cc2ccccc21	ZINC000102738714	555027525	/nfs/dbraw/zinc/02/75/25/555027525.db2.gz	XOGFVUWLFDJLNB-YTCPBCGMSA-N	-1	1	504.973	6.698	50	5		KKBAMM
CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C([O-])c1ccco1)[C@@]21C(=O)Nc2ccccc21	ZINC000248332144	572258199	/nfs/dbraw/zinc/25/81/99/572258199.db2.gz	IIGHFBBSFNYSHR-WPQKMFINSA-N	-1	1	545.551	5.434	50	5		KKBAMM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)/C=C\c3ccccc3[N+](=O)[O-])ccc2N2CCCCC2)cc1	ZINC000103050146	1071328835	/nfs/dbraw/zinc/32/88/35/1071328835.db2.gz	UJCBPERGRRWHIW-SXGWCWSVSA-N	-1	1	536.610	5.046	50	5		KKBAMM
O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)[N-]c3cc(Cl)cc(Cl)c3)cc2Cl)c(Cl)c1	ZINC000002161332	551780723	/nfs/dbraw/zinc/78/07/23/551780723.db2.gz	NOBLVQXRSAHOEU-UHFFFAOYSA-N	-1	1	542.611	7.455	50	5		KKBAMM
O=C(OC(c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1ccc(Cl)c([N+](=O)[O-])c1	ZINC000003167411	552298373	/nfs/dbraw/zinc/29/83/73/552298373.db2.gz	ROOSNJQOSMYWIQ-UHFFFAOYSA-N	-1	1	582.862	6.226	50	5		KKBAMM
O=C([N-]c1ccc(F)cc1[N+](=O)[O-])c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Br	ZINC000059515020	554402008	/nfs/dbraw/zinc/40/20/08/554402008.db2.gz	LYAJMSIDKQJTAQ-UHFFFAOYSA-N	-1	1	524.228	5.477	50	5		KKBAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2cccc([N+](=O)[O-])c2)cc1	ZINC000100617305	554432983	/nfs/dbraw/zinc/43/29/83/554432983.db2.gz	FZQMHBKIVGZDDW-UHFFFAOYSA-N	-1	1	601.619	6.394	50	5		KKBAMM
O=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(F)cc1	ZINC000102884031	555112614	/nfs/dbraw/zinc/11/26/14/555112614.db2.gz	BPZSCUTZVAHZRY-SLQAJWMNSA-N	-1	1	529.524	6.149	50	5		KKBAMM
O=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@@H]1c1ccc(F)cc1	ZINC000102884033	555112650	/nfs/dbraw/zinc/11/26/50/555112650.db2.gz	BPZSCUTZVAHZRY-XBBWARJSSA-N	-1	1	529.524	6.149	50	5		KKBAMM
O=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(F)cc1	ZINC000102884034	555112653	/nfs/dbraw/zinc/11/26/53/555112653.db2.gz	BPZSCUTZVAHZRY-ADXZGYQBSA-N	-1	1	529.524	6.149	50	5		KKBAMM
Cc1cc(=O)oc2cc(Oc3ccc(S(=O)(=O)[N-]c4cccc(C(F)(F)F)c4)cc3[N+](=O)[O-])ccc12	ZINC000103005744	555203816	/nfs/dbraw/zinc/20/38/16/555203816.db2.gz	IVUFLDFORKHHBW-UHFFFAOYSA-N	-1	1	520.441	5.622	50	5		KKBAMM
COc1ccccc1[N-]S(=O)(=O)c1cc(NC(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)c([N+](=O)[O-])c3)cc2)ccc1Cl	ZINC000150449321	571501990	/nfs/dbraw/zinc/50/19/90/571501990.db2.gz	SXEPWZRUNIZTED-UHFFFAOYSA-N	-1	1	651.506	5.764	50	5		KKBAMM
