smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[C@H](CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1)[NH+]1CCN(c2cccc3c2OCCO3)CC1	ZINC000013643813	561722416	/nfs/dbraw/zinc/72/24/16/561722416.db2.gz	XDMSCJBUSTWQPT-HXUWFJFHSA-N	1	2	503.559	3.619	1	5		KHBFLO
C[C@@H](CN(C(=O)c1ccc([N+](=O)[O-])cc1)c1ccccn1)[NH+]1CCN(c2cccc3c2OCCO3)CC1	ZINC000013643824	561722408	/nfs/dbraw/zinc/72/24/08/561722408.db2.gz	XDMSCJBUSTWQPT-FQEVSTJZSA-N	1	2	503.559	3.619	1	5		KHBFLO
CN(C(=O)[C@H](Cc1ccc([C@@H]([NH3+])NN)cc1)NS(=O)(=O)c1ccc2cc3ccccc3cc2c1)C1CCCC1	ZINC000025996366	561765035	/nfs/dbraw/zinc/76/50/35/561765035.db2.gz	VHEBKCZPCCYFHX-VMPREFPWSA-N	1	2	545.709	3.704	1	5		KHBFLO
CN(C(=O)[C@H](Cc1ccc([C@H]([NH3+])NN)cc1)NS(=O)(=O)c1ccc2cc3ccccc3cc2c1)C1CCCC1	ZINC000025996373	561765049	/nfs/dbraw/zinc/76/50/49/561765049.db2.gz	VHEBKCZPCCYFHX-URLMMPGGSA-N	1	2	545.709	3.704	1	5		KHBFLO
Cc1cc2nc(C[NH+](C)C)[nH]c(=O)c2cc1CN(C)c1ccc(C(=O)NCc2cccc([N+](=O)[O-])c2)c(F)c1	ZINC000027747688	561883101	/nfs/dbraw/zinc/88/31/01/561883101.db2.gz	PIJPGQUAFGYGMW-UHFFFAOYSA-N	1	2	532.576	3.907	1	5		KHBFLO
CC(=O)N(Cc1ccccc1[N+](=O)[O-])C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCN(c2ccccc2)CC1	ZINC000027853350	561886219	/nfs/dbraw/zinc/88/62/19/561886219.db2.gz	FQKOMYRVAJEDBJ-HHHXNRCGSA-N	1	2	568.678	3.974	1	5		KHBFLO
CC(=O)N(Cc1ccccc1[N+](=O)[O-])C[C@H](Cc1c[nH]c2ccccc12)NC(=O)C[NH+]1CCN(c2ccccc2)CC1	ZINC000027853358	561886186	/nfs/dbraw/zinc/88/61/86/561886186.db2.gz	FQKOMYRVAJEDBJ-MHZLTWQESA-N	1	2	568.678	3.974	1	5		KHBFLO
O=C(Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)c1ccccc1[N+](=O)[O-]	ZINC000028713073	561953777	/nfs/dbraw/zinc/95/37/77/561953777.db2.gz	VDJMLFCOCKKSFT-NDEPHWFRSA-N	1	2	581.555	3.566	1	5		KHBFLO
O=C(Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)c1ccccc1[N+](=O)[O-]	ZINC000028713074	561953752	/nfs/dbraw/zinc/95/37/52/561953752.db2.gz	VDJMLFCOCKKSFT-MUUNZHRXSA-N	1	2	581.555	3.566	1	5		KHBFLO
O=C(Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)c1ccc([N+](=O)[O-])cc1	ZINC000028713075	561953771	/nfs/dbraw/zinc/95/37/71/561953771.db2.gz	YWIPTMFSINJUNZ-NDEPHWFRSA-N	1	2	581.555	3.566	1	5		KHBFLO
