smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC[C@](Cc1cc(O)c(O)c(CCO)c1)(OC(=O)/C=C/c1ccc(O)c(O)c1)C(=O)[O-]	ZINC000085510832	291332438	/nfs/dbraw/zinc/33/24/38/291332438.db2.gz	NHAGXLVAOJEZEV-UKKYDJSUSA-N	-1	0	432.425	2.076	1	10	biogenic,in-vitro	IECFRM
CN1CCN(C(=O)c2ccc(-c3noc(-c4cc(O)c([O-])c([N+](=O)[O-])c4)n3)cc2)CC1	ZINC000049070778	563137800	/nfs/dbraw/zinc/13/78/00/563137800.db2.gz	DJBXWHUHOSUUBB-UHFFFAOYSA-N	-1	0	425.401	2.111	1	10		IECFRM
CN(C)S(=O)(=O)c1c2c(c(O)c(O)c1[O-])C(=O)N(Cc1ccc(F)c(Cl)c1)C2	ZINC000095562273	563182578	/nfs/dbraw/zinc/18/25/78/563182578.db2.gz	ZDODFLVJNKPLLD-UHFFFAOYSA-N	-1	0	430.841	2.002	1	10		IECFRM
O=C([O-])C1=C(Sc2nccs2)CS[C@@H]2[C@H](NC(=O)Cc3ccccc3)C(=O)N12	ZINC000026579628	563034195	/nfs/dbraw/zinc/03/41/95/563034195.db2.gz	GNTXCESTCMXBSX-CZUORRHYSA-N	-1	0	433.536	2.174	1	10		IECFRM
CCCn1c2[nH]c(-c3ccc(OCC(=O)[O-])cc3)nc2c(=O)n(Cc2ccc(N)cc2)c1=O	ZINC000027769214	563047217	/nfs/dbraw/zinc/04/72/17/563047217.db2.gz	WSTWMFPZDRAATE-UHFFFAOYSA-N	-1	0	449.467	2.057	1	10		IECFRM
CC(=O)N1CCC[C@H]1C(=O)Oc1c(=O)c2c(O)cc([O-])cc2oc1-c1ccc(O)c(O)c1	ZINC000043018194	563116988	/nfs/dbraw/zinc/11/69/88/563116988.db2.gz	ZXTZQBYIRDTCMF-ZDUSSCGKSA-N	-1	0	441.392	2.199	1	10		IECFRM
O=[N+]([O-])c1cc(CN2CCN(S(=O)(=O)c3ccccc3)CC2)c([O-])c2ncccc12	ZINC000053226661	563141251	/nfs/dbraw/zinc/14/12/51/563141251.db2.gz	VWHLWKGSARCCMR-UHFFFAOYSA-N	-1	0	428.470	2.355	1	10		IECFRM
COc1ccc2c(c1)c(/C=C1\C(=O)Nc3ccc(S(=O)(=O)NCC(=O)[O-])cc31)cn2C	ZINC000013538947	562992639	/nfs/dbraw/zinc/99/26/39/562992639.db2.gz	YZOYWCSAGNFODI-IDUWFGFVSA-N	-1	0	441.465	2.043	1	10		IECFRM
O=C([O-])C1=C(Sc2nccs2)CS[C@@H]2[C@@H](NC(=O)Cc3ccccc3)C(=O)N12	ZINC000026579627	563034217	/nfs/dbraw/zinc/03/42/17/563034217.db2.gz	GNTXCESTCMXBSX-XJKSGUPXSA-N	-1	0	433.536	2.174	1	10		IECFRM
CCCn1c(=O)c2nc(-c3ccc(OCC(=O)[O-])cc3)[nH]c2n(Cc2ccc(N)cc2)c1=O	ZINC000027864076	563047573	/nfs/dbraw/zinc/04/75/73/563047573.db2.gz	JQFZHFFIHFBVEI-UHFFFAOYSA-N	-1	0	449.467	2.057	1	10		IECFRM