smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(C)CC3)[n-]c(=O)c21	ZINC000022610382	525570294	/nfs/dbraw/zinc/57/02/94/525570294.db2.gz	NZBXNMMBDFDOMW-AWEZNQCLSA-N	-1	1	440.460	2.287	40	5		IEBBMM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2	ZINC000040389035	569500749	/nfs/dbraw/zinc/50/07/49/569500749.db2.gz	ADJDGDKDTMNLET-RISCZKNCSA-N	-1	1	426.433	2.121	40	5		IEBBMM
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCC[C@@H]3C)[n-]c(=O)c21	ZINC000040390399	569501033	/nfs/dbraw/zinc/50/10/33/569501033.db2.gz	JENKXOHFQZBZKO-JSGCOSHPSA-N	-1	1	440.460	2.430	40	5		IEBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(O[C@@H](C)C(=O)N2CCOCC2)cc1	ZINC000408595627	557421931	/nfs/dbraw/zinc/42/19/31/557421931.db2.gz	QXQQSNCAUXCGNP-HNNXBMFYSA-N	-1	1	449.485	2.330	40	5		IEBBMM
Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000022609963	525199938	/nfs/dbraw/zinc/19/99/38/525199938.db2.gz	MWSHORFBBRAXRC-CYBMUJFWSA-N	-1	1	426.433	2.041	40	5		IEBBMM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2	ZINC000139103307	569138598	/nfs/dbraw/zinc/13/85/98/569138598.db2.gz	VAFXMRGKBQSYSN-NWDGAFQWSA-N	-1	1	426.433	2.121	40	5		IEBBMM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2	ZINC000040390335	569501083	/nfs/dbraw/zinc/50/10/83/569501083.db2.gz	VAFXMRGKBQSYSN-RYUDHWBXSA-N	-1	1	426.433	2.121	40	5		IEBBMM
Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000022610300	525198405	/nfs/dbraw/zinc/19/84/05/525198405.db2.gz	SHPPASPRIMCXRW-CQSZACIVSA-N	-1	1	440.460	2.287	40	5		IEBBMM
Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000022610302	525218936	/nfs/dbraw/zinc/21/89/36/525218936.db2.gz	SHPPASPRIMCXRW-AWEZNQCLSA-N	-1	1	440.460	2.287	40	5		IEBBMM
Cc1ccnc(NS(=O)(=O)c2ccc([N-]S(=O)(=O)c3ccccc3[N+](=O)[O-])cc2)n1	ZINC000013948204	556976276	/nfs/dbraw/zinc/97/62/76/556976276.db2.gz	BYMKDDCQNSVLES-UHFFFAOYSA-N	-1	1	449.470	2.295	40	5		IEBBMM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2	ZINC000139091333	569138371	/nfs/dbraw/zinc/13/83/71/569138371.db2.gz	WWJNXNDBUNBHKQ-SMDDNHRTSA-N	-1	1	426.433	2.121	40	5		IEBBMM
Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000040388915	569500763	/nfs/dbraw/zinc/50/07/63/569500763.db2.gz	KGQPMTHCWGQDFN-FZMZJTMJSA-N	-1	1	440.460	2.287	40	5		IEBBMM
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000022610009	526082318	/nfs/dbraw/zinc/08/23/18/526082318.db2.gz	ZERCMWUUVUNOQU-CYBMUJFWSA-N	-1	1	426.433	2.041	40	5		IEBBMM
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC[C@@H](C)C3)[n-]c(=O)c21	ZINC000223055301	568778308	/nfs/dbraw/zinc/77/83/08/568778308.db2.gz	NOUCOARWOINYSL-BXUZGUMPSA-N	-1	1	440.460	2.287	40	5		IEBBMM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2	ZINC000139091210	569138376	/nfs/dbraw/zinc/13/83/76/569138376.db2.gz	WWJNXNDBUNBHKQ-BXUZGUMPSA-N	-1	1	426.433	2.121	40	5		IEBBMM
