smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cc(C(=O)Nc2nc(-c3ccc(C)cc3)n[nH]2)c([N+](=O)[O-])cc1OCc1ccccc1	ZINC001457520076	1066850380	/nfs/dbraw/zinc/85/03/80/1066850380.db2.gz	ODYBVQUXEPEXCZ-UHFFFAOYSA-N	0	2	459.462	4.528	20	5		JJBDLN
CC(C)Sc1ccc([N+](=O)[O-])cc1C(=O)Nc1cc(F)cc(CNC(=O)C(F)(F)F)c1	ZINC001438210667	1065697176	/nfs/dbraw/zinc/69/71/76/1065697176.db2.gz	XHYODRJOJDLXMH-UHFFFAOYSA-N	0	2	459.421	4.665	20	5		JJBDLN
O=C(Cn1c(COc2ccc(Cl)cc2)nc2ccccc21)Nc1cc([N+](=O)[O-])ccc1O	ZINC001447259940	1066785354	/nfs/dbraw/zinc/78/53/54/1066785354.db2.gz	FRKYCSNLBHHLNT-UHFFFAOYSA-N	0	2	452.854	4.521	20	5		JJBDLN
O=C(Nc1cc([N+](=O)[O-])ccc1O)c1cnn(-c2cccc(C(F)(F)F)c2)c1-n1cccc1	ZINC001447271835	1066786790	/nfs/dbraw/zinc/78/67/90/1066786790.db2.gz	XRYZSRMKXDXZDT-UHFFFAOYSA-N	0	2	457.368	4.548	20	5		JJBDLN
COc1ccc([C@H](NC(=O)c2ccc([N+](=O)[O-])cc2O)c2ccccc2)cc1Br	ZINC001443409852	1066307283	/nfs/dbraw/zinc/30/72/83/1066307283.db2.gz	BKRRKIKNVPJRGS-HXUWFJFHSA-N	0	2	457.280	4.591	20	5		JJBDLN
COc1cc(CCNC(=O)c2cc(-c3ccccc3)cc(Cl)c2O)c([N+](=O)[O-])cc1OC	ZINC001457470987	1066838553	/nfs/dbraw/zinc/83/85/53/1066838553.db2.gz	OAXLCHYXSOHCPO-UHFFFAOYSA-N	0	2	456.882	4.611	20	5		JJBDLN
Cc1oc(-c2cccc(C(F)(F)F)c2)nc1C(=O)Nc1nc(-c2cccc([N+](=O)[O-])c2)n[nH]1	ZINC001457613560	1066878602	/nfs/dbraw/zinc/87/86/02/1066878602.db2.gz	PLQUADRUFYFMKT-UHFFFAOYSA-N	0	2	458.356	4.614	20	5		JJBDLN
CCc1ccc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)cc1Cl	ZINC001449152972	1066985462	/nfs/dbraw/zinc/98/54/62/1066985462.db2.gz	QUZJSPDEXBCKLC-UHFFFAOYSA-N	0	2	459.911	4.864	20	5		JJBDLN
O=[N+]([O-])c1cc(S(=O)(=O)N[C@H](CCc2ccccc2)C(F)(F)F)c(Cl)cc1Cl	ZINC001463413507	1068389577	/nfs/dbraw/zinc/38/95/77/1068389577.db2.gz	RBGSZJZHFSCBGS-OAHLLOKOSA-N	0	2	457.257	4.744	20	5		JJBDLN
CC[C@@H](NC(=O)c1cc(Br)cc(Br)c1O)c1cccc([N+](=O)[O-])c1	ZINC001545841631	1067194538	/nfs/dbraw/zinc/19/45/38/1067194538.db2.gz	QFKVDGQVKQGILN-CQSZACIVSA-N	0	2	458.106	4.707	20	5		JJBDLN
CC(C)Sc1ccc(Cl)cc1NC(=O)c1c2c(cc([N+](=O)[O-])c1[N+](=O)[O-])OCCO2	ZINC001456174954	1066528936	/nfs/dbraw/zinc/52/89/36/1066528936.db2.gz	BIDIAXWMBMWKGK-UHFFFAOYSA-N	0	2	453.860	4.680	20	5		JJBDLN
CC(C)(C)OC(=O)NCc1cc(NC(=O)c2ccc([N+](=O)[O-])cc2O)cc(C(F)(F)F)c1	ZINC001448552301	1066938774	/nfs/dbraw/zinc/93/87/74/1066938774.db2.gz	TVWQWDAKUOJPPK-UHFFFAOYSA-N	0	2	455.389	4.596	20	5		JJBDLN
O=[N+]([O-])c1cc(S(=O)(=O)N[C@@H](CCc2ccccc2)C(F)(F)F)c(Cl)cc1Cl	ZINC001463413504	1068389779	/nfs/dbraw/zinc/38/97/79/1068389779.db2.gz	RBGSZJZHFSCBGS-HNNXBMFYSA-N	0	2	457.257	4.744	20	5		JJBDLN
CCc1ccc(C(=O)Nc2cc(S(=O)(=O)Nc3ccccc3)c(F)cc2C)cc1[N+](=O)[O-]	ZINC001448623399	1066944847	/nfs/dbraw/zinc/94/48/47/1066944847.db2.gz	RBUFZCBVGZDCAC-UHFFFAOYSA-N	0	2	457.483	4.658	20	5		JJBDLN
O=C(Nc1ccccc1C(=O)Nc1cc([N+](=O)[O-])ccc1O)c1ccccc1Br	ZINC001447271036	1066786725	/nfs/dbraw/zinc/78/67/25/1066786725.db2.gz	WZLOPPFWCIEJFH-UHFFFAOYSA-N	0	2	456.252	4.568	20	5		JJBDLN
CSc1cc(NC(=O)c2ccccc2NS(=O)(=O)c2cccc([N+](=O)[O-])c2)ccc1C	ZINC001452745591	1067248097	/nfs/dbraw/zinc/24/80/97/1067248097.db2.gz	PIEKMFOSDHRWBN-UHFFFAOYSA-N	0	2	457.533	4.678	20	5		JJBDLN
COc1ccc([C@@H](NC(=O)c2ccc([N+](=O)[O-])cc2O)c2ccccc2)cc1Br	ZINC001443409851	1066307319	/nfs/dbraw/zinc/30/73/19/1066307319.db2.gz	BKRRKIKNVPJRGS-FQEVSTJZSA-N	0	2	457.280	4.591	20	5		JJBDLN
O=[N+]([O-])c1c(Cl)cc(Cl)cc1CNc1cccc(S(=O)(=O)Nc2nccs2)c1	ZINC001462212072	1068029806	/nfs/dbraw/zinc/02/98/06/1068029806.db2.gz	QKFUTWOFOMIDQN-UHFFFAOYSA-N	0	2	459.336	4.771	20	5		JJBDLN