smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1cccc2nc3c([O-])cccc3nc21	ZINC000014651209	1166639208	/nfs/dbraw/zinc/63/92/08/1166639208.db2.gz	DUXXRWZHWRRFTL-UHFFFAOYSA-N	-1	3	226.235	2.497	40	5		BEBBHM
CC[N-]C(=S)OCc1cccc([N+](=O)[O-])c1	ZINC000016681753	170106335	/nfs/dbraw/zinc/10/63/35/170106335.db2.gz	AJIPUPKEQMTQCI-UHFFFAOYSA-N	-1	3	240.284	2.006	40	5		BEBBHM
Cc1c([N-]C(=O)c2cnco2)cccc1[N+](=O)[O-]	ZINC000224062206	386125015	/nfs/dbraw/zinc/12/50/15/386125015.db2.gz	ZCGFRWPHDNBORO-UHFFFAOYSA-N	-1	3	247.210	2.144	40	5		BEBBHM
O=[N+]([O-])c1cc(Cl)c2nn[n-]c2c1Cl	ZINC000073634811	386493202	/nfs/dbraw/zinc/49/32/02/386493202.db2.gz	VABPDGLGGHBSLX-UHFFFAOYSA-N	-1	3	233.014	2.173	40	5		BEBBHM
O=[N+]([O-])c1cc(Cl)c2[n-]nnc2c1Cl	ZINC000073634811	386493207	/nfs/dbraw/zinc/49/32/07/386493207.db2.gz	VABPDGLGGHBSLX-UHFFFAOYSA-N	-1	3	233.014	2.173	40	5		BEBBHM
O=[N+]([O-])c1cc(Cl)c2n[n-]nc2c1Cl	ZINC000073634811	386493213	/nfs/dbraw/zinc/49/32/13/386493213.db2.gz	VABPDGLGGHBSLX-UHFFFAOYSA-N	-1	3	233.014	2.173	40	5		BEBBHM
CCOc1cc(/C=C(\C)[N+](=O)[O-])ccc1[O-]	ZINC000000076539	344239403	/nfs/dbraw/zinc/23/94/03/344239403.db2.gz	PPZCVPJQPOPRLZ-SOFGYWHQSA-N	-1	3	223.228	2.428	40	5		BEBBHM
CCc1c([O-])c2ccc([N+](=O)[O-])cc2[nH]c1=O	ZINC000685937364	538761737	/nfs/dbraw/zinc/76/17/37/538761737.db2.gz	QQXUJOAYBGTEMJ-UHFFFAOYSA-N	-1	3	234.211	2.117	40	5		BEBBHM
CCc1c([O-])[nH]c2cc([N+](=O)[O-])ccc2c1=O	ZINC000685937364	538761742	/nfs/dbraw/zinc/76/17/42/538761742.db2.gz	QQXUJOAYBGTEMJ-UHFFFAOYSA-N	-1	3	234.211	2.117	40	5		BEBBHM
O=c1c2ccccc2oc2c([O-])ccc(O)c12	ZINC000004104790	342742559	/nfs/dbraw/zinc/74/25/59/342742559.db2.gz	YVXJETAOWDKWOW-UHFFFAOYSA-N	-1	3	228.203	2.357	40	5	biogenic,in-vitro	BEBBHM
O=c1cccc2oc3ccc(O)cc3c([O-])c1-2	ZINC000006524916	342778861	/nfs/dbraw/zinc/77/88/61/342778861.db2.gz	KDXFPEKLLFWHMN-UHFFFAOYSA-N	-1	3	228.203	2.357	40	5	endogenous,in-man	BEBBHM
O=c1c2cc(O)ccc2oc2cccc([O-])c12	ZINC000006524916	342778863	/nfs/dbraw/zinc/77/88/63/342778863.db2.gz	KDXFPEKLLFWHMN-UHFFFAOYSA-N	-1	3	228.203	2.357	40	5	endogenous,in-man	BEBBHM
O=[N+]([O-])c1cccc(-c2nc(Cl)n[n-]2)c1	ZINC000064875223	191137695	/nfs/dbraw/zinc/13/76/95/191137695.db2.gz	AFMRRRJQANGAQH-UHFFFAOYSA-N	-1	3	224.607	2.033	40	5		BEBBHM
CCc1c([O-])[nH]c2ccc([N+](=O)[O-])cc2c1=O	ZINC000685937320	538758802	/nfs/dbraw/zinc/75/88/02/538758802.db2.gz	OZWJYFFECBJPAV-UHFFFAOYSA-N	-1	3	234.211	2.117	40	5		BEBBHM
