smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
O=C([O-])COCCOCCN1CC[NH+]([C@@H](c2ccccc2)c2ccc(Cl)cc2)CC1	ZINC000033885859	556569044	/nfs/dbraw/zinc/56/90/44/556569044.db2.gz	AIOFDOGAYXDHHG-QHCPKHFHSA-N	0	2	432.948	3.165	10	0	in-vitro	IGAELN
O=C(NC[C@@H]1CCCO1)Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1	ZINC000013361416	526517932	/nfs/dbraw/zinc/51/79/32/526517932.db2.gz	VAYQYVCFHGIVPL-AWEZNQCLSA-N	0	2	432.527	3.398	10	0		IGAELN
CC[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(-c4ccc(F)cc4F)c3c2F)CC1	ZINC000032051970	535742354	/nfs/dbraw/zinc/74/23/54/535742354.db2.gz	DRNMUQPIMQPZRM-UHFFFAOYSA-N	0	2	449.404	3.387	10	0		IGAELN
O=C([O-])[C@H](Cc1c[nH]c2nc[nH+]cc12)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000399892795	568630545	/nfs/dbraw/zinc/63/05/45/568630545.db2.gz	IDIAWCYBXIVVRX-NRFANRHFSA-N	0	2	428.448	3.444	10	0		IGAELN
COc1ccc(OC)c(NC(=O)CSc2nnc(Cc3ccc(C)cc3)c(=O)[nH]2)c1	ZINC000022854537	524851010	/nfs/dbraw/zinc/85/10/10/524851010.db2.gz	RTOKPZYUUSZGCG-UHFFFAOYSA-N	0	2	426.498	3.224	10	0		IGAELN
CCCCC(=O)Nc1ccc(N2CC[NH+](CC(=O)N3CCCCCC3)CC2)cc1C(=O)[O-]	ZINC000045967691	569586938	/nfs/dbraw/zinc/58/69/38/569586938.db2.gz	BHWSWIJTWRQEPZ-UHFFFAOYSA-N	0	2	444.576	3.038	10	0		IGAELN
CC[NH+]1CCN(c2ccc(NS(=O)(=O)c3ccc(Cl)s3)cc2C(=O)[O-])CC1	ZINC000058009165	569444747	/nfs/dbraw/zinc/44/47/47/569444747.db2.gz	YNYQPVZKIPMGHU-UHFFFAOYSA-N	0	2	429.951	3.042	10	0		IGAELN
COc1cc(NC(=O)c2ccc(NS(=O)(=O)c3c(C)noc3C)cc2)cc(OC)c1	ZINC000004001621	562940641	/nfs/dbraw/zinc/94/06/41/562940641.db2.gz	YMHPVMGCHLDHRT-UHFFFAOYSA-N	0	2	431.470	3.362	10	0		IGAELN
O=C(NC[C@H]1CCCO1)Nc1ccc2sc(NS(=O)(=O)c3ccccc3)nc2c1	ZINC000013361418	526599426	/nfs/dbraw/zinc/59/94/26/526599426.db2.gz	VAYQYVCFHGIVPL-CQSZACIVSA-N	0	2	432.527	3.398	10	0		IGAELN
O=C1NC(=O)[C@@H](Cc2ccc(Oc3ccc(C[C@H]4SC(=O)NC4=O)cc3)cc2)S1	ZINC000077287084	569293162	/nfs/dbraw/zinc/29/31/62/569293162.db2.gz	GEYIFUZAGWPGGA-HZPDHXFCSA-N	0	2	428.491	3.267	10	0	in-vitro	IGAELN
O=C1NC(=O)[C@@H](Cc2ccc(Oc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)cc2)S1	ZINC000077287086	569293167	/nfs/dbraw/zinc/29/31/67/569293167.db2.gz	GEYIFUZAGWPGGA-IYBDPMFKSA-N	0	2	428.491	3.267	10	0	in-vitro	IGAELN
O=S(=O)(Nc1cnc(N2CCN(c3ccccc3)CC2)nc1)c1ccccc1Cl	ZINC000224277548	568917294	/nfs/dbraw/zinc/91/72/94/568917294.db2.gz	UCIJPMDOCGMCAI-UHFFFAOYSA-N	0	2	429.933	3.257	10	0		IGAELN
O=C1NC(=O)[C@H](Cc2ccc(Oc3ccc(C[C@@H]4SC(=O)NC4=O)cc3)cc2)S1	ZINC000077287088	569293178	/nfs/dbraw/zinc/29/31/78/569293178.db2.gz	GEYIFUZAGWPGGA-HOTGVXAUSA-N	0	2	428.491	3.267	10	0	in-vitro	IGAELN
O=C(CCc1nnc(Cc2cccc(C(F)(F)F)c2)[nH]c1=O)NCCc1ccccc1	ZINC000034768431	556582235	/nfs/dbraw/zinc/58/22/35/556582235.db2.gz	SJJCJUZUXNVASZ-UHFFFAOYSA-N	0	2	430.430	3.478	10	0		IGAELN
CC[NH+]1CCN(c2c(F)cc3c(=O)c(C(=O)[O-])cn(C4CC4)c3c2C(F)(F)F)CC1	ZINC000032051962	535742438	/nfs/dbraw/zinc/74/24/38/535742438.db2.gz	PUFKGBBADJSTFI-UHFFFAOYSA-N	0	2	427.398	3.334	10	0		IGAELN
O=C([O-])[C@@H](Cc1c[nH]c2nc[nH+]cc12)NC(=O)OCC1c2ccccc2-c2ccccc21	ZINC000399892799	568630397	/nfs/dbraw/zinc/63/03/97/568630397.db2.gz	IDIAWCYBXIVVRX-OAQYLSRUSA-N	0	2	428.448	3.444	10	0		IGAELN
COc1cc(-c2nnc(CCC(=O)NCCc3cccs3)c(=O)[nH]2)ccc1OC(C)C	ZINC000034765959	569587664	/nfs/dbraw/zinc/58/76/64/569587664.db2.gz	GOIZGQKUKQHNSX-UHFFFAOYSA-N	0	2	442.541	3.393	10	0		IGAELN
O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCCCC2)c1)c1ccc(F)cc1F	ZINC000009540072	562973126	/nfs/dbraw/zinc/97/31/26/562973126.db2.gz	IKUQQLSGEOZSQQ-UHFFFAOYSA-N	0	2	430.498	3.330	10	0		IGAELN
COc1cc(NS(=O)(=O)c2ccc(NC(=O)c3cccc(Cl)c3)cc2)nc(OC)n1	ZINC000001505662	568834173	/nfs/dbraw/zinc/83/41/73/568834173.db2.gz	TZAOVKFHLVFUBW-UHFFFAOYSA-N	0	2	448.888	3.200	10	0		IGAELN
O=C([O-])COCCOCCN1CC[NH+]([C@H](c2ccccc2)c2ccc(Cl)cc2)CC1	ZINC000033885860	556568969	/nfs/dbraw/zinc/56/89/69/556568969.db2.gz	AIOFDOGAYXDHHG-HSZRJFAPSA-N	0	2	432.948	3.165	10	0	in-vitro	IGAELN