smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])c1ccc(/C=C/c2ccc3c(cccc3[N+](=O)[O-])n2)cc1	ZINC000006875730	181398937	/nfs/dbraw/zinc/39/89/37/181398937.db2.gz	VNFITPXHKLAVRU-RMKNXTFCSA-N	-1	0	320.304	4.012	50	5		DIBARM
O=C([O-])c1ccc(Sc2ccc(Cl)cc2)c([N+](=O)[O-])c1	ZINC000000092120	563527767	/nfs/dbraw/zinc/52/77/67/563527767.db2.gz	YXJBPPSCOPYQHY-UHFFFAOYSA-N	-1	0	309.730	4.098	50	5		DIBARM
O=C([O-])/C=C/c1ccc(Oc2cccc(Cl)c2)c([N+](=O)[O-])c1	ZINC000000168515	563573869	/nfs/dbraw/zinc/57/38/69/563573869.db2.gz	NWHKGGPZULUXDA-FNORWQNLSA-N	-1	0	319.700	4.138	50	5		DIBARM
C/C(=C/c1ccc([O-])c([N+](=O)[O-])c1)c1ccc2ccccc2n1	ZINC000170618826	1038126188	/nfs/dbraw/zinc/12/61/88/1038126188.db2.gz	DOCJNOIDJXUQDE-BENRWUELSA-N	-1	0	306.321	4.409	50	5		DIBARM
COc1cc(/C=C\c2ccc3ccccc3n2)cc([N+](=O)[O-])c1[O-]	ZINC000096766150	185386605	/nfs/dbraw/zinc/38/66/05/185386605.db2.gz	PDHPTOMLFIWZAH-VURMDHGXSA-N	-1	0	322.320	4.028	50	5		DIBARM
O=C([O-])c1ccc(SCc2ccc(Cl)cc2)c([N+](=O)[O-])c1	ZINC000000257297	563582539	/nfs/dbraw/zinc/58/25/39/563582539.db2.gz	YLWSQISTLHMKSL-UHFFFAOYSA-N	-1	0	323.757	4.239	50	5		DIBARM
O=C([O-])c1ccc([N+](=O)[O-])c(Sc2ccc(Cl)cc2)c1	ZINC000095829725	185384049	/nfs/dbraw/zinc/38/40/49/185384049.db2.gz	ZMCLVNODVNQGAA-UHFFFAOYSA-N	-1	0	309.730	4.098	50	5		DIBARM
C/C(=C\c1ccc([O-])c([N+](=O)[O-])c1)c1ccc2ccccc2n1	ZINC000885727983	1044587139	/nfs/dbraw/zinc/58/71/39/1044587139.db2.gz	DOCJNOIDJXUQDE-ZRDIBKRKSA-N	-1	0	306.321	4.409	50	5		DIBARM
O=C([O-])c1cc(/C=C\c2ccc([N+](=O)[O-])cc2)nc2ccccc21	ZINC000033659440	1052843089	/nfs/dbraw/zinc/84/30/89/1052843089.db2.gz	PPJFULHJLQCYPQ-YVMONPNESA-N	-1	0	320.304	4.012	50	5		DIBARM
Cc1ccc2nc(/C=C\c3ccc([O-])c([N+](=O)[O-])c3)ccc2c1	ZINC000096765468	185386638	/nfs/dbraw/zinc/38/66/38/185386638.db2.gz	FJWUWEFQTIKQFR-UTCJRWHESA-N	-1	0	306.321	4.327	50	5		DIBARM
CC(C)c1ccc(Nc2ccc(C(=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000005158520	181211967	/nfs/dbraw/zinc/21/19/67/181211967.db2.gz	LURQPROMVJIBBE-UHFFFAOYSA-N	-1	0	300.314	4.160	50	5		DIBARM
