smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[N@H+]1CCN2c3ccc(NC=C4C(=O)NC(=S)N(C5CC5)C4=O)cc3CC3(C(=O)NC(=O)N=C3[O-])[C@@H]2C1	ZINC000016996090	553586155	/nfs/dbraw/zinc/58/61/55/553586155.db2.gz	WOPMQWANXUCKDP-MJSCBBHESA-N	0	2	523.575	-0.583	50	10		KBCALN
C[N@@H+]1CCN2c3ccc(NC=C4C(=O)NC(=S)N(C5CC5)C4=O)cc3CC3(C(=O)NC(=O)N=C3[O-])[C@@H]2C1	ZINC000016996090	553586154	/nfs/dbraw/zinc/58/61/54/553586154.db2.gz	WOPMQWANXUCKDP-MJSCBBHESA-N	0	2	523.575	-0.583	50	10		KBCALN
CCOC(=O)CNC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000070665256	553596084	/nfs/dbraw/zinc/59/60/84/553596084.db2.gz	MVWBYZZUZQBMFZ-FPDJOHNTSA-N	0	2	531.470	-0.263	50	10	biogenic	KBCALN
CCOC(=O)CNC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000070665261	553596077	/nfs/dbraw/zinc/59/60/77/553596077.db2.gz	MVWBYZZUZQBMFZ-LEKAPFLCSA-N	0	2	531.470	-0.263	50	10	biogenic	KBCALN
O=c1c(-c2ccc(O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc2)coc2c(CN3CCOCC3)c([O-])c(C[NH+]3CCOCC3)c(O)c12	ZINC000070672273	553601782	/nfs/dbraw/zinc/60/17/82/553601782.db2.gz	VFUPDGRCPOEQAB-QVBFNDMOSA-N	0	2	630.647	-0.286	50	10	biogenic	KBCALN
O=C1NC(=O)C(=CNc2ccc3c(c2)CC2(C(=O)NC(=O)NC2=O)[C@@H]2CN(c4ccccc4)CCN32)C(=O)N1	ZINC000101351783	554738287	/nfs/dbraw/zinc/73/82/87/554738287.db2.gz	AAWADXLRGBNWJG-IBGZPJMESA-N	0	2	529.513	-0.048	50	10		KBCALN
CCOC(=O)CNC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@H](O)[C@@H]1O	ZINC000105364382	571404372	/nfs/dbraw/zinc/40/43/72/571404372.db2.gz	MVWBYZZUZQBMFZ-FYEJASGKSA-N	0	2	531.470	-0.263	50	10	biogenic	KBCALN
CCOC(=O)CNC(=O)[C@@H]1O[C@@H](Oc2cc3oc(-c4ccccc4)cc(O)c-3c(=O)c2O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000229987743	572177278	/nfs/dbraw/zinc/17/72/78/572177278.db2.gz	MVWBYZZUZQBMFZ-PPWDSJTCSA-N	0	2	531.470	-0.263	50	10		KBCALN
O=c1c(-c2ccc(O[C@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(CN3CCOCC3)c([O-])c(C[NH+]3CCOCC3)c(O)c12	ZINC000253499730	572293767	/nfs/dbraw/zinc/29/37/67/572293767.db2.gz	VFUPDGRCPOEQAB-IOHUCTESSA-N	0	2	630.647	-0.286	50	10		KBCALN
O=c1c(-c2ccc(O[C@@H]3O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]3O)cc2)coc2c(CN3CCOCC3)c([O-])c(C[NH+]3CCOCC3)c(O)c12	ZINC000253499732	572293718	/nfs/dbraw/zinc/29/37/18/572293718.db2.gz	VFUPDGRCPOEQAB-UKEBATRDSA-N	0	2	630.647	-0.286	50	10		KBCALN