O=C(Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1)c1ccc([N+](=O)[O-])cc1	ZINC000028713076	561953735	/nfs/dbraw/zinc/95/37/35/561953735.db2.gz	YWIPTMFSINJUNZ-MUUNZHRXSA-N	1	2	581.555	3.566	1	5		KHBFLO
COC(OC)[C@]1(C)Oc2ccc([N+](=O)[O-])cc2[C@@H](N(Cc2[nH]cc[nH+]2)c2ccc(Br)cc2)[C@@H]1O	ZINC000029398346	562019113	/nfs/dbraw/zinc/01/91/13/562019113.db2.gz	JFFOXJFVRJVPMX-FUPPJEDESA-N	1	2	533.379	3.959	1	5		KHBFLO
Cc1cc2c(c(-c3cccc([N+](=O)[O-])c3)nnc2NCCC[NH+]2CCN(C(=O)c3cncs3)CC2)n1C	ZINC000049067906	562663987	/nfs/dbraw/zinc/66/39/87/562663987.db2.gz	UPBAPPIVPZDTMO-UHFFFAOYSA-N	1	2	520.619	3.568	1	5		KHBFLO
O=C(/C=C/c1ccccc1)NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	ZINC000049680067	562669098	/nfs/dbraw/zinc/66/90/98/562669098.db2.gz	BSYPZQNFVRYLRT-LNLBBOMNSA-N	1	2	549.559	3.804	1	5		KHBFLO
O=C(/C=C/c1ccc2c(c1)OCO2)NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	ZINC000049694713	562669636	/nfs/dbraw/zinc/66/96/36/562669636.db2.gz	NQJPIHUIGJMBPH-JSYMXFIJSA-N	1	2	593.568	3.533	1	5		KHBFLO
O=C(NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1)c1ccc(Br)o1	ZINC000049694987	562670039	/nfs/dbraw/zinc/67/00/39/562670039.db2.gz	KNEGXKFANICKGK-KRWDZBQOSA-N	1	2	592.378	3.760	1	5		KHBFLO
O=C(CCCc1cn(-c2ccc([N+](=O)[O-])cc2)nn1)NCC[NH+]1CCN(c2cccc(Cl)c2Cl)CC1	ZINC000049708506	562670957	/nfs/dbraw/zinc/67/09/57/562670957.db2.gz	GILOZXFAZWREAL-UHFFFAOYSA-N	1	2	532.432	3.743	1	5		KHBFLO
O=C(/C=C/c1ccc(F)cc1)NC[C@H]1CN(c2ccc(N3CC[NH+](Cc4ccc([N+](=O)[O-])o4)CC3)c(F)c2)C(=O)O1	ZINC000049722610	562672277	/nfs/dbraw/zinc/67/22/77/562672277.db2.gz	XPNOKNFAAQWZDB-BSQRELMASA-N	1	2	567.549	3.943	1	5		KHBFLO
O=C(c1cnccn1)N1CC[NH+](CCCNc2nnc(-c3cccc([N+](=O)[O-])c3)c3c2cc2ccccn23)CC1	ZINC000049781289	562682887	/nfs/dbraw/zinc/68/28/87/562682887.db2.gz	SVEKBOWUZRSCKC-UHFFFAOYSA-N	1	2	537.584	3.508	1	5		KHBFLO
CCOC(=O)C1=C(C)NC(C[NH+]2CCN(c3ccccc3)CC2)=C(C(=O)OCC)[C@@H]1c1cccc([N+](=O)[O-])c1	ZINC000049783979	562683330	/nfs/dbraw/zinc/68/33/30/562683330.db2.gz	NBSLNZAATOXWOZ-AREMUKBSSA-N	1	2	534.613	3.758	1	5		KHBFLO
CCOC(=O)C1=C(C)NC(C[NH+]2CCN(c3ccccc3)CC2)=C(C(=O)OCC)[C@H]1c1cccc([N+](=O)[O-])c1	ZINC000049783980	562683351	/nfs/dbraw/zinc/68/33/51/562683351.db2.gz	NBSLNZAATOXWOZ-SANMLTNESA-N	1	2	534.613	3.758	1	5		KHBFLO
