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)N1C(=O)[C@H](C)[C@H]2[C@H]1CCN2C(=O)[C@@H]1CCCN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000013471528	562965556	/nfs/dbraw/zinc/96/55/56/562965556.db2.gz	LSQKZFCGJPYDOK-QTXLCTLRSA-N	0	0	464.500	0.742	1	5		JCBFRN
Nc1nc2c(c(=O)n(CC3CC3)c(=O)n2CC2CC2)n1S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000013734433	562985716	/nfs/dbraw/zinc/98/57/16/562985716.db2.gz	YAZXYHMZIMSXGE-UHFFFAOYSA-N	0	0	460.472	0.907	1	5		JCBFRN
COc1cc(COC(=O)OC[C@H]2O[C@@H](n3cc(F)c(=O)[nH]c3=O)C[C@@H]2O)c([N+](=O)[O-])cc1OC	ZINC000026484432	563028337	/nfs/dbraw/zinc/02/83/37/563028337.db2.gz	OEGWLNCAGBRGCH-APHBMKBZSA-N	0	0	485.377	0.603	1	5		JCBFRN
CN(C)c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1	ZINC000028875716	563084398	/nfs/dbraw/zinc/08/43/98/563084398.db2.gz	NAQYYVSISXTIOX-SCFUHWHPSA-N	0	0	462.488	0.704	1	5		JCBFRN
O=[N+]([O-])c1ccc(CSc2nc(NCCO)nc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)cc1	ZINC000028875771	563084376	/nfs/dbraw/zinc/08/43/76/563084376.db2.gz	LIOBGQAEUPIESD-SCFUHWHPSA-N	0	0	478.487	0.043	1	5		JCBFRN
CC(=O)Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(SCc2ccc([N+](=O)[O-])cc2)n1	ZINC000028875808	563084397	/nfs/dbraw/zinc/08/43/97/563084397.db2.gz	IVUWPLYIYUCASG-SCFUHWHPSA-N	0	0	476.471	0.597	1	5		JCBFRN
O=C1NC(=O)c2c1c1c3ccccc3n3c1c1c(ccc(O)c21)O[C@]31O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000029124005	563094337	/nfs/dbraw/zinc/09/43/37/563094337.db2.gz	KXEGFJWWRULGOX-HSYQWOAOSA-N	0	0	478.413	0.013	1	5		JCBFRN
CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccccc1[N+](=O)[O-])n1ccc(=O)[nH]c1=O	ZINC000029127581	563095775	/nfs/dbraw/zinc/09/57/75/563095775.db2.gz	BDMTZGNXGSQARQ-IBGZPJMESA-N	0	0	476.467	0.978	1	5		JCBFRN
CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccccc1[N+](=O)[O-])n1ccc(=O)[nH]c1=O	ZINC000029127582	563095808	/nfs/dbraw/zinc/09/58/08/563095808.db2.gz	BDMTZGNXGSQARQ-LJQANCHMSA-N	0	0	476.467	0.978	1	5		JCBFRN
CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1c(=O)cc[nH]c1=O	ZINC000029127626	563095780	/nfs/dbraw/zinc/09/57/80/563095780.db2.gz	RLEFPRNWTGEQMS-IBGZPJMESA-N	0	0	476.467	0.978	1	5		JCBFRN
CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1c(=O)cc[nH]c1=O	ZINC000029127627	563095745	/nfs/dbraw/zinc/09/57/45/563095745.db2.gz	RLEFPRNWTGEQMS-LJQANCHMSA-N	0	0	476.467	0.978	1	5		JCBFRN
CO[C@@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1ccc(=O)[nH]c1=O	ZINC000029127715	563095907	/nfs/dbraw/zinc/09/59/07/563095907.db2.gz	CYLCTVXKZWJDOM-IBGZPJMESA-N	0	0	476.467	0.978	1	5		JCBFRN
CO[C@H](CN(c1ccccc1CO)S(=O)(=O)c1ccc([N+](=O)[O-])cc1)n1ccc(=O)[nH]c1=O	ZINC000029127716	563095845	/nfs/dbraw/zinc/09/58/45/563095845.db2.gz	CYLCTVXKZWJDOM-LJQANCHMSA-N	0	0	476.467	0.978	1	5		JCBFRN
COc1cc2c(ccc3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)c(OC)c(OC)c32)cc1O	ZINC000033831906	560087927	/nfs/dbraw/zinc/08/79/27/560087927.db2.gz	HNMHZSRVQJZGPQ-PUIBNRJISA-N	0	0	462.451	0.903	1	5	biogenic,in-vitro	JCBFRN
Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2cccc([N+](=O)[O-])c2)c(=O)[nH]c1=O	ZINC000040423155	563142247	/nfs/dbraw/zinc/14/22/47/563142247.db2.gz	MLYKMCLAYHJYNN-UHFFFAOYSA-N	0	0	468.488	0.991	1	5		JCBFRN
Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2ccccc2[N+](=O)[O-])c(=O)[nH]c1=O	ZINC000040423893	563142534	/nfs/dbraw/zinc/14/25/34/563142534.db2.gz	XBBGODXRKBTABG-UHFFFAOYSA-N	0	0	468.488	0.991	1	5		JCBFRN
CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000040423995	563142635	/nfs/dbraw/zinc/14/26/35/563142635.db2.gz	QCYQKDURYATAFC-UHFFFAOYSA-N	0	0	472.451	0.822	1	5		JCBFRN
Nn1c(=O)c(Cc2ccc([N+](=O)[O-])cc2)nnc1SCC(=O)c1c([O-])[o+]nn1-c1ccccc1	ZINC000040873850	563151877	/nfs/dbraw/zinc/15/18/77/563151877.db2.gz	LUPRNWGPPHQMGN-UHFFFAOYSA-O	0	0	482.458	0.796	1	5		JCBFRN
CC1(C)O[C@@H]2[C@@H](Cn3cc(COc4ccc([N+](=O)[O-])cc4)nn3)O[C@@H](n3ccc(=O)[nH]c3=O)[C@@H]2O1	ZINC000040896651	563154038	/nfs/dbraw/zinc/15/40/38/563154038.db2.gz	GVDJNHGWTKFWRR-NXWXRZEISA-N	0	0	486.441	0.733	1	5		JCBFRN
COc1cc(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c3c(cc(C)oc3=O)c(OC)c2c1	ZINC000040918676	563156362	/nfs/dbraw/zinc/15/63/62/563156362.db2.gz	MLIAPYGFYBSVBC-FSFQXNNFSA-N	0	0	464.423	0.156	1	5		JCBFRN
CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000040950780	563159484	/nfs/dbraw/zinc/15/94/84/563159484.db2.gz	WHWTYOBQLQSPBD-UHFFFAOYSA-N	0	0	472.451	0.822	1	5		JCBFRN
CC(C)(C)C(=O)OCCN(Cn1ccc(=O)[nH]c1=O)S(=O)(=O)c1ccccc1[N+](=O)[O-]	ZINC000040951501	563159674	/nfs/dbraw/zinc/15/96/74/563159674.db2.gz	GVNOGXGSXOZVEI-UHFFFAOYSA-N	0	0	454.461	0.683	1	5		JCBFRN
Cc1cn(CN(CCOC(=O)C(C)(C)C)S(=O)(=O)c2ccc([N+](=O)[O-])cc2)c(=O)[nH]c1=O	ZINC000040951583	563159671	/nfs/dbraw/zinc/15/96/71/563159671.db2.gz	SCEDYORPPBWHRT-UHFFFAOYSA-N	0	0	468.488	0.991	1	5		JCBFRN
CC(C)(C)C(=O)OCCN(Cn1ccc(=O)[nH]c1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000040952279	563159873	/nfs/dbraw/zinc/15/98/73/563159873.db2.gz	NKAUREKHJLGHQF-UHFFFAOYSA-N	0	0	454.461	0.683	1	5		JCBFRN
CC(=O)NC[C@H]1CN(c2ccc(N3CCN(C(=O)Cn4cnc([N+](=O)[O-])c4)CC3)c(F)c2)C(=O)O1	ZINC000045290247	563184876	/nfs/dbraw/zinc/18/48/76/563184876.db2.gz	UKBCNIMCRCSDHP-INIZCTEOSA-N	0	0	489.464	0.741	1	5		JCBFRN
CC(C)(C)C(=O)OCCN(Cn1cc(F)c(=O)[nH]c1=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000045495417	563195560	/nfs/dbraw/zinc/19/55/60/563195560.db2.gz	COXGDMPORPRQPS-UHFFFAOYSA-N	0	0	472.451	0.822	1	5		JCBFRN
CC(C)(C)C(=O)OCCN(Cn1ccc(=O)[nH]c1=O)S(=O)(=O)c1cccc([N+](=O)[O-])c1	ZINC000045505778	563196393	/nfs/dbraw/zinc/19/63/93/563196393.db2.gz	CFKFDLPLUKOJIH-UHFFFAOYSA-N	0	0	454.461	0.683	1	5		JCBFRN
COC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)c1sccc1[N-]S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000048999016	563196780	/nfs/dbraw/zinc/19/67/80/563196780.db2.gz	XKXXVUHCTSXYKG-AWEZNQCLSA-N	0	0	498.543	0.992	1	5		JCBFRN
CN(c1ccsc1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-])S(=O)(=O)c1ccc([N+](=O)[O-])cc1	ZINC000049018614	563197509	/nfs/dbraw/zinc/19/75/09/563197509.db2.gz	PMOKEELODQXNRR-ZDUSSCGKSA-N	0	0	498.543	0.928	1	5		JCBFRN
