smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
NCC(=O)Nc1ccc([O-])cc1[N+](=O)[O-]	ZINC000037000626	181354916	/nfs/dbraw/zinc/35/49/16/181354916.db2.gz	NKJRTFOKXMXCLA-UHFFFAOYSA-N	-1	3	211.177	0.198	10	5		BCBEHM
O=[N+]([O-])c1ccc(N(CCO)CCO)c([O-])c1	ZINC000005420560	182933303	/nfs/dbraw/zinc/93/33/03/182933303.db2.gz	ULLVPKLPBOZYMK-UHFFFAOYSA-N	-1	3	242.231	0.091	10	5		BCBEHM
CCOC(=O)Cc1ccc([N+](=O)[O-])c(N)c1[O-]	ZINC000575725834	398069798	/nfs/dbraw/zinc/06/97/98/398069798.db2.gz	WIINLVWBIIWUIU-UHFFFAOYSA-N	-1	3	240.215	0.988	10	5		BCBEHM
O=C([O-])[C@@H]1Cc2c(cc(F)cc2[N+](=O)[O-])CN1	ZINC000725256135	538055405	/nfs/dbraw/zinc/05/54/05/538055405.db2.gz	UWUSWGQPZQOKRG-QMMMGPOBSA-N	-1	3	240.190	0.833	10	5		BCBEHM
CCOC(=O)Cc1cc([O-])c(N)c([N+](=O)[O-])c1	ZINC000575724359	387437989	/nfs/dbraw/zinc/43/79/89/387437989.db2.gz	CRPFINUUGSKJEC-UHFFFAOYSA-N	-1	3	240.215	0.988	10	5		BCBEHM
C[N-]S(=O)(=O)c1ccsc1[N+](=O)[O-]	ZINC000082162654	388724268	/nfs/dbraw/zinc/72/42/68/388724268.db2.gz	JTBYFNZSHNXKIV-UHFFFAOYSA-N	-1	3	222.247	0.564	10	5		BCBEHM
C[N-]C(=S)OCCn1c(C)ncc1[N+](=O)[O-]	ZINC000013207385	173316771	/nfs/dbraw/zinc/31/67/71/173316771.db2.gz	DOMWJSNQLXSQRN-UHFFFAOYSA-N	-1	3	244.276	0.621	10	5		BCBEHM
COc1cc([C@@H](N)CO)cc([N+](=O)[O-])c1[O-]	ZINC000072198633	343069294	/nfs/dbraw/zinc/06/92/94/343069294.db2.gz	NGCGBOZPHGDRNZ-LURJTMIESA-N	-1	3	228.204	0.301	10	5		BCBEHM
O=C([O-])[C@H]1Cc2c(F)cc([N+](=O)[O-])cc2CN1	ZINC000725256259	538056440	/nfs/dbraw/zinc/05/64/40/538056440.db2.gz	ZPRIPUQWOTXAEE-SECBINFHSA-N	-1	3	240.190	0.833	10	5		BCBEHM
CO[N-]S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000062188000	385085680	/nfs/dbraw/zinc/08/56/80/385085680.db2.gz	VPBLEPVVLBJSFD-UHFFFAOYSA-N	-1	3	232.217	0.435	10	5		BCBEHM
CC[N-]S(=O)(=O)c1cc(N)ccc1[N+](=O)[O-]	ZINC000050638127	170137290	/nfs/dbraw/zinc/13/72/90/170137290.db2.gz	SNBFTYNUDNBYFO-UHFFFAOYSA-N	-1	3	245.260	0.475	10	5		BCBEHM
O=C([O-])[C@H]1Cc2c(cccc2[N+](=O)[O-])CN1	ZINC000034521160	582496363	/nfs/dbraw/zinc/49/63/63/582496363.db2.gz	FJXQFWRXRADRRS-MRVPVSSYSA-N	-1	3	222.200	0.694	10	5		BCBEHM
O=c1[n-]ccc(NCC2CC(O)C2)c1[N+](=O)[O-]	ZINC000599174742	349112036	/nfs/dbraw/zinc/11/20/36/349112036.db2.gz	APOKYBKXCCBGNT-UHFFFAOYSA-N	-1	3	239.231	0.878	10	5		BCBEHM
N[C@H](CC(=O)c1ccccc1[N+](=O)[O-])C(=O)[O-]	ZINC000001672797	181612151	/nfs/dbraw/zinc/61/21/51/181612151.db2.gz	FTPUCYSVARXNNS-SSDOTTSWSA-N	-1	3	238.199	0.580	10	5		BCBEHM