COc1cc(Cn2c3ccccc3c(=O)c3cc(NC(=O)CC[NH+]4CCOCC4)ccc32)cc(OC)c1	ZINC000064513359	562706395	/nfs/dbraw/zinc/70/63/95/562706395.db2.gz	HGFNMJAIFAVRKJ-UHFFFAOYSA-N	1	2	501.583	3.881	1	5		KHBFLO
C[N@H+]1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1	ZINC000064532059	562707405	/nfs/dbraw/zinc/70/74/05/562707405.db2.gz	KLSRELDSEJWOAS-UHFFFAOYSA-N	1	2	531.404	3.743	1	5		KHBFLO
C[N@@H+]1CCN(c2ccc(NCCNc3ccc([N+](=O)[O-])c(N)n3)nc2-c2ccc(Cl)cc2Cl)C(=O)C1	ZINC000064532059	562707404	/nfs/dbraw/zinc/70/74/04/562707404.db2.gz	KLSRELDSEJWOAS-UHFFFAOYSA-N	1	2	531.404	3.743	1	5		KHBFLO
COc1ccc([C@@H]2C[N@@H+](C)[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC	ZINC000064549654	562708081	/nfs/dbraw/zinc/70/80/81/562708081.db2.gz	QYUROEYAFJQVKH-NRAUDTLTSA-N	1	2	559.575	3.931	1	5		KHBFLO
COc1ccc([C@@H]2C[N@H+](C)[C@@]3(C(=O)Nc4ccc([N+](=O)[O-])cc43)[C@@]23Cc2cc(OC)c(OC)cc2C3=O)cc1OC	ZINC000064549654	562708080	/nfs/dbraw/zinc/70/80/80/562708080.db2.gz	QYUROEYAFJQVKH-NRAUDTLTSA-N	1	2	559.575	3.931	1	5		KHBFLO
O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1	ZINC000066251885	562714577	/nfs/dbraw/zinc/71/45/77/562714577.db2.gz	FCIKHHKIRCCKKR-RXJWUWLLSA-N	1	2	607.593	3.966	1	5		KHBFLO
O=C(/C=C/c1ccccc1[N+](=O)[O-])Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1	ZINC000066251886	562714556	/nfs/dbraw/zinc/71/45/56/562714556.db2.gz	FCIKHHKIRCCKKR-PJCMVOJSSA-N	1	2	607.593	3.966	1	5		KHBFLO
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1	ZINC000066251887	562714561	/nfs/dbraw/zinc/71/45/61/562714561.db2.gz	RDTRKHFIBJBHPW-UZGAGFRRSA-N	1	2	607.593	3.966	1	5		KHBFLO
O=C(/C=C/c1cccc([N+](=O)[O-])c1)Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1	ZINC000066251888	562714604	/nfs/dbraw/zinc/71/46/04/562714604.db2.gz	RDTRKHFIBJBHPW-OBBFJSJASA-N	1	2	607.593	3.966	1	5		KHBFLO
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CC[NH+](C[C@@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1	ZINC000066251889	562714568	/nfs/dbraw/zinc/71/45/68/562714568.db2.gz	XCDQBYAEXPDCHZ-RLDRVVDPSA-N	1	2	607.593	3.966	1	5		KHBFLO
O=C(/C=C/c1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CC[NH+](C[C@](O)(Cn3cncn3)c3ccc(F)cc3F)CC2)c(F)c1	ZINC000066251890	562714607	/nfs/dbraw/zinc/71/46/07/562714607.db2.gz	XCDQBYAEXPDCHZ-ZKBJDZFASA-N	1	2	607.593	3.966	1	5		KHBFLO
