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(CSc2nc3cc(Cl)c(F)cc3[nH]2)cc1	ZINC000000166351	201443534	/nfs/dbraw/zinc/44/35/34/201443534.db2.gz	IIXXZSJNEKUZON-UHFFFAOYSA-N	0	1	337.763	4.556	50	5		EJBAMN
Cc1nc(C)c(-c2csc(Nc3ccccc3[N+](=O)[O-])n2)s1	ZINC000005065331	563994119	/nfs/dbraw/zinc/99/41/19/563994119.db2.gz	WIYUWKYYPIOXMJ-UHFFFAOYSA-N	0	1	332.410	4.535	50	5		EJBAMN
Cc1ccc(Sc2ccc(CN3CCCC3)cc2[N+](=O)[O-])cc1	ZINC000001406219	564065210	/nfs/dbraw/zinc/06/52/10/564065210.db2.gz	DKEZYKPYNGDETM-UHFFFAOYSA-N	0	1	328.437	4.650	50	5		EJBAMN
Cc1[nH]c(SCc2csc([N+](=O)[O-])c2)nc1Cc1ccccc1	ZINC000084052216	564065950	/nfs/dbraw/zinc/06/59/50/564065950.db2.gz	ORYJHFLFWYYDQN-UHFFFAOYSA-N	0	1	345.449	4.571	50	5		EJBAMN
O=[N+]([O-])c1ccccc1CN[C@H](Cc1ccccc1)c1ccccc1	ZINC000023634182	201372779	/nfs/dbraw/zinc/37/27/79/201372779.db2.gz	TXXPHWMGKXGHGL-HXUWFJFHSA-N	0	1	332.403	4.668	50	5		EJBAMN
CC(C)=CCc1cc2c3oc4cc(O)ccc4c3c(=O)oc2cc1O	ZINC000000899902	563365968	/nfs/dbraw/zinc/36/59/68/563365968.db2.gz	YABIJLLNNFURIJ-UHFFFAOYSA-N	0	1	336.343	4.612	50	5	endogenous,in-man	EJBAMN
CCOC(=O)[C@H]1CCCCN1Cc1c2ccccc2cc2ccccc21	ZINC000004987349	563517823	/nfs/dbraw/zinc/51/78/23/563517823.db2.gz	ZDIZOZCYVOUPAU-JOCHJYFZSA-N	0	1	347.458	4.911	50	5		EJBAMN
O=[N+]([O-])c1cc(CN2CCC[C@H]2Cc2ccccc2Cl)cs1	ZINC000084502443	564068336	/nfs/dbraw/zinc/06/83/36/564068336.db2.gz	RHFABOQKNRUPDE-AWEZNQCLSA-N	0	1	336.844	4.517	50	5		EJBAMN
Cc1ccc2nc(-c3cc4c(ccc5ccccc54)oc3=O)[nH]c2c1	ZINC000008017423	564162182	/nfs/dbraw/zinc/16/21/82/564162182.db2.gz	VDMIXQJSKIUXRK-UHFFFAOYSA-N	0	1	326.355	4.798	50	5		EJBAMN
CCOC(=O)[C@@H]1CCCCN1Cc1c2ccccc2cc2ccccc21	ZINC000004987345	563517900	/nfs/dbraw/zinc/51/79/00/563517900.db2.gz	ZDIZOZCYVOUPAU-QFIPXVFZSA-N	0	1	347.458	4.911	50	5		EJBAMN
Cc1ccc(-c2n[nH]c(S[C@@H](C)c3cccc([N+](=O)[O-])c3)n2)cc1	ZINC000007455695	564108620	/nfs/dbraw/zinc/10/86/20/564108620.db2.gz	FFTAAKOBZBWRAO-LBPRGKRZSA-N	0	1	340.408	4.542	50	5		EJBAMN
