smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC1(C)C[C@@H](NC(=O)C2=NS(=O)(=O)c3ccccc3[N-]2)c2cc([N+](=O)[O-])ccc2O1	ZINC000084651996	563174921	/nfs/dbraw/zinc/17/49/21/563174921.db2.gz	RYTBJQRPSOKGQS-CQSZACIVSA-N	-1	3	430.442	2.526	1	5		IFBFHM
O=c1oc2cc(OCCCN3CCN(Cc4ccccc4)CC3)ccc2c([O-])c1[N+](=O)[O-]	ZINC000029236214	563077016	/nfs/dbraw/zinc/07/70/16/563077016.db2.gz	SWSSTSABKSUKHP-UHFFFAOYSA-N	-1	3	439.468	2.994	1	5		IFBFHM
O=C(NC(=Cc1cccc([N+](=O)[O-])c1)c1nc2c([n-]c(=S)[nH]c2=O)[nH]1)c1ccccc1	ZINC000005545741	562944070	/nfs/dbraw/zinc/94/40/70/562944070.db2.gz	GGIBOCMTZLLFAY-UVTDQMKNSA-N	-1	3	434.437	2.771	1	5		IFBFHM
O=C1[N-]C(=O)c2c1c1c3ccccc3n3c1c1c2c2ccccc2n1C[C@@H](O)[C@@H](O)CC3	ZINC000043020857	563117209	/nfs/dbraw/zinc/11/72/09/563117209.db2.gz	UVJFVMZVICCYGP-DLBZAZTESA-N	-1	3	425.444	2.912	1	5		IFBFHM
Cc1ccc2c(c1)S(=O)(=O)N=C(C(=O)N[C@H]1CC(C)(C)Oc3ccc([N+](=O)[O-])cc31)[N-]2	ZINC000084710983	563177403	/nfs/dbraw/zinc/17/74/03/563177403.db2.gz	YXDRBDCDJQJPIS-HNNXBMFYSA-N	-1	3	444.469	2.835	1	5		IFBFHM
NC(=O)c1ccccc1[N-]c1nc(Nc2ccc(N3CCOCC3)cc2)ncc1[N+](=O)[O-]	ZINC000045202619	563125057	/nfs/dbraw/zinc/12/50/57/563125057.db2.gz	JYVMFMWZHGVUKY-UHFFFAOYSA-N	-1	3	435.444	2.808	1	5		IFBFHM
CC(C)Cc1[nH]nc2c1nc(-c1cccc([N+](=O)[O-])c1)n([N-]C(=O)c1ccncc1)c2=O	ZINC000049033319	563135958	/nfs/dbraw/zinc/13/59/58/563135958.db2.gz	SBEPCMMDPKWGTP-UHFFFAOYSA-N	-1	3	433.428	2.672	1	5		IFBFHM
NCC(=O)N1CCn2c3c4[nH]c5ccccc5c4c4c(c3c3cccc(c32)C1)C(=O)[N-]C4=O	ZINC000014945566	563015341	/nfs/dbraw/zinc/01/53/41/563015341.db2.gz	CDRZODHERXGITD-UHFFFAOYSA-N	-1	3	437.459	2.614	1	5		IFBFHM
COc1cc(=O)c2c([O-])c3cc(N)c(N4CCN(c5ccccn5)CC4)cc3n(C)c-2c1	ZINC000028572672	563059681	/nfs/dbraw/zinc/05/96/81/563059681.db2.gz	XPPLVGGOTCAKSI-UHFFFAOYSA-N	-1	3	431.496	2.710	1	5		IFBFHM
COc1cc([O-])c2c(c1)n(C)c1cc(N3CCN(c4ccccn4)CC3)c(N)cc1c2=O	ZINC000028572672	563059682	/nfs/dbraw/zinc/05/96/82/563059682.db2.gz	XPPLVGGOTCAKSI-UHFFFAOYSA-N	-1	3	431.496	2.710	1	5		IFBFHM
CC(=O)Nc1cc(Cc2cc3oc4cc(=O)c(NC(C)=O)cc-4nc3cc2CO)ccc1[O-]	ZINC000095597527	563191867	/nfs/dbraw/zinc/19/18/67/563191867.db2.gz	VCRVBZKVBRQVRP-UHFFFAOYSA-N	-1	3	447.447	2.998	1	5		IFBFHM
COc1cc(Nc2ncc([N+](=O)[O-])c([N-]c3ccccc3C(N)=O)n2)cc(OC)c1OC	ZINC000003986637	562940404	/nfs/dbraw/zinc/94/04/04/562940404.db2.gz	FLEAYYMORDPWAJ-UHFFFAOYSA-N	-1	3	440.416	2.997	1	5		IFBFHM
Cc1ccc2c(c1)S(=O)(=O)N=C(C(=O)N[C@@H]1CC(C)(C)Oc3ccc([N+](=O)[O-])cc31)[N-]2	ZINC000084710981	563177413	/nfs/dbraw/zinc/17/74/13/563177413.db2.gz	YXDRBDCDJQJPIS-OAHLLOKOSA-N	-1	3	444.469	2.835	1	5		IFBFHM
O=C([O-])c1cn(C2CC2)c2nc(N3CCC(N4CCCCC4)CC3)c([N+](=O)[O-])cc2c1=O	ZINC000028868023	563067267	/nfs/dbraw/zinc/06/72/67/563067267.db2.gz	CLWLEYHKWKNXKB-UHFFFAOYSA-N	-1	3	441.488	2.793	1	5		IFBFHM
CN1CCN(c2ccc(Nc3ncc([N+](=O)[O-])c([N-]c4ccccc4C(N)=O)n3)cc2)CC1	ZINC000064531848	563154888	/nfs/dbraw/zinc/15/48/88/563154888.db2.gz	QXIJIASEWBOLFV-UHFFFAOYSA-N	-1	3	448.487	2.723	1	5		IFBFHM
O=C(NC1CC[NH2+]CC1)c1cc(-c2c([O-])cc([O-])cc2Oc2ccc([N+](=O)[O-])cc2)on1	ZINC000096939887	563200063	/nfs/dbraw/zinc/20/00/63/563200063.db2.gz	WPCKTHWXJWRNOP-UHFFFAOYSA-N	-1	3	440.412	2.935	1	5		IFBFHM