smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
C[NH+](C)CCOc1cc(N2CC[NH+](C)CC2)c(Cl)cc1NC(=O)Nc1cnc(C#N)cn1	ZINC000014956199	563007667	/nfs/dbraw/zinc/00/76/67/563007667.db2.gz	VHYATNVHRQOGIX-UHFFFAOYSA-N	2	2	458.954	2.338	1	30		JEEFLP
O=C1Nc2cc(Br)ccc2/C1=C1/Nc2ccccc2/C1=[NH+]\OCC[NH+](CCO)CCO	ZINC000040430827	563143740	/nfs/dbraw/zinc/14/37/40/563143740.db2.gz	CYHDOETYGLKIAA-OQBIKMBDSA-N	2	2	487.354	2.245	1	30		JEEFLP
N#C[C@@H]1CCCN1C(=O)[C@@H]([NH3+])CC(=O)N1CC[NH+](C(c2ccc(F)cc2)c2ccc(F)cc2)CC1	ZINC000014949334	563006966	/nfs/dbraw/zinc/00/69/66/563006966.db2.gz	BLQSJTWUUQHVBT-GOTSBHOMSA-N	2	2	481.547	2.430	1	30		JEEFLP
COc1nc2c(CC[N@@H+]3CC[C@H]([NH2+]Cc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)ccnc2cc1F	ZINC000045302730	563186755	/nfs/dbraw/zinc/18/67/55/563186755.db2.gz	XXOKHJCIWLQCAX-RBBKRZOGSA-N	2	2	493.539	2.188	1	30		JEEFLP
COc1nc2c(CC[N@H+]3CC[C@H]([NH2+]Cc4cc(C#N)c5c(c4)OCCO5)[C@H](O)C3)ccnc2cc1F	ZINC000045302730	563186757	/nfs/dbraw/zinc/18/67/57/563186757.db2.gz	XXOKHJCIWLQCAX-RBBKRZOGSA-N	2	2	493.539	2.188	1	30		JEEFLP
COc1nc2c(CC[N@@H+]3CC[C@H]([NH2+]Cc4cc5c(c(C#N)c4)OCC5)[C@H](O)C3)ccnc2cc1F	ZINC000045162479	563172920	/nfs/dbraw/zinc/17/29/20/563172920.db2.gz	JXJGYIRCWINEBP-JTHBVZDNSA-N	2	2	477.540	2.352	1	30		JEEFLP
COc1nc2c(CC[N@H+]3CC[C@H]([NH2+]Cc4cc5c(c(C#N)c4)OCC5)[C@H](O)C3)ccnc2cc1F	ZINC000045162479	563172922	/nfs/dbraw/zinc/17/29/22/563172922.db2.gz	JXJGYIRCWINEBP-JTHBVZDNSA-N	2	2	477.540	2.352	1	30		JEEFLP
COc1nc2c(CC[N@@H+]3CC[C@@H]([NH2+]Cc4cc5c(c(C#N)c4)OCC5)[C@@H](O)C3)ccnc2cc1F	ZINC000059686597	563209134	/nfs/dbraw/zinc/20/91/34/563209134.db2.gz	JXJGYIRCWINEBP-GGAORHGYSA-N	2	2	477.540	2.352	1	30		JEEFLP
COc1nc2c(CC[N@H+]3CC[C@@H]([NH2+]Cc4cc5c(c(C#N)c4)OCC5)[C@@H](O)C3)ccnc2cc1F	ZINC000059686597	563209135	/nfs/dbraw/zinc/20/91/35/563209135.db2.gz	JXJGYIRCWINEBP-GGAORHGYSA-N	2	2	477.540	2.352	1	30		JEEFLP
C(=Cc1ccc(C=NNC2=[NH+]CCCN2)cc1)c1cn2cc(C=NNC3=[NH+]CCCN3)ccc2n1	ZINC000027431234	563044160	/nfs/dbraw/zinc/04/41/60/563044160.db2.gz	RJEAJUMXGUCUQP-YXKXAEQCSA-N	2	2	468.569	2.050	1	30		JEEFLP
