smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCOc1cc(F)ccc1NCc1cc([N+](=O)[O-])ccc1O	ZINC000089792775	1198046977	/nfs/dbraw/zinc/04/69/77/1198046977.db2.gz	ATYFQVXHXAHWRA-UHFFFAOYSA-N	0	2	306.293	3.450	10	10		DGCELN
CC1=NN(c2ccccc2)C(=O)/C1=C\c1cc([N+](=O)[O-])ccc1O	ZINC000015777308	182016014	/nfs/dbraw/zinc/01/60/14/182016014.db2.gz	WTJVGFIPUJBCKI-GDNBJRDFSA-N	0	2	323.308	3.107	10	10		DGCELN
Cc1cccc(N2C(=O)NC(=O)C(=Cc3ccc(O)cc3)C2=O)c1	ZINC000033246730	518190473	/nfs/dbraw/zinc/19/04/73/518190473.db2.gz	FIHYEPLLKDUHDI-GDNBJRDFSA-N	0	2	322.320	3.207	10	10		DGCELN
Cc1cc(O)ccc1NS(=O)(=O)c1c(F)cccc1Cl	ZINC000126139781	623696319	/nfs/dbraw/zinc/69/63/19/623696319.db2.gz	DUSWVXDBBUDNOQ-UHFFFAOYSA-N	0	2	315.753	3.294	10	10		DGCELN
CCOc1ccc2ncc3c(O)c(C(=O)OC)sc3c2c1	ZINC000072237228	191080656	/nfs/dbraw/zinc/08/06/56/191080656.db2.gz	CPNOBBHLUJZTHP-UHFFFAOYSA-N	0	2	303.339	3.340	10	10		DGCELN
Cc1ccc(C=C2C(=O)NC(=O)N(c3ccc(O)cc3)C2=O)cc1	ZINC000096703633	657553025	/nfs/dbraw/zinc/55/30/25/657553025.db2.gz	CUAWQLQVFPGAHC-GDNBJRDFSA-N	0	2	322.320	3.207	10	10		DGCELN
CCCOc1ccc(C[N@@H+]2CCC[C@@H](c3ccn[nH]3)C2)c(O)c1	ZINC000121256210	431762303	/nfs/dbraw/zinc/76/23/03/431762303.db2.gz	WBEWWEBLCBSPSW-CQSZACIVSA-N	0	2	315.417	3.284	10	10		DGCELN
CCCOc1ccc(C[N@H+]2CCC[C@@H](c3ccn[nH]3)C2)c(O)c1	ZINC000121256210	431762311	/nfs/dbraw/zinc/76/23/11/431762311.db2.gz	WBEWWEBLCBSPSW-CQSZACIVSA-N	0	2	315.417	3.284	10	10		DGCELN
CCc1ccc(S(=O)(=O)Nc2ccc(O)c(Cl)c2)s1	ZINC000085204647	655636487	/nfs/dbraw/zinc/63/64/87/655636487.db2.gz	HHJPLQDLSKJHSU-UHFFFAOYSA-N	0	2	317.819	3.470	10	10		DGCELN
Oc1c(Cl)cc(Cl)cc1CN1CCO[C@@H](CCF)C1	ZINC000700594846	660630098	/nfs/dbraw/zinc/63/00/98/660630098.db2.gz	PNZCVAOVAABGTE-NSHDSACASA-N	0	2	308.180	3.259	10	10		DGCELN
O=S(=O)(Nc1nc(-c2ccccn2)cs1)c1cccs1	ZINC000057690190	659024748	/nfs/dbraw/zinc/02/47/48/659024748.db2.gz	WLKDXVFLETZFFA-UHFFFAOYSA-N	0	2	323.424	3.067	10	10		DGCELN
Cc1cc(NS(=O)(=O)c2c(F)cccc2Cl)ccc1O	ZINC000126300781	623769602	/nfs/dbraw/zinc/76/96/02/623769602.db2.gz	JCEXSBXBPQIAPI-UHFFFAOYSA-N	0	2	315.753	3.294	10	10		DGCELN
CCCN(Cc1ccccc1O)C(=O)c1c(O)cc(F)cc1F	ZINC000170732460	659233248	/nfs/dbraw/zinc/23/32/48/659233248.db2.gz	YXNYFLHKLWYHRX-UHFFFAOYSA-N	0	2	321.323	3.428	10	10		DGCELN
O=C1C=C([N+](=O)[O-])C=CC1=NNc1cc([N+](=O)[O-])ccc1O	ZINC000504044766	340140140	/nfs/dbraw/zinc/14/01/40/340140140.db2.gz	RCSNUHYXQJOEJS-BUHFOSPRSA-N	0	2	304.218	3.330	10	10		DGCELN
Cc1ccc(-n2cccn2)cc1NCc1cc([N+](=O)[O-])ccc1O	ZINC000188937149	661954613	/nfs/dbraw/zinc/95/46/13/661954613.db2.gz	PTKRLQUJLAKOAK-UHFFFAOYSA-N	0	2	324.340	3.407	10	10		DGCELN
CCCOc1ccc(C[N@@H+]2CCC[C@H](c3ccn[nH]3)C2)c(O)c1	ZINC000121256027	431760961	/nfs/dbraw/zinc/76/09/61/431760961.db2.gz	WBEWWEBLCBSPSW-AWEZNQCLSA-N	0	2	315.417	3.284	10	10		DGCELN
CCCOc1ccc(C[N@H+]2CCC[C@H](c3ccn[nH]3)C2)c(O)c1	ZINC000121256027	431760971	/nfs/dbraw/zinc/76/09/71/431760971.db2.gz	WBEWWEBLCBSPSW-AWEZNQCLSA-N	0	2	315.417	3.284	10	10		DGCELN
CCOc1ccc2c3sc(C(=O)OC)c(O)c3cnc2c1	ZINC000072237174	191080438	/nfs/dbraw/zinc/08/04/38/191080438.db2.gz	OCXXUWKZBBPICD-UHFFFAOYSA-N	0	2	303.339	3.340	10	10		DGCELN
CCOc1cccc2c3sc(C(=O)OC)c(O)c3cnc12	ZINC000072237118	191080167	/nfs/dbraw/zinc/08/01/67/191080167.db2.gz	UQEUORKKCZZTGE-UHFFFAOYSA-N	0	2	303.339	3.340	10	10		DGCELN
O=C([O-])C[N@H+](Cc1ccccc1)Cc1c(O)cccc1Cl	ZINC000692416272	976458228	/nfs/dbraw/zinc/45/82/28/976458228.db2.gz	UQYAOOZMJFRRGE-UHFFFAOYSA-N	0	2	305.761	3.132	10	10		DGCELN
O=C([O-])C[N@@H+](Cc1ccccc1)Cc1c(O)cccc1Cl	ZINC000692416272	976458238	/nfs/dbraw/zinc/45/82/38/976458238.db2.gz	UQYAOOZMJFRRGE-UHFFFAOYSA-N	0	2	305.761	3.132	10	10		DGCELN
Oc1c(Cl)cc(Cl)cc1CN1CCO[C@H](CCF)C1	ZINC000700594845	660630123	/nfs/dbraw/zinc/63/01/23/660630123.db2.gz	PNZCVAOVAABGTE-LLVKDONJSA-N	0	2	308.180	3.259	10	10		DGCELN