smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=c1[nH]c(C=Cc2ccco2)nc([O-])c1[N+](=O)[O-]	ZINC000008157022	342796575	/nfs/dbraw/zinc/79/65/75/342796575.db2.gz	WRDVZIDGMINMIY-ONEGZZNKSA-N	-1	1	249.182	1.147	40	5		BDBBMM
O=[N+]([O-])c1ccc2[nH]c3nc(=S)[n-]nc3c2c1	ZINC000007036617	387924118	/nfs/dbraw/zinc/92/41/18/387924118.db2.gz	KYQSEWZQJVEUQY-UHFFFAOYSA-N	-1	1	247.239	1.703	40	5		BDBBMM
O=[N+]([O-])c1ccc([C@@H]2N[N-]C(=S)S2)cc1	ZINC000000114499	344545687	/nfs/dbraw/zinc/54/56/87/344545687.db2.gz	BHLDLMHHOBEPIL-SSDOTTSWSA-N	-1	1	241.297	1.719	40	5		BDBBMM
CSc1nc(=NN)c([N+](=O)[O-])c(SC)[n-]1	ZINC000016943377	362958541	/nfs/dbraw/zinc/95/85/41/362958541.db2.gz	SHNUMXOGDJPOSE-UHFFFAOYSA-N	-1	1	247.305	1.114	40	5		BDBBMM
O=c1cc([O-])[nH]c2c1cccc2[N+](=O)[O-]	ZINC000032236758	353611423	/nfs/dbraw/zinc/61/14/23/353611423.db2.gz	OQRFLUGAEZVPKH-UHFFFAOYSA-N	-1	1	206.157	1.142	40	5		BDBBMM
NN=c1[n-]cc(C(F)(F)F)cc1[N+](=O)[O-]	ZINC000004284752	372195056	/nfs/dbraw/zinc/19/50/56/372195056.db2.gz	CUUQSZLMISKOHS-UHFFFAOYSA-N	-1	1	222.126	1.294	40	5		BDBBMM
O=C([O-])/C=C/c1cc([N+](=O)[O-])ccc1O	ZINC000002579268	182411215	/nfs/dbraw/zinc/41/12/15/182411215.db2.gz	PJUYGYRWUMRDEI-DAFODLJHSA-N	-1	1	209.157	1.398	40	5		BDBBMM
Cc1c([O-])[nH]c2cccc([N+](=O)[O-])c2c1=O	ZINC000685936889	538758371	/nfs/dbraw/zinc/75/83/71/538758371.db2.gz	BMIOVWWPLYQTNU-UHFFFAOYSA-N	-1	1	220.184	1.863	40	5		BDBBMM
COc1cc([N+](=O)[O-])cc(/C=C(\C)CO)c1[O-]	ZINC000040545019	175017672	/nfs/dbraw/zinc/01/76/72/175017672.db2.gz	COIJBKSGCJKPOD-XVNBXDOJSA-N	-1	1	239.227	1.705	40	5		BDBBMM
O=[N+]([O-])c1cccc([C@H]2N[N-]C(=S)S2)c1	ZINC000000114502	344544871	/nfs/dbraw/zinc/54/48/71/344544871.db2.gz	GZGSKAPWVBYMNY-ZETCQYMHSA-N	-1	1	241.297	1.719	40	5		BDBBMM
COC(=O)c1ccn2cc([N+](=O)[O-])cc2c1[O-]	ZINC000217656007	173903032	/nfs/dbraw/zinc/90/30/32/173903032.db2.gz	NEOZJHPIDRTZJM-UHFFFAOYSA-N	-1	1	236.183	1.340	40	5		BDBBMM
O=[N+]([O-])c1cccc([C@@H]2N[N-]C(=S)S2)c1	ZINC000000114506	187243927	/nfs/dbraw/zinc/24/39/27/187243927.db2.gz	GZGSKAPWVBYMNY-SSDOTTSWSA-N	-1	1	241.297	1.719	40	5		BDBBMM
O=[N+]([O-])c1ccc([C@H]2N[N-]C(=S)S2)cc1	ZINC000000114496	344460454	/nfs/dbraw/zinc/46/04/54/344460454.db2.gz	BHLDLMHHOBEPIL-ZETCQYMHSA-N	-1	1	241.297	1.719	40	5		BDBBMM
Cn1c(=O)c2ccccc2c2n[n-]c(=S)nc21	ZINC000217909962	398324684	/nfs/dbraw/zinc/32/46/84/398324684.db2.gz	XTWAUNVDOMMZNT-UHFFFAOYSA-N	-1	1	244.279	1.165	40	5		BDBBMM
Cc1nc(C)c([N+](=O)[O-])c([O-])c1[N+](=O)[O-]	ZINC000035569858	358001155	/nfs/dbraw/zinc/00/11/55/358001155.db2.gz	GSCRIRIDISHTJY-UHFFFAOYSA-N	-1	1	213.149	1.220	40	5		BDBBMM