O=C1c2ccccc2C(=CNNc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])C(=O)N1c1cccc(C(F)(F)F)c1	ZINC000150391389	1071170372	/nfs/dbraw/zinc/17/03/72/1071170372.db2.gz	PZSBCYJXYVUCNL-JLPGSUDCSA-N	-1	1	658.014	6.212	50	5		KKBAMM
Nc1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccc(C(=O)[O-])cc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1	ZINC000299803817	1071227897	/nfs/dbraw/zinc/22/78/97/1071227897.db2.gz	FHVZXZOCODYPPH-UHFFFAOYSA-N	-1	1	673.776	10.818	50	5		KKBAMM
Cc1ccc(C)c([N-]S(=O)(=O)c2cc3c(c([N+](=O)[O-])c2)-c2c(cc(S(=O)(=O)Nc4cc(C)ccc4C)cc2[N+](=O)[O-])C3=O)c1	ZINC000005344912	552497628	/nfs/dbraw/zinc/49/76/28/552497628.db2.gz	PQIPDQZYFXLYON-UHFFFAOYSA-N	-1	1	636.664	5.550	50	5		KKBAMM
C[C@H](OC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl	ZINC000006153154	552551804	/nfs/dbraw/zinc/55/18/04/552551804.db2.gz	TXSKXQOTECQOLR-ZDUSSCGKSA-N	-1	1	571.917	5.252	50	5		KKBAMM
Cc1ccc(NC(=O)Nc2ccc([N+](=O)[O-])cc2)cc1S(=O)(=O)[N-]c1ccc(SC(F)F)cc1	ZINC000012500345	553382305	/nfs/dbraw/zinc/38/23/05/553382305.db2.gz	USMXNXYURKGOAF-UHFFFAOYSA-N	-1	1	508.528	5.663	50	5		KKBAMM
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000102572643	554970974	/nfs/dbraw/zinc/97/09/74/554970974.db2.gz	OOAXLMYNIIUFQZ-NSOVKSMOSA-N	-1	1	537.620	5.990	50	5		KKBAMM
Cc1ccc(NC(=O)[C@@H](OC(=O)c2cccc(S(=O)(=O)[N-]c3ccc(F)cc3)c2)c2ccccc2)c([N+](=O)[O-])c1	ZINC000102975321	555184923	/nfs/dbraw/zinc/18/49/23/555184923.db2.gz	VJUGMKUFZCKJGZ-SANMLTNESA-N	-1	1	563.563	5.380	50	5		KKBAMM
O=C(OCc1cc(=O)oc2cc([O-])ccc12)c1c2ccccc2nc2c1CCC/C2=C/c1ccc([N+](=O)[O-])cc1	ZINC000103139133	555309102	/nfs/dbraw/zinc/30/91/02/555309102.db2.gz	AFSIYFNFMIQAHI-RGEXLXHISA-N	-1	1	534.524	6.189	50	5		KKBAMM
CCC[N@@H+](CCc1ccc(NC(=S)Nc2ccc(-c3c4ccc([O-])cc4oc4cc(=O)ccc3-4)c(C(=O)[O-])c2)cc1)[C@@H]1CCc2c(O)cccc2C1	ZINC000150344257	571459307	/nfs/dbraw/zinc/45/93/07/571459307.db2.gz	RRCHFOJPFSQICN-GDLZYMKVSA-N	-1	1	713.856	8.295	50	5		KKBAMM
O=C(OCc1cc(=O)oc2cc([O-])ccc12)c1c2ccccc2nc2c1CCC/C2=C\c1ccc([N+](=O)[O-])cc1	ZINC000103139135	1071337514	/nfs/dbraw/zinc/33/75/14/1071337514.db2.gz	AFSIYFNFMIQAHI-XMHGGMMESA-N	-1	1	534.524	6.189	50	5		KKBAMM
CC(C)(C)CC(C)(C)c1ccc(OCCOc2ccc([N-]S(=O)(=O)c3ccc([N+](=O)[O-])cc3)cc2)cc1	ZINC000001596927	551685487	/nfs/dbraw/zinc/68/54/87/551685487.db2.gz	ZXRIBSSDXNIOAG-UHFFFAOYSA-N	-1	1	526.655	6.567	50	5		KKBAMM
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000008440252	553036970	/nfs/dbraw/zinc/03/69/70/553036970.db2.gz	OOAXLMYNIIUFQZ-VSGBNLITSA-N	-1	1	537.620	5.990	50	5		KKBAMM