Nc1ncnc2c1c1c(ncnc1SCc1ccc([N+](=O)[O-])cc1)n2[C@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049125967	563202987	/nfs/dbraw/zinc/20/29/87/563202987.db2.gz	RRQPBBIUAQIQTM-HAYILDEMSA-N	0	0	485.482	0.769	1	5		JCBFRN
Nc1ncnc2c1c1c(ncnc1SCc1ccc([N+](=O)[O-])cc1)n2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O	ZINC000049125970	563202958	/nfs/dbraw/zinc/20/29/58/563202958.db2.gz	RRQPBBIUAQIQTM-SGZGXEQCSA-N	0	0	485.482	0.769	1	5		JCBFRN
Cc1ccc2oc(=O)c3c(O)c4cccc(O[C@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)c4c4oc(=O)c1c2c43	ZINC000049802214	563204027	/nfs/dbraw/zinc/20/40/27/563204027.db2.gz	FQPJHDXZXSWIBS-KNZSQLMCSA-N	0	0	496.424	0.836	1	5		JCBFRN
O=C1c2cc3c(c4c2c(cc2ccc(O)cc24)N1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O)OCO3	ZINC000095909642	560059549	/nfs/dbraw/zinc/05/95/49/560059549.db2.gz	ZEHWNOZSFDSAQK-PTSOYHJLSA-N	0	0	457.391	0.119	1	5	biogenic,in-vitro	JCBFRN
COc1cccc2c1cc1c3c(cc4c(c32)OCO4)C(=O)N1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000095909643	291441792	/nfs/dbraw/zinc/44/17/92/291441792.db2.gz	JHWHNVLJKJBZMV-AUJACXKFSA-N	0	0	471.418	0.422	1	5	biogenic,in-vitro	JCBFRN
COc1cc2c(=O)oc3c(OC)c(O[C@H]4O[C@@H](C)[C@H](O)[C@@H](O)[C@H]4O)cc4c(=O)oc(c1O)c2c43	ZINC000095910766	291440009	/nfs/dbraw/zinc/44/00/09/291440009.db2.gz	PBBNQHBZSUCLLZ-WCXPVFQZSA-N	0	0	476.390	0.420	1	5	biogenic,in-vitro	JCBFRN
CC(=O)O[C@H](C)[C@](O)(C(=O)OCC1=CC[N+]2([O-])CC[C@@H](OC(=O)C=C(C)C)[C@@H]12)C(C)(C)O	ZINC000238761484	717162764	/nfs/dbraw/zinc/16/27/64/717162764.db2.gz	PGQYVTXXZSIJDM-YQERSSLESA-N	0	0	455.504	0.888	1	5		JCBFRN
CC(C)[C@]1(O)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC(=O)[C@@](O)(C(C)C)CC(=O)O[C@@H]1C)[C@@H]23	ZINC000238763254	717162747	/nfs/dbraw/zinc/16/27/47/717162747.db2.gz	WMWVZIISIACSEJ-FFEWMMMCSA-N	0	0	455.504	0.578	1	5		JCBFRN
CC[C@H](C)[C@]1(O)CC(=O)O[C@H](C)[C@@](O)(CC)C(=O)OCC2=CC[N+]3([O-])CC[C@@H](OC1=O)[C@@H]23	ZINC000238764008	717162997	/nfs/dbraw/zinc/16/29/97/717162997.db2.gz	XHLFIUZOZKSPNL-JMFFDUEGSA-N	0	0	455.504	0.722	1	5		JCBFRN
CC(C)[C@](O)(C(=O)O[C@H]1CC[N+]2([O-])CC=C(COC(=O)[C@](O)(C(C)C)[C@H](C)O)[C@H]12)[C@H](C)O	ZINC000238787050	717163533	/nfs/dbraw/zinc/16/35/33/717163533.db2.gz	JOXYCJBGFZZTJW-VHKAUHCGSA-N	0	0	459.536	0.004	1	5		JCBFRN
NC(=O)CNC(=O)[C@@H]1C[C@@]2(CC(c3cccc([N+](=O)[O-])c3)=NO2)CN1C(=O)c1ccccc1	ZINC000008691368	562954072	/nfs/dbraw/zinc/95/40/72/562954072.db2.gz	PAZXMUBZENDULJ-AVRDEDQJSA-N	0	0	451.439	0.974	3	5		JCBFRN
COc1ccc(C(=O)N2C[C@]3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1	ZINC000008691369	562954063	/nfs/dbraw/zinc/95/40/63/562954063.db2.gz	LXESIHXAHQMYGN-CVDCTZTESA-N	0	0	481.465	0.983	3	5		JCBFRN
COc1ccc(C(=O)N2C[C@@]3(CC(c4cccc([N+](=O)[O-])c4)=NO3)C[C@H]2C(=O)NCC(N)=O)cc1	ZINC000008691370	562954048	/nfs/dbraw/zinc/95/40/48/562954048.db2.gz	LXESIHXAHQMYGN-WMZHIEFXSA-N	0	0	481.465	0.983	3	5		JCBFRN
NC(=O)CNC(=O)[C@@H]1C[C@]2(CC(c3cccc([N+](=O)[O-])c3)=NO2)CN1C(=O)c1ccccc1	ZINC000013478195	562967296	/nfs/dbraw/zinc/96/72/96/562967296.db2.gz	PAZXMUBZENDULJ-PGRDOPGGSA-N	0	0	451.439	0.974	3	5		JCBFRN