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-])CNCNc1ccc(S(=O)(=O)c2ccc(NCNCC(=O)[O-])cc2)cc1	ZINC000001671923	557279806	/nfs/dbraw/zinc/27/98/06/557279806.db2.gz	PVHJGQWBEKGIBX-UHFFFAOYSA-N	-2	3	422.463	0.607	40	0		HCABHL
CCOC(=O)c1cnc(NCCCNc2ncc(C(=O)OCC)c(=O)[n-]2)[n-]c1=O	ZINC000008648345	557798226	/nfs/dbraw/zinc/79/82/26/557798226.db2.gz	YJJPGRNCMKXWFF-UHFFFAOYSA-N	-2	3	406.399	0.121	40	0		HCABHL
Cc1cc(=O)[n-]c(CNC(=O)c2cccc(C(=O)NCc3cc(=O)[n-]c(C)n3)c2)n1	ZINC000008653226	557798665	/nfs/dbraw/zinc/79/86/65/557798665.db2.gz	WBXPQDZEMBHSEX-UHFFFAOYSA-N	-2	3	408.418	0.330	40	0		HCABHL
O=C(c1ccccc1)C(CCc1nn[n-]n1)(CCc1nn[n-]n1)CCc1nn[n-]n1	ZINC000016451259	558792424	/nfs/dbraw/zinc/79/24/24/558792424.db2.gz	USYBVOWBBCPOEB-UHFFFAOYSA-N	-3	3	408.430	0.293	40	0		HCABHL
O=C(c1ccccc1)C(CCc1nn[n-]n1)(CCc1nn[n-]n1)CCc1nnn[n-]1	ZINC000016451259	558792423	/nfs/dbraw/zinc/79/24/23/558792423.db2.gz	USYBVOWBBCPOEB-UHFFFAOYSA-N	-3	3	408.430	0.293	40	0		HCABHL
O=C(c1ccccc1)C(CCc1nn[n-]n1)(CCc1nnn[n-]1)CCc1nnn[n-]1	ZINC000016451259	558792420	/nfs/dbraw/zinc/79/24/20/558792420.db2.gz	USYBVOWBBCPOEB-UHFFFAOYSA-N	-3	3	408.430	0.293	40	0		HCABHL
O=C(c1ccccc1)C(CCc1nnn[n-]1)(CCc1nnn[n-]1)CCc1nnn[n-]1	ZINC000016451259	558792417	/nfs/dbraw/zinc/79/24/17/558792417.db2.gz	USYBVOWBBCPOEB-UHFFFAOYSA-N	-3	3	408.430	0.293	40	0		HCABHL
CCOC(=O)c1cnc(NCCCCNc2ncc(C(=O)OCC)c(=O)[n-]2)[n-]c1=O	ZINC000016939524	560684374	/nfs/dbraw/zinc/68/43/74/560684374.db2.gz	PLTMQSHVTUMHDS-UHFFFAOYSA-N	-2	3	420.426	0.511	40	0		HCABHL
O=C([O-])[C@H]1O[C@@H](Oc2cc([O-])cc(/C=C/c3ccc(O)cc3)c2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000022066319	568764549	/nfs/dbraw/zinc/76/45/49/568764549.db2.gz	QWSAYEBSTMCFKY-OTPOQTMVSA-N	-2	3	404.371	0.539	40	0	endogenous,in-man	HCABHL
O=C([O-])c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@@H](O)[C@H]2O)c1	ZINC000035456511	291185376	/nfs/dbraw/zinc/18/53/76/291185376.db2.gz	VEDWXCWBMDQNCV-OYUZRVEBSA-N	-2	3	414.374	0.100	40	0	biogenic,in-vitro	HCABHL
O=C([O-])c1cccc(C(=O)CC[C@@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@@H](O)[C@H]2O)c1	ZINC000035456515	291184971	/nfs/dbraw/zinc/18/49/71/291184971.db2.gz	VEDWXCWBMDQNCV-ADOMEBDSSA-N	-2	3	414.374	0.100	40	0	biogenic,in-vitro	HCABHL
O=C([O-])c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@@H](O)[C@@H]2O)c1	ZINC000035456519	291185404	/nfs/dbraw/zinc/18/54/04/291185404.db2.gz	VEDWXCWBMDQNCV-LJGDNWOOSA-N	-2	3	414.374	0.100	40	0	biogenic,in-vitro	HCABHL
O=C([O-])c1cccc(C(=O)CC[C@@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@@H](O)[C@@H]2O)c1	ZINC000035456525	291184975	/nfs/dbraw/zinc/18/49/75/291184975.db2.gz	VEDWXCWBMDQNCV-WLLUSJSYSA-N	-2	3	414.374	0.100	40	0	biogenic,in-vitro	HCABHL
O=C([O-])c1cccc(C(=O)CC[C@H]2O[C@@H](n3cnc4c3nc[n-]c4=O)[C@H](O)[C@@H]2O)c1	ZINC000038629302	569003780	/nfs/dbraw/zinc/00/37/80/569003780.db2.gz	VEDWXCWBMDQNCV-SCFUHWHPSA-N	-2	3	414.374	0.100	40	0	in-vitro	HCABHL
