smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1-c1c2ccc(=O)cc-2oc2cc(O)ccc21	ZINC000095862964	553714086	/nfs/dbraw/zinc/71/40/86/553714086.db2.gz	MQGBYISSPZLIEZ-UHFFFAOYSA-N	-1	2	647.895	7.019	40	5		KKBBLM
Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1cc([N+](=O)[O-])ccc1[O-]	ZINC000101527154	554794299	/nfs/dbraw/zinc/79/42/99/554794299.db2.gz	LQHSYCSRJXGYFC-VWLOTQADSA-N	-1	2	566.401	5.775	40	5		KKBBLM
Cc1[nH]n(-c2ccccc2)c(=O)c1C(c1c(C)[nH]n(-c2ccccc2)c1=O)c1cc([N+](=O)[O-])cc(Br)c1[O-]	ZINC000108423151	1069718540	/nfs/dbraw/zinc/71/85/40/1069718540.db2.gz	RBBLUODDHRQDTK-UHFFFAOYSA-N	-1	2	576.407	5.643	40	5		KKBBLM
CC=c1c(C)c2cc3nc(c4c5[nH]c(cc6[nH]c(cc1[nH+]2)c(C)c6CC)c(C)c5c(=O)c4C(=O)[O-])[C@H](CCC(=O)[O-])[C@@H]3C	ZINC000004428315	552460902	/nfs/dbraw/zinc/46/09/02/552460902.db2.gz	LBTSOAOHYOZENH-QWMYNDFQSA-N	-1	2	578.669	6.840	40	5		KKBBLM
Cc1[n-]n(-c2nc(-c3ccccc3O)cs2)c(=O)c1C(c1c(C)[nH]n(-c2nc(-c3ccccc3O)cs2)c1=O)c1cccc([N+](=O)[O-])c1	ZINC000008426233	553018006	/nfs/dbraw/zinc/01/80/06/553018006.db2.gz	RQAQYGIIOXPHEP-ULJKERAFSA-N	-1	2	679.740	6.414	40	5		KKBBLM
Cc1[nH]n(-c2ccc(Cl)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(Cl)cc2)c1=O)c1cc([N+](=O)[O-])ccc1[O-]	ZINC000101527151	554794291	/nfs/dbraw/zinc/79/42/91/554794291.db2.gz	LQHSYCSRJXGYFC-RUZDIDTESA-N	-1	2	566.401	5.775	40	5		KKBBLM
CCCCCCOc1ccc(C(c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[n-]c2-c2ccccc2)c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]c2-c2ccccc2)cc1	ZINC000150363249	571464258	/nfs/dbraw/zinc/46/42/58/571464258.db2.gz	YZJWBLOKKSLBFP-UHFFFAOYSA-N	-1	2	750.812	9.759	40	5		KKBBLM
Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1cc([N+](=O)[O-])ccc1[O-]	ZINC000016292761	553559247	/nfs/dbraw/zinc/55/92/47/553559247.db2.gz	YJYOGLFWUVHCQS-ZVBBVAIHSA-N	-1	2	525.565	5.079	40	5		KKBBLM
O=c1c(C(c2c(=O)n(-c3nc(-c4ccc(Br)cc4)cs3)[nH]c2-c2ccccc2)c2ccc([N+](=O)[O-])cc2)c(-c2ccccc2)[n-]n1-c1nc(-c2ccc(Br)cc2)cs1	ZINC000150340251	571457716	/nfs/dbraw/zinc/45/77/16/571457716.db2.gz	STLHCRWWMCXUDD-SCGMLGLWSA-N	-1	2	929.676	10.585	40	5		KKBBLM
O=C([O-])c1c(Br)c(Br)c(Br)c(Br)c1C(=O)Nc1cc([N+](=O)[O-])ccc1O	ZINC000150385949	571469046	/nfs/dbraw/zinc/46/90/46/571469046.db2.gz	WEKDMJXWTVFXRV-UHFFFAOYSA-N	-1	2	617.826	5.301	40	5		KKBBLM
CCn1c(S/C(=C\c2cc(Br)cc([N+](=O)[O-])c2O)C(=O)[O-])nnc1-c1ccc(Cl)cc1	ZINC000408632649	572289148	/nfs/dbraw/zinc/28/91/48/572289148.db2.gz	GIUFHZDYORXZMN-NVNXTCNLSA-N	-1	2	525.768	5.213	40	5		KKBBLM
O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@@H]1c1ccc([N+](=O)[O-])cc1	ZINC000150441023	571498183	/nfs/dbraw/zinc/49/81/83/571498183.db2.gz	WRWDXTPZIZYFOL-LSIGONSASA-N	-1	2	672.119	7.394	40	5		KKBBLM
O=[N+]([O-])c1cc(S(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(Cl)cc3)c([N+](=O)[O-])c2)ccc1[N-]S(=O)(=O)c1ccc(Cl)cc1	ZINC000150387064	571469672	/nfs/dbraw/zinc/46/96/72/571469672.db2.gz	VRMDMEFDOXDSOI-UHFFFAOYSA-N	-1	2	687.517	5.244	40	5		KKBBLM
O=C(c1cccc(S(=O)(=O)Nc2ccc(Cl)cc2)c1)N1N=C2/C(=C/c3ccc([N+](=O)[O-])cc3)CCC[C@H]2[C@H]1c1ccc([N+](=O)[O-])cc1	ZINC000150441022	571498217	/nfs/dbraw/zinc/49/82/17/571498217.db2.gz	WRWDXTPZIZYFOL-RJRATBSMSA-N	-1	2	672.119	7.394	40	5		KKBBLM
COC(=O)c1ccc(C(c2c(-c3ccccc3)[n-]n(-c3ccc([N+](=O)[O-])cc3)c2=O)c2c(=O)n(-c3ccc([N+](=O)[O-])cc3)[nH]c2-c2ccccc2)cc1	ZINC000150406676	571479892	/nfs/dbraw/zinc/47/98/92/571479892.db2.gz	AEKKVIOERILIPJ-UHFFFAOYSA-N	-1	2	708.687	7.586	40	5		KKBBLM
Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1cc([N+](=O)[O-])ccc1[O-]	ZINC000100922635	554522335	/nfs/dbraw/zinc/52/23/35/554522335.db2.gz	YJYOGLFWUVHCQS-CLJLJLNGSA-N	-1	2	525.565	5.079	40	5		KKBBLM
Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1cc([N+](=O)[O-])ccc1[O-]	ZINC000248134374	572254839	/nfs/dbraw/zinc/25/48/39/572254839.db2.gz	YJYOGLFWUVHCQS-UQWUFBTJSA-N	-1	2	525.565	5.079	40	5		KKBBLM
Cc1[nH]n(-c2ccc(C)cc2)c(=O)c1C(c1c(C)[nH]n(-c2ccc(C)cc2)c1=O)c1cc([N+](=O)[O-])ccc1[O-]	ZINC000100922633	554522345	/nfs/dbraw/zinc/52/23/45/554522345.db2.gz	YJYOGLFWUVHCQS-UIOOFZCWSA-N	-1	2	525.565	5.079	40	5		KKBBLM