c1ccc2cc3c(cc2c1)[C@H](CN=NC1=[NH+]CCN1)c1ccccc1[C@H]3CN=NC1=[NH+]CCN1	ZINC000027561185	563046939	/nfs/dbraw/zinc/04/69/39/563046939.db2.gz	VGBDOGCCIBLXKL-OZXDELKGSA-N	2	2	450.550	2.486	1	30		JEEFLP
N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@H]2CCN(C(=O)c3cncc(Br)c3)C2=O)cc1	ZINC000040979490	563162367	/nfs/dbraw/zinc/16/23/67/563162367.db2.gz	UMNUGEIXQBLVCO-FQEVSTJZSA-N	2	2	479.338	2.491	1	30		JEEFLP
O=C(CCCCC(=O)NCCC[NH2+]CCC[NH2+]CCC[NH2+]CCC[NH2+]CC1CCCCCC1)NO	ZINC000013674140	562982929	/nfs/dbraw/zinc/98/29/29/562982929.db2.gz	LTUCABLKLKEKNP-UHFFFAOYSA-N	4	2	498.757	2.058	1	30		JEEFLP
c1ccc2cc3c(cc2c1)[C@@H](CN=NC1=[NH+]CCN1)c1ccccc1[C@@H]3CN=NC1=[NH+]CCN1	ZINC000027561190	563046898	/nfs/dbraw/zinc/04/68/98/563046898.db2.gz	VGBDOGCCIBLXKL-MVIYOYIKSA-N	2	2	450.550	2.486	1	30		JEEFLP
COc1ccc2ncc(F)c(CC[N@@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4cc(C#N)c5c(c4)OCCO5)C3)c2n1	ZINC000045231246	563181342	/nfs/dbraw/zinc/18/13/42/563181342.db2.gz	VVJICEFEIGKXFC-PGRDOPGGSA-N	2	2	493.539	2.045	1	30		JEEFLP
COc1ccc2ncc(F)c(CC[N@H+]3C[C@@H](O)[C@@H](C[NH2+]Cc4cc(C#N)c5c(c4)OCCO5)C3)c2n1	ZINC000045231246	563181343	/nfs/dbraw/zinc/18/13/43/563181343.db2.gz	VVJICEFEIGKXFC-PGRDOPGGSA-N	2	2	493.539	2.045	1	30		JEEFLP
c1ccc2cc3c(cc2c1)[C@H](CN=NC1=[NH+]CCN1)c1ccccc1[C@@H]3CN=NC1=[NH+]CCN1	ZINC000027561187	563046920	/nfs/dbraw/zinc/04/69/20/563046920.db2.gz	VGBDOGCCIBLXKL-WMXIRLPISA-N	2	2	450.550	2.486	1	30		JEEFLP
N#Cc1ccc(Cn2c[nH+]cc2CN(CCN2CC[NH2+]CC2)[C@H]2CCN(Cc3ccccc3)C2=O)cc1	ZINC000040974056	563161644	/nfs/dbraw/zinc/16/16/44/563161644.db2.gz	HICPZJOPGHLRGA-NDEPHWFRSA-N	2	2	497.647	2.311	1	30		JEEFLP
N#Cc1ccc(Cn2c[nH+]cc2C[NH2+][C@@H]2CCN(C(=O)c3cncc(Br)c3)C2=O)cc1	ZINC000034000606	563111638	/nfs/dbraw/zinc/11/16/38/563111638.db2.gz	UMNUGEIXQBLVCO-HXUWFJFHSA-N	2	2	479.338	2.491	1	30		JEEFLP
COc1ccc2ncc(C#N)c(CC[NH+]3CCC([NH2+]Cc4cnc5c(c4)OCCO5)CC3)c2n1	ZINC000045168214	563173566	/nfs/dbraw/zinc/17/35/66/563173566.db2.gz	YFDNZCOLQRSXSW-UHFFFAOYSA-N	2	2	460.538	2.473	1	30		JEEFLP