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-])CC[C@@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc([O-])c(Br)c2)SC1=S	ZINC000036613110	556507255	/nfs/dbraw/zinc/50/72/55/556507255.db2.gz	QRPGDQDDPOCFEL-ISAHRAOESA-N	-3	1	446.300	2.674	40	10		IFCBML
Nc1ccccc1NN=C1C(O)=C2C(=O)C=C(S(=O)(=O)[O-])C=C2C=C1S(=O)(=O)[O-]	ZINC000013703916	556283272	/nfs/dbraw/zinc/28/32/72/556283272.db2.gz	XLDBFKFFJKGSTN-HNENSFHCSA-N	-2	1	439.427	2.742	40	10	in-vitro	IFCBML
Nc1ccccc1NN=C1C(=O)c2c([O-])cc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	ZINC000013703916	556283273	/nfs/dbraw/zinc/28/32/73/556283273.db2.gz	XLDBFKFFJKGSTN-HNENSFHCSA-N	-3	1	439.427	2.742	40	10	in-vitro	IFCBML
Nc1ccc(NN=C2C(O)=C3C(=O)C=C(S(=O)(=O)[O-])C=C3C=C2S(=O)(=O)[O-])cc1	ZINC000004365542	555990544	/nfs/dbraw/zinc/99/05/44/555990544.db2.gz	IWOSIGNANKUKIQ-VHEBQXMUSA-N	-2	1	439.427	2.742	40	10		IFCBML
Nc1ccc(NN=C2C(=O)c3c([O-])cc(S(=O)(=O)[O-])cc3C=C2S(=O)(=O)[O-])cc1	ZINC000004365542	555990546	/nfs/dbraw/zinc/99/05/46/555990546.db2.gz	IWOSIGNANKUKIQ-VHEBQXMUSA-N	-3	1	439.427	2.742	40	10		IFCBML
COc1cc(C=C2C(=O)[N-]C(=S)NC2=O)cc(Cl)c1OCc1ccc(C(=O)[O-])cc1	ZINC000409068317	556942567	/nfs/dbraw/zinc/94/25/67/556942567.db2.gz	RVZZTAPJTFRLJU-UHFFFAOYSA-N	-2	1	446.868	2.540	40	10		IFCBML
Cc1cc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=S)[n-]c3=O)cc2)nc(C)n1	ZINC000104091247	557320478	/nfs/dbraw/zinc/32/04/78/557320478.db2.gz	WZLQPTJKCATQQO-FCQUAONHSA-N	-2	1	432.491	2.676	40	10		IFCBML
Cc1cc(/C=C2/C(=O)[N-]N(c3ccccc3)C2=O)c(C)n1-c1cc(C(=O)[O-])cc(C(=O)[O-])c1	ZINC000033452049	569259383	/nfs/dbraw/zinc/25/93/83/569259383.db2.gz	APNDSCPCOJJJMY-NDENLUEZSA-N	-3	1	445.431	2.952	40	10		IFCBML
O=C([O-])CC[C@H](C(=O)[O-])N1C(=O)/C(=C/c2ccc([O-])c(Br)c2)SC1=S	ZINC000036613111	556507261	/nfs/dbraw/zinc/50/72/61/556507261.db2.gz	QRPGDQDDPOCFEL-NJQKBMNKSA-N	-3	1	446.300	2.674	40	10		IFCBML
Nc1ccc(NN=C2C(O)=C3C(=O)C=C(S(=O)(=O)[O-])C=C3C=C2S(=O)(=O)[O-])cc1	ZINC000104039804	557319546	/nfs/dbraw/zinc/31/95/46/557319546.db2.gz	IWOSIGNANKUKIQ-HNENSFHCSA-N	-2	1	439.427	2.742	40	10		IFCBML
Nc1ccc(NN=C2C(=O)c3c([O-])cc(S(=O)(=O)[O-])cc3C=C2S(=O)(=O)[O-])cc1	ZINC000104039804	557319549	/nfs/dbraw/zinc/31/95/49/557319549.db2.gz	IWOSIGNANKUKIQ-HNENSFHCSA-N	-3	1	439.427	2.742	40	10		IFCBML
Nc1ccc(/N=N/c2c(N)ccc3cc(S(=O)(=O)[O-])cc(O)c32)c(S(=O)(=O)[O-])c1	ZINC000005488280	556056078	/nfs/dbraw/zinc/05/60/78/556056078.db2.gz	VCLBPBRTEMUQBU-FMQUCBEESA-N	-2	1	438.443	2.619	40	10		IFCBML
Cc1cc([N-]S(=O)(=O)c2ccc(N=Nc3c(N)[nH]c(=S)[n-]c3=O)cc2)nc(C)n1	ZINC000017021198	556653302	/nfs/dbraw/zinc/65/33/02/556653302.db2.gz	WZLQPTJKCATQQO-GHVJWSGMSA-N	-2	1	432.491	2.676	40	10		IFCBML
Nc1ccc(/N=N\c2c(N)ccc3cc(S(=O)(=O)[O-])cc([O-])c32)c(S(=O)(=O)[O-])c1	ZINC000104251349	557323314	/nfs/dbraw/zinc/32/33/14/557323314.db2.gz	VCLBPBRTEMUQBU-VXPUYCOJSA-N	-3	1	438.443	2.619	40	10		IFCBML
Nc1ccccc1NN=C1C(O)=C2C(=O)C=C(S(=O)(=O)[O-])C=C2C=C1S(=O)(=O)[O-]	ZINC000003954186	555951442	/nfs/dbraw/zinc/95/14/42/555951442.db2.gz	XLDBFKFFJKGSTN-VHEBQXMUSA-N	-2	1	439.427	2.742	40	10	in-vitro	IFCBML
Nc1ccccc1NN=C1C(=O)c2c([O-])cc(S(=O)(=O)[O-])cc2C=C1S(=O)(=O)[O-]	ZINC000003954186	555951446	/nfs/dbraw/zinc/95/14/46/555951446.db2.gz	XLDBFKFFJKGSTN-VHEBQXMUSA-N	-3	1	439.427	2.742	40	10	in-vitro	IFCBML
O=C1C=CC(=NNc2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc(O)c32)C([O-])=C1	ZINC000254794127	568644872	/nfs/dbraw/zinc/64/48/72/568644872.db2.gz	BTEWRTUJKSQHIE-UHFFFAOYSA-N	-3	1	440.411	2.865	40	10		IFCBML