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@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000169691716	569871438	/nfs/dbraw/zinc/87/14/38/569871438.db2.gz	PMPVVVIIXMDOEB-ZQAYVECASA-N	-2	3	454.435	1.232	50	10		JDCAHL
O=C([O-])CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@@H]21	ZINC000015275997	555891549	/nfs/dbraw/zinc/89/15/49/555891549.db2.gz	PMPVVVIIXMDOEB-LVBDUCALSA-N	-2	3	454.435	1.232	50	10		JDCAHL
O=C(NCCN1CCOCC1)c1cc([N-]S(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1[O-]	ZINC000025499942	556218006	/nfs/dbraw/zinc/21/80/06/556218006.db2.gz	KRGSGCRCPVLXIV-UHFFFAOYSA-N	-2	3	450.473	1.163	50	10		JDCAHL
O=C([O-])CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2[O-])[C@@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000245238463	570057514	/nfs/dbraw/zinc/05/75/14/570057514.db2.gz	PMPVVVIIXMDOEB-KCESLBEFSA-N	-2	3	454.435	1.232	50	10		JDCAHL
O=C([O-])CC[C@]1(C(=O)[O-])[NH2+][C@H](c2ccc(O)cc2[O-])[C@H]2C(=O)N(Cc3ccccc3)C(=O)[C@H]21	ZINC000245238464	570057496	/nfs/dbraw/zinc/05/74/96/570057496.db2.gz	PMPVVVIIXMDOEB-XWQURZDVSA-N	-2	3	454.435	1.232	50	10		JDCAHL
O=C1[N-]C(=S)NC(=O)C1=CNc1ccc(-c2ccc(NC=C3C(=O)[N-]C(=S)N=C3[O-])cc2)cc1	ZINC000003066992	194223763	/nfs/dbraw/zinc/22/37/63/194223763.db2.gz	DVQJTTWAPZFGJA-UHFFFAOYSA-N	-3	3	492.542	1.007	50	10		JDCAHL
O=c1[n-]c(=S)[nH]c([O-])c1C=Nc1ccc(-c2ccc(NC=C3C(=O)[N-]C(=S)NC3=O)cc2)cc1	ZINC000003066992	194223766	/nfs/dbraw/zinc/22/37/66/194223766.db2.gz	DVQJTTWAPZFGJA-UHFFFAOYSA-N	-3	3	492.542	1.007	50	10		JDCAHL
O=C([O-])CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3cccc([O-])c3)C2=O)c2ccccc21	ZINC000002315024	554145076	/nfs/dbraw/zinc/14/50/76/554145076.db2.gz	MZCJYVXHGJZAFH-NXVVXOECSA-N	-2	3	455.473	1.740	50	10		JDCAHL
O=c1cc(-c2ccccc2)oc2c(CN3CCN([C@@H]4CCS(=O)(=O)C4)CC3)c([O-])c(O)c([O-])c12	ZINC000095474939	569724224	/nfs/dbraw/zinc/72/42/24/569724224.db2.gz	MGOGQCLFKZPAEC-MRXNPFEDSA-N	-2	3	486.546	1.882	50	10	biogenic	JDCAHL
O=C([O-])CN1C(=O)/C(=C2\SC(=S)N(NC(=O)c3ccccc3[O-])C2=O)c2ccccc21	ZINC000002240120	194158582	/nfs/dbraw/zinc/15/85/82/194158582.db2.gz	WECYWDKHZXFMFN-NXVVXOECSA-N	-2	3	455.473	1.740	50	10		JDCAHL
O=c1cc(-c2ccccc2)oc2c(CN3CCN([C@H]4CCS(=O)(=O)C4)CC3)c([O-])c(O)c([O-])c12	ZINC000095474940	569724214	/nfs/dbraw/zinc/72/42/14/569724214.db2.gz	MGOGQCLFKZPAEC-INIZCTEOSA-N	-2	3	486.546	1.882	50	10	biogenic	JDCAHL