N[C@H](C(=O)[O-])c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000072196414	385038982	/nfs/dbraw/zinc/03/89/82/385038982.db2.gz	PBNLRCBRYBWKKX-ZETCQYMHSA-N	-1	1	230.607	1.333	40	5		BDBBMM
O=c1cc(Br)[n-]cc1[N+](=O)[O-]	ZINC000079006639	384476403	/nfs/dbraw/zinc/47/64/03/384476403.db2.gz	IRLKJRHKZOTPFC-UHFFFAOYSA-N	-1	1	218.994	1.458	40	5		BDBBMM
O=C([O-])c1c2ccccc2[nH]c2nc(=O)ncc1-2	ZINC000096877434	188147505	/nfs/dbraw/zinc/14/75/05/188147505.db2.gz	RWTCQSRWLXLAQF-UHFFFAOYSA-N	-1	1	241.206	1.170	40	5		BDBBMM
O=c1[nH]c2nc(=S)[n-]nc2c2ccccc12	ZINC000196399467	182975952	/nfs/dbraw/zinc/97/59/52/182975952.db2.gz	UCHDZIWVNSOUPI-UHFFFAOYSA-N	-1	1	230.252	1.529	40	5		BDBBMM
CC(=O)C(C(C)=O)=C([O-])c1ccc([N+](=O)[O-])cc1	ZINC000104374993	188151460	/nfs/dbraw/zinc/15/14/60/188151460.db2.gz	XRDMMHZEWKHLHJ-UHFFFAOYSA-N	-1	1	249.222	1.572	40	5		BDBBMM
O=c1cc[n-]c(Br)c1[N+](=O)[O-]	ZINC000035569859	358001351	/nfs/dbraw/zinc/00/13/51/358001351.db2.gz	PFVGRSGRDMHUOP-UHFFFAOYSA-N	-1	1	218.994	1.458	40	5		BDBBMM
NNc1cc(Cl)c([N+](=O)[O-])cc1[O-]	ZINC000199561982	384524835	/nfs/dbraw/zinc/52/48/35/384524835.db2.gz	UUKGNQQQSBQWNF-UHFFFAOYSA-N	-1	1	203.585	1.239	40	5		BDBBMM
COc1cc(/C=C\C(=O)[O-])cc([N+](=O)[O-])c1O	ZINC000008612613	372804396	/nfs/dbraw/zinc/80/43/96/372804396.db2.gz	PQFQIWNHGCVXIB-IHWYPQMZSA-N	-1	1	239.183	1.407	40	5		BDBBMM
O=C([O-])c1cc(=O)n(-c2ccc([N+](=O)[O-])cc2)[nH]1	ZINC000100121736	384619906	/nfs/dbraw/zinc/61/99/06/384619906.db2.gz	OEWIZLSTYUXYCD-UHFFFAOYSA-N	-1	1	249.182	1.184	40	5		BDBBMM
O=c1[n-]nc2ccc(n[nH]c1=O)c1ccccc21	ZINC000017314783	188107448	/nfs/dbraw/zinc/10/74/48/188107448.db2.gz	IPHFJFIFNLCUQS-UHFFFAOYSA-N	-1	1	240.222	1.546	40	5		BDBBMM
O=c1[nH]nc2ccc(nnc1[O-])c1ccccc21	ZINC000017314783	188107450	/nfs/dbraw/zinc/10/74/50/188107450.db2.gz	IPHFJFIFNLCUQS-UHFFFAOYSA-N	-1	1	240.222	1.546	40	5		BDBBMM
N[C@@H](C(=O)[O-])c1cc(Cl)ccc1[N+](=O)[O-]	ZINC000199810619	384552488	/nfs/dbraw/zinc/55/24/88/384552488.db2.gz	PBNLRCBRYBWKKX-SSDOTTSWSA-N	-1	1	230.607	1.333	40	5		BDBBMM
Cc1n[n-]c2ccc([N+](=O)[O-])cc2c1=O	ZINC000005086243	384436974	/nfs/dbraw/zinc/43/69/74/384436974.db2.gz	IEGBXCXCRIFVBG-UHFFFAOYSA-N	-1	1	205.173	1.552	40	5		BDBBMM
COC(=O)c1[n-]nc2cc([N+](=O)[O-])c(C)cc21	ZINC000265540623	385688028	/nfs/dbraw/zinc/68/80/28/385688028.db2.gz	KKLTXVPOFWVXGP-UHFFFAOYSA-N	-1	1	235.199	1.566	40	5		BDBBMM
COC(=O)c1n[n-]c2cc([N+](=O)[O-])c(C)cc21	ZINC000265540623	385688039	/nfs/dbraw/zinc/68/80/39/385688039.db2.gz	KKLTXVPOFWVXGP-UHFFFAOYSA-N	-1	1	235.199	1.566	40	5		BDBBMM
