smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@@H]3CCC[N@@H+]3C[C@H]2Cn2nnc3ccccc32)cc1	ZINC000245227952	569499572	/nfs/dbraw/zinc/49/95/72/569499572.db2.gz	ZSRJDIACGJLBGP-IRXDYDNUSA-N	1	0	442.501	1.877	40	5		IDBBRO
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCC[NH+]1CCCCC1)S(C)(=O)=O	ZINC000010278734	569299539	/nfs/dbraw/zinc/29/95/39/569299539.db2.gz	VOSAZBUTNXMBSX-UHFFFAOYSA-N	1	0	428.511	1.362	40	5		IDBBRO
CC[C@@H](C(=O)NC1CC[NH+](C)CC1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000222548769	568652654	/nfs/dbraw/zinc/65/26/54/568652654.db2.gz	ZFDNIPRHYXDYTB-HNNXBMFYSA-N	1	0	428.511	1.358	40	5		IDBBRO
CC[C@H](C(=O)NC1CC[NH+](C)CC1)N(c1cc([N+](=O)[O-])ccc1OC)S(C)(=O)=O	ZINC000222548839	568652702	/nfs/dbraw/zinc/65/27/02/568652702.db2.gz	ZFDNIPRHYXDYTB-OAHLLOKOSA-N	1	0	428.511	1.358	40	5		IDBBRO
COc1ccc([N+](=O)[O-])cc1N(CCCC(=O)NC1CC[NH+](C)CC1)S(C)(=O)=O	ZINC000222371357	568640225	/nfs/dbraw/zinc/64/02/25/568640225.db2.gz	DJGXGTSVPPVFAZ-UHFFFAOYSA-N	1	0	428.511	1.360	40	5		IDBBRO
O=C1C[C@@H]([NH2+]C2CCN(c3ccc([N+](=O)[O-])cn3)CC2)C(=O)N1c1ccc2c(c1)OCO2	ZINC000100210043	557367846	/nfs/dbraw/zinc/36/78/46/557367846.db2.gz	YSNXEFYCNYWGIU-MRXNPFEDSA-N	1	0	439.428	1.609	40	5		IDBBRO
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCC[NH+]1CCCCCC1)S(C)(=O)=O	ZINC000010111220	569299327	/nfs/dbraw/zinc/29/93/27/569299327.db2.gz	QNGJQYLJEPISDT-UHFFFAOYSA-N	1	0	442.538	1.752	40	5		IDBBRO
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCC[NH+]1CCC(C)CC1)S(C)(=O)=O	ZINC000010540779	569300593	/nfs/dbraw/zinc/30/05/93/569300593.db2.gz	IZZFVZKHKMVFQD-UHFFFAOYSA-N	1	0	442.538	1.608	40	5		IDBBRO
C[NH+]1CCN(c2ccc(NC(=O)CN(c3cccc([N+](=O)[O-])c3)S(C)(=O)=O)cc2)CC1	ZINC000216937401	569437854	/nfs/dbraw/zinc/43/78/54/569437854.db2.gz	XQNHPEXPSQYKKA-UHFFFAOYSA-N	1	0	447.517	1.751	40	5		IDBBRO
CCSc1n[nH]c(-n2ccc3nc4ccn(CCC[NH+](C)C)c(=O)c4cc3c2=O)n1	ZINC000040398921	556640876	/nfs/dbraw/zinc/64/08/76/556640876.db2.gz	LVSMAQKOLXWGRZ-UHFFFAOYSA-N	1	0	425.518	1.882	40	5		IDBBRO
COc1cc2c(cc1OC)[C@@]13CC[N+]4(C)CC5=CCO[C@H]6CC(=O)N2[C@H]1[C@H]6[C@H]5C[C@@]34O	ZINC000001711021	555710667	/nfs/dbraw/zinc/71/06/67/555710667.db2.gz	NMDDWSIRDRACCC-YHEJZOPYSA-N	1	0	425.505	1.574	40	5	in-vitro	IDBBRO
O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@H]3CCC[N@@H+]3C[C@H]2Cn2nnc3ccccc32)cc1	ZINC000036646008	569128482	/nfs/dbraw/zinc/12/84/82/569128482.db2.gz	ZSRJDIACGJLBGP-SJORKVTESA-N	1	0	442.501	1.877	40	5		IDBBRO
Cc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCC[NH+]1CCC(C)CC1)S(C)(=O)=O	ZINC000010540925	569300647	/nfs/dbraw/zinc/30/06/47/569300647.db2.gz	WBCXATRDRVCUMW-UHFFFAOYSA-N	1	0	426.539	1.907	40	5		IDBBRO
COc1ccc([N+](=O)[O-])cc1N(CC(=O)NCCC1CC[NH+](C)CC1)S(C)(=O)=O	ZINC000216939175	569437841	/nfs/dbraw/zinc/43/78/41/569437841.db2.gz	MGQCTUVSFUIGNR-UHFFFAOYSA-N	1	0	428.511	1.218	40	5		IDBBRO
O=C1C[C@H]([NH2+]C2CCN(c3ccc([N+](=O)[O-])cn3)CC2)C(=O)N1c1ccc2c(c1)OCO2	ZINC000015022177	556488230	/nfs/dbraw/zinc/48/82/30/556488230.db2.gz	YSNXEFYCNYWGIU-INIZCTEOSA-N	1	0	439.428	1.609	40	5		IDBBRO
O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@H]3CCC[N@@H+]3C[C@@H]2Cn2nnc3ccccc32)cc1	ZINC000013566566	556697394	/nfs/dbraw/zinc/69/73/94/556697394.db2.gz	ZSRJDIACGJLBGP-IAGOWNOFSA-N	1	0	442.501	1.877	40	5		IDBBRO
CCOC(=O)c1c(C)n[nH]c1-n1ccc2nc3ccn(CC[NH+](C)C)c(=O)c3cc2c1=O	ZINC000040399106	556641539	/nfs/dbraw/zinc/64/15/39/556641539.db2.gz	GHXBEEJNJHLLBW-UHFFFAOYSA-N	1	0	436.472	1.470	40	5		IDBBRO
O=[N+]([O-])c1ccc(S(=O)(=O)N2C[C@@H]3CCC[N@@H+]3C[C@@H]2Cn2nnc3ccccc32)cc1	ZINC000013566565	556697414	/nfs/dbraw/zinc/69/74/14/556697414.db2.gz	ZSRJDIACGJLBGP-DLBZAZTESA-N	1	0	442.501	1.877	40	5		IDBBRO