Cc1c(C(C)C)c(=O)n(-c2ccc(S(=O)(=O)[N-]c3ccc4sc5ccccc5c(=O)c4c3)cc2)n1C	ZINC000012372078	553360699	/nfs/dbraw/zinc/36/06/99/553360699.db2.gz	POMYGXPHRZNMND-UHFFFAOYSA-N	-1	1	519.648	5.137	50	5		KKBAMM
O=C(Nc1ccccc1[N+](=O)[O-])c1cc(S(=O)(=O)[N-]c2ccc(Br)cc2)ccc1Cl	ZINC000013304916	553458251	/nfs/dbraw/zinc/45/82/51/553458251.db2.gz	RZLYXQONXZOJTN-UHFFFAOYSA-N	-1	1	510.753	5.064	50	5		KKBAMM
O=C([O-])c1ccc(-c2c3ccc(n3)c(-c3ccccc3)c3ccc([nH]3)c(-c3ccccc3)c3ccc(n3)c(-c3ccccc3)c3ccc2[nH]3)cc1	ZINC000095582016	553705479	/nfs/dbraw/zinc/70/54/79/553705479.db2.gz	GZTMFXHPFNRUNU-UHFFFAOYSA-N	-1	1	658.761	11.236	50	5		KKBAMM
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100931079	554527554	/nfs/dbraw/zinc/52/75/54/554527554.db2.gz	PTJCPAKFTSDBAM-NSOVKSMOSA-N	-1	1	537.620	5.990	50	5		KKBAMM
CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)[O-])[C@H]3c2cccc([N+](=O)[O-])c2)cc1	ZINC000101761099	554836858	/nfs/dbraw/zinc/83/68/58/554836858.db2.gz	AYKRXZFQSULRAK-KCEHZKJRSA-N	-1	1	567.642	7.307	50	5		KKBAMM
O=C(Nc1ccc([N+](=O)[O-])cc1Cl)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1[N-]c1ccc(Cl)c(Cl)c1	ZINC000102129690	554884359	/nfs/dbraw/zinc/88/43/59/554884359.db2.gz	GOSLERKYKMZAEV-UHFFFAOYSA-N	-1	1	526.676	6.367	50	5		KKBAMM
O=c1c2ccccc2nc(Sc2ccc(S(=O)(=O)[N-]c3ccccc3)cc2[N+](=O)[O-])n1-c1ccc(F)cc1	ZINC000103005484	555203680	/nfs/dbraw/zinc/20/36/80/555203680.db2.gz	RMSSRIOPBNTTAQ-UHFFFAOYSA-N	-1	1	548.577	5.385	50	5		KKBAMM
CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2cc(=O)c3c([O-])c4ccc(Cl)cc4oc-3c2)CC1	ZINC000245325988	572231989	/nfs/dbraw/zinc/23/19/89/572231989.db2.gz	IKPQHDMKUYPIRZ-SHTZXODSSA-N	-1	1	501.963	5.542	50	5		KKBAMM
CC(C)(C)OC(=O)NC[C@H]1CC[C@H](C(=O)Oc2cc([O-])c3c(c2)oc2cc(Cl)ccc2c3=O)CC1	ZINC000245325988	572231990	/nfs/dbraw/zinc/23/19/90/572231990.db2.gz	IKPQHDMKUYPIRZ-SHTZXODSSA-N	-1	1	501.963	5.542	50	5		KKBAMM
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=C([O-])c2ccco2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21	ZINC000247293208	572240980	/nfs/dbraw/zinc/24/09/80/572240980.db2.gz	BPUCYKFKHMPCOM-ALBQUZEBSA-N	-1	1	531.524	5.044	50	5		KKBAMM
O=S(=O)([N-]c1ccc2c(c1)nc(-c1ccccc1)c1cc(NS(=O)(=O)c3ccccc3)ccc21)c1ccccc1	ZINC000001428910	551669676	/nfs/dbraw/zinc/66/96/76/551669676.db2.gz	JTLVTHIDPUJWIT-UHFFFAOYSA-N	-1	1	565.676	6.657	50	5		KKBAMM
O=C(Cc1ccccc1[N+](=O)[O-])Nc1ccc(S(=O)(=O)[N-]c2ccc(Cl)c(C(F)(F)F)c2)cc1	ZINC000002843717	552200116	/nfs/dbraw/zinc/20/01/16/552200116.db2.gz	AJSAQDDIYBZZCC-UHFFFAOYSA-N	-1	1	513.881	5.249	50	5		KKBAMM
C[C@@H](OC(=O)c1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1)C(=O)Nc1cc([N+](=O)[O-])ccc1Cl	ZINC000006153155	552551792	/nfs/dbraw/zinc/55/17/92/552551792.db2.gz	TXSKXQOTECQOLR-CYBMUJFWSA-N	-1	1	571.917	5.252	50	5		KKBAMM