O=C([O-])/C=C/c1ccc(Oc2ccccc2Cl)c([N+](=O)[O-])c1	ZINC000005278111	181225522	/nfs/dbraw/zinc/22/55/22/181225522.db2.gz	FDVCVWKHJRGXPG-SOFGYWHQSA-N	-1	0	319.700	4.138	50	5		DIBARM
O=C([O-])c1cc(/C=C\c2cccc([N+](=O)[O-])c2)nc2ccccc21	ZINC000103288977	563666711	/nfs/dbraw/zinc/66/67/11/563666711.db2.gz	MNGADIMNZOGCNI-HJWRWDBZSA-N	-1	0	320.304	4.012	50	5		DIBARM
Cc1ccc(C(c2ccc(C)o2)c2cccc([N+](=O)[O-])c2[O-])o1	ZINC000035614477	563873011	/nfs/dbraw/zinc/87/30/11/563873011.db2.gz	LVYPAEPKTFJTIC-UHFFFAOYSA-N	-1	0	313.309	4.283	50	5		DIBARM
O=C([O-])c1cc(/C=C/c2cccc([N+](=O)[O-])c2)nc2ccccc21	ZINC000013339851	563909720	/nfs/dbraw/zinc/90/97/20/563909720.db2.gz	MNGADIMNZOGCNI-CMDGGOBGSA-N	-1	0	320.304	4.012	50	5		DIBARM
O=[N+]([O-])c1cc(/C=C\c2nc3cc(Cl)ccc3o2)ccc1[O-]	ZINC000096792096	185388567	/nfs/dbraw/zinc/38/85/67/185388567.db2.gz	PZKIDLOBQQDINU-KXFIGUGUSA-N	-1	0	316.700	4.265	50	5		DIBARM
O=C([O-])c1cc([N+](=O)[O-])ccc1Sc1ccc(Cl)cc1	ZINC000000090487	180689474	/nfs/dbraw/zinc/68/94/74/180689474.db2.gz	BVVJQOLVSLSVQN-UHFFFAOYSA-N	-1	0	309.730	4.098	50	5		DIBARM
Cc1ccc(NC(=O)c2cc3ccccc3cc2[O-])c([N+](=O)[O-])c1	ZINC000003997408	181060790	/nfs/dbraw/zinc/06/07/90/181060790.db2.gz	YICJTPCVCUXGLG-UHFFFAOYSA-N	-1	0	322.320	4.014	50	5		DIBARM
Cc1ccc(Sc2ccc([N+](=O)[O-])cc2/C=C\C(=O)[O-])cc1	ZINC000002534505	563350437	/nfs/dbraw/zinc/35/04/37/563350437.db2.gz	FUZVBDMKIZZNFS-WTKPLQERSA-N	-1	0	315.350	4.152	50	5		DIBARM
Cc1ccc(Sc2ccc(/C=C/C(=O)[O-])cc2[N+](=O)[O-])cc1	ZINC000000160621	563573951	/nfs/dbraw/zinc/57/39/51/563573951.db2.gz	ZEEXVYNJSAWEML-WEVVVXLNSA-N	-1	0	315.350	4.152	50	5		DIBARM
O=C([O-])c1ccc(-c2cc(=O)c3ccc4ccccc4c3o2)cc1	ZINC000071769140	191028707	/nfs/dbraw/zinc/02/87/07/191028707.db2.gz	DSAHIELEOBDLHL-UHFFFAOYSA-N	-1	0	316.312	4.311	50	5		DIBARM
CSc1ccccc1[N-]C(=S)Nc1ccc([N+](=O)[O-])cc1	ZINC000005041727	181195580	/nfs/dbraw/zinc/19/55/80/181195580.db2.gz	WQYXOKABOUBCFS-UHFFFAOYSA-N	-1	0	319.411	4.126	50	5		DIBARM
