smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccccc1S(=O)(=O)Nc1ccc(Nc2ccccc2)cc1	ZINC000000677809	568068438	/nfs/dbraw/zinc/06/84/38/568068438.db2.gz	SLPIRBDAKZGVMI-UHFFFAOYSA-N	0	2	369.402	4.139	50	5		FIBALN
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1cc(Cl)c(O)c(Cl)c1	ZINC000004823281	206239141	/nfs/dbraw/zinc/23/91/41/206239141.db2.gz	BTXGXNSBEUYGGC-ZZXKWVIFSA-N	0	2	353.161	4.259	50	5		FIBALN
O=[N+]([O-])c1cccc(NC(=S)Nc2cc(Cl)c(O)c(Cl)c2)c1	ZINC000017073885	571274823	/nfs/dbraw/zinc/27/48/23/571274823.db2.gz	QKQDYYGSNQVPFO-UHFFFAOYSA-N	0	2	358.206	4.416	50	5		FIBALN
Cc1ccc(NS(=O)(=O)c2cc(Cl)ccc2Cl)c([N+](=O)[O-])c1	ZINC000004599871	207032281	/nfs/dbraw/zinc/03/22/81/207032281.db2.gz	TYBUWQJGAXDGHY-UHFFFAOYSA-N	0	2	361.206	4.011	50	5		FIBALN
O=c1c2ccc(O)cc2oc(C(F)(F)F)c1Oc1ccc([N+](=O)[O-])cc1	ZINC000002576214	571339066	/nfs/dbraw/zinc/33/90/66/571339066.db2.gz	XGDYVPBQAKQWEI-UHFFFAOYSA-N	0	2	367.235	4.218	50	5		FIBALN
O=C1C(=C(O)c2ccccc2)CCC[C@@H]1Sc1ccccc1[N+](=O)[O-]	ZINC000003227034	571345714	/nfs/dbraw/zinc/34/57/14/571345714.db2.gz	GTDHNSRJYJDPCM-PBHICJAKSA-N	0	2	355.415	4.308	50	5		FIBALN
Cc1cc([N+](=O)[O-])ccc1NS(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000004662683	207035233	/nfs/dbraw/zinc/03/52/33/207035233.db2.gz	AXNUEXXEQGQWPA-UHFFFAOYSA-N	0	2	361.206	4.011	50	5	in-vitro	FIBALN
CCc1ccc(S(=O)(=O)Nc2c3ccccc3ccc2[N+](=O)[O-])cc1	ZINC000005090916	570583785	/nfs/dbraw/zinc/58/37/85/570583785.db2.gz	JRUMTWVYHVYFFA-UHFFFAOYSA-N	0	2	356.403	4.111	50	5		FIBALN
O=C1C(=C(O)c2ccccc2)CCC[C@H]1Sc1ccccc1[N+](=O)[O-]	ZINC000003227032	571345706	/nfs/dbraw/zinc/34/57/06/571345706.db2.gz	GTDHNSRJYJDPCM-RHSMWYFYSA-N	0	2	355.415	4.308	50	5		FIBALN
O=C(c1ccc([N+](=O)[O-])c(O)c1)N(Cc1cccs1)Cc1cccs1	ZINC000012852678	571128982	/nfs/dbraw/zinc/12/89/82/571128982.db2.gz	KBDJYLLFNQLHQD-UHFFFAOYSA-N	0	2	374.443	4.266	50	5		FIBALN
O=[N+]([O-])c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccccc2)cc1	ZINC000001116180	219372467	/nfs/dbraw/zinc/37/24/67/219372467.db2.gz	VHWXHOVLDPUYSP-UHFFFAOYSA-N	0	2	370.386	4.188	50	5		FIBALN