COc1ccc([N-]S(=O)(=O)c2ccc(Oc3ccc(OCc4ccccc4)cc3)c([N+](=O)[O-])c2)cc1	ZINC000013063423	553443786	/nfs/dbraw/zinc/44/37/86/553443786.db2.gz	DNLQDBTVBBBLSX-UHFFFAOYSA-N	-1	1	506.536	5.776	50	5		KKBAMM
O=C(c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])C(c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F	ZINC000097983617	554010333	/nfs/dbraw/zinc/01/03/33/554010333.db2.gz	YKGZYQXDJYKKEY-UHFFFAOYSA-N	-1	1	577.415	5.549	50	5		KKBAMM
Cc1[n-]n(-c2ccc(C)cc2C)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2C)c1=O)c1ccccc1[N+](=O)[O-]	ZINC000100931080	554527583	/nfs/dbraw/zinc/52/75/83/554527583.db2.gz	PTJCPAKFTSDBAM-VSGBNLITSA-N	-1	1	537.620	5.990	50	5		KKBAMM
CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)[O-])[C@H]3c2cccc([N+](=O)[O-])c2)cc1	ZINC000101761095	554836848	/nfs/dbraw/zinc/83/68/48/554836848.db2.gz	AYKRXZFQSULRAK-ICACTRECSA-N	-1	1	567.642	7.307	50	5		KKBAMM
O=C(Oc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1	ZINC000102896827	555136911	/nfs/dbraw/zinc/13/69/11/555136911.db2.gz	BBUWHNWAKLCWMN-VJGNERBWSA-N	-1	1	569.957	5.519	50	5		KKBAMM
COc1ccc(CCOc2ccc(-c3c4cnn(C)c4[nH]c4c3oc3cc([O-])cc(=O)c34)cc2OC)cc1	ZINC000524731068	1069832875	/nfs/dbraw/zinc/83/28/75/1069832875.db2.gz	JGERYBVOJJABIG-UHFFFAOYSA-N	-1	1	511.534	5.585	50	5		KKBAMM
O=C(Nc1cc([O-])cc([N+](=O)[O-])c1)c1nn2c(nc(-c3ccccc3)cc2C(F)(F)F)c1Br	ZINC000000825591	551544851	/nfs/dbraw/zinc/54/48/51/551544851.db2.gz	XYJCIQAIZCREBQ-UHFFFAOYSA-N	-1	1	522.237	5.044	50	5		KKBAMM
Cc1ccc(C(=O)Nc2cccc([N+](=O)[O-])c2)cc1S(=O)(=O)[N-]c1ccc(NC(=O)c2ccccc2)cc1	ZINC000006270356	552575789	/nfs/dbraw/zinc/57/57/89/552575789.db2.gz	HQSXFWJJYWXUPZ-UHFFFAOYSA-N	-1	1	530.562	5.209	50	5	aggregator	KKBAMM
Cc1cccc2c([O-])c3c(=O)cc(OC(=O)[C@@H](NC(=O)OCc4ccccc4)c4ccccc4)cc-3oc12	ZINC000013591439	553477020	/nfs/dbraw/zinc/47/70/20/553477020.db2.gz	VEABXIZFGGXKBL-SANMLTNESA-N	-1	1	509.514	5.533	50	5		KKBAMM
Cc1cccc2c(=O)c3c([O-])cc(OC(=O)[C@@H](NC(=O)OCc4ccccc4)c4ccccc4)cc3oc12	ZINC000013591439	553477023	/nfs/dbraw/zinc/47/70/23/553477023.db2.gz	VEABXIZFGGXKBL-SANMLTNESA-N	-1	1	509.514	5.533	50	5		KKBAMM
O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@H]2c1c2ccccc2cc2ccccc21	ZINC000013758547	553488513	/nfs/dbraw/zinc/48/85/13/553488513.db2.gz	XOGFVUWLFDJLNB-SSBOKUKZSA-N	-1	1	504.973	6.698	50	5		KKBAMM