COc1ccc([N+](=O)[O-])cc1N1CC[NH+](CCN2C(=O)c3cc(I)ccc3[C@]2(O)c2ccccc2)CC1	ZINC000084462214	562743094	/nfs/dbraw/zinc/74/30/94/562743094.db2.gz	JPVIDVHVKGBTGA-HHHXNRCGSA-N	1	2	614.440	3.679	1	5		KHBFLO
COc1ccc([N+](=O)[O-])cc1N1CC[NH+](CCN2C(=O)c3cc(I)ccc3[C@@]2(O)c2ccccc2)CC1	ZINC000084462215	562743122	/nfs/dbraw/zinc/74/31/22/562743122.db2.gz	JPVIDVHVKGBTGA-MHZLTWQESA-N	1	2	614.440	3.679	1	5		KHBFLO
CN1CCC([NH+]2CCC(NC(=O)c3cc(-c4c(O)cc(O)cc4Oc4ccc([N+](=O)[O-])cc4)on3)CC2)CC1	ZINC000096940114	562804876	/nfs/dbraw/zinc/80/48/76/562804876.db2.gz	KTNWQBRXMASWOU-UHFFFAOYSA-N	1	2	537.573	3.742	1	5		KHBFLO
NNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(N2CCN(C(=S)Nc3ccnc4cc(Cl)ccc43)CC2)[nH+]1	ZINC000098083165	562805384	/nfs/dbraw/zinc/80/53/84/562805384.db2.gz	NZJUYGHYAVECRA-UHFFFAOYSA-N	1	2	552.024	3.530	1	5		KHBFLO
COC(=O)c1ccc([C@@H]2SCC(=O)N2c2ccc(N3CC[NH+](Cc4cccc([N+](=O)[O-])c4)CC3)cn2)c(OC)c1	ZINC000169335158	562859596	/nfs/dbraw/zinc/85/95/96/562859596.db2.gz	LIPPTJFBOBMXLK-MHZLTWQESA-N	1	2	563.636	3.886	1	5		KHBFLO
COC(=O)c1ccc([C@H]2SCC(=O)N2c2ccc(N3CC[NH+](Cc4cccc([N+](=O)[O-])c4)CC3)cn2)c(OC)c1	ZINC000169335159	562859628	/nfs/dbraw/zinc/85/96/28/562859628.db2.gz	LIPPTJFBOBMXLK-HHHXNRCGSA-N	1	2	563.636	3.886	1	5		KHBFLO
COc1cc([C@@H]2c3cc4c(cc3[C@@H]([NH2+]Cc3ccc([N+](=O)[O-])o3)[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC	ZINC000299824387	562883249	/nfs/dbraw/zinc/88/32/49/562883249.db2.gz	BEMGHBSHZMMEFL-AKEHSPCASA-N	1	2	538.509	3.708	1	5		KHBFLO
COCCN(C[C@H]1CCC[N@H+](C2Cc3ccccc3C2)C1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O	ZINC000473106830	562898281	/nfs/dbraw/zinc/89/82/81/562898281.db2.gz	XTNPQSRETUCLAG-IBGZPJMESA-N	1	2	504.587	3.817	1	5		KHBFLO
COCCN(C[C@H]1CCC[N@@H+](C2Cc3ccccc3C2)C1)C(=O)c1cc([N+](=O)[O-])c2cccnc2c1O	ZINC000473106830	562898280	/nfs/dbraw/zinc/89/82/80/562898280.db2.gz	XTNPQSRETUCLAG-IBGZPJMESA-N	1	2	504.587	3.817	1	5		KHBFLO
COc1c(NC(=O)C(=O)c2ccc(OCCN3CCOCC3)c3ccccc23)cc(C(C)(C)C)cc1NS(=O)(=O)C[N+]12CCN(CC1)CC2	ZINC000653718366	562908656	/nfs/dbraw/zinc/90/86/56/562908656.db2.gz	RNSCOCBEIXDIIF-UHFFFAOYSA-O	1	2	694.875	3.524	1	5		KHBFLO