O=[N+]([O-])c1cccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)N3CCCC3)cc2)c1	ZINC000216416576	569429957	/nfs/dbraw/zinc/42/99/57/569429957.db2.gz	YBDAZNNLJRSQFR-UHFFFAOYSA-N	-1	1	425.488	2.321	40	5		IEBBMM
Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000040390349	569501063	/nfs/dbraw/zinc/50/10/63/569501063.db2.gz	QGFBQMYDZCAACH-GXTWGEPZSA-N	-1	1	440.460	2.430	40	5		IEBBMM
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000022610027	525569949	/nfs/dbraw/zinc/56/99/49/525569949.db2.gz	UKOSHNSCWCWSGC-CYBMUJFWSA-N	-1	1	426.433	2.041	40	5		IEBBMM
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC[C@@H](C)C3)[n-]c(=O)c21	ZINC000223055661	568778366	/nfs/dbraw/zinc/77/83/66/568778366.db2.gz	ATGVEJUTAHBFJN-BXUZGUMPSA-N	-1	1	440.460	2.287	40	5		IEBBMM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2	ZINC000040389070	569500723	/nfs/dbraw/zinc/50/07/23/569500723.db2.gz	WWJNXNDBUNBHKQ-RISCZKNCSA-N	-1	1	426.433	2.121	40	5		IEBBMM
C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)C1	ZINC000040388610	569500743	/nfs/dbraw/zinc/50/07/43/569500743.db2.gz	XTPAEPOLLHLUQB-UPJWGTAASA-N	-1	1	440.460	2.225	40	5		IEBBMM
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCC[C@@H]3C)[n-]c(=O)c21	ZINC000040390421	569501046	/nfs/dbraw/zinc/50/10/46/569501046.db2.gz	HHCKIJBCQHWYSX-GXTWGEPZSA-N	-1	1	440.460	2.430	40	5		IEBBMM
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCC[C@@H]3C)[n-]c(=O)c21	ZINC000040390423	569501102	/nfs/dbraw/zinc/50/11/02/569501102.db2.gz	HHCKIJBCQHWYSX-JSGCOSHPSA-N	-1	1	440.460	2.430	40	5		IEBBMM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)cc1OC	ZINC000223581963	568875706	/nfs/dbraw/zinc/87/57/06/568875706.db2.gz	ZBWZBUVWRZWJKD-UHFFFAOYSA-N	-1	1	434.430	2.449	40	5		IEBBMM
Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000022609966	525219239	/nfs/dbraw/zinc/21/92/39/525219239.db2.gz	MWSHORFBBRAXRC-ZDUSSCGKSA-N	-1	1	426.433	2.041	40	5		IEBBMM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2	ZINC000139103192	569138593	/nfs/dbraw/zinc/13/85/93/569138593.db2.gz	VAFXMRGKBQSYSN-VXGBXAGGSA-N	-1	1	426.433	2.121	40	5		IEBBMM
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC[C@H](C)C3)[n-]c(=O)c21	ZINC000040388984	569500746	/nfs/dbraw/zinc/50/07/46/569500746.db2.gz	ATGVEJUTAHBFJN-SMDDNHRTSA-N	-1	1	440.460	2.287	40	5		IEBBMM
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(C)CC3)[n-]c(=O)c21	ZINC000022610358	526082426	/nfs/dbraw/zinc/08/24/26/526082426.db2.gz	PISURIZIULVJIR-CQSZACIVSA-N	-1	1	440.460	2.287	40	5		IEBBMM
Cc1c([N-]S(=O)(=O)c2ccc(O[C@@H](C)C(=O)N3CCOCC3)cc2)cccc1[N+](=O)[O-]	ZINC000408591503	555951843	/nfs/dbraw/zinc/95/18/43/555951843.db2.gz	IOIOCQPBQLZORV-HNNXBMFYSA-N	-1	1	449.485	2.330	40	5		IEBBMM
Cc1c([N-]S(=O)(=O)c2ccc(O[C@H](C)C(=O)N3CCOCC3)cc2)cccc1[N+](=O)[O-]	ZINC000408591507	557421963	/nfs/dbraw/zinc/42/19/63/557421963.db2.gz	IOIOCQPBQLZORV-OAHLLOKOSA-N	-1	1	449.485	2.330	40	5		IEBBMM
Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000223054594	568778433	/nfs/dbraw/zinc/77/84/33/568778433.db2.gz	KGQPMTHCWGQDFN-BXUZGUMPSA-N	-1	1	440.460	2.287	40	5		IEBBMM
C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)C1	ZINC000139071243	569138288	/nfs/dbraw/zinc/13/82/88/569138288.db2.gz	XTPAEPOLLHLUQB-JHJVBQTASA-N	-1	1	440.460	2.225	40	5		IEBBMM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2	ZINC000139089259	569138420	/nfs/dbraw/zinc/13/84/20/569138420.db2.gz	ADJDGDKDTMNLET-BXUZGUMPSA-N	-1	1	426.433	2.121	40	5		IEBBMM
Cc1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000040388914	569500711	/nfs/dbraw/zinc/50/07/11/569500711.db2.gz	KGQPMTHCWGQDFN-SMDDNHRTSA-N	-1	1	440.460	2.287	40	5		IEBBMM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2	ZINC000040390333	569501094	/nfs/dbraw/zinc/50/10/94/569501094.db2.gz	VAFXMRGKBQSYSN-NEPJUHHUSA-N	-1	1	426.433	2.121	40	5		IEBBMM
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC(C)CC3)[n-]c(=O)c21	ZINC000022610381	525570378	/nfs/dbraw/zinc/57/03/78/525570378.db2.gz	NZBXNMMBDFDOMW-CQSZACIVSA-N	-1	1	440.460	2.287	40	5		IEBBMM
Cc1ccc([N+](=O)[O-])cc1[N-]S(=O)(=O)c1ccc(O[C@H](C)C(=O)N2CCOCC2)cc1	ZINC000408595629	555961914	/nfs/dbraw/zinc/96/19/14/555961914.db2.gz	QXQQSNCAUXCGNP-OAHLLOKOSA-N	-1	1	449.485	2.330	40	5		IEBBMM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2	ZINC000139089375	569138410	/nfs/dbraw/zinc/13/84/10/569138410.db2.gz	ADJDGDKDTMNLET-SMDDNHRTSA-N	-1	1	426.433	2.121	40	5		IEBBMM
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000022610013	526082395	/nfs/dbraw/zinc/08/23/95/526082395.db2.gz	ZERCMWUUVUNOQU-ZDUSSCGKSA-N	-1	1	426.433	2.041	40	5		IEBBMM
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC[C@@H](C)C3)[n-]c(=O)c21	ZINC000223055722	568778444	/nfs/dbraw/zinc/77/84/44/568778444.db2.gz	ATGVEJUTAHBFJN-RISCZKNCSA-N	-1	1	440.460	2.287	40	5		IEBBMM
C[C@@H]1C[C@H](C)CN(c2nc3c(c(=O)[n-]2)[C@H](C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)C1	ZINC000139071016	569138234	/nfs/dbraw/zinc/13/82/34/569138234.db2.gz	XTPAEPOLLHLUQB-FRRDWIJNSA-N	-1	1	440.460	2.225	40	5		IEBBMM
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC[C@H](C)C3)[n-]c(=O)c21	ZINC000040388962	569500754	/nfs/dbraw/zinc/50/07/54/569500754.db2.gz	NOUCOARWOINYSL-FZMZJTMJSA-N	-1	1	440.460	2.287	40	5		IEBBMM
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC(C)CC3)[n-]c(=O)c21	ZINC000022610360	526083865	/nfs/dbraw/zinc/08/38/65/526083865.db2.gz	PISURIZIULVJIR-AWEZNQCLSA-N	-1	1	440.460	2.287	40	5		IEBBMM
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC[C@@H](C)C3)[n-]c(=O)c21	ZINC000223055355	568778356	/nfs/dbraw/zinc/77/83/56/568778356.db2.gz	NOUCOARWOINYSL-RISCZKNCSA-N	-1	1	440.460	2.287	40	5		IEBBMM
