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)C1CC(=O)Nc2nc(N3CCC(C)CC3)[n-]c(=O)c21	ZINC000022610382	525570303	/nfs/dbraw/zinc/57/03/03/525570303.db2.gz	NZBXNMMBDFDOMW-AWEZNQCLSA-N	-1	3	440.460	2.287	40	5		IEBBHM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2	ZINC000040389035	569500750	/nfs/dbraw/zinc/50/07/50/569500750.db2.gz	ADJDGDKDTMNLET-RISCZKNCSA-N	-1	3	426.433	2.121	40	5		IEBBHM
Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3CCCC[C@@H]3C)[n-]c(=O)c21	ZINC000040390399	569501034	/nfs/dbraw/zinc/50/10/34/569501034.db2.gz	JENKXOHFQZBZKO-JSGCOSHPSA-N	-1	3	440.460	2.430	40	5		IEBBHM
CCOC(=O)c1c[n-]nc1-n1ccc2nc3ccn(Cc4cccnc4)c(=O)c3cc2c1=O	ZINC000040399118	556641441	/nfs/dbraw/zinc/64/14/41/556641441.db2.gz	KNIMMQYNHDJVPF-UHFFFAOYSA-N	-1	3	442.435	2.044	40	5		IEBBHM
CCOC(=O)c1cn[n-]c1-n1ccc2nc3ccn(Cc4cccnc4)c(=O)c3cc2c1=O	ZINC000040399118	556641443	/nfs/dbraw/zinc/64/14/43/556641443.db2.gz	KNIMMQYNHDJVPF-UHFFFAOYSA-N	-1	3	442.435	2.044	40	5		IEBBHM
Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000022609963	525199945	/nfs/dbraw/zinc/19/99/45/525199945.db2.gz	MWSHORFBBRAXRC-CYBMUJFWSA-N	-1	3	426.433	2.041	40	5		IEBBHM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2	ZINC000139103307	569138599	/nfs/dbraw/zinc/13/85/99/569138599.db2.gz	VAFXMRGKBQSYSN-NWDGAFQWSA-N	-1	3	426.433	2.121	40	5		IEBBHM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2	ZINC000040390335	569501084	/nfs/dbraw/zinc/50/10/84/569501084.db2.gz	VAFXMRGKBQSYSN-RYUDHWBXSA-N	-1	3	426.433	2.121	40	5		IEBBHM
Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000022610300	525198416	/nfs/dbraw/zinc/19/84/16/525198416.db2.gz	SHPPASPRIMCXRW-CQSZACIVSA-N	-1	3	440.460	2.287	40	5		IEBBHM
Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC(C)CC4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000022610302	525218943	/nfs/dbraw/zinc/21/89/43/525218943.db2.gz	SHPPASPRIMCXRW-AWEZNQCLSA-N	-1	3	440.460	2.287	40	5		IEBBHM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2	ZINC000139091333	569138372	/nfs/dbraw/zinc/13/83/72/569138372.db2.gz	WWJNXNDBUNBHKQ-SMDDNHRTSA-N	-1	3	426.433	2.121	40	5		IEBBHM
O=C(NC(=S)[N-]c1ccccc1[N+](=O)[O-])c1cc([N+](=O)[O-])ccc1N1CCOCC1	ZINC000017097442	569172358	/nfs/dbraw/zinc/17/23/58/569172358.db2.gz	RBOOXQOMIYWNOQ-UHFFFAOYSA-N	-1	3	431.430	2.466	40	5		IEBBHM
Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000040388915	569500764	/nfs/dbraw/zinc/50/07/64/569500764.db2.gz	KGQPMTHCWGQDFN-FZMZJTMJSA-N	-1	3	440.460	2.287	40	5		IEBBHM
Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000022610009	526082326	/nfs/dbraw/zinc/08/23/26/526082326.db2.gz	ZERCMWUUVUNOQU-CYBMUJFWSA-N	-1	3	426.433	2.041	40	5		IEBBHM
Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3CCC[C@@H](C)C3)[n-]c(=O)c21	ZINC000223055301	568778311	/nfs/dbraw/zinc/77/83/11/568778311.db2.gz	NOUCOARWOINYSL-BXUZGUMPSA-N	-1	3	440.460	2.287	40	5		IEBBHM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2	ZINC000139091210	569138377	/nfs/dbraw/zinc/13/83/77/569138377.db2.gz	WWJNXNDBUNBHKQ-BXUZGUMPSA-N	-1	3	426.433	2.121	40	5		IEBBHM
Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000040390349	569501064	/nfs/dbraw/zinc/50/10/64/569501064.db2.gz	QGFBQMYDZCAACH-GXTWGEPZSA-N	-1	3	440.460	2.430	40	5		IEBBHM
Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000022610027	525569954	/nfs/dbraw/zinc/56/99/54/525569954.db2.gz	UKOSHNSCWCWSGC-CYBMUJFWSA-N	-1	3	426.433	2.041	40	5		IEBBHM
Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3CCC[C@@H](C)C3)[n-]c(=O)c21	ZINC000223055661	568778368	/nfs/dbraw/zinc/77/83/68/568778368.db2.gz	ATGVEJUTAHBFJN-BXUZGUMPSA-N	-1	3	440.460	2.287	40	5		IEBBHM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2	ZINC000040389070	569500724	/nfs/dbraw/zinc/50/07/24/569500724.db2.gz	WWJNXNDBUNBHKQ-RISCZKNCSA-N	-1	3	426.433	2.121	40	5		IEBBHM
C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)C1	ZINC000040388610	569500744	/nfs/dbraw/zinc/50/07/44/569500744.db2.gz	XTPAEPOLLHLUQB-UPJWGTAASA-N	-1	3	440.460	2.225	40	5		IEBBHM
Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3CCCC[C@@H]3C)[n-]c(=O)c21	ZINC000040390421	569501047	/nfs/dbraw/zinc/50/10/47/569501047.db2.gz	HHCKIJBCQHWYSX-GXTWGEPZSA-N	-1	3	440.460	2.430	40	5		IEBBHM
Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3CCCC[C@@H]3C)[n-]c(=O)c21	ZINC000040390423	569501103	/nfs/dbraw/zinc/50/11/03/569501103.db2.gz	HHCKIJBCQHWYSX-JSGCOSHPSA-N	-1	3	440.460	2.430	40	5		IEBBHM
O=C(NC(=S)[N-]c1ccccc1[N+](=O)[O-])c1ccc(N2CCOCC2)c([N+](=O)[O-])c1	ZINC000017097444	569172641	/nfs/dbraw/zinc/17/26/41/569172641.db2.gz	ZGZRXNIYLPNVOJ-UHFFFAOYSA-N	-1	3	431.430	2.466	40	5		IEBBHM
Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCCC4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000022609966	525219242	/nfs/dbraw/zinc/21/92/42/525219242.db2.gz	MWSHORFBBRAXRC-ZDUSSCGKSA-N	-1	3	426.433	2.041	40	5		IEBBHM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2	ZINC000139103192	569138594	/nfs/dbraw/zinc/13/85/94/569138594.db2.gz	VAFXMRGKBQSYSN-VXGBXAGGSA-N	-1	3	426.433	2.121	40	5		IEBBHM
Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3CCC[C@H](C)C3)[n-]c(=O)c21	ZINC000040388984	569500747	/nfs/dbraw/zinc/50/07/47/569500747.db2.gz	ATGVEJUTAHBFJN-SMDDNHRTSA-N	-1	3	440.460	2.287	40	5		IEBBHM
Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3CCC(C)CC3)[n-]c(=O)c21	ZINC000022610358	526082437	/nfs/dbraw/zinc/08/24/37/526082437.db2.gz	PISURIZIULVJIR-CQSZACIVSA-N	-1	3	440.460	2.287	40	5		IEBBHM
Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000223054594	568778434	/nfs/dbraw/zinc/77/84/34/568778434.db2.gz	KGQPMTHCWGQDFN-BXUZGUMPSA-N	-1	3	440.460	2.287	40	5		IEBBHM
C[C@@H]1C[C@@H](C)CN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)C1	ZINC000139071243	569138289	/nfs/dbraw/zinc/13/82/89/569138289.db2.gz	XTPAEPOLLHLUQB-JHJVBQTASA-N	-1	3	440.460	2.225	40	5		IEBBHM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2	ZINC000139089259	569138421	/nfs/dbraw/zinc/13/84/21/569138421.db2.gz	ADJDGDKDTMNLET-BXUZGUMPSA-N	-1	3	426.433	2.121	40	5		IEBBHM
Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC[C@H](C)C4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000040388914	569500712	/nfs/dbraw/zinc/50/07/12/569500712.db2.gz	KGQPMTHCWGQDFN-SMDDNHRTSA-N	-1	3	440.460	2.287	40	5		IEBBHM
C[C@@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccccc1[N+](=O)[O-])CC(=O)N2	ZINC000040390333	569501095	/nfs/dbraw/zinc/50/10/95/569501095.db2.gz	VAFXMRGKBQSYSN-NEPJUHHUSA-N	-1	3	426.433	2.121	40	5		IEBBHM
Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3CCC(C)CC3)[n-]c(=O)c21	ZINC000022610381	525570386	/nfs/dbraw/zinc/57/03/86/525570386.db2.gz	NZBXNMMBDFDOMW-CQSZACIVSA-N	-1	3	440.460	2.287	40	5		IEBBHM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2	ZINC000139089375	569138412	/nfs/dbraw/zinc/13/84/12/569138412.db2.gz	ADJDGDKDTMNLET-SMDDNHRTSA-N	-1	3	426.433	2.121	40	5		IEBBHM
Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000022610013	526082402	/nfs/dbraw/zinc/08/24/02/526082402.db2.gz	ZERCMWUUVUNOQU-ZDUSSCGKSA-N	-1	3	426.433	2.041	40	5		IEBBHM
Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3CCC[C@@H](C)C3)[n-]c(=O)c21	ZINC000223055722	568778445	/nfs/dbraw/zinc/77/84/45/568778445.db2.gz	ATGVEJUTAHBFJN-RISCZKNCSA-N	-1	3	440.460	2.287	40	5		IEBBHM
C[C@@H]1C[C@H](C)CN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)C1	ZINC000139071016	569138236	/nfs/dbraw/zinc/13/82/36/569138236.db2.gz	XTPAEPOLLHLUQB-FRRDWIJNSA-N	-1	3	440.460	2.225	40	5		IEBBHM
Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3CCC[C@H](C)C3)[n-]c(=O)c21	ZINC000040388962	569500755	/nfs/dbraw/zinc/50/07/55/569500755.db2.gz	NOUCOARWOINYSL-FZMZJTMJSA-N	-1	3	440.460	2.287	40	5		IEBBHM
Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3CCC(C)CC3)[n-]c(=O)c21	ZINC000022610360	526083883	/nfs/dbraw/zinc/08/38/83/526083883.db2.gz	PISURIZIULVJIR-AWEZNQCLSA-N	-1	3	440.460	2.287	40	5		IEBBHM
Cc1nc(N)[n-]c(=O)c1CCCN(c1ccccc1)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000017039752	556653916	/nfs/dbraw/zinc/65/39/16/556653916.db2.gz	QKJOFRVEYVILKH-UHFFFAOYSA-N	-1	3	443.485	2.397	40	5		IEBBHM
Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3CCC[C@@H](C)C3)[n-]c(=O)c21	ZINC000223055355	568778357	/nfs/dbraw/zinc/77/83/57/568778357.db2.gz	NOUCOARWOINYSL-RISCZKNCSA-N	-1	3	440.460	2.287	40	5		IEBBHM
C[C@H]1C[C@H](C)CN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)C1	ZINC000040388608	569500761	/nfs/dbraw/zinc/50/07/61/569500761.db2.gz	XTPAEPOLLHLUQB-AVGNSLFASA-N	-1	3	440.460	2.225	40	5		IEBBHM
Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCC[C@@H](C)C4)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000223054654	568778440	/nfs/dbraw/zinc/77/84/40/568778440.db2.gz	KGQPMTHCWGQDFN-RISCZKNCSA-N	-1	3	440.460	2.287	40	5		IEBBHM
CC(=O)N[C@@H](c1ccccc1)[C@@H]([N-]S(=O)(=O)c1ccccc1[N+](=O)[O-])C(=O)OC(C)C	ZINC000004293666	569461857	/nfs/dbraw/zinc/46/18/57/569461857.db2.gz	BZQMQEUALKZYKO-RBUKOAKNSA-N	-1	3	449.485	2.071	40	5		IEBBHM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1ccc([N+](=O)[O-])cc1)CC(=O)N2	ZINC000040389037	569500800	/nfs/dbraw/zinc/50/08/00/569500800.db2.gz	ADJDGDKDTMNLET-FZMZJTMJSA-N	-1	3	426.433	2.121	40	5		IEBBHM
Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3CCCC[C@@H]3C)[n-]c(=O)c21	ZINC000040390397	569501038	/nfs/dbraw/zinc/50/10/38/569501038.db2.gz	JENKXOHFQZBZKO-GXTWGEPZSA-N	-1	3	440.460	2.430	40	5		IEBBHM
Cc1ccc(NC(=O)C2CC(=O)Nc3nc(N4CCCC[C@@H]4C)[n-]c(=O)c32)cc1[N+](=O)[O-]	ZINC000040390351	569501111	/nfs/dbraw/zinc/50/11/11/569501111.db2.gz	QGFBQMYDZCAACH-JSGCOSHPSA-N	-1	3	440.460	2.430	40	5		IEBBHM
Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3CCCCC3)[n-]c(=O)c21	ZINC000022610030	525571184	/nfs/dbraw/zinc/57/11/84/525571184.db2.gz	UKOSHNSCWCWSGC-ZDUSSCGKSA-N	-1	3	426.433	2.041	40	5		IEBBHM
COc1c([O-])ccc(/C=c2\sc3nc4cc(Br)cnc4n3c2=O)c1[N+](=O)[O-]	ZINC000408721073	556618176	/nfs/dbraw/zinc/61/81/76/556618176.db2.gz	JYSDPKTWYGZNFL-WCIBSUBMSA-N	-1	3	449.242	2.237	40	5		IEBBHM
C[C@H]1CCCCN1c1nc2c(c(=O)[n-]1)C(C(=O)Nc1cccc([N+](=O)[O-])c1)CC(=O)N2	ZINC000040389072	569500768	/nfs/dbraw/zinc/50/07/68/569500768.db2.gz	WWJNXNDBUNBHKQ-FZMZJTMJSA-N	-1	3	426.433	2.121	40	5		IEBBHM
C[C@@H]1C[C@H](C)CN(c2nc3c(c(=O)[n-]2)C(C(=O)Nc2ccccc2[N+](=O)[O-])CC(=O)N3)C1	ZINC000040388606	569500792	/nfs/dbraw/zinc/50/07/92/569500792.db2.gz	XTPAEPOLLHLUQB-XQQFMLRXSA-N	-1	3	440.460	2.225	40	5		IEBBHM
Cc1ccc([N+](=O)[O-])cc1NC(=O)C1CC(=O)Nc2nc(N3CCC[C@H](C)C3)[n-]c(=O)c21	ZINC000040388961	569500795	/nfs/dbraw/zinc/50/07/95/569500795.db2.gz	NOUCOARWOINYSL-SMDDNHRTSA-N	-1	3	440.460	2.287	40	5		IEBBHM
Cc1cc([N+](=O)[O-])ccc1NC(=O)C1CC(=O)Nc2nc(N3CCC[C@H](C)C3)[n-]c(=O)c21	ZINC000040388986	569500731	/nfs/dbraw/zinc/50/07/31/569500731.db2.gz	ATGVEJUTAHBFJN-FZMZJTMJSA-N	-1	3	440.460	2.287	40	5		IEBBHM