smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CCCCN1C(=O)[C@@H]2C(=O)N(CCCC[NH+]3CCN(c4ccccc4OC)CC3)C(=O)[C@H](C1=O)C2(C)C	ZINC000003781315	561682343	/nfs/dbraw/zinc/68/23/43/561682343.db2.gz	BXNRTMZZILHVNJ-ZRZAMGCNSA-N	1	0	512.651	2.394	10	0	in-man	KEAERO
COC(=O)C[C@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(N)=[NH2+])c2)=NO1	ZINC000003920966	561685791	/nfs/dbraw/zinc/68/57/91/561685791.db2.gz	QMEXGOMLMAXBEB-SANMLTNESA-N	1	0	535.582	2.350	10	0		KEAERO
CC(C)[C@H](NC(=O)[C@H](C(C)C)[NH+](C)C)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NCc1ccccc1)C(C)C	ZINC000003946361	561689987	/nfs/dbraw/zinc/68/99/87/561689987.db2.gz	XSAKVDNHFRWJKS-IIZANFQQSA-N	1	0	640.870	2.495	10	0	in-man	KEAERO
CC(C)[C@H](NC(=O)[C@H](C(C)C)[NH+](C)C)C(=O)N(C)[C@H](C(=O)N1CCC[C@H]1C(=O)N1CCC[C@H]1C(=O)NC(C)(C)C)C(C)C	ZINC000003952747	552423639	/nfs/dbraw/zinc/42/36/39/552423639.db2.gz	QMCOCIWNMHBIIA-LROMGURASA-N	1	0	606.853	2.093	10	0	investigational	KEAERO
CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NC[C@@H](O)c2ccc(cc2)O[C@H]1C(C)C)[NH+](C)C	ZINC000004098498	560195758	/nfs/dbraw/zinc/19/57/58/560195758.db2.gz	STKZKAJIJHJDCQ-NBLGMFQSSA-N	1	0	552.716	2.442	10	0	in-vitro	KEAERO
CC[C@H](C)[C@@H](C(=O)N[C@@H]1C(=O)N[C@@H](Cc2ccccc2)C(=O)NC[C@H](O)c2ccc(cc2)O[C@H]1C(C)C)[NH+](C)C	ZINC000004098499	560195789	/nfs/dbraw/zinc/19/57/89/560195789.db2.gz	STKZKAJIJHJDCQ-HJJAOGADSA-N	1	0	552.716	2.442	10	0	in-vitro	KEAERO
CC(C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C[C@@H]4c5cccc6[nH]cc(c65)C[C@H]4[N@H+](C)C3)(C(C)C)C(=O)N12	ZINC000004215648	561694390	/nfs/dbraw/zinc/69/43/90/561694390.db2.gz	SEALOBQTUQIVGU-QNIJNHAOSA-N	1	0	563.699	2.131	10	0	world	KEAERO
CC[N@@H+]1CCC[C@@H]1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2c1=O	ZINC000009935759	553318636	/nfs/dbraw/zinc/31/86/36/553318636.db2.gz	ONYJPZNUTCRTIS-SOLBZPMBSA-N	1	0	509.698	2.034	10	0		KEAERO
CC[N@@H+]1CCC[C@H]1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@H](C)C3)c2c1=O	ZINC000009935768	553318591	/nfs/dbraw/zinc/31/85/91/553318591.db2.gz	ONYJPZNUTCRTIS-JZXOWHBKSA-N	1	0	509.698	2.034	10	0		KEAERO
Cn1c2nnc(CCC(=O)NCCC[NH+]3CCN(c4cccc(Cl)c4)CC3)n2c2ccccc2c1=O	ZINC000009968886	553321859	/nfs/dbraw/zinc/32/18/59/553321859.db2.gz	RCCVOCNNOWSDHJ-UHFFFAOYSA-N	1	0	508.026	2.496	10	0		KEAERO
Cc1ccc(C)c(N2CC[NH+](CCCNC(=O)CCc3nnc4n3c3ccccc3c(=O)n4C)CC2)c1	ZINC000009968891	553321883	/nfs/dbraw/zinc/32/18/83/553321883.db2.gz	GOFTVKZOSTZYHZ-UHFFFAOYSA-N	1	0	501.635	2.459	10	0		KEAERO
CC[NH+]1CCN(c2ccc(S(=O)(=O)N3CCOCC3)cc2NC(=O)CCOc2ccccc2)CC1	ZINC000012545363	561711184	/nfs/dbraw/zinc/71/11/84/561711184.db2.gz	ZJHNCXZDJCZTCU-UHFFFAOYSA-N	1	0	502.637	2.257	10	0		KEAERO
COC(=O)C[C@@]1(C(=O)Nc2ccc(-c3ccccc3S(N)(=O)=O)cc2)CC(c2cccc(C(N)=[NH2+])c2)=NO1	ZINC000014113515	561736583	/nfs/dbraw/zinc/73/65/83/561736583.db2.gz	QMEXGOMLMAXBEB-AREMUKBSSA-N	1	0	535.582	2.350	10	0		KEAERO