C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)C1	ZINC000040388608	569500760	/nfs/dbraw/zinc/50/07/60/569500760.db2.gz	XTPAEPOLLHLUQB-AVGNSLFASA-N	-1	1	440.460	2.225	40	5		IEBBMM
Cc1ccnc([N-]S(=O)(=O)c2ccc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)cc2)n1	ZINC000013948203	556975838	/nfs/dbraw/zinc/97/58/38/556975838.db2.gz	ZLWYWSQUKTYSOX-UHFFFAOYSA-N	-1	1	449.470	2.295	40	5		IEBBMM
C[C@@H](Oc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1)C(=O)N1CCOCC1	ZINC000408596176	557421892	/nfs/dbraw/zinc/42/18/92/557421892.db2.gz	RLFLURRBGRGRFM-CQSZACIVSA-N	-1	1	435.458	2.022	40	5		IEBBMM
Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000223054654	568778439	/nfs/dbraw/zinc/77/84/39/568778439.db2.gz	KGQPMTHCWGQDFN-RISCZKNCSA-N	-1	1	440.460	2.287	40	5		IEBBMM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2	ZINC000040389037	569500799	/nfs/dbraw/zinc/50/07/99/569500799.db2.gz	ADJDGDKDTMNLET-FZMZJTMJSA-N	-1	1	426.433	2.121	40	5		IEBBMM
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCCC[C@@H]3C)[n-]c(=O)c21	ZINC000040390397	569501037	/nfs/dbraw/zinc/50/10/37/569501037.db2.gz	JENKXOHFQZBZKO-GXTWGEPZSA-N	-1	1	440.460	2.430	40	5		IEBBMM
Cc1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000040390351	569501110	/nfs/dbraw/zinc/50/11/10/569501110.db2.gz	QGFBQMYDZCAACH-JSGCOSHPSA-N	-1	1	440.460	2.430	40	5		IEBBMM
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000022610030	525571181	/nfs/dbraw/zinc/57/11/81/525571181.db2.gz	UKOSHNSCWCWSGC-ZDUSSCGKSA-N	-1	1	426.433	2.041	40	5		IEBBMM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)[C@@H](C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2	ZINC000040389072	569500767	/nfs/dbraw/zinc/50/07/67/569500767.db2.gz	WWJNXNDBUNBHKQ-FZMZJTMJSA-N	-1	1	426.433	2.121	40	5		IEBBMM
C[C@@H]1C[C@H](C)CN(c2nc3c(c(=O)[n-]2)[C@@H](C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)C1	ZINC000040388606	569500791	/nfs/dbraw/zinc/50/07/91/569500791.db2.gz	XTPAEPOLLHLUQB-XQQFMLRXSA-N	-1	1	440.460	2.225	40	5		IEBBMM
Cc1ccc([N+](=O)[O-])cc1NC(=O)[C@@H]1CC(=O)Nc2nc(N3CCC[C@H](C)C3)[n-]c(=O)c21	ZINC000040388961	569500794	/nfs/dbraw/zinc/50/07/94/569500794.db2.gz	NOUCOARWOINYSL-SMDDNHRTSA-N	-1	1	440.460	2.287	40	5		IEBBMM
C[C@H](Oc1ccc(S(=O)(=O)[N-]c2cccc([N+](=O)[O-])c2)cc1)C(=O)N1CCOCC1	ZINC000408596172	557420521	/nfs/dbraw/zinc/42/05/21/557420521.db2.gz	RLFLURRBGRGRFM-AWEZNQCLSA-N	-1	1	435.458	2.022	40	5		IEBBMM
COc1ccc(-c2noc(C[N-]S(=O)(=O)c3ccc(C)c([N+](=O)[O-])c3)n2)c(OC)c1	ZINC000223762304	568877348	/nfs/dbraw/zinc/87/73/48/568877348.db2.gz	PFYYFDKNSFYZRF-UHFFFAOYSA-N	-1	1	434.430	2.449	40	5		IEBBMM
Cc1cc([N+](=O)[O-])ccc1NC(=O)[C@H]1CC(=O)Nc2nc(N3CCC[C@H](C)C3)[n-]c(=O)c21	ZINC000040388986	569500730	/nfs/dbraw/zinc/50/07/30/569500730.db2.gz	ATGVEJUTAHBFJN-FZMZJTMJSA-N	-1	1	440.460	2.287	40	5		IEBBMM