smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(-c2oc3cc(OC)c(O)c([O-])c3c(=O)c2OC)cc1O	ZINC000000898955	560179351	/nfs/dbraw/zinc/17/93/51/560179351.db2.gz	UQBUUCDVKDSHCE-UHFFFAOYSA-N	-1	1	360.318	2.603	10	10	biogenic,in-vitro	FFCEMM
CC(=O)c1cc(Cl)cc(CN2CCC[C@@H]([N@H+](C)CC(=O)[O-])CC2)c1[O-]	ZINC000192015296	509297985	/nfs/dbraw/zinc/29/79/85/509297985.db2.gz	ZIVKJNMHBZEERY-OAHLLOKOSA-N	-1	1	368.861	2.619	10	10		FFCEMM
CC(=O)c1cc(Cl)cc(CN2CCC[C@@H]([N@@H+](C)CC(=O)[O-])CC2)c1[O-]	ZINC000192015296	509297991	/nfs/dbraw/zinc/29/79/91/509297991.db2.gz	ZIVKJNMHBZEERY-OAHLLOKOSA-N	-1	1	368.861	2.619	10	10		FFCEMM
COc1ccc(C=C2C(=O)[N-]C(=S)N(C)C2=O)cc1Br	ZINC000096466293	728481159	/nfs/dbraw/zinc/48/11/59/728481159.db2.gz	IFXZKICTDDWAHX-YVMONPNESA-N	-1	1	355.213	2.555	10	10		FFCEMM
CC(=O)c1cc(Cl)cc(CN2CCOC[C@H]2c2nc(C)no2)c1[O-]	ZINC000161006434	509059170	/nfs/dbraw/zinc/05/91/70/509059170.db2.gz	RXQKZLSTNFWRDL-AWEZNQCLSA-N	-1	1	351.790	2.513	10	10		FFCEMM
COc1ccc(-c2cc3ccc([O-])c(C[N@@H+](C)CC(=O)[O-])c3oc2=O)cc1	ZINC000094993378	209018907	/nfs/dbraw/zinc/01/89/07/209018907.db2.gz	VYJSEWPZIGZBNO-UHFFFAOYSA-N	-1	1	369.373	2.691	10	10		FFCEMM
COc1cc2oc(-c3ccc(OC)c(OC)c3)c(O)c(=O)c2c([O-])c1O	ZINC000014436898	210234511	/nfs/dbraw/zinc/23/45/11/210234511.db2.gz	CZPFBNZMODZHIK-UHFFFAOYSA-N	-1	1	360.318	2.603	10	10	endogenous,in-man	FFCEMM
CCCC(=O)N[C@H]1CCCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1	ZINC000092708299	728470174	/nfs/dbraw/zinc/47/01/74/728470174.db2.gz	ILYMMZQYHYKZMC-ZDUSSCGKSA-N	-1	1	355.822	2.835	10	10		FFCEMM
CO[C@H]1C[C@H](c2nc(C)no2)N(Cc2cc(Cl)cc(C(C)=O)c2[O-])C1	ZINC000189332431	509524256	/nfs/dbraw/zinc/52/42/56/509524256.db2.gz	PSUGAQKAMHEDJM-DZGCQCFKSA-N	-1	1	365.817	2.902	10	10		FFCEMM
O=C([O-])C[C@@H]1CSCC[N@H+]1Cc1cc(Br)cc(F)c1[O-]	ZINC000715771003	977782738	/nfs/dbraw/zinc/78/27/38/977782738.db2.gz	QTSQRZRJEZWEER-SNVBAGLBSA-N	-1	1	364.236	2.686	10	10		FFCEMM
O=C([O-])C[C@H]1CSCC[N@H+]1Cc1cc(Br)cc(F)c1[O-]	ZINC000715771000	977783307	/nfs/dbraw/zinc/78/33/07/977783307.db2.gz	QTSQRZRJEZWEER-JTQLQIEISA-N	-1	1	364.236	2.686	10	10		FFCEMM