O=[N+]([O-])c1cc(Cl)ccc1-c1nnn[n-]1	ZINC000090484781	388507503	/nfs/dbraw/zinc/50/75/03/388507503.db2.gz	NDXREIWWHIYEAU-UHFFFAOYSA-N	-1	1	225.595	1.428	40	5		BDBBMM
O=[N+]([O-])c1cc(Cl)ccc1-c1nn[n-]n1	ZINC000090484781	388507505	/nfs/dbraw/zinc/50/75/05/388507505.db2.gz	NDXREIWWHIYEAU-UHFFFAOYSA-N	-1	1	225.595	1.428	40	5		BDBBMM
O=C([O-])c1c[nH]c2nccc([N+](=O)[O-])c12	ZINC000016678081	360431874	/nfs/dbraw/zinc/43/18/74/360431874.db2.gz	GLWOBXJVRRKBED-UHFFFAOYSA-N	-1	1	207.145	1.169	40	5		BDBBMM
O=c1[nH]c(C=Cc2ccc[nH]2)nc([O-])c1[N+](=O)[O-]	ZINC000409332564	384220067	/nfs/dbraw/zinc/22/00/67/384220067.db2.gz	QHXHRVBIFKXHKV-ARJAWSKDSA-N	-1	1	248.198	1.295	40	5		BDBBMM
CCOc1cc(CO)c([O-])c([N+](=O)[O-])c1	ZINC000226233331	387386982	/nfs/dbraw/zinc/38/69/82/387386982.db2.gz	DYGIVJLUWFZXCC-UHFFFAOYSA-N	-1	1	213.189	1.191	40	5		BDBBMM
O=C(O)c1c[n-]c2c(cccc2[N+](=O)[O-])c1=O	ZINC000005545970	182590929	/nfs/dbraw/zinc/59/09/29/182590929.db2.gz	BMIZBCVEHSUUNO-UHFFFAOYSA-N	-1	1	234.167	1.547	40	5		BDBBMM
COc1cc(/C=C/C(=O)[O-])cc([N+](=O)[O-])c1O	ZINC000001747230	174940563	/nfs/dbraw/zinc/94/05/63/174940563.db2.gz	PQFQIWNHGCVXIB-NSCUHMNNSA-N	-1	1	239.183	1.407	40	5		BDBBMM
CCOC(=O)C([O-])=Cc1sccc1[N+](=O)[O-]	ZINC000001601594	387068986	/nfs/dbraw/zinc/06/89/86/387068986.db2.gz	MNXMZYYQLKQJHX-UHFFFAOYSA-N	-1	1	243.240	1.331	40	5		BDBBMM
O=c1[nH]c(C=Cc2ccco2)nc([O-])c1[N+](=O)[O-]	ZINC000101459407	384403990	/nfs/dbraw/zinc/40/39/90/384403990.db2.gz	WRDVZIDGMINMIY-ARJAWSKDSA-N	-1	1	249.182	1.147	40	5		BDBBMM
O=c1cc(Br)c([N+](=O)[O-])c[n-]1	ZINC000169804071	387870187	/nfs/dbraw/zinc/87/01/87/387870187.db2.gz	ORZJNGUVNFQCPC-UHFFFAOYSA-N	-1	1	218.994	1.458	40	5		BDBBMM
O=C([O-])c1cc(=O)n(-c2cccc([N+](=O)[O-])c2)[nH]1	ZINC000077425695	388675542	/nfs/dbraw/zinc/67/55/42/388675542.db2.gz	RQAWRXMLZIWQRI-UHFFFAOYSA-N	-1	1	249.182	1.184	40	5		BDBBMM
O=[N+]([O-])c1nnc(Oc2ccccc2)[n-]1	ZINC000095116196	644742348	/nfs/dbraw/zinc/74/23/48/644742348.db2.gz	DCTAOVYVHVJQKX-UHFFFAOYSA-N	-1	1	206.161	1.505	40	5		BDBBMM
O=[N+]([O-])c1n[n-]c(Oc2ccccc2)n1	ZINC000095116196	644742358	/nfs/dbraw/zinc/74/23/58/644742358.db2.gz	DCTAOVYVHVJQKX-UHFFFAOYSA-N	-1	1	206.161	1.505	40	5		BDBBMM
CCOc1cc([N+](=O)[O-])cc(CO)c1[O-]	ZINC000019797530	371189180	/nfs/dbraw/zinc/18/91/80/371189180.db2.gz	WAHWVHBVJAUSQF-UHFFFAOYSA-N	-1	1	213.189	1.191	40	5		BDBBMM
COc1cc(/C=C/C(=O)[O-])c(O)c([N+](=O)[O-])c1	ZINC000002524654	371569030	/nfs/dbraw/zinc/56/90/30/371569030.db2.gz	RKFZICRZXIFUJB-NSCUHMNNSA-N	-1	1	239.183	1.407	40	5		BDBBMM