O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccccc2C(F)(F)F)c([N+](=O)[O-])c1	ZINC000104229275	210108071	/nfs/dbraw/zinc/10/80/71/210108071.db2.gz	KOPZKIAQJZCVME-UHFFFAOYSA-N	0	2	372.215	4.174	50	5		FIBALN
Cc1ccc([N+](=O)[O-])cc1NS(=O)(=O)c1cc(Cl)ccc1Cl	ZINC000000786485	210271563	/nfs/dbraw/zinc/27/15/63/210271563.db2.gz	OFVGKXFXLBWMEA-UHFFFAOYSA-N	0	2	361.206	4.011	50	5		FIBALN
O=C(Nc1c(F)c(F)c(F)c(F)c1F)c1ccc(Cl)cc1[N+](=O)[O-]	ZINC000002749743	571340746	/nfs/dbraw/zinc/34/07/46/571340746.db2.gz	JMYRVJKHGXRTEN-UHFFFAOYSA-N	0	2	366.629	4.196	50	5		FIBALN
O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cccc(Cl)c2Cl)c([N+](=O)[O-])c1	ZINC000104225863	222352331	/nfs/dbraw/zinc/35/23/31/222352331.db2.gz	NOKWYTXDQDBJGT-UHFFFAOYSA-N	0	2	373.108	4.462	50	5		FIBALN
Cc1cc(NS(=O)(=O)c2ccc3ccccc3c2)c([N+](=O)[O-])cc1C	ZINC000005602294	570680225	/nfs/dbraw/zinc/68/02/25/570680225.db2.gz	HSXQXDYHLHOIAD-UHFFFAOYSA-N	0	2	356.403	4.166	50	5		FIBALN
O=[N+]([O-])c1ccc(Cl)c(S(=O)(=O)Nc2cccc3ccccc32)c1	ZINC000003833669	571352684	/nfs/dbraw/zinc/35/26/84/571352684.db2.gz	NHWMBLDYQLPZHH-UHFFFAOYSA-N	0	2	362.794	4.202	50	5		FIBALN
COc1cc([N+](=O)[O-])ccc1NC(=O)c1cc(Cl)c2ccccc2c1O	ZINC000004582387	571308036	/nfs/dbraw/zinc/30/80/36/571308036.db2.gz	XHUDUQNFYMNSQQ-UHFFFAOYSA-N	0	2	372.764	4.368	50	5		FIBALN
O=C1C(=C(O)c2ccccc2)CCC[C@@H]1Sc1ccccc1[N+](=O)[O-]	ZINC000003227035	571345737	/nfs/dbraw/zinc/34/57/37/571345737.db2.gz	GTDHNSRJYJDPCM-YOEHRIQHSA-N	0	2	355.415	4.308	50	5		FIBALN
O=[N+]([O-])c1cnc(Nc2ccc(Cl)c(C(F)(F)F)c2)c([N+](=O)[O-])c1	ZINC000003880480	571352842	/nfs/dbraw/zinc/35/28/42/571352842.db2.gz	OUYHIKZDMWDTTL-UHFFFAOYSA-N	0	2	362.651	4.314	50	5		FIBALN
O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2cc(Cl)ccc2Cl)c([N+](=O)[O-])c1	ZINC000104225868	222352408	/nfs/dbraw/zinc/35/24/08/222352408.db2.gz	CWWRMJIAEZLGPB-UHFFFAOYSA-N	0	2	373.108	4.462	50	5		FIBALN
Cc1ccc(Cl)cc1NS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl	ZINC000004134555	571049973	/nfs/dbraw/zinc/04/99/73/571049973.db2.gz	HICHPDHZZUNFIX-UHFFFAOYSA-N	0	2	361.206	4.011	50	5		FIBALN
O=C1C(=C(O)c2ccccc2)CCC[C@H]1Sc1ccccc1[N+](=O)[O-]	ZINC000003227033	571345729	/nfs/dbraw/zinc/34/57/29/571345729.db2.gz	GTDHNSRJYJDPCM-WMLDXEAASA-N	0	2	355.415	4.308	50	5		FIBALN