C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)OC)c(CCC(=O)[O-])c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	ZINC000008035462	561704415	/nfs/dbraw/zinc/70/44/15/561704415.db2.gz	CABKTHJNHVBKCC-ZSFNYQMMSA-N	-1	1	718.807	6.527	50	5	in-vitro	KKBAMM
Cc1[n-]n(-c2ccc(C)c(C)c2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)c(C)c2)c1=O)c1ccc([N+](=O)[O-])cc1	ZINC000100044339	554192901	/nfs/dbraw/zinc/19/29/01/554192901.db2.gz	XUWLGTGIHPXLNS-VSGBNLITSA-N	-1	1	537.620	5.990	50	5		KKBAMM
O=C(c1ccc([N+](=O)[O-])cc1)[C@@H]1C(=C([O-])c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21	ZINC000103551375	555443760	/nfs/dbraw/zinc/44/37/60/555443760.db2.gz	BPUCYKFKHMPCOM-OVDFTCDZSA-N	-1	1	531.524	5.044	50	5		KKBAMM
O=[N+]([O-])c1cc([N+](=O)[O-])c([N-]c2ccc(S(=O)(=O)c3ccc(Nc4c([N+](=O)[O-])cc([N+](=O)[O-])cc4[N+](=O)[O-])cc3)cc2)c([N+](=O)[O-])c1	ZINC000169715662	571559139	/nfs/dbraw/zinc/55/91/39/571559139.db2.gz	UVKHBEXPZGDPBX-UHFFFAOYSA-N	-1	1	670.485	5.456	50	5		KKBAMM
O=C1[C@@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@@H]2c1c2ccccc2cc2ccccc21	ZINC000230004287	572177805	/nfs/dbraw/zinc/17/78/05/572177805.db2.gz	XOGFVUWLFDJLNB-ZGIBFIJWSA-N	-1	1	504.973	6.698	50	5		KKBAMM
O=C(c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000097984231	1072840725	/nfs/dbraw/zinc/84/07/25/1072840725.db2.gz	ZYWWWHFAYPPQST-HNUILPQMSA-N	-1	1	672.119	7.394	50	5		KKBAMM
CC(C)(C)CC(C)(C)c1ccc(OCCOc2ccc([N+](=O)[O-])cc2NC(=O)c2ccc3ccccc3c2[O-])cc1	ZINC000002163973	551781577	/nfs/dbraw/zinc/78/15/77/551781577.db2.gz	YLLOZNGBTSDGQM-UHFFFAOYSA-N	-1	1	556.659	7.878	50	5		KKBAMM
O=C1[N-]C(=S)NC1=Cc1cc(Br)c(Oc2ccc(C(F)(F)F)cc2[N+](=O)[O-])c(Br)c1	ZINC000004180191	552446658	/nfs/dbraw/zinc/44/66/58/552446658.db2.gz	KZVBCTHFSRFDKR-VZUCSPMQSA-N	-1	1	567.137	5.276	50	5		KKBAMM
CCCCCCc1cc2cc(-c3cc4c5cc(CCCCCC)c(O)cc5oc(=O)c4c(C)n3)c(=O)oc2cc1[O-]	ZINC000097998446	554041415	/nfs/dbraw/zinc/04/14/15/554041415.db2.gz	YSLGONBBOHSYOT-UHFFFAOYSA-N	-1	1	555.671	8.080	50	5	biogenic	KKBAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cccc(OC(=O)c2ccc([N+](=O)[O-])cc2)c1	ZINC000101616378	554806204	/nfs/dbraw/zinc/80/62/04/554806204.db2.gz	NBVCKCACBQBHOY-UHFFFAOYSA-N	-1	1	601.619	6.394	50	5		KKBAMM
CC(C)(C)c1ccc([C@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)[O-])[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	ZINC000101761105	554836961	/nfs/dbraw/zinc/83/69/61/554836961.db2.gz	AYKRXZFQSULRAK-APYJYERMSA-N	-1	1	567.642	7.307	50	5		KKBAMM
Cc1ccc(S(=O)(=O)[N-]c2ccc(NC(=O)c3cc(-c4ccc(Cl)cc4)nc4ccccc43)cc2)cc1[N+](=O)[O-]	ZINC000102994351	555194554	/nfs/dbraw/zinc/19/45/54/555194554.db2.gz	UNKQNTUTINOWMU-UHFFFAOYSA-N	-1	1	573.030	6.825	50	5		KKBAMM
