smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COC(=O)c1c(C)ccc2c([O-])c3c(cc21)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@@H](O)[C@H](N(C)C)[C@H]1O	ZINC000003954155	561690829	/nfs/dbraw/zinc/69/08/29/561690829.db2.gz	OBRZWGUUEBAZNK-KTDBXEOASA-N	-1	1	563.559	2.127	1	10		KECFMM
Nc1ccc(C[C@H](NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)[O-])cc1	ZINC000027214783	561848070	/nfs/dbraw/zinc/84/80/70/561848070.db2.gz	YQYMOWCEWNGNIZ-YRCZKMHPSA-N	-1	1	649.748	2.337	1	10		KECFMM
Nc1ccc(C[C@H](NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)[C@@H](N)Cc2ccc(O)cc2)C(=O)[O-])cc1	ZINC000027215668	561848299	/nfs/dbraw/zinc/84/82/99/561848299.db2.gz	REJKAHIXNQDWPR-YRCZKMHPSA-N	-1	1	649.748	2.337	1	10		KECFMM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cccc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(I)c1[O-]	ZINC000028714288	561954981	/nfs/dbraw/zinc/95/49/81/561954981.db2.gz	IFKFSAHIPPEKLK-QGZVFWFLSA-N	-1	1	599.813	2.473	1	10		KECFMM
Cn1c(=O)cc(N2CCN(CC/C=C3/c4ccccc4CCc4ccc(CC(=O)[O-])cc43)CC2)n(C)c1=O	ZINC000071318340	562718479	/nfs/dbraw/zinc/71/84/79/562718479.db2.gz	WNMOZKUIGRNEMN-JAHAZDFLSA-N	-1	1	514.626	2.454	1	10		KECFMM
COC(=O)CC[C@@H](NC(=O)c1cccc(CN(C(=O)CC(=O)OC)c2ccc(C=C3SC(=S)[N-]C3=O)cc2)c1)C(=O)OC	ZINC000072107852	562721378	/nfs/dbraw/zinc/72/13/78/562721378.db2.gz	DIUOPYPXSLLTBD-NBOCOGBRSA-N	-1	1	627.697	2.496	1	10		KECFMM
O=C(CC[N-]S(=O)(=O)c1c2nonc2ccc1Cl)N1CCN(c2ccc(Br)cn2)CC1	ZINC000073220470	562736260	/nfs/dbraw/zinc/73/62/60/562736260.db2.gz	DOKXMVGZVYKFFT-UHFFFAOYSA-N	-1	1	529.804	2.051	1	10		KECFMM
O=C([O-])C[C@@H](NC(=O)CNC(=O)c1cc(O)cc(NC2=[NH+]CCCN2)c1)c1cc(Cl)cc(I)c1[O-]	ZINC000096318555	562796552	/nfs/dbraw/zinc/79/65/52/562796552.db2.gz	YDQTWKRVLUZLDQ-QGZVFWFLSA-N	-1	1	615.812	2.179	1	10		KECFMM
COC(=O)c1c(C)ccc2c([O-])c3c(cc21)C(=O)c1c2c(cc(O)c1C3=O)[C@@]1(C)O[C@@](C)(O2)[C@H](O)[C@@H](N(C)C)[C@@H]1O	ZINC000199193851	562872913	/nfs/dbraw/zinc/87/29/13/562872913.db2.gz	OBRZWGUUEBAZNK-FIBQZXEASA-N	-1	1	563.559	2.127	1	10		KECFMM