O=[N+]([O-])c1cc(CN2CCC(c3cc4ccccc4[nH]3)CC2)cs1	ZINC000058356194	564158841	/nfs/dbraw/zinc/15/88/41/564158841.db2.gz	FANYXAQBSSRBEW-UHFFFAOYSA-N	0	1	341.436	4.517	50	5		EJBAMN
Cc1ccc(C(c2ccc(C)o2)c2cc(C)cc([N+](=O)[O-])c2O)o1	ZINC000019733258	212058473	/nfs/dbraw/zinc/05/84/73/212058473.db2.gz	GMEXVTITDABLEK-UHFFFAOYSA-N	0	1	327.336	4.592	50	5	aggregator	EJBAMN
Cc1cc(NCCNc2ccccc2)c2ccc3ccccc3c2n1	ZINC000005796824	564052209	/nfs/dbraw/zinc/05/22/09/564052209.db2.gz	SEIZLVYTZCMYKC-UHFFFAOYSA-N	0	1	327.431	4.642	50	5		EJBAMN
Cc1ccc(C(c2ccc(C)o2)c2cc([N+](=O)[O-])cc(C)c2O)o1	ZINC000019733030	212058064	/nfs/dbraw/zinc/05/80/64/212058064.db2.gz	JIDFKSDQIXMXLT-UHFFFAOYSA-N	0	1	327.336	4.592	50	5		EJBAMN
O=[N+]([O-])c1cc(C[N@H+]2CCC[C@@H]2Cc2ccccc2Cl)cs1	ZINC000064249710	564085647	/nfs/dbraw/zinc/08/56/47/564085647.db2.gz	RHFABOQKNRUPDE-CQSZACIVSA-N	0	1	336.844	4.517	50	5		EJBAMN
O=[N+]([O-])c1cc(CN2CCC[C@@H]2Cc2ccccc2Cl)cs1	ZINC000064249710	564085648	/nfs/dbraw/zinc/08/56/48/564085648.db2.gz	RHFABOQKNRUPDE-CQSZACIVSA-N	0	1	336.844	4.517	50	5		EJBAMN
O=[N+]([O-])c1ccccc1CNC1(c2ccc(Cl)cc2)CCCC1	ZINC000058329857	564158645	/nfs/dbraw/zinc/15/86/45/564158645.db2.gz	PXPAHHDDNFYHFK-UHFFFAOYSA-N	0	1	330.815	4.807	50	5		EJBAMN
O=[N+]([O-])c1cc(CN2CCCC2)ccc1Sc1ccc(Cl)cc1	ZINC000001406212	201506651	/nfs/dbraw/zinc/50/66/51/201506651.db2.gz	RTVDPQBHFPOHDW-UHFFFAOYSA-N	0	1	348.855	4.995	50	5		EJBAMN
O=[N+]([O-])c1ccccc1CN[C@@H](Cc1ccccc1)c1ccccc1	ZINC000023634181	563988086	/nfs/dbraw/zinc/98/80/86/563988086.db2.gz	TXXPHWMGKXGHGL-FQEVSTJZSA-N	0	1	332.403	4.668	50	5		EJBAMN
CN(Cc1ccc(F)cc1)Cc1cc(=O)oc2ccc3ccccc3c12	ZINC000057553162	564154931	/nfs/dbraw/zinc/15/49/31/564154931.db2.gz	GPWSGGWYYHQEEY-UHFFFAOYSA-N	0	1	347.389	4.717	50	5		EJBAMN
Cc1ccc(-c2n[nH]c(S[C@H](C)c3cccc([N+](=O)[O-])c3)n2)cc1	ZINC000007455703	564108639	/nfs/dbraw/zinc/10/86/39/564108639.db2.gz	FFTAAKOBZBWRAO-GFCCVEGCSA-N	0	1	340.408	4.542	50	5		EJBAMN
O=[N+]([O-])c1ccccc1/C=C/CN1CC=C(c2ccc(F)cc2)CC1	ZINC000004985430	210349184	/nfs/dbraw/zinc/34/91/84/210349184.db2.gz	DBLYOLDMIPAFHM-HWKANZROSA-N	0	1	338.382	4.536	50	5		EJBAMN