smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C=C(C)c1ccc(NC(=O)[C@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)cc1	ZINC000022610398	518647744	/nfs/dbraw/zinc/64/77/44/518647744.db2.gz	WNXNTIZSQQFKGZ-INIZCTEOSA-N	-1	1	450.499	1.569	40	30		JDEBMM
Cn1c(N=NCc2cc(Br)c([O-])c(Br)c2)nc2c1c(=O)n(C)c(=O)n2C	ZINC000059488835	569605527	/nfs/dbraw/zinc/60/55/27/569605527.db2.gz	RWDQWHSEXDILIX-NGYBGAFCSA-N	-1	1	486.124	1.647	40	30		JDEBMM
C#CCOc1c(I)cc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1OC	ZINC000408913107	570073845	/nfs/dbraw/zinc/07/38/45/570073845.db2.gz	KRTMSHDNPJUDRF-UXBLZVDNSA-N	-1	1	456.261	1.568	40	30		JDEBMM
C=CCN1C(=O)/C(=C/c2ccc(OCC(=O)OC)c(I)c2)C(=O)[N-]C1=S	ZINC000408902328	570069263	/nfs/dbraw/zinc/06/92/63/570069263.db2.gz	HLGSNFJAUWPUEI-YRNVUSSQSA-N	-1	1	486.287	1.656	40	30		JDEBMM
NC(N)=NS(=O)(=O)c1ccc([N-]N=C2C(=O)N(c3ccccc3)N(c3ccccc3)C2=O)cc1	ZINC000005385074	527124442	/nfs/dbraw/zinc/12/44/42/527124442.db2.gz	UQROFOVIROCKPX-UHFFFAOYSA-N	-1	1	477.506	1.412	40	30		JDEBMM
O=[N+]([O-])c1ccc([O-])c(C=N[N-]c2nc(N3CCOCC3)nc(NCc3ccccc3)[nH+]2)c1	ZINC000408718422	570026036	/nfs/dbraw/zinc/02/60/36/570026036.db2.gz	NPTQWPIFDZKLOH-OEAKJJBVSA-N	-1	1	450.459	1.802	40	30		JDEBMM
O=C([O-])c1ccc(-c2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1	ZINC000013549737	555491099	/nfs/dbraw/zinc/49/10/99/555491099.db2.gz	LDNIGDOXZPUHPI-BUVRLJJBSA-N	-1	1	479.497	1.949	40	30		JDEBMM
COc1ccc(S(=O)(=O)NC(=N)NCCC[C@@H](NC(=O)OCc2ccccc2)C(=O)[O-])cc1	ZINC000098044067	569749803	/nfs/dbraw/zinc/74/98/03/569749803.db2.gz	CWDYHQWQSRMGDY-GOSISDBHSA-N	-1	1	478.527	1.448	40	30		JDEBMM
C=C(C)c1ccc(NC(=O)[C@@H]2CC(=O)Nc3nc(N4CCC(C(N)=O)CC4)[n-]c(=O)c32)cc1	ZINC000022610396	518647667	/nfs/dbraw/zinc/64/76/67/518647667.db2.gz	WNXNTIZSQQFKGZ-MRXNPFEDSA-N	-1	1	450.499	1.569	40	30		JDEBMM
COc1c(I)cc(I)cc1CN=Nc1nn[n-]n1	ZINC000006905776	554561481	/nfs/dbraw/zinc/56/14/81/554561481.db2.gz	QYZDAOHUFSJMDS-UUILKARUSA-N	-1	1	470.012	1.864	40	30		JDEBMM
O=[N+]([O-])c1cc(C=N[N-]c2nc(N3CCOCC3)nc(NCc3ccccc3)[nH+]2)c([O-])c([N+](=O)[O-])c1	ZINC000408718340	570026043	/nfs/dbraw/zinc/02/60/43/570026043.db2.gz	LHWYPJNTZGXRPK-YDZHTSKRSA-N	-1	1	495.456	1.710	40	30		JDEBMM
O=[N+]([O-])c1cc(C=N[N-]c2nc(NCc3ccccc3)nc(N3CCOCC3)[nH+]2)c([O-])c([N+](=O)[O-])c1	ZINC000408718340	570026044	/nfs/dbraw/zinc/02/60/44/570026044.db2.gz	LHWYPJNTZGXRPK-YDZHTSKRSA-N	-1	1	495.456	1.710	40	30		JDEBMM
C=CCN1C(=O)/C(=C/c2cc(OC)c(OCC(=O)OC)cc2Br)C(=O)[N-]C1=S	ZINC000408902882	570069506	/nfs/dbraw/zinc/06/95/06/570069506.db2.gz	MVVJJIBBHBAPDX-IZZDOVSWSA-N	-1	1	469.313	1.822	40	30		JDEBMM
O=C([O-])c1ccc(-c2ccc(CN=Nc3nc(N4CCOCC4)nc(N4CCOCC4)n3)o2)cc1	ZINC000033909254	569637345	/nfs/dbraw/zinc/63/73/45/569637345.db2.gz	LDNIGDOXZPUHPI-IWIPYMOSSA-N	-1	1	479.497	1.949	40	30		JDEBMM
C=CCN1C(=O)/C(=C\c2ccc(OCC(=O)N3CCOCC3)c(Br)c2)C(=O)[N-]C1=S	ZINC000107886679	569857825	/nfs/dbraw/zinc/85/78/25/569857825.db2.gz	CFHLUVACGKBCCX-UVTDQMKNSA-N	-1	1	494.367	1.499	40	30		JDEBMM
C=CCN1C(=O)/C(=C/c2cc(Br)c(OCC(=O)OC)c(OC)c2)C(=O)[N-]C1=S	ZINC000408902526	570069461	/nfs/dbraw/zinc/06/94/61/570069461.db2.gz	JBAWSQHEFOFMBM-IZZDOVSWSA-N	-1	1	469.313	1.822	40	30		JDEBMM