smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CC(=O)c1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCN(c4ccc([N+](=O)[O-])cc4)CC3)C[N@H+](C)[C@@H]1C2	ZINC000028949871	563086904	/nfs/dbraw/zinc/08/69/04/563086904.db2.gz	MWGZIXFRKZVJAV-IPVFLDMMSA-N	1	1	476.577	3.181	1	5		JGBFMO
C[N@@H+](CCCCOc1ccccc1[N+](=O)[O-])C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000049125732	563202984	/nfs/dbraw/zinc/20/29/84/563202984.db2.gz	IZRVPXUUCNNJMO-JOCHJYFZSA-N	1	1	461.469	3.143	1	5		JGBFMO
C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@@H](c3coc(-c4ccc(Cl)s4)n3)[C@H]2C1=O	ZINC000082874039	717135923	/nfs/dbraw/zinc/13/59/23/717135923.db2.gz	JCNHSXPHCSYYCR-QZHFEQFPSA-N	1	1	464.011	3.273	1	5	in-vitro	JGBFMO
COc1cccc2c1C[C@H]1C[C@@H](C(=O)N3CCCN(c4ccc([N+](=O)[O-])cc4)CC3)C[N@@H+](C)[C@@H]1C2	ZINC000028950409	563087015	/nfs/dbraw/zinc/08/70/15/563087015.db2.gz	RFYMFMRQYWPZFX-DNRQZRRGSA-N	1	1	478.593	3.377	1	5		JGBFMO
O=[N+]([O-])c1ccc(N2CC[NH+](CCCN3c4cccc5cccc(c45)S3(=O)=O)CC2)cc1	ZINC000013823494	562998026	/nfs/dbraw/zinc/99/80/26/562998026.db2.gz	MPUZMWHQBSJEPZ-UHFFFAOYSA-N	1	1	452.536	3.469	1	5		JGBFMO
C[N@H+]1C[C@H](C(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000029038723	563090939	/nfs/dbraw/zinc/09/09/39/563090939.db2.gz	JYURLFGIJFZTQW-IHLLOCCUSA-N	1	1	459.550	3.385	1	5		JGBFMO
O=[N+]([O-])c1ccc2[nH]c3c(c2c1)C[C@@]1(O)[C@H]2Cc4ccc(O)c5c4[C@@]1(CC[N@@H+]2CC1CC1)[C@H]3O5	ZINC000029415984	563103655	/nfs/dbraw/zinc/10/36/55/563103655.db2.gz	WUUSIZOTHUJMJX-IFKAHUTRSA-N	1	1	459.502	3.481	1	5		JGBFMO
CN(C)Cc1ccc(CSCCNc2cc(NCC[NH+](C)C)c([N+](=O)[O-])cc2[N+](=O)[O-])o1	ZINC000013726492	562984974	/nfs/dbraw/zinc/98/49/74/562984974.db2.gz	LFSPBUWIBYIALD-UHFFFAOYSA-N	1	1	466.564	3.476	1	5		JGBFMO
COc1cc(CC[N@@H+](C)CCOc2ccc(NS(C)(=O)=O)cc2Cl)c([N+](=O)[O-])cc1OC	ZINC000027999078	563054312	/nfs/dbraw/zinc/05/43/12/563054312.db2.gz	BFQXMYQWQDBSLL-UHFFFAOYSA-N	1	1	487.962	3.190	1	5		JGBFMO
C[N@@H+](CCCCOc1ccc([N+](=O)[O-])cc1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000049015719	563197325	/nfs/dbraw/zinc/19/73/25/563197325.db2.gz	BSIDSFHFIPTNPX-JOCHJYFZSA-N	1	1	461.469	3.143	1	5		JGBFMO
Cc1ccc(CNC(=O)[C@@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)o1	ZINC000059837324	563209337	/nfs/dbraw/zinc/20/93/37/563209337.db2.gz	MRBINCMUBDCBPR-RCZVLFRGSA-N	1	1	460.490	3.418	3	5		JGBFMO