CCc1c([O-])c2cc([N+](=O)[O-])ccc2[nH]c1=O	ZINC000685937320	538758808	/nfs/dbraw/zinc/75/88/08/538758808.db2.gz	OZWJYFFECBJPAV-UHFFFAOYSA-N	-1	3	234.211	2.117	40	5		BEBBHM
O=c1[n-]cc(Cc2ccc(F)cc2)cc1[N+](=O)[O-]	ZINC000144419255	398331200	/nfs/dbraw/zinc/33/12/00/398331200.db2.gz	CUYXBYKZNMCVND-UHFFFAOYSA-N	-1	3	248.213	2.013	40	5		BEBBHM
O=c1c2ccccc2c2ccccc2n1[O-]	ZINC000001724167	342711320	/nfs/dbraw/zinc/71/13/20/342711320.db2.gz	IDKSBAOQDSUATQ-UHFFFAOYSA-N	-1	3	211.220	2.392	40	5		BEBBHM
Cn1c2ccccc2c(=O)c2c(O)cc([O-])cc21	ZINC000005161554	342759077	/nfs/dbraw/zinc/75/90/77/342759077.db2.gz	GDALETGZDYOOGB-UHFFFAOYSA-N	-1	3	241.246	2.103	40	5	biogenic,in-vitro	BEBBHM
Cc1ccc([N+](=O)[O-])cc1[N-]C(=O)c1cnco1	ZINC000224062133	387490883	/nfs/dbraw/zinc/49/08/83/387490883.db2.gz	YRAGPTCGCPDANE-UHFFFAOYSA-N	-1	3	247.210	2.144	40	5		BEBBHM
CC(=O)Sc1nc2ccc([N+](=O)[O-])cc2[n-]1	ZINC000019142075	188106721	/nfs/dbraw/zinc/10/67/21/188106721.db2.gz	KEZCNJPEVOECCM-UHFFFAOYSA-N	-1	3	237.240	2.110	40	5		BEBBHM
CC(=O)Sc1nc2cc([N+](=O)[O-])ccc2[n-]1	ZINC000019142075	188106722	/nfs/dbraw/zinc/10/67/22/188106722.db2.gz	KEZCNJPEVOECCM-UHFFFAOYSA-N	-1	3	237.240	2.110	40	5		BEBBHM
O=[N+]([O-])c1cc([O-])ccc1OC(F)(F)F	ZINC000169800320	387868537	/nfs/dbraw/zinc/86/85/37/387868537.db2.gz	QVQQUCRYHKFYOS-UHFFFAOYSA-N	-1	3	223.106	2.199	40	5		BEBBHM
O=[N+]([O-])c1ccc2nc(Br)[n-]c2c1	ZINC000080443442	188117765	/nfs/dbraw/zinc/11/77/65/188117765.db2.gz	AZDRFCMMCKMEMX-UHFFFAOYSA-N	-1	3	242.032	2.234	40	5		BEBBHM
O=[N+]([O-])c1ccc2[n-]c(Br)nc2c1	ZINC000080443442	188117767	/nfs/dbraw/zinc/11/77/67/188117767.db2.gz	AZDRFCMMCKMEMX-UHFFFAOYSA-N	-1	3	242.032	2.234	40	5		BEBBHM
CCc1c([O-])[nH]c2c(cccc2[N+](=O)[O-])c1=O	ZINC000685937185	538759515	/nfs/dbraw/zinc/75/95/15/538759515.db2.gz	LNJZVFXHCCKTJG-UHFFFAOYSA-N	-1	3	234.211	2.117	40	5		BEBBHM
CCc1c([O-])c2cccc([N+](=O)[O-])c2[nH]c1=O	ZINC000685937185	538759522	/nfs/dbraw/zinc/75/95/22/538759522.db2.gz	LNJZVFXHCCKTJG-UHFFFAOYSA-N	-1	3	234.211	2.117	40	5		BEBBHM
CC(=O)c1cnc2c(cccc2[N+](=O)[O-])c1[O-]	ZINC000079106844	538109706	/nfs/dbraw/zinc/10/97/06/538109706.db2.gz	FOAJXXQLVZVJHN-UHFFFAOYSA-N	-1	3	232.195	2.051	40	5		BEBBHM
COc1c2cc([N+](=O)[O-])ccc2oc1C(=O)[O-]	ZINC000096379163	174919558	/nfs/dbraw/zinc/91/95/58/174919558.db2.gz	PDEULGWNCVKPRJ-UHFFFAOYSA-N	-1	3	237.167	2.048	40	5		BEBBHM