smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C1NC(=O)c2c1c1c3cc(O)ccc3n(CCn3cc[nH+]c3)c1cc2-c1ccccc1	ZINC000045497876	581098159	/nfs/dbraw/zinc/09/81/59/581098159.db2.gz	ARBSTLGRZNKZRL-UHFFFAOYSA-N	1	2	422.444	3.947	1	0		HHAFLO
CCNC(=O)N1CCOc2cc(Oc3cc[nH+]c4cc(OC)c(OC)cc43)ccc21	ZINC000029134306	581095696	/nfs/dbraw/zinc/09/56/96/581095696.db2.gz	ZKVQZKJTCLSERL-UHFFFAOYSA-N	1	2	409.442	3.973	1	0		HHAFLO
COc1ccc2c(c1)[nH+]ccc2OCc1nnc2ccc(-c3cc(C)ns3)nn21	ZINC000045257040	581097446	/nfs/dbraw/zinc/09/74/46/581097446.db2.gz	DQDNVYJAOVRUOQ-UHFFFAOYSA-N	1	2	404.455	3.692	1	0		HHAFLO
c1cc(-c2cnn3cc(-c4cccc(OCC[NH+]5CCOCC5)c4)cnc23)cs1	ZINC000013819809	581093207	/nfs/dbraw/zinc/09/32/07/581093207.db2.gz	RIWXRSABMFAFHZ-UHFFFAOYSA-N	1	2	406.511	3.836	1	0		HHAFLO
O=C(/C=C/c1ccccc1)N1CCCC[NH2+][C@H](c2ccccc2)CC(=O)NCCC1	ZINC000014652469	560224015	/nfs/dbraw/zinc/22/40/15/560224015.db2.gz	OROFOUPCOTVAJQ-NSFRLNINSA-N	1	2	405.542	3.550	1	0	in-vitro	HHAFLO
O=S(=O)(c1cccc2ccccc21)N1CCN(Cc2c[nH+]c[nH]2)c2ccccc2C1	ZINC000013803047	581102225	/nfs/dbraw/zinc/10/22/25/581102225.db2.gz	QLYIRHSAPZHVEX-UHFFFAOYSA-N	1	2	418.522	3.774	1	0		HHAFLO
O=S(=O)(c1cccc2ccccc21)N1CCN(Cc2c[nH]c[nH+]2)c2ccccc2C1	ZINC000013803047	581102226	/nfs/dbraw/zinc/10/22/26/581102226.db2.gz	QLYIRHSAPZHVEX-UHFFFAOYSA-N	1	2	418.522	3.774	1	0		HHAFLO
C[C@H](c1ccncc1)[N@@H+]1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H](C)C1	ZINC000169370780	581094929	/nfs/dbraw/zinc/09/49/29/581094929.db2.gz	DITLQKIQKDAIBV-QZTJIDSGSA-N	1	2	401.576	3.835	1	0		HHAFLO
C[C@H](c1ccncc1)[N@H+]1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H](C)C1	ZINC000169370780	581094930	/nfs/dbraw/zinc/09/49/30/581094930.db2.gz	DITLQKIQKDAIBV-QZTJIDSGSA-N	1	2	401.576	3.835	1	0		HHAFLO
CC(=O)N1Cc2nnc(C3CCN(c4cccc[nH+]4)CC3)n2-c2ccc(Cl)cc2C1	ZINC000003986524	132269538	/nfs/dbraw/zinc/26/95/38/132269538.db2.gz	QWHITGKBRLEYSC-UHFFFAOYSA-N	1	2	422.920	3.562	1	0		HHAFLO
CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@@H](c4ccccc4)C3)cc21	ZINC000005834197	534953577	/nfs/dbraw/zinc/95/35/77/534953577.db2.gz	HBHYKGASTKIKEH-LJQANCHMSA-N	1	2	423.488	3.745	1	0		HHAFLO
Brc1cccc(Nc2ncnc3cnc(NCCc4c[nH]c[nH+]4)cc32)c1	ZINC000003815071	581092114	/nfs/dbraw/zinc/09/21/14/581092114.db2.gz	JKSUBOCXWXIPAH-UHFFFAOYSA-N	1	2	410.279	3.909	1	0		HHAFLO