O=[N+]([O-])c1ccc([O-])c(/C=C/c2ccccc2OC(F)F)c1	ZINC000067321439	184459961	/nfs/dbraw/zinc/45/99/61/184459961.db2.gz	QOYJUNLHTOAAMY-AATRIKPKSA-N	-1	0	307.252	4.072	50	5		DIBARM
O=[N+]([O-])c1ccc([O-])c(CSc2nc3ccccc3s2)c1	ZINC000035406194	563866836	/nfs/dbraw/zinc/86/68/36/563866836.db2.gz	CGEPAPDYIGBMGO-UHFFFAOYSA-N	-1	0	318.379	4.202	50	5		DIBARM
O=C([O-])c1ccc(/C=C\c2ccc3cccc([N+](=O)[O-])c3n2)cc1	ZINC000033498845	1052788581	/nfs/dbraw/zinc/78/85/81/1052788581.db2.gz	XTBCZEICLTUPDM-POHAHGRESA-N	-1	0	320.304	4.012	50	5		DIBARM
O=C([O-])Cc1ccc([N+](=O)[O-])cc1Sc1ccc(Cl)cc1	ZINC000000347449	180763776	/nfs/dbraw/zinc/76/37/76/180763776.db2.gz	DQZZZLZEMDPJMY-UHFFFAOYSA-N	-1	0	323.757	4.027	50	5		DIBARM
O=C([O-])c1ccc(/C=C/c2ccc3cccc([N+](=O)[O-])c3n2)cc1	ZINC000006085257	181311332	/nfs/dbraw/zinc/31/13/32/181311332.db2.gz	XTBCZEICLTUPDM-UXBLZVDNSA-N	-1	0	320.304	4.012	50	5		DIBARM
O=C([O-])c1ccc(Sc2cccc(Cl)c2)c([N+](=O)[O-])c1	ZINC000000257337	563582517	/nfs/dbraw/zinc/58/25/17/563582517.db2.gz	ZGXGPXREDXWQPM-UHFFFAOYSA-N	-1	0	309.730	4.098	50	5		DIBARM
O=C([O-])c1cc([N+](=O)[O-])ccc1OCc1cccc2ccccc21	ZINC000216853969	563941508	/nfs/dbraw/zinc/94/15/08/563941508.db2.gz	WULUFXPKGLIBII-UHFFFAOYSA-N	-1	0	323.304	4.025	50	5		DIBARM
O=C([O-])c1cccc(-c2cc(=O)c3ccc4ccccc4c3o2)c1	ZINC000071769139	191028821	/nfs/dbraw/zinc/02/88/21/191028821.db2.gz	IGDHCURFCOGQEK-UHFFFAOYSA-N	-1	0	316.312	4.311	50	5		DIBARM
Cc1ccc2sc(/C=C\c3ccc([O-])c([N+](=O)[O-])c3)nc2c1	ZINC000096766000	185386656	/nfs/dbraw/zinc/38/66/56/185386656.db2.gz	BZLKGDNFUBXVPM-DAXSKMNVSA-N	-1	0	312.350	4.389	50	5		DIBARM
O=[N+]([O-])c1cc2c(c([N+](=O)[O-])c1)[N-]c1cc(Cl)ccc1O2	ZINC000004073058	181069937	/nfs/dbraw/zinc/06/99/37/181069937.db2.gz	RHCRPQSFUBUINC-UHFFFAOYSA-N	-1	0	307.649	4.006	50	5		DIBARM
Cc1ccc(C(c2ccc(C)o2)c2cc([N+](=O)[O-])ccc2[O-])o1	ZINC000019805292	257268809	/nfs/dbraw/zinc/26/88/09/257268809.db2.gz	MXESLGBKFVOPGQ-UHFFFAOYSA-N	-1	0	313.309	4.283	50	5		DIBARM
O=C([O-])c1ccc(/C=C\c2ccc3c(cccc3[N+](=O)[O-])n2)cc1	ZINC000098053804	563521079	/nfs/dbraw/zinc/52/10/79/563521079.db2.gz	VNFITPXHKLAVRU-TWGQIWQCSA-N	-1	0	320.304	4.012	50	5		DIBARM