NCc1nnc(-c2ccc([O-])c([N+](=O)[O-])c2)[nH]1	ZINC000061843872	384788994	/nfs/dbraw/zinc/78/89/94/384788994.db2.gz	NZBINVHNVZXKDG-UHFFFAOYSA-N	-1	3	235.203	0.544	10	5		BCBEHM
CCOC(=O)Cc1ccc([O-])c(N)c1[N+](=O)[O-]	ZINC000575724974	384912706	/nfs/dbraw/zinc/91/27/06/384912706.db2.gz	PBGXXMRGAAUPBY-UHFFFAOYSA-N	-1	3	240.215	0.988	10	5		BCBEHM
N[C@@H](CCO)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000044232508	344988282	/nfs/dbraw/zinc/98/82/82/344988282.db2.gz	LNSVQZRZEONIHK-ZETCQYMHSA-N	-1	3	212.205	0.683	10	5		BCBEHM
N[C@H](CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000006092539	355858075	/nfs/dbraw/zinc/85/80/75/355858075.db2.gz	KBJZPNMDKSNLIZ-MRVPVSSYSA-N	-1	3	238.199	0.580	10	5	in-vitro	BCBEHM
O=C([O-])[C@@H]1Cc2c(cccc2[N+](=O)[O-])CN1	ZINC000034521161	582496316	/nfs/dbraw/zinc/49/63/16/582496316.db2.gz	FJXQFWRXRADRRS-QMMMGPOBSA-N	-1	3	222.200	0.694	10	5		BCBEHM
CN[C@H](C)C(=O)Nc1cc([N+](=O)[O-])ccc1[O-]	ZINC000234433542	343967150	/nfs/dbraw/zinc/96/71/50/343967150.db2.gz	KWPZZNSRVWEXTE-ZCFIWIBFSA-N	-1	3	239.231	0.847	10	5		BCBEHM
N[C@@H](CCO)c1cc([O-])ccc1[N+](=O)[O-]	ZINC000044233778	344988979	/nfs/dbraw/zinc/98/89/79/344988979.db2.gz	TYAFWEWFBLBZQV-QMMMGPOBSA-N	-1	3	212.205	0.683	10	5		BCBEHM
O=C([O-])[C@@H]1Cc2c(F)cc([N+](=O)[O-])cc2CN1	ZINC000725256260	538056520	/nfs/dbraw/zinc/05/65/20/538056520.db2.gz	ZPRIPUQWOTXAEE-VIFPVBQESA-N	-1	3	240.190	0.833	10	5		BCBEHM
COC(=O)c1cc([N+](=O)[O-])cc(N)c1[O-]	ZINC000139548800	364084359	/nfs/dbraw/zinc/08/43/59/364084359.db2.gz	DETAWLCOFZZAFS-UHFFFAOYSA-N	-1	3	212.161	0.669	10	5		BCBEHM
CCCNc1[n-]cnc(=NN)c1[N+](=O)[O-]	ZINC000040596995	169297178	/nfs/dbraw/zinc/29/71/78/169297178.db2.gz	CYBVIFPVEFKDHJ-UHFFFAOYSA-N	-1	3	212.213	0.492	10	5		BCBEHM
CC[C@H](C)Nc1[n-]cnc(=NN)c1[N+](=O)[O-]	ZINC000040656819	171350253	/nfs/dbraw/zinc/35/02/53/171350253.db2.gz	QVUXNNTYOUAJOI-YFKPBYRVSA-N	-1	3	226.240	0.881	10	5		BCBEHM
CCOC(=O)c1cc[n-]c(=O)c1[N+](=O)[O-]	ZINC000396104183	344602795	/nfs/dbraw/zinc/60/27/95/344602795.db2.gz	ZGVFJKIMFAEXTR-UHFFFAOYSA-N	-1	3	212.161	0.872	10	5		BCBEHM
NC(=O)c1nc2cccc([N+](=O)[O-])c2[n-]1	ZINC000089195119	181313223	/nfs/dbraw/zinc/31/32/23/181313223.db2.gz	QCKLZHGNDVLPAA-UHFFFAOYSA-N	-1	3	206.161	0.570	10	5		BCBEHM