C[N@@H+](CCCCOc1ccccc1[N+](=O)[O-])C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000049125736	563202960	/nfs/dbraw/zinc/20/29/60/563202960.db2.gz	IZRVPXUUCNNJMO-QFIPXVFZSA-N	1	1	461.469	3.143	1	5		JGBFMO
C[N@@H+](CCCCOc1ccc([N+](=O)[O-])cc1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000049015723	563197314	/nfs/dbraw/zinc/19/73/14/563197314.db2.gz	BSIDSFHFIPTNPX-QFIPXVFZSA-N	1	1	461.469	3.143	1	5		JGBFMO
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@H](O)C[NH+]1CCN(Cc2ccc([N+](=O)[O-])cc2)CC1	ZINC000040422174	563141793	/nfs/dbraw/zinc/14/17/93/563141793.db2.gz	SWAFAHTWHTUDKB-BJKOFHAPSA-N	1	1	484.597	3.209	1	5		JGBFMO
C[N@@H+](CCCCOc1cccc([N+](=O)[O-])c1)C[C@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000049016946	563197435	/nfs/dbraw/zinc/19/74/35/563197435.db2.gz	BJHATVOJVIMORR-QFIPXVFZSA-N	1	1	461.469	3.143	1	5		JGBFMO
Cc1ccc(CNC(=O)[C@]23C[N@@H+](Cc4ccccc4)C[C@@H]2C(c2ccc([N+](=O)[O-])cc2)=NO3)o1	ZINC000059837325	563209287	/nfs/dbraw/zinc/20/92/87/563209287.db2.gz	MRBINCMUBDCBPR-RDGATRHJSA-N	1	1	460.490	3.418	3	5		JGBFMO
C[N+](C)(C)CCCN1C(=O)[C@H]2[C@@H]3CCCN3[C@@H](c3ncc(-c4ccc(Cl)s4)o3)[C@H]2C1=O	ZINC000095920597	717140587	/nfs/dbraw/zinc/14/05/87/717140587.db2.gz	AYOZEWNCAPQIAE-ZQEOTTOMSA-N	1	1	464.011	3.273	1	5	in-vitro	JGBFMO
COc1ccc2nccc([C@@H](O)CN3CCC([NH2+]Cc4nc5cccc([N+](=O)[O-])c5[nH]4)CC3)c2c1	ZINC000045321861	563188316	/nfs/dbraw/zinc/18/83/16/563188316.db2.gz	UXOTUGSCTQPLMV-QHCPKHFHSA-N	1	1	476.537	3.316	1	5		JGBFMO
COc1cc(Cc2c[nH+]c(N)nc2N)cc(OC)c1OCCCNc1ccc([N+](=O)[O-])cc1	ZINC000005543186	562934115	/nfs/dbraw/zinc/93/41/15/562934115.db2.gz	CNCZXJNXDKNYKA-UHFFFAOYSA-N	1	1	454.487	3.038	1	5		JGBFMO
CC[NH+](CC)CCNCCn1c(=O)c2cc(OC)c(OC)cc2c2cnc3cc4c(cc3c21)OCO4	ZINC000043120014	563167366	/nfs/dbraw/zinc/16/73/66/563167366.db2.gz	IFMWKPXGLNKXBK-UHFFFAOYSA-N	1	1	492.576	3.380	1	5		JGBFMO
O=[N+]([O-])c1ccc(S(=O)(=O)N(CCC[NH+]2CCN(c3ccccc3)CC2)CC2CC2)cc1	ZINC000045370151	563193696	/nfs/dbraw/zinc/19/36/96/563193696.db2.gz	TYVAAESJXOVBND-UHFFFAOYSA-N	1	1	458.584	3.208	1	5		JGBFMO
C[N@@H+](CCCCOc1cccc([N+](=O)[O-])c1)C[C@@](O)(Cn1cncn1)c1ccc(F)cc1F	ZINC000049016942	563197372	/nfs/dbraw/zinc/19/73/72/563197372.db2.gz	BJHATVOJVIMORR-JOCHJYFZSA-N	1	1	461.469	3.143	1	5		JGBFMO