O=C([O-])Cc1cnc(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)[n-]c1=O	ZINC000049468679	558849389	/nfs/dbraw/zinc/84/93/89/558849389.db2.gz	JWWCRUCEUXYDGH-UHFFFAOYSA-N	-2	3	407.448	0.203	40	0		HCABHL
Cc1nc(CCc2ccc(S(=O)(=O)N3CCOCC3)cc2)[n-]c(=O)c1CC(=O)[O-]	ZINC000049468752	558849398	/nfs/dbraw/zinc/84/93/98/558849398.db2.gz	XVHAGKNTFRZOHA-UHFFFAOYSA-N	-2	3	421.475	0.512	40	0		HCABHL
CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])CC1	ZINC000100778303	560726529	/nfs/dbraw/zinc/72/65/29/560726529.db2.gz	FVZPLBMAHYMGFP-CRWXNKLISA-N	-2	3	417.528	0.424	40	0		HCABHL
CSCC[C@H](N)C(=O)NC[C@H]1CC[C@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])CC1	ZINC000100781229	560726547	/nfs/dbraw/zinc/72/65/47/560726547.db2.gz	OXLCLEIXRVPBAI-RNJOBUHISA-N	-2	3	403.501	0.034	40	0		HCABHL
O=C([O-])c1cccc(C(=O)CC[C@@H]2O[C@H](n3cnc4c3nc[n-]c4=O)[C@H](O)[C@@H]2O)c1	ZINC000104646560	291184982	/nfs/dbraw/zinc/18/49/82/291184982.db2.gz	VEDWXCWBMDQNCV-AZAGILFBSA-N	-2	3	414.374	0.512	40	0	biogenic,in-vitro	HCABHL
O=C([O-])c1cccc(C(=O)CC[C@@H]2O[C@H](n3cnc4c3nc[n-]c4=O)[C@H](O)[C@H]2O)c1	ZINC000104646563	291185370	/nfs/dbraw/zinc/18/53/70/291185370.db2.gz	VEDWXCWBMDQNCV-FRQROOTJSA-N	-2	3	414.374	0.512	40	0	biogenic,in-vitro	HCABHL
O=c1[n-]c(=S)[nH]c([O-])c1CC(Cc1c([O-])[nH]c(=S)[n-]c1=O)c1ccccc1	ZINC000111506625	560772002	/nfs/dbraw/zinc/77/20/02/560772002.db2.gz	BGTDPIIHUJBDKJ-UHFFFAOYSA-N	-4	3	404.473	0.667	40	0		HCABHL
CNS(=O)(=O)c1ccc(C)c([N-]S(=O)(=O)c2ccc3c(c2)C(=O)[N-]C3=O)c1	ZINC000226859791	559274143	/nfs/dbraw/zinc/27/41/43/559274143.db2.gz	RKTDPJZRXQLQLG-UHFFFAOYSA-N	-2	3	409.445	0.588	40	0		HCABHL
COc1ccc(S(N)(=O)=O)cc1[N-]S(=O)(=O)c1ccc2c(c1)C(=O)[N-]C2=O	ZINC000226860568	559274093	/nfs/dbraw/zinc/27/40/93/559274093.db2.gz	TZLMIDBGXMYPRZ-UHFFFAOYSA-N	-2	3	411.417	0.027	40	0		HCABHL
O=C([O-])c1cccc(C(=O)CC[C@@H]2O[C@H](n3cnc4c3nc[n-]c4=O)[C@@H](O)[C@@H]2O)c1	ZINC000229761388	291184969	/nfs/dbraw/zinc/18/49/69/291184969.db2.gz	VEDWXCWBMDQNCV-OGIUKLMXSA-N	-2	3	414.374	0.512	40	0	biogenic,in-vitro	HCABHL
O=C([O-])c1cccc(C(=O)CC[C@@H]2O[C@H](n3cnc4c3nc[n-]c4=O)[C@@H](O)[C@H]2O)c1	ZINC000247433370	560036900	/nfs/dbraw/zinc/03/69/00/560036900.db2.gz	VEDWXCWBMDQNCV-OWCBBSPXSA-N	-2	3	414.374	0.512	40	0	biogenic,in-vitro	HCABHL
O=C([O-])COc1cccc(C(=O)N2C[C@H](O)[C@@H](n3cc(Cl)c(=O)[n-]c3=O)C2)c1	ZINC000257211364	568779401	/nfs/dbraw/zinc/77/94/01/568779401.db2.gz	BYPKBFGNLXCERX-STQMWFEESA-N	-2	3	409.782	0.124	40	0		HCABHL
O=C([O-])CC1(CC(=O)N[C@@H]2C[C@H](n3cnc4c3nc[n-]c4=O)[C@H](O)[C@@H]2O)CCCC1	ZINC000257296278	568803452	/nfs/dbraw/zinc/80/34/52/568803452.db2.gz	RCAQOBFQPFAPJN-CJTUPEFNSA-N	-2	3	419.438	0.109	40	0		HCABHL
COc1cc(/C=C2/NC(=O)N(CC(=O)[O-])C2=O)cc(I)c1[O-]	ZINC000408592763	557506241	/nfs/dbraw/zinc/50/62/41/557506241.db2.gz	NTFLRCPWNUCFIW-FPYGCLRLSA-N	-2	3	418.143	0.983	40	0		HCABHL
Nc1nc([O-])c(C(c2ccc(Br)cc2)C2C(=O)N=C(N)N=C2[O-])c(=O)[n-]1	ZINC000408922302	560654780	/nfs/dbraw/zinc/65/47/80/560654780.db2.gz	OIUYHOAZDURNBP-UHFFFAOYSA-N	-3	3	421.211	0.857	40	0		HCABHL