O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1C(=C([O-])c2ccco2)[C@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21	ZINC000103515105	555423110	/nfs/dbraw/zinc/42/31/10/555423110.db2.gz	WCAMSUCLLGQXNT-OVDFTCDZSA-N	-1	1	531.524	5.044	50	5		KKBAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)[C@H]1C=CC(OC(=O)c2cccc([N+](=O)[O-])c2)=CC1	ZINC000136989341	571449957	/nfs/dbraw/zinc/44/99/57/571449957.db2.gz	DKGAPIJDYZGECA-QHCPKHFHSA-N	-1	1	603.635	6.443	50	5		KKBAMM
O=c1/c(=C\c2cc(I)cc(I)c2[O-])sc2n1[C@@H](c1cccc([N+](=O)[O-])c1)C1=C(N=2)c2ccccc2CC1	ZINC000150445288	571500403	/nfs/dbraw/zinc/50/04/03/571500403.db2.gz	BTTUDEKMLJVGSQ-XOBACGFXSA-N	-1	1	733.325	5.142	50	5		KKBAMM
CC1=C[C@@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C([O-])c1ccco1)[C@]21C(=O)Nc2ccccc21	ZINC000248332141	572258156	/nfs/dbraw/zinc/25/81/56/572258156.db2.gz	IIGHFBBSFNYSHR-CKXMCULTSA-N	-1	1	545.551	5.434	50	5		KKBAMM
O=C(c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)N1N=C2/C(=C\c3cccc([N+](=O)[O-])c3)CCC[C@@H]2[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000097984233	1072840610	/nfs/dbraw/zinc/84/06/10/1072840610.db2.gz	ZYWWWHFAYPPQST-ZKJYKYBFSA-N	-1	1	672.119	7.394	50	5		KKBAMM
Cc1ccc(C(C)(C)C)cc1S(=O)(=O)[N-]c1ccc(C(=O)O[C@@H](C)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1	ZINC000006093207	552533896	/nfs/dbraw/zinc/53/38/96/552533896.db2.gz	QFNKGIWVXOMVJB-SFHVURJKSA-N	-1	1	539.610	5.186	50	5		KKBAMM
COc1cc([C@@H]2c3c(O)n(-c4ccccc4C)c(O)c3ON2c2cccc([N+](=O)[O-])c2)ccc1OC(=O)c1ccccc1	ZINC000229938527	572171844	/nfs/dbraw/zinc/17/18/44/572171844.db2.gz	BSYIHBQFXRTASG-ZGIBFIJWSA-N	-1	1	579.565	5.182	50	5		KKBAMM
O=C(c1cccc(S(=O)(=O)[N-]c2ccc(Cl)cc2)c1)N1N=C2/C(=C\c3ccc([N+](=O)[O-])cc3)CCC[C@@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000097983912	1072839758	/nfs/dbraw/zinc/83/97/58/1072839758.db2.gz	WRWDXTPZIZYFOL-YNXMOZLXSA-N	-1	1	672.119	7.394	50	5		KKBAMM
O=C(Nc1cccc([N+](=O)[O-])c1)c1cc(S(=O)(=O)[N-]c2ccc(Br)cc2)ccc1Cl	ZINC000000808516	551543349	/nfs/dbraw/zinc/54/33/49/551543349.db2.gz	LKYWXRQFOKJHIB-UHFFFAOYSA-N	-1	1	510.753	5.064	50	5		KKBAMM
O=C(c1cccc([N+](=O)[O-])c1)[C@@H]1C(=C([O-])c2ccco2)[C@@]2(C(=O)Nc3ccccc32)[C@@H]2C=Cc3ccccc3N21	ZINC000002327880	552095651	/nfs/dbraw/zinc/09/56/51/552095651.db2.gz	WCAMSUCLLGQXNT-ALBQUZEBSA-N	-1	1	531.524	5.044	50	5		KKBAMM
O=[N+]([O-])c1cc(C(F)(F)F)cc([N+](=O)[O-])c1Oc1ccc([N-]S(=O)(=O)c2ccc(Cl)cc2)cc1Cl	ZINC000003134748	552293063	/nfs/dbraw/zinc/29/30/63/552293063.db2.gz	WLAFYBPNVFSZLL-UHFFFAOYSA-N	-1	1	552.270	6.422	50	5		KKBAMM
