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(Nc1ccc([N+](=O)[O-])cc1O)c1nc[nH]n1	ZINC000004866360	182362623	/nfs/dbraw/zinc/36/26/23/182362623.db2.gz	IVFPYEWOFOCGET-UHFFFAOYSA-N	0	1	249.186	0.671	40	5		BCBBMN
CNS(=O)(=O)c1ccc(O)cc1[N+](=O)[O-]	ZINC000002562564	388344741	/nfs/dbraw/zinc/34/47/41/388344741.db2.gz	SVSURUJTMSPMFM-UHFFFAOYSA-N	0	1	232.217	0.209	40	5		BCBBMN
O=C1NC(=O)/C(=C\c2cc([N+](=O)[O-])ccc2[O-])N1	ZINC000037263590	361792553	/nfs/dbraw/zinc/79/25/53/361792553.db2.gz	FBRBRBZQTHISBU-QPJJXVBHSA-N	0	1	249.182	0.481	40	5		BCBBMN
O=[N+]([O-])c1ccccc1-[n+]1nc2no[n-]c-2n1	ZINC000016450558	358222998	/nfs/dbraw/zinc/22/29/98/358222998.db2.gz	GSAMUUDHIYBMCH-UHFFFAOYSA-N	0	1	233.167	0.131	40	5		BCBBMN
COC(=O)c1cc2n[nH]nc2c([N+](=O)[O-])c1	ZINC000147965064	384444227	/nfs/dbraw/zinc/44/42/27/384444227.db2.gz	ONXPSGIYDVOMHY-UHFFFAOYSA-N	0	1	222.160	0.653	40	5		BCBBMN
O=[N+]([O-])c1ccc(CN(CCO)CCO)cc1	ZINC000014983368	350228795	/nfs/dbraw/zinc/22/87/95/350228795.db2.gz	DNMSRNDFJOWEQS-UHFFFAOYSA-N	0	1	240.259	0.381	40	5		BCBBMN
O=C1Nc2c(cc([N+](=O)[O-])cc2[N+](=O)[O-])C1=O	ZINC000004684320	384136058	/nfs/dbraw/zinc/13/60/58/384136058.db2.gz	LVEFROFFQJHJQW-UHFFFAOYSA-N	0	1	237.127	0.638	40	5		BCBBMN
COc1cc([C@@H]([NH3+])C(=O)[O-])cc([N+](=O)[O-])c1O	ZINC000199810321	175014063	/nfs/dbraw/zinc/01/40/63/175014063.db2.gz	IMVTYNWRCKFQLQ-SSDOTTSWSA-N	0	1	242.187	0.393	40	5		BCBBMN
CN(C)C(=N)Nc1ncccc1[N+](=O)[O-]	ZINC000225246387	172353755	/nfs/dbraw/zinc/35/37/55/172353755.db2.gz	KOOQCXCUWXQBFN-UHFFFAOYSA-N	0	1	209.209	0.898	40	5		BCBBMN
O=[N+]([O-])c1cn(O)c(-c2ccccc2)[n+]1[O-]	ZINC000005604583	346278560	/nfs/dbraw/zinc/27/85/60/346278560.db2.gz	SOYIQESMXQOKAR-UHFFFAOYSA-N	0	1	221.172	0.934	40	5		BCBBMN
COc1cc([C@H]([NH3+])C(=O)[O-])cc([N+](=O)[O-])c1O	ZINC000072196580	175016907	/nfs/dbraw/zinc/01/69/07/175016907.db2.gz	IMVTYNWRCKFQLQ-ZETCQYMHSA-N	0	1	242.187	0.393	40	5		BCBBMN
O=c1[n-][n+](=O)c2cc([N+](=O)[O-])ccc2[nH]1	ZINC000104281425	384817433	/nfs/dbraw/zinc/81/74/33/384817433.db2.gz	NUTXYTOWZLHEES-UHFFFAOYSA-O	0	1	209.141	0.091	40	5		BCBBMN
O=c1n[n+]([O-])c2cc([N+](=O)[O-])ccc2[nH]1	ZINC000104281425	384817440	/nfs/dbraw/zinc/81/74/40/384817440.db2.gz	NUTXYTOWZLHEES-UHFFFAOYSA-O	0	1	209.141	0.091	40	5		BCBBMN
CN1C[C@@]2([N+](=O)[O-])C=CC[C@@]([N+](=O)[O-])(C1)C2	ZINC000001757066	173190700	/nfs/dbraw/zinc/19/07/00/173190700.db2.gz	UJTVOFSDBXXRSP-BDAKNGLRSA-N	0	1	227.220	0.313	40	5		BCBBMN
O=c1[nH]c2c(c(O)c1[N+](=O)[O-])CCCC2	ZINC000199173663	187396865	/nfs/dbraw/zinc/39/68/65/187396865.db2.gz	JODWMMXXVZOUJQ-UHFFFAOYSA-N	0	1	210.189	0.868	40	5		BCBBMN
COCCNCc1cc([N+](=O)[O-])nn1C	ZINC000408717371	384352757	/nfs/dbraw/zinc/35/27/57/384352757.db2.gz	YZPFORNFWQXGDQ-UHFFFAOYSA-N	0	1	214.225	0.064	40	5		BCBBMN
O=C1NC(=O)/C(=C\c2ccccc2[N+](=O)[O-])N1	ZINC000000443296	345758468	/nfs/dbraw/zinc/75/84/68/345758468.db2.gz	WRPWONRKBCAFDU-FNORWQNLSA-N	0	1	233.183	0.775	40	5		BCBBMN
O=[N+]([O-])c1ccc(-[n+]2nc3no[n-]c-3n2)cc1	ZINC000016429318	358162434	/nfs/dbraw/zinc/16/24/34/358162434.db2.gz	MEGMOCJTOCDIMI-UHFFFAOYSA-N	0	1	233.167	0.131	40	5		BCBBMN
CN1CCc2[nH]c(=O)c([N+](=O)[O-])cc2C1	ZINC000096510600	385250612	/nfs/dbraw/zinc/25/06/12/385250612.db2.gz	XNXLNESVXBNHJF-UHFFFAOYSA-N	0	1	209.205	0.271	40	5		BCBBMN
O=c1[nH]c2c(=O)[nH]c3ccccc3c2[nH]c1=O	ZINC000072416404	398179991	/nfs/dbraw/zinc/17/99/91/398179991.db2.gz	OYMVPEKRAVUGQR-UHFFFAOYSA-N	0	1	229.195	0.058	40	5		BCBBMN
O=C1NC(=O)/C(=C/c2ccc([N+](=O)[O-])o2)N1	ZINC000005582051	346264611	/nfs/dbraw/zinc/26/46/11/346264611.db2.gz	QFWCTABYNWDQLY-HYXAFXHYSA-N	0	1	223.144	0.368	40	5		BCBBMN
O=[N+]([O-])c1ccc(O)c(-n2cnnc2)c1	ZINC000066111171	384063547	/nfs/dbraw/zinc/06/35/47/384063547.db2.gz	LRBQQMWLYWBUJR-UHFFFAOYSA-N	0	1	206.161	0.881	40	5		BCBBMN