smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
Cc1nc(C)n(C[C@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3O)C2)n1	ZINC000186578228	327969298	/nfs/dbraw/zinc/96/92/98/327969298.db2.gz	UDPSSIDEBTXBIF-ZDUSSCGKSA-N	0	2	359.386	2.061	10	5		FEBELN
O=C(c1cc([N+](=O)[O-])ccc1O)N1CCN(c2nc3ccccc3o2)CC1	ZINC000182035594	327757826	/nfs/dbraw/zinc/75/78/26/327757826.db2.gz	UDYAQXGLTSTFMX-UHFFFAOYSA-N	0	2	368.349	2.404	10	5		FEBELN
Cc1nc(C)n(C[C@@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])c(O)c3)C2)n1	ZINC000116977500	326046075	/nfs/dbraw/zinc/04/60/75/326046075.db2.gz	SKZLOMMCXIHJMA-CYBMUJFWSA-N	0	2	359.386	2.061	10	5		FEBELN
Cc1nc(C)n(C[C@@H]2CCCN(C(=O)c3cc([N+](=O)[O-])ccc3O)C2)n1	ZINC000182024321	327757727	/nfs/dbraw/zinc/75/77/27/327757727.db2.gz	BHXPFDGEJIOVTB-CYBMUJFWSA-N	0	2	359.386	2.061	10	5		FEBELN
O=C(c1ccc([N+](=O)[O-])c(O)c1)N1CCN(c2nc3ccccc3o2)CC1	ZINC000172411573	546252043	/nfs/dbraw/zinc/25/20/43/546252043.db2.gz	CEXTUSAFFWOTRC-UHFFFAOYSA-N	0	2	368.349	2.404	10	5		FEBELN
O=[N+]([O-])c1cccc(S(=O)(=O)Nc2nnc(C(F)(F)F)s2)c1	ZINC000059132364	212015990	/nfs/dbraw/zinc/01/59/90/212015990.db2.gz	DMCKIOWUNMCSKC-UHFFFAOYSA-N	0	2	354.291	2.266	10	5		FEBELN
O=C(c1ccc([N+](=O)[O-])cc1O)N1CCN(c2nc3ccccc3o2)CC1	ZINC000186848764	548205602	/nfs/dbraw/zinc/20/56/02/548205602.db2.gz	KATMENHTEQPTEB-UHFFFAOYSA-N	0	2	368.349	2.404	10	5		FEBELN
Cc1nc(C)n(C[C@H]2CCCN(C(=O)c3cc([N+](=O)[O-])ccc3O)C2)n1	ZINC000182024339	327757563	/nfs/dbraw/zinc/75/75/63/327757563.db2.gz	BHXPFDGEJIOVTB-ZDUSSCGKSA-N	0	2	359.386	2.061	10	5		FEBELN
NC(=S)NNc1nc(-c2cccc([N+](=O)[O-])c2)cc(C(F)(F)F)n1	ZINC000390824297	527111447	/nfs/dbraw/zinc/11/14/47/527111447.db2.gz	LBXXYETZZIBKFQ-UHFFFAOYSA-N	0	2	358.305	2.231	10	5		FEBELN
O=[N+]([O-])c1c(Nc2ccc(Br)cn2)ncnc1-n1ccnc1	ZINC000040647476	205075135	/nfs/dbraw/zinc/07/51/35/205075135.db2.gz	RBWGHHGMQYACEP-UHFFFAOYSA-N	0	2	362.147	2.472	10	5		FEBELN
COc1ccc(NS(=O)(=O)c2cccc([N+](=O)[O-])c2)c([N+](=O)[O-])c1	ZINC000040945817	205085069	/nfs/dbraw/zinc/08/50/69/205085069.db2.gz	PVUDDSZZPXHXEC-UHFFFAOYSA-N	0	2	353.312	2.312	10	5		FEBELN
NC(=S)NNc1nc(-c2ccc([N+](=O)[O-])cc2)cc(C(F)(F)F)n1	ZINC000390823967	527111088	/nfs/dbraw/zinc/11/10/88/527111088.db2.gz	HPLCFEZGZYRDND-UHFFFAOYSA-N	0	2	358.305	2.231	10	5		FEBELN
Cc1nc(C)n(C[C@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])c(O)c3)C2)n1	ZINC000116977502	326045868	/nfs/dbraw/zinc/04/58/68/326045868.db2.gz	SKZLOMMCXIHJMA-ZDUSSCGKSA-N	0	2	359.386	2.061	10	5		FEBELN
Cc1ncc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])cc3O)CC2)s1	ZINC000185845932	548044400	/nfs/dbraw/zinc/04/44/00/548044400.db2.gz	SKNZYXXXLLAFTO-UHFFFAOYSA-N	0	2	362.411	2.023	10	5		FEBELN
Cc1ncc(CN2CCN(C(=O)c3ccc([N+](=O)[O-])c(O)c3)CC2)s1	ZINC000111622626	543409289	/nfs/dbraw/zinc/40/92/89/543409289.db2.gz	WUPZPYSCDGWEJN-UHFFFAOYSA-N	0	2	362.411	2.023	10	5		FEBELN
C[C@@H]1[C@H](C(=O)[O-])CCCN1C(=O)c1ccc(-n2cc[nH+]c2)c([N+](=O)[O-])c1	ZINC000263382712	328936783	/nfs/dbraw/zinc/93/67/83/328936783.db2.gz	XMTCFCOONBISAX-DGCLKSJQSA-N	0	2	358.354	2.106	10	5		FEBELN
Cc1nc(C)n(C[C@@H]2CCCN(C(=O)c3ccc([N+](=O)[O-])cc3O)C2)n1	ZINC000186578208	327969308	/nfs/dbraw/zinc/96/93/08/327969308.db2.gz	UDPSSIDEBTXBIF-CYBMUJFWSA-N	0	2	359.386	2.061	10	5		FEBELN
CC(C)(C)OC(=O)N1CC[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)[O-]	ZINC000008698778	219866362	/nfs/dbraw/zinc/86/63/62/219866362.db2.gz	FWPPBRIZSKHWBD-AWEZNQCLSA-N	0	2	365.386	2.101	10	5		FEBELN
CC(C)(C)OC(=O)N1CC[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@H]1C(=O)[O-]	ZINC000008698778	219866363	/nfs/dbraw/zinc/86/63/63/219866363.db2.gz	FWPPBRIZSKHWBD-AWEZNQCLSA-N	0	2	365.386	2.101	10	5		FEBELN
CC(C)(C)OC(=O)N1CC[N@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)[O-]	ZINC000008698777	539490150	/nfs/dbraw/zinc/49/01/50/539490150.db2.gz	FWPPBRIZSKHWBD-CQSZACIVSA-N	0	2	365.386	2.101	10	5		FEBELN
CC(C)(C)OC(=O)N1CC[N@@H+](Cc2ccc([N+](=O)[O-])cc2)C[C@@H]1C(=O)[O-]	ZINC000008698777	539490155	/nfs/dbraw/zinc/49/01/55/539490155.db2.gz	FWPPBRIZSKHWBD-CQSZACIVSA-N	0	2	365.386	2.101	10	5		FEBELN