Brc1cccc(Nc2ncnc3cnc(NCCc4c[nH+]c[nH]4)cc32)c1	ZINC000003815071	581092115	/nfs/dbraw/zinc/09/21/15/581092115.db2.gz	JKSUBOCXWXIPAH-UHFFFAOYSA-N	1	2	410.279	3.909	1	0		HHAFLO
Brc1cccc(Nc2ncnc3cc(NCCc4c[nH]c[nH+]4)ncc32)c1	ZINC000003815076	581092239	/nfs/dbraw/zinc/09/22/39/581092239.db2.gz	PFJRPGGNJFXXDJ-UHFFFAOYSA-N	1	2	410.279	3.909	1	0		HHAFLO
Brc1cccc(Nc2ncnc3cc(NCCc4c[nH+]c[nH]4)ncc32)c1	ZINC000003815076	581092240	/nfs/dbraw/zinc/09/22/40/581092240.db2.gz	PFJRPGGNJFXXDJ-UHFFFAOYSA-N	1	2	410.279	3.909	1	0		HHAFLO
c1cc(-c2cnn3cc(-c4ccc(OCC[NH+]5CCOCC5)cc4)cnc23)cs1	ZINC000013819805	581093016	/nfs/dbraw/zinc/09/30/16/581093016.db2.gz	YUAOWJBCURIMGN-UHFFFAOYSA-N	1	2	406.511	3.836	1	0		HHAFLO
O=C(/C=C\c1ccccc1)N1CCCC[NH2+][C@@H](c2ccccc2)CC(=O)NCCC1	ZINC000014652482	291259966	/nfs/dbraw/zinc/25/99/66/291259966.db2.gz	OROFOUPCOTVAJQ-HVMBHNBBSA-N	1	2	405.542	3.550	1	0	biogenic,in-vitro	HHAFLO
COc1cc2[nH+]cn(-c3cc(OCc4cccs4)c(C(N)=O)s3)c2cc1OC	ZINC000040410620	581099383	/nfs/dbraw/zinc/09/93/83/581099383.db2.gz	UKFXNDDYHAHTEM-UHFFFAOYSA-N	1	2	415.496	3.844	1	0		HHAFLO
COc1cc2[nH+]cn(-c3cc(OCC4CCCC4)c(C(N)=O)s3)c2cc1OC	ZINC000040898999	581099448	/nfs/dbraw/zinc/09/94/48/581099448.db2.gz	VRMPQRSIIRANNY-UHFFFAOYSA-N	1	2	401.488	3.772	1	0		HHAFLO
COc1cc2[nH+]cn(-c3cc(OCc4ccsc4)c(C(N)=O)s3)c2cc1OC	ZINC000040935703	581099444	/nfs/dbraw/zinc/09/94/44/581099444.db2.gz	FSKPWMXAGUNAEU-UHFFFAOYSA-N	1	2	415.496	3.844	1	0		HHAFLO
COc1cc2c(cc1OC)C1=C[C@]3(O)CCC[N@H+]3C[C@@H]1c1cc(OC)c(OC)cc1-2	ZINC000005839261	291253549	/nfs/dbraw/zinc/25/35/49/291253549.db2.gz	KKOZIXJFGMEJCY-NTKDMRAZSA-N	1	2	409.482	3.667	1	0	biogenic,in-vitro	HHAFLO
COc1cc2c(cc1OC)C1=C[C@]3(O)CCC[N@@H+]3C[C@@H]1c1cc(OC)c(OC)cc1-2	ZINC000005839261	291253551	/nfs/dbraw/zinc/25/35/51/291253551.db2.gz	KKOZIXJFGMEJCY-NTKDMRAZSA-N	1	2	409.482	3.667	1	0	biogenic,in-vitro	HHAFLO
CC(C)(C)n1cc(C(=O)O)c(=O)c2cc(F)c(N3CC[NH2+][C@H](c4ccccc4)C3)cc21	ZINC000005834186	534953993	/nfs/dbraw/zinc/95/39/93/534953993.db2.gz	HBHYKGASTKIKEH-IBGZPJMESA-N	1	2	423.488	3.745	1	0		HHAFLO
C[C@@H](c1ccncc1)[N@@H+]1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H](C)C1	ZINC000040898465	581094859	/nfs/dbraw/zinc/09/48/59/581094859.db2.gz	DITLQKIQKDAIBV-MSOLQXFVSA-N	1	2	401.576	3.835	1	0		HHAFLO
