smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@@H](O)CN1CCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@H]1C	ZINC000120600448	442102088	/nfs/dbraw/zinc/10/20/88/442102088.db2.gz	OETNQIVJTMWVJP-GHMZBOCLSA-N	-1	1	343.811	1.841	10	10		EDCEMM
CCN1C(=O)C(=Cc2cc(OC)c(O)c(OC)c2)C(=O)[N-]C1=S	ZINC000033899322	202270116	/nfs/dbraw/zinc/27/01/16/202270116.db2.gz	CSHXQDCCBDVHMH-UITAMQMPSA-N	-1	1	336.369	1.896	10	10		EDCEMM
Nc1ccc(O)c2c1C(=O)c1c([O-])c(Br)cc(N)c1C2=O	ZINC000005161750	283665619	/nfs/dbraw/zinc/66/56/19/283665619.db2.gz	AIARLPIXVMHZLJ-UHFFFAOYSA-N	-1	1	349.140	1.800	10	10		EDCEMM
COc1cc(OC)c2ccccc2c1C=C1C(=O)[N-]C(=S)NC1=O	ZINC000222379084	443077616	/nfs/dbraw/zinc/07/76/16/443077616.db2.gz	JHOPCCOYRKEHQU-UHFFFAOYSA-N	-1	1	342.376	1.771	10	10		EDCEMM
CCOc1ccc(C=C2C(=O)N(c3nn[n-]n3)N=C2C)cc1OC	ZINC000005959601	440974569	/nfs/dbraw/zinc/97/45/69/440974569.db2.gz	PDBKWJJTDAHEQZ-YRNVUSSQSA-N	-1	1	328.332	1.413	10	10		EDCEMM
C[C@H](O)CN1CCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@H]1C	ZINC000245753439	443247778	/nfs/dbraw/zinc/24/77/78/443247778.db2.gz	OETNQIVJTMWVJP-MNOVXSKESA-N	-1	1	343.811	1.841	10	10		EDCEMM
O=c1[n-]cnc(Sc2nccs2)c1I	ZINC000159125211	441788883	/nfs/dbraw/zinc/78/88/83/441788883.db2.gz	SJYNEJMFKPVXDM-UHFFFAOYSA-N	-1	1	337.167	1.982	10	10		EDCEMM
COC1=C([O-])C2=C(O)C(=O)C(c3ccc(O)c(O)c3)OC2=CC1=O	ZINC000006483403	201361251	/nfs/dbraw/zinc/36/12/51/201361251.db2.gz	JMIFIYIEXODVTO-UHFFFAOYSA-N	-1	1	332.264	1.997	10	10	endogenous,in-man	EDCEMM
COc1cc([C@H]2Oc3cc([O-])cc(O)c3C(=O)[C@@H]2O)cc(O)c1O	ZINC000005998952	201362407	/nfs/dbraw/zinc/36/24/07/201362407.db2.gz	MIEZPHMCERQLMT-JKSUJKDBSA-N	-1	1	334.280	1.195	10	10	endogenous,in-man	EDCEMM
Cc1c(C=C2SC(=S)[N-]C2=O)c(=O)n(-c2ccccc2)n1C	ZINC000006483273	440994779	/nfs/dbraw/zinc/99/47/79/440994779.db2.gz	IJVPHSPNEPWLQS-XYOKQWHBSA-N	-1	1	331.422	1.973	10	10		EDCEMM
CC(=O)O[C@H]1C(=O)c2c(O)cc([O-])cc2O[C@@H]1c1ccc(O)c(O)c1	ZINC000004098455	290959143	/nfs/dbraw/zinc/95/91/43/290959143.db2.gz	NPWRSXJQDKRXOR-SJORKVTESA-N	-1	1	346.291	1.757	10	10	biogenic,in-vitro	EDCEMM
CCN1C(=O)/C(=C\c2ccc(N3CCCC3)cc2)C(=O)[N-]C1=S	ZINC000004458252	279247453	/nfs/dbraw/zinc/24/74/53/279247453.db2.gz	DWSLSKFMQSTDCG-KAMYIIQDSA-N	-1	1	329.425	1.933	10	10		EDCEMM
CC[C@H](O)CN1CCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])CC1	ZINC000123513676	529701610	/nfs/dbraw/zinc/70/16/10/529701610.db2.gz	PDUCJBFXDQJYMY-ZDUSSCGKSA-N	-1	1	343.811	1.842	10	10		EDCEMM
C[C@@H](O)CN1CCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@@H]1C	ZINC000120600587	442101985	/nfs/dbraw/zinc/10/19/85/442101985.db2.gz	OETNQIVJTMWVJP-WDEREUQCSA-N	-1	1	343.811	1.841	10	10		EDCEMM
C[C@H](O)CN1CCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C[C@@H]1C	ZINC000245753445	443247726	/nfs/dbraw/zinc/24/77/26/443247726.db2.gz	OETNQIVJTMWVJP-QWRGUYRKSA-N	-1	1	343.811	1.841	10	10		EDCEMM