smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)ccc1OC	ZINC000020459833	521747180	/nfs/dbraw/zinc/74/71/80/521747180.db2.gz	HNNXWYGODUTWSP-UHFFFAOYSA-N	-2	3	490.563	2.442	40	0		JEABHL
O=C([O-])[C@@H](CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)NCc1ccco1	ZINC000016778898	556159214	/nfs/dbraw/zinc/15/92/14/556159214.db2.gz	BRBJVMWIGODCHR-OAHLLOKOSA-N	-2	3	450.498	2.109	40	0		JEABHL
CNC(=O)c1cc(S(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3cccnc3)cc2)ccc1OC	ZINC000044903871	521789645	/nfs/dbraw/zinc/78/96/45/521789645.db2.gz	ISFJRYXVWBXSKA-UHFFFAOYSA-N	-2	3	476.536	2.051	40	0		JEABHL
O=C([O-])[C@H](CC(=O)Nc1ccc(S(=O)(=O)[N-]c2nccs2)cc1)NCc1ccco1	ZINC000016778900	556159138	/nfs/dbraw/zinc/15/91/38/556159138.db2.gz	BRBJVMWIGODCHR-HNNXBMFYSA-N	-2	3	450.498	2.109	40	0		JEABHL
COc1ccc([C@H]2CC(c3ccccc3)=NN2c2nc([O-])c(CC(=O)NCC(=O)[O-])s2)cc1	ZINC000028066591	556315679	/nfs/dbraw/zinc/31/56/79/556315679.db2.gz	AQAINULSHRTKNY-RTBURBONSA-N	-2	3	466.519	2.435	40	0		JEABHL
CCS(=O)(=O)[N-]c1ccc(C(=O)Nc2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1	ZINC000022525832	521684452	/nfs/dbraw/zinc/68/44/52/521684452.db2.gz	OUCPRHRETGXITK-UHFFFAOYSA-N	-2	3	461.525	2.291	40	0		JEABHL
CC(C)[C@H](NC(=O)c1ccc([O-])cc1)C(=O)N1CCC[C@@H]1C(=O)Nc1c(O)cccc1C(=O)[O-]	ZINC000031159778	556393118	/nfs/dbraw/zinc/39/31/18/556393118.db2.gz	IVYXJYNRIKSGRV-MJGOQNOKSA-N	-2	3	469.494	2.180	40	0	biogenic,in-vitro	JEABHL
CC(C)[C@H](NC(=O)c1ccc([O-])cc1)C(=O)N1CCC[C@H]1C(=O)Nc1c(O)cccc1C(=O)[O-]	ZINC000031159786	519820053	/nfs/dbraw/zinc/82/00/53/519820053.db2.gz	IVYXJYNRIKSGRV-HKUYNNGSSA-N	-2	3	469.494	2.180	40	0	biogenic,in-vitro	JEABHL
COc1ccc([C@H]2CC(c3ccccc3)=NN2c2nc([O-])c(CC(=O)NCC(=O)[O-])s2)cc1	ZINC000028066601	556315701	/nfs/dbraw/zinc/31/57/01/556315701.db2.gz	AQAINULSHRTKNY-MOPGFXCFSA-N	-2	3	466.519	2.435	40	0		JEABHL
Cc1ccc(S(=O)(=O)[N-]c2cc(S(=O)(=O)[O-])cc3cc(S(=O)(=O)[O-])cc([O-])c32)cc1	ZINC000002243080	554110312	/nfs/dbraw/zinc/11/03/12/554110312.db2.gz	QVLDIIYDXICVCJ-UHFFFAOYSA-N	-4	3	473.506	2.148	40	0		JEABHL
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3ncccn3)cc2)cc1	ZINC000020107180	555640619	/nfs/dbraw/zinc/64/06/19/555640619.db2.gz	ITARKBKKOCEAQR-UHFFFAOYSA-N	-2	3	462.509	2.006	40	0		JEABHL
COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2nc([O-])c(CC(=O)NCC(=O)[O-])s2)cc1	ZINC000028066586	556315688	/nfs/dbraw/zinc/31/56/88/556315688.db2.gz	AQAINULSHRTKNY-RBUKOAKNSA-N	-2	3	466.519	2.435	40	0		JEABHL
Cc1ccnc([N-]S(=O)(=O)c2ccc(NC(=O)c3ccc([N-]S(C)(=O)=O)cc3)cc2)n1	ZINC000096589048	569741916	/nfs/dbraw/zinc/74/19/16/569741916.db2.gz	XKVJYEVDFNGEHB-UHFFFAOYSA-N	-2	3	461.525	2.210	40	0		JEABHL
COC(=O)c1ccc(CS(=O)(=O)[N-]c2ccc(S(=O)(=O)[N-]c3nccc(C)n3)cc2)cc1	ZINC000019934353	555551643	/nfs/dbraw/zinc/55/16/43/555551643.db2.gz	UBEROLPMDPUXSR-UHFFFAOYSA-N	-2	3	476.536	2.314	40	0		JEABHL
COc1ccc([C@@H]2CC(c3ccccc3)=NN2c2nc([O-])c(CC(=O)NCC(=O)[O-])s2)cc1	ZINC000028066596	556315603	/nfs/dbraw/zinc/31/56/03/556315603.db2.gz	AQAINULSHRTKNY-OALUTQOASA-N	-2	3	466.519	2.435	40	0		JEABHL
CC(C)[C@@H](NC(=O)c1ccc([O-])cc1)C(=O)N1CCC[C@H]1C(=O)Nc1c(O)cccc1C(=O)[O-]	ZINC000031159782	556393127	/nfs/dbraw/zinc/39/31/27/556393127.db2.gz	IVYXJYNRIKSGRV-PKOBYXMFSA-N	-2	3	469.494	2.180	40	0	biogenic,in-vitro	JEABHL
CC(C)[C@@H](NC(=O)c1ccc([O-])cc1)C(=O)N1CCC[C@@H]1C(=O)Nc1c(O)cccc1C(=O)[O-]	ZINC000031159773	556393082	/nfs/dbraw/zinc/39/30/82/556393082.db2.gz	IVYXJYNRIKSGRV-IEBWSBKVSA-N	-2	3	469.494	2.180	40	0	biogenic,in-vitro	JEABHL