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)COc1c(Cl)cc(/C=C2/C(=O)[N-]C(=O)N(c3ccc(Cl)cc3)C2=O)cc1OC	ZINC000059396376	195398608	/nfs/dbraw/zinc/39/86/08/195398608.db2.gz	KZOJEEDNQZAXNW-AUWJEWJLSA-N	-1	0	479.272	3.220	10	10		JGCERM
O=C([O-])c1ccc(S(=O)(=O)Nc2ccc(NS(=O)(=O)c3ccc(F)cc3)cc2)cc1	ZINC000013066955	562961255	/nfs/dbraw/zinc/96/12/55/562961255.db2.gz	UWGZFWRMRLJZOF-UHFFFAOYSA-N	-1	0	450.469	3.126	10	10		JGCERM
COc1ccc(/C=C2/SC(=S)N(CCC(=O)Nc3ccc(C(=O)[O-])c(O)c3)C2=O)cc1OC	ZINC000028115783	563056576	/nfs/dbraw/zinc/05/65/76/563056576.db2.gz	WDJZIUOLNKYCCU-VCHYOVAHSA-N	-1	0	488.543	3.338	10	10		JGCERM
O=C(Nc1ccccc1NC=C1C(=O)[N-]C(=O)N(c2ccc(Cl)cc2)C1=O)C(F)(F)F	ZINC000016450223	527424158	/nfs/dbraw/zinc/42/41/58/527424158.db2.gz	HVZVFLIUQOEIIK-FMIVXFBMSA-N	-1	0	452.776	3.420	10	10		JGCERM
O=C([O-])CN1C(=O)/C(=C\c2c(=O)n3ccccc3nc2Sc2ccccc2)SC1=S	ZINC000033450070	527607949	/nfs/dbraw/zinc/60/79/49/527607949.db2.gz	VYPAZZFJNQGXHE-GXDHUFHOSA-N	-1	0	455.542	3.132	10	10		JGCERM
Nc1ccc(NC(=O)c2cc(I)cc(I)c2[O-])cc1	ZINC000040411904	563140891	/nfs/dbraw/zinc/14/08/91/563140891.db2.gz	NSQZXFXJSYSVBG-UHFFFAOYSA-N	-1	0	480.043	3.436	10	10		JGCERM
CCOC(=O)c1ccc(N2[N-]C(=O)/C(=C\c3cc(Cl)cc(Br)c3O)C2=O)cc1	ZINC000001191973	194065949	/nfs/dbraw/zinc/06/59/49/194065949.db2.gz	XAVLFTXWTXEZPS-RIYZIHGNSA-N	-1	0	465.687	3.446	10	10		JGCERM
CCC(=O)Nc1ccc(Nc2cc(S(=O)(=O)[O-])c(N)c3c2C(=O)c2ccccc2C3=O)cc1	ZINC000033609801	521215410	/nfs/dbraw/zinc/21/54/10/521215410.db2.gz	SZIAGPLOSYFONP-UHFFFAOYSA-N	-1	0	465.487	3.383	10	10		JGCERM
Cc1cccn2c(=O)c(/C=C3/SC(=S)N(CCCC(=O)[O-])C3=O)c(NCC(C)C)nc12	ZINC000033351672	525454023	/nfs/dbraw/zinc/45/40/23/525454023.db2.gz	MKSSGKDJULXSCW-XNTDXEJSSA-N	-1	0	460.581	3.137	10	10		JGCERM
CCc1ccc(N2C(=O)/C(=C\c3ccc(I)o3)C(=O)[N-]C2=S)cc1	ZINC000006574128	554552080	/nfs/dbraw/zinc/55/20/80/554552080.db2.gz	ZLFLJGYUWNOTBV-LCYFTJDESA-N	-1	0	452.273	3.278	10	10		JGCERM