O=C(OC(c1ccc([N-]S(=O)(=O)c2ccccc2)cc1)(C(F)(F)F)C(F)(F)F)c1cccc([N+](=O)[O-])c1	ZINC000003170754	552299087	/nfs/dbraw/zinc/29/90/87/552299087.db2.gz	QUZXNFCWEWFBQF-UHFFFAOYSA-N	-1	1	548.417	5.573	50	5		KKBAMM
O=C1[C@H]2C(=C([O-])N1c1ccc(Cl)cc1)ON(c1ccccc1)[C@@H]2c1c2ccccc2cc2ccccc21	ZINC000009192336	553218811	/nfs/dbraw/zinc/21/88/11/553218811.db2.gz	XOGFVUWLFDJLNB-MPFGFTFXSA-N	-1	1	504.973	6.698	50	5		KKBAMM
O=C(Nc1ccc([N-]S(=O)(=O)c2ccc(Cl)c(C(=O)Nc3ccc([N+](=O)[O-])cc3)c2)cc1)c1ccccc1	ZINC000100860044	554494696	/nfs/dbraw/zinc/49/46/96/554494696.db2.gz	QVAQIRZUYNEULA-UHFFFAOYSA-N	-1	1	550.980	5.554	50	5		KKBAMM
CC1=C[C@H]2N(c3ccccc31)[C@H](C(=O)c1ccc([N+](=O)[O-])cc1)C(=C([O-])c1ccco1)[C@]21C(=O)Nc2ccccc21	ZINC000101208986	554678045	/nfs/dbraw/zinc/67/80/45/554678045.db2.gz	IIGHFBBSFNYSHR-QODLHPCFSA-N	-1	1	545.551	5.434	50	5		KKBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)ccc1NC(c1ccccc1)c1ccccc1	ZINC000103005592	555203693	/nfs/dbraw/zinc/20/36/93/555203693.db2.gz	OCFJIFOWELQZFM-UHFFFAOYSA-N	-1	1	527.524	6.616	50	5		KKBAMM
COc1cc(-c2c3cnn(C)c3[nH]c3c2oc2cc([O-])cc(=O)c23)ccc1OCCc1ccc2c(c1)CCO2	ZINC000524730349	1069829941	/nfs/dbraw/zinc/82/99/41/1069829941.db2.gz	GHRRTTCNWXTGMA-UHFFFAOYSA-N	-1	1	523.545	5.511	50	5		KKBAMM
O=C(Cc1ccc(Cl)c([N+](=O)[O-])c1)Nc1ccc(S(=O)(=O)[N-]c2cccc(C(F)(F)F)c2)cc1	ZINC000001462567	551679691	/nfs/dbraw/zinc/67/96/91/551679691.db2.gz	MOICWRJJYKOMEH-UHFFFAOYSA-N	-1	1	513.881	5.249	50	5		KKBAMM
CC[C@H](C)[C@@H](NC(=O)OC(C)(C)C)C(=O)Oc1cc([O-])c2c(c1)occ(Oc1ccc([N+](=O)[O-])cc1)c2=O	ZINC000002272775	551805324	/nfs/dbraw/zinc/80/53/24/551805324.db2.gz	SMTKGUBHBPDLJT-RCDICMHDSA-N	-1	1	528.514	5.044	50	5		KKBAMM
CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc(=O)c2c([O-])c3ccc(Cl)cc3oc-2c1	ZINC000009430297	553260971	/nfs/dbraw/zinc/26/09/71/553260971.db2.gz	QWRMCQVLUFYZSZ-HXUWFJFHSA-N	-1	1	509.942	5.696	50	5		KKBAMM
CCCC[C@@H](NC(=O)OCc1ccccc1)C(=O)Oc1cc([O-])c2c(c1)oc1cc(Cl)ccc1c2=O	ZINC000009430297	553260973	/nfs/dbraw/zinc/26/09/73/553260973.db2.gz	QWRMCQVLUFYZSZ-HXUWFJFHSA-N	-1	1	509.942	5.696	50	5		KKBAMM
O=C([O-])CCC(=O)N1c2ccccc2NC2=C(C(=O)C[C@H](c3cccc([N+](=O)[O-])c3)C2)[C@H]1c1ccc(F)cc1	ZINC000102884036	555112632	/nfs/dbraw/zinc/11/26/32/555112632.db2.gz	BPZSCUTZVAHZRY-SONOPUAISA-N	-1	1	529.524	6.149	50	5		KKBAMM
Cc1[n-]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1ccc(OC(=O)c2ccc([N+](=O)[O-])cc2)cc1	ZINC000103114999	555287613	/nfs/dbraw/zinc/28/76/13/555287613.db2.gz	QTKVCXDFDXUXPC-UHFFFAOYSA-N	-1	1	601.619	6.394	50	5		KKBAMM