O=[N+]([O-])c1cc(Cl)cc(CN2CCC(Nc3cccnn3)CC2)c1[O-]	ZINC000120290479	508965749	/nfs/dbraw/zinc/96/57/49/508965749.db2.gz	YTEBFCQFQMXSQQ-UHFFFAOYSA-N	-1	1	363.805	2.820	10	10		FFCEMM
CC(=O)c1cc(Cl)cc(CN2CCC[C@H]([N@H+](C)CC(=O)[O-])CC2)c1[O-]	ZINC000192015290	509297671	/nfs/dbraw/zinc/29/76/71/509297671.db2.gz	ZIVKJNMHBZEERY-HNNXBMFYSA-N	-1	1	368.861	2.619	10	10		FFCEMM
CC(=O)c1cc(Cl)cc(CN2CCC[C@H]([N@@H+](C)CC(=O)[O-])CC2)c1[O-]	ZINC000192015290	509297678	/nfs/dbraw/zinc/29/76/78/509297678.db2.gz	ZIVKJNMHBZEERY-HNNXBMFYSA-N	-1	1	368.861	2.619	10	10		FFCEMM
CC(=O)c1cc(Cl)cc(CN2CCOC[C@@H]2c2nc(C)no2)c1[O-]	ZINC000161006580	509059521	/nfs/dbraw/zinc/05/95/21/509059521.db2.gz	RXQKZLSTNFWRDL-CQSZACIVSA-N	-1	1	351.790	2.513	10	10		FFCEMM
CCCC(=O)N[C@@H]1CCCN(Cc2cc(Cl)cc([N+](=O)[O-])c2[O-])C1	ZINC000092708298	728470297	/nfs/dbraw/zinc/47/02/97/728470297.db2.gz	ILYMMZQYHYKZMC-CYBMUJFWSA-N	-1	1	355.822	2.835	10	10		FFCEMM
COc1cc(-c2oc3cc(OC)c(O)c([O-])c3c(=O)c2OC)ccc1O	ZINC000000898913	210289289	/nfs/dbraw/zinc/28/92/89/210289289.db2.gz	QQBSPLCHDUCBNM-UHFFFAOYSA-N	-1	1	360.318	2.603	10	10	biogenic,in-vitro	FFCEMM
CC(=O)c1cc(Cl)cc(CN2CCO[C@H](Cn3cc(C)cn3)C2)c1[O-]	ZINC000177139896	509895638	/nfs/dbraw/zinc/89/56/38/509895638.db2.gz	PGSPZBNTOZNTNS-INIZCTEOSA-N	-1	1	363.845	2.654	10	10		FFCEMM
CC[N@H+](CC(=O)[O-])C1CCN(Cc2cc(Cl)cc(C(C)=O)c2[O-])CC1	ZINC000186689834	509854201	/nfs/dbraw/zinc/85/42/01/509854201.db2.gz	UGRMLYWIMLLIHB-UHFFFAOYSA-N	-1	1	368.861	2.619	10	10		FFCEMM
CC[N@@H+](CC(=O)[O-])C1CCN(Cc2cc(Cl)cc(C(C)=O)c2[O-])CC1	ZINC000186689834	509854207	/nfs/dbraw/zinc/85/42/07/509854207.db2.gz	UGRMLYWIMLLIHB-UHFFFAOYSA-N	-1	1	368.861	2.619	10	10		FFCEMM
CCC(=O)Nc1ccc(C(=O)Nc2cc(=O)n(-c3ccccc3)[n-]2)cc1	ZINC000021024301	220349119	/nfs/dbraw/zinc/34/91/19/220349119.db2.gz	XQJURWUJWBTHNL-UHFFFAOYSA-N	-1	1	350.378	2.515	10	10		FFCEMM
CC(=O)c1cc(Cl)cc(CN2CCO[C@@H](Cn3cc(C)cn3)C2)c1[O-]	ZINC000177139913	509895267	/nfs/dbraw/zinc/89/52/67/509895267.db2.gz	PGSPZBNTOZNTNS-MRXNPFEDSA-N	-1	1	363.845	2.654	10	10		FFCEMM