N[C@@H](CC(=O)c1cccc([N+](=O)[O-])c1)C(=O)[O-]	ZINC000002566916	371594620	/nfs/dbraw/zinc/59/46/20/371594620.db2.gz	KBJZPNMDKSNLIZ-QMMMGPOBSA-N	-1	3	238.199	0.580	10	5	in-vitro	BCBEHM
O=C([O-])c1nc2[nH]ccc(O)c-2c1[N+](=O)[O-]	ZINC000095937156	388789785	/nfs/dbraw/zinc/78/97/85/388789785.db2.gz	RLNRNEWVLPMJRZ-UHFFFAOYSA-N	-1	3	223.144	0.875	10	5		BCBEHM
C[N-]S(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1	ZINC000122535247	589600013	/nfs/dbraw/zinc/60/00/13/589600013.db2.gz	KIEYTFGALTUGTE-UHFFFAOYSA-N	-1	3	234.208	0.642	10	5		BCBEHM
CCOC(=O)Cc1cc(N)c([N+](=O)[O-])cc1[O-]	ZINC000575724877	387459788	/nfs/dbraw/zinc/45/97/88/387459788.db2.gz	MGGSTOHCUCUWIW-UHFFFAOYSA-N	-1	3	240.215	0.988	10	5		BCBEHM
COc1ccc([N+](=O)[O-])cc1CNCC(=O)[O-]	ZINC000035385713	175201085	/nfs/dbraw/zinc/20/10/85/175201085.db2.gz	VSQGXZXYXKICNM-UHFFFAOYSA-N	-1	3	240.215	0.778	10	5		BCBEHM
N[C@@H](CC(=O)c1ccccc1[N+](=O)[O-])C(=O)[O-]	ZINC000002048005	360457025	/nfs/dbraw/zinc/45/70/25/360457025.db2.gz	FTPUCYSVARXNNS-ZETCQYMHSA-N	-1	3	238.199	0.580	10	5		BCBEHM
COCCCNc1[n-]cnc(=NN)c1[N+](=O)[O-]	ZINC000040624074	174252662	/nfs/dbraw/zinc/25/26/62/174252662.db2.gz	MFRRYICRKDSMKX-UHFFFAOYSA-N	-1	3	242.239	0.119	10	5		BCBEHM
CCOC(=O)Cc1c([O-])ccc(N)c1[N+](=O)[O-]	ZINC000575724559	387438643	/nfs/dbraw/zinc/43/86/43/387438643.db2.gz	IYUNEHPEWHJIMF-UHFFFAOYSA-N	-1	3	240.215	0.988	10	5		BCBEHM
CC(C)Nc1[n-]cnc(=NN)c1[N+](=O)[O-]	ZINC000040597590	167151888	/nfs/dbraw/zinc/15/18/88/167151888.db2.gz	VGHDRLSYLFIGGP-UHFFFAOYSA-N	-1	3	212.213	0.491	10	5		BCBEHM
N[C@H](C(=O)[O-])[C@H](O)c1ccc([N+](=O)[O-])c(F)c1	ZINC000036439761	387874458	/nfs/dbraw/zinc/87/44/58/387874458.db2.gz	OSJZMLYCMJJMRE-JGVFFNPUSA-N	-1	3	244.178	0.179	10	5		BCBEHM
CCOC(=O)Cc1cc([O-])cc([N+](=O)[O-])c1N	ZINC000575724575	398069146	/nfs/dbraw/zinc/06/91/46/398069146.db2.gz	KBRQQAOIQIQAQF-UHFFFAOYSA-N	-1	3	240.215	0.988	10	5		BCBEHM
O=c1[n-]ccc(NC2CC(CO)C2)c1[N+](=O)[O-]	ZINC000596555849	398084072	/nfs/dbraw/zinc/08/40/72/398084072.db2.gz	JDVAFLICBJMOOZ-UHFFFAOYSA-N	-1	3	239.231	0.878	10	5		BCBEHM
CNCC(=O)Nc1ccc([O-])cc1[N+](=O)[O-]	ZINC000037000701	173334373	/nfs/dbraw/zinc/33/43/73/173334373.db2.gz	HUDOCPZXHKVIPY-UHFFFAOYSA-N	-1	3	225.204	0.458	10	5		BCBEHM
COc1ccc([N+](=O)[O-])c2c1[N-]C(=O)C2=O	ZINC000022167624	175201247	/nfs/dbraw/zinc/20/12/47/175201247.db2.gz	CVWZRBAAJKXMEA-UHFFFAOYSA-N	-1	3	222.156	0.738	10	5		BCBEHM