O=C1c2ccccc2C(=CNNc2ccc(S(=O)(=O)[N-]c3ccc(Cl)cc3)cc2[N+](=O)[O-])C(=O)N1c1cccc(C(F)(F)F)c1	ZINC000150445028	571499938	/nfs/dbraw/zinc/49/99/38/571499938.db2.gz	PZSBCYJXYVUCNL-LFVJCYFKSA-N	-1	1	658.014	6.212	50	5		KKBAMM
Cc1ccc(N2C(=O)c3ccccc3C(=CNNc3ccc(S(=O)(=O)[N-]c4ccc(Cl)cc4)cc3[N+](=O)[O-])C2=O)c(C)c1	ZINC000103004632	1070970660	/nfs/dbraw/zinc/97/06/60/1070970660.db2.gz	QWLPUEUUPPTVHX-KOEQRZSOSA-N	-1	1	618.071	5.810	50	5		KKBAMM
O=C1c2cccc3cc([N+](=O)[O-])cc(c32)C(=O)N1c1ccc(S(=O)(=O)[N-]c2ccc(C(F)(F)F)cc2)cc1	ZINC000001026416	551597608	/nfs/dbraw/zinc/59/76/08/551597608.db2.gz	AAXPHZSTFUDCNF-UHFFFAOYSA-N	-1	1	541.463	5.368	50	5		KKBAMM
CC(C)(C)c1ccc([C@@H]2CC(=O)C3=C(C2)Nc2ccccc2N(C(=O)CCC(=O)[O-])[C@@H]3c2cccc([N+](=O)[O-])c2)cc1	ZINC000001314057	551639990	/nfs/dbraw/zinc/63/99/90/551639990.db2.gz	AYKRXZFQSULRAK-GHRAFVERSA-N	-1	1	567.642	7.307	50	5		KKBAMM
O=[N+]([O-])c1ccc(Oc2c(Cl)cc(S(=O)(=O)[N-]c3ccc(F)c(Cl)c3)cc2Cl)c(Cl)c1	ZINC000002157860	551780107	/nfs/dbraw/zinc/78/01/07/551780107.db2.gz	SRSULLXFUCNVOF-UHFFFAOYSA-N	-1	1	526.156	6.941	50	5		KKBAMM
CC(C)c1cc(C(C)C)c(S(=O)(=O)[N-]c2cc(Sc3ccccc3)cc([N+](=O)[O-])c2)c(C(C)C)c1	ZINC000003622678	552395085	/nfs/dbraw/zinc/39/50/85/552395085.db2.gz	MLPBBMYONSSEKN-UHFFFAOYSA-N	-1	1	512.697	7.917	50	5		KKBAMM
CCOC(=O)c1nn(-c2ccc(Cl)cc2)c(=O)c2c1csc2[N-]C(=O)c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000011757938	553341288	/nfs/dbraw/zinc/34/12/88/553341288.db2.gz	VIXPEHROJQNFKK-UHFFFAOYSA-N	-1	1	533.349	5.091	50	5		KKBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Br)cc2)ccc1SCc1ccccc1Cl	ZINC000012541678	553389890	/nfs/dbraw/zinc/38/98/90/553389890.db2.gz	QCRNLFUEOGKWIM-UHFFFAOYSA-N	-1	1	513.822	6.104	50	5		KKBAMM
O=C(Oc1ccc([C@@H]2c3c(O)n(-c4ccc(Cl)cc4)c(O)c3ON2c2cccc([N+](=O)[O-])c2)cc1)c1ccccc1	ZINC000102896823	555136926	/nfs/dbraw/zinc/13/69/26/555136926.db2.gz	BBUWHNWAKLCWMN-PFBJBMPXSA-N	-1	1	569.957	5.519	50	5		KKBAMM
O=[N+]([O-])c1cc(S(=O)(=O)[N-]c2ccc(Br)cc2)ccc1Oc1ccc2oc3ccccc3c2c1	ZINC000103005581	555203657	/nfs/dbraw/zinc/20/36/57/555203657.db2.gz	UJYDHBKRXBVZPD-UHFFFAOYSA-N	-1	1	539.363	6.850	50	5		KKBAMM
COc1ccc([N-]S(=O)(=O)c2cc(NC(=O)/C=C/c3ccccc3[N+](=O)[O-])ccc2N2CCCCC2)cc1	ZINC000103050149	555232534	/nfs/dbraw/zinc/23/25/34/555232534.db2.gz	UJCBPERGRRWHIW-CXUHLZMHSA-N	-1	1	536.610	5.046	50	5		KKBAMM
C=Cc1c(C)c2cc3nc(cc4[nH]c(cc5nc(cc1[nH]2)c(C)c5CCC(=O)OC)c(CCC(=O)[O-])c4C)[C@@]1(C)C3=CC=C(C(=O)OC)[C@H]1C(=O)OC	ZINC000058568865	562699561	/nfs/dbraw/zinc/69/95/61/562699561.db2.gz	MNCZEEFHIBYYSK-ZSFNYQMMSA-N	-1	1	718.807	6.527	50	5	in-vitro	KKBAMM