C[C@@H](c1ccncc1)[N@H+]1CCN(S(=O)(=O)c2ccc(C(C)(C)C)cc2)[C@H](C)C1	ZINC000040898465	581094860	/nfs/dbraw/zinc/09/48/60/581094860.db2.gz	DITLQKIQKDAIBV-MSOLQXFVSA-N	1	2	401.576	3.835	1	0		HHAFLO
COc1ccc(F)cc1C(C)(C)C[C@@](O)(C[N@H+]1C[C@@H](C)C(=O)[C@@H](C)C1)C(F)(F)F	ZINC000034802045	581100285	/nfs/dbraw/zinc/10/02/85/581100285.db2.gz	FNAPHRONLYQVOG-LAPQFRIASA-N	1	2	419.459	3.952	1	0		HHAFLO
COc1ccc(F)cc1C(C)(C)C[C@@](O)(C[N@@H+]1C[C@@H](C)C(=O)[C@@H](C)C1)C(F)(F)F	ZINC000034802045	581100286	/nfs/dbraw/zinc/10/02/86/581100286.db2.gz	FNAPHRONLYQVOG-LAPQFRIASA-N	1	2	419.459	3.952	1	0		HHAFLO
COc1cc[nH+]cc1-n1ccc2cnc(Nc3cc(OC)c(OC)c(OC)c3)nc21	ZINC000036348577	581100299	/nfs/dbraw/zinc/10/02/99/581100299.db2.gz	SYHWFYZTLQDVEP-UHFFFAOYSA-N	1	2	407.430	3.594	1	0		HHAFLO
O=C(/C=C/c1ccccc1)N1CCCC[NH2+][C@@H](c2ccccc2)CC(=O)NCCC1	ZINC000014652472	291259958	/nfs/dbraw/zinc/25/99/58/291259958.db2.gz	OROFOUPCOTVAJQ-WOOPDLCSSA-N	1	2	405.542	3.550	1	0	biogenic,in-vitro	HHAFLO
COc1cc2[nH+]cn(-c3cc(OCCc4ccccc4)c(C(N)=O)s3)c2cc1OC	ZINC000040898996	581099430	/nfs/dbraw/zinc/09/94/30/581099430.db2.gz	WJXHPWZUPIMHJP-UHFFFAOYSA-N	1	2	423.494	3.825	1	0		HHAFLO
Cc1oc(-c2cccc(C)c2)nc1CSCC(=O)N1CCN(c2cccc[nH+]2)CC1	ZINC000004111543	132271439	/nfs/dbraw/zinc/27/14/39/132271439.db2.gz	HBPMOCZBXBSACC-UHFFFAOYSA-N	1	2	422.554	3.935	3	0		HHAFLO
C[NH2+]Cc1cccc(Cc2cc(-c3oc4cc(O)cc(O)c4c(=O)c3O)ccc2O)c1	ZINC000085569484	291250703	/nfs/dbraw/zinc/25/07/03/291250703.db2.gz	DMLMFMZCERSGCE-UHFFFAOYSA-N	1	2	419.433	3.593	1	0	biogenic,in-vitro	HHAFLO
C[NH2+]Cc1cccc(Cc2cc(-c3oc4cc(O)cc(=O)c-4c(O)c3O)ccc2O)c1	ZINC000085569484	291250704	/nfs/dbraw/zinc/25/07/04/291250704.db2.gz	DMLMFMZCERSGCE-UHFFFAOYSA-N	1	2	419.433	3.593	1	0	biogenic,in-vitro	HHAFLO
COc1ccc(F)cc1C(C)(C)C[C@](O)(C[N@H+]1C[C@@H](C)C(=O)[C@@H](C)C1)C(F)(F)F	ZINC000034802044	581100273	/nfs/dbraw/zinc/10/02/73/581100273.db2.gz	FNAPHRONLYQVOG-MNVSYLFESA-N	1	2	419.459	3.952	1	0		HHAFLO
COc1ccc(F)cc1C(C)(C)C[C@](O)(C[N@@H+]1C[C@@H](C)C(=O)[C@@H](C)C1)C(F)(F)F	ZINC000034802044	581100274	/nfs/dbraw/zinc/10/02/74/581100274.db2.gz	FNAPHRONLYQVOG-MNVSYLFESA-N	1	2	419.459	3.952	1	0		HHAFLO