CC(C)C[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12	ZINC000014952151	553522386	/nfs/dbraw/zinc/52/23/86/553522386.db2.gz	YDOTUXAWKBPQJW-JJANYQHSSA-N	1	0	575.710	2.430	10	0	in-vitro	KEAERO
CC[NH+]1CCC(N2C[C@H](n3cc(C(=O)OC)nn3)C[C@H]2C(=O)NCc2cccc(C(F)(F)F)c2)CC1	ZINC000014981913	561752867	/nfs/dbraw/zinc/75/28/67/561752867.db2.gz	ZJJWDJMQIMCFMX-CTNGQTDRSA-N	1	0	508.545	2.500	10	0		KEAERO
COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@@]23CCC[N@H+]2CCc2cc4c(cc2[C@@H]13)OCO4	ZINC000015267539	553530269	/nfs/dbraw/zinc/53/02/69/553530269.db2.gz	HAVJATCHLFRDHY-XSRCTALUSA-N	1	0	531.602	2.191	10	0		KEAERO
Cc1ccc(Cn2c3nnc(CCC(=O)NCCCN4CC[NH+](C)CC4)n3c3ccccc3c2=O)cc1	ZINC000020378212	553643587	/nfs/dbraw/zinc/64/35/87/553643587.db2.gz	JPWIAUIBQORBSB-UHFFFAOYSA-N	1	0	501.635	2.087	10	0		KEAERO
C[NH+]1CCN(CCCNC(=O)CCc2nnc3n2c2ccccc2c(=O)n3Cc2ccccc2Cl)CC1	ZINC000020378271	553643532	/nfs/dbraw/zinc/64/35/32/553643532.db2.gz	IBTZJLVVOHZPBM-UHFFFAOYSA-N	1	0	522.053	2.432	10	0		KEAERO
COC(=O)C[C@@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCC[N@H+]2CCc2cc4c(cc2[C@H]13)OCO4	ZINC000021992892	560091997	/nfs/dbraw/zinc/09/19/97/560091997.db2.gz	HAVJATCHLFRDHY-ZBVBGGFBSA-N	1	0	531.602	2.191	10	0	biogenic,in-vitro	KEAERO
NS(=O)(=O)N1CCN(C2C[NH+](CC[C@@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1	ZINC000027563720	561871451	/nfs/dbraw/zinc/87/14/51/561871451.db2.gz	OQXJUJDDCWHRLA-DEOSSOPVSA-N	1	0	544.549	2.159	10	0		KEAERO
NS(=O)(=O)N1CCN(C2C[NH+](CC[C@]3(c4ccc(Cl)c(Cl)c4)CCC(=O)N(CC4CC4)C3)C2)CC1	ZINC000027563722	561871492	/nfs/dbraw/zinc/87/14/92/561871492.db2.gz	OQXJUJDDCWHRLA-XMMPIXPASA-N	1	0	544.549	2.159	10	0		KEAERO
C[N@@H+]1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000029747089	553846753	/nfs/dbraw/zinc/84/67/53/553846753.db2.gz	LUZRJRNZXALNLM-AVXQAASESA-N	1	0	583.689	2.081	10	0	in-vitro	KEAERO
COC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@@]23CCC[N@H+]2CCc2cc4c(cc2[C@H]13)OCO4	ZINC000031394501	553861458	/nfs/dbraw/zinc/86/14/58/553861458.db2.gz	HAVJATCHLFRDHY-NFFAYCCRSA-N	1	0	531.602	2.191	10	0		KEAERO
CC[C@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12	ZINC000059213491	554385548	/nfs/dbraw/zinc/38/55/48/554385548.db2.gz	YYWXOXLDOMRDHW-SDMXVIBFSA-N	1	0	575.710	2.430	10	0	in-vitro	KEAERO
CC[C@@H](C)[C@H]1C(=O)N2CCC[C@H]2[C@]2(O)O[C@](NC(=O)[C@@H]3C=C4c5cccc6[nH]cc(c65)C[C@H]4[N@@H+](C)C3)(C(C)C)C(=O)N12	ZINC000064633860	554513332	/nfs/dbraw/zinc/51/33/32/554513332.db2.gz	YYWXOXLDOMRDHW-XUXDENHJSA-N	1	0	575.710	2.430	10	0	in-vitro	KEAERO
CCn1cc(C(=O)N2CC[NH+](CC(C)C)CC2)c(S(=O)(=O)N2CCN(c3ccccc3Cl)CC2)n1	ZINC000067337329	554531095	/nfs/dbraw/zinc/53/10/95/554531095.db2.gz	KQOCTNVURHVMSF-UHFFFAOYSA-N	1	0	523.103	2.481	10	0		KEAERO
COc1ccc(S(=O)(=O)N2C[C@H](C(=O)NCCCN3CC[NH+](C)CC3)c3ccccc32)c(C)c1C	ZINC000071334287	562719605	/nfs/dbraw/zinc/71/96/05/562719605.db2.gz	NKYZPXWNGDIHCJ-QFIPXVFZSA-N	1	0	500.665	2.358	10	0		KEAERO
COc1ccc(S(=O)