O=[N+]([O-])c1cc(/C=C/c2nc3cc(Cl)ccc3o2)ccc1[O-]	ZINC000095351121	563931209	/nfs/dbraw/zinc/93/12/09/563931209.db2.gz	PZKIDLOBQQDINU-QHHAFSJGSA-N	-1	0	316.700	4.265	50	5		DIBARM
O=C([O-])/C=C/c1ccc(Oc2ccc(Cl)cc2)c([N+](=O)[O-])c1	ZINC000000168511	180713371	/nfs/dbraw/zinc/71/33/71/180713371.db2.gz	YRZACPMHPPEDMV-KRXBUXKQSA-N	-1	0	319.700	4.138	50	5		DIBARM
O=C(c1cnc2ccc3ccccc3c2c1)c1cc(F)ccc1[O-]	ZINC000005824982	181287223	/nfs/dbraw/zinc/28/72/23/181287223.db2.gz	CFDILRYAZRGZSN-UHFFFAOYSA-N	-1	0	317.319	4.464	50	5		DIBARM
Cc1ccc(Sc2ccc([N+](=O)[O-])cc2/C=C/C(=O)[O-])cc1	ZINC000008552816	181562931	/nfs/dbraw/zinc/56/29/31/181562931.db2.gz	FUZVBDMKIZZNFS-RUDMXATFSA-N	-1	0	315.350	4.152	50	5		DIBARM
O=C([O-])/C(=C/c1ccccc1[N+](=O)[O-])c1cccc2ccccc21	ZINC000043761399	183384857	/nfs/dbraw/zinc/38/48/57/183384857.db2.gz	UPOKWENWGWCJMB-SFQUDFHCSA-N	-1	0	319.316	4.373	50	5		DIBARM
O=C([O-])c1c2ccccc2c(Br)c2ccccc21	ZINC000000402030	336220185	/nfs/dbraw/zinc/22/01/85/336220185.db2.gz	WBDRSGFQJKKJCW-UHFFFAOYSA-N	-1	0	301.139	4.454	50	5		DIBARM
Cc1ccc2nc(/C=C/c3ccc([O-])c([N+](=O)[O-])c3)ccc2c1	ZINC000036811057	563904669	/nfs/dbraw/zinc/90/46/69/563904669.db2.gz	FJWUWEFQTIKQFR-ZZXKWVIFSA-N	-1	0	306.321	4.327	50	5		DIBARM
COc1cc(/C=C/c2ccc3ccccc3n2)cc([N+](=O)[O-])c1[O-]	ZINC000034872061	1043741398	/nfs/dbraw/zinc/74/13/98/1043741398.db2.gz	PDHPTOMLFIWZAH-SOFGYWHQSA-N	-1	0	322.320	4.028	50	5		DIBARM
O=C([O-])c1cc(-c2ccc([N+](=O)[O-])cc2)c(Cl)cc1Cl	ZINC000072434020	191164677	/nfs/dbraw/zinc/16/46/77/191164677.db2.gz	UJTHPKKUXQAHEG-UHFFFAOYSA-N	-1	0	312.108	4.267	50	5		DIBARM
O=C([O-])c1cc(/C=C/c2ccc([N+](=O)[O-])cc2)nc2ccccc21	ZINC000006753700	181384181	/nfs/dbraw/zinc/38/41/81/181384181.db2.gz	PPJFULHJLQCYPQ-VMPITWQZSA-N	-1	0	320.304	4.012	50	5		DIBARM
O=C([O-])c1ccccc1Sc1cc(Cl)ccc1[N+](=O)[O-]	ZINC000071769245	191029590	/nfs/dbraw/zinc/02/95/90/191029590.db2.gz	UFBJZZVXHMCWDE-UHFFFAOYSA-N	-1	0	309.730	4.098	50	5		DIBARM