CCOC(=O)Cc1cc([N+](=O)[O-])cc([O-])c1N	ZINC000575724542	387437637	/nfs/dbraw/zinc/43/76/37/387437637.db2.gz	ICSDFSGSYUBLPM-UHFFFAOYSA-N	-1	3	240.215	0.988	10	5		BCBEHM
CCOC(=O)Cc1c(N)cc([O-])cc1[N+](=O)[O-]	ZINC000575724515	387438628	/nfs/dbraw/zinc/43/86/28/387438628.db2.gz	GNDYYSFBDQHCNN-UHFFFAOYSA-N	-1	3	240.215	0.988	10	5		BCBEHM
NN=c1nc[n-]c(N2CCCCC2)c1[N+](=O)[O-]	ZINC000040609644	132348171	/nfs/dbraw/zinc/34/81/71/132348171.db2.gz	XNTHBXKAPHKWNF-UHFFFAOYSA-N	-1	3	238.251	0.661	10	5		BCBEHM
CC[N-]S(=O)(=O)c1cncc([N+](=O)[O-])c1	ZINC000028769944	170136808	/nfs/dbraw/zinc/13/68/08/170136808.db2.gz	HQXCONSTUVKATQ-UHFFFAOYSA-N	-1	3	231.233	0.288	10	5		BCBEHM
CCOC(=O)C([O-])=Cc1ccncc1[N+](=O)[O-]	ZINC000096306977	343661772	/nfs/dbraw/zinc/66/17/72/343661772.db2.gz	JZVWOBCAARHERP-UHFFFAOYSA-N	-1	3	238.199	0.665	10	5		BCBEHM
N[C@H](CCO)c1ccc([O-])c([N+](=O)[O-])c1	ZINC000044232504	344988268	/nfs/dbraw/zinc/98/82/68/344988268.db2.gz	LNSVQZRZEONIHK-SSDOTTSWSA-N	-1	3	212.205	0.683	10	5		BCBEHM
CCOC(=O)Cc1c([O-])c(N)ccc1[N+](=O)[O-]	ZINC000575725043	387459458	/nfs/dbraw/zinc/45/94/58/387459458.db2.gz	QEXADGJJGQYADD-UHFFFAOYSA-N	-1	3	240.215	0.988	10	5		BCBEHM
COc1cc([C@H](N)CO)cc([N+](=O)[O-])c1[O-]	ZINC000072198632	343069121	/nfs/dbraw/zinc/06/91/21/343069121.db2.gz	NGCGBOZPHGDRNZ-ZCFIWIBFSA-N	-1	3	228.204	0.301	10	5		BCBEHM
O=C([O-])[C@H]1Cc2c(cc(F)cc2[N+](=O)[O-])CN1	ZINC000725256134	538055431	/nfs/dbraw/zinc/05/54/31/538055431.db2.gz	UWUSWGQPZQOKRG-MRVPVSSYSA-N	-1	3	240.190	0.833	10	5		BCBEHM
O=[N+]([O-])c1ccc(OCC[C@H](O)CO)c([O-])c1	ZINC000584610708	358273808	/nfs/dbraw/zinc/27/38/08/358273808.db2.gz	IAULYAJNDSWKAU-QMMMGPOBSA-N	-1	3	243.215	0.423	10	5		BCBEHM
Cn1c2nc3ccccc3nc2c(=O)[n-]c1=O	ZINC000116104943	369020866	/nfs/dbraw/zinc/02/08/66/369020866.db2.gz	ANXMGDMOMALBDI-UHFFFAOYSA-N	-1	3	228.211	0.170	10	5		BCBEHM
O=[N+]([O-])c1cc(N2CCNCC2)ccc1[O-]	ZINC000008418120	372704969	/nfs/dbraw/zinc/70/49/69/372704969.db2.gz	AJWGCZJDXYMPMO-UHFFFAOYSA-N	-1	3	223.232	0.710	10	5		BCBEHM
CCOC(=O)Cc1cc(N)c([O-])cc1[N+](=O)[O-]	ZINC000575726063	387461984	/nfs/dbraw/zinc/46/19/84/387461984.db2.gz	YMMVJWNLDUZENT-UHFFFAOYSA-N	-1	3	240.215	0.988	10	5		BCBEHM
CCOC(=O)Cc1cc[n-]c(=O)c1[N+](=O)[O-]	ZINC000095756099	170235406	/nfs/dbraw/zinc/23/54/06/170235406.db2.gz	RSERYAIBQSRBIU-UHFFFAOYSA-N	-1	3	226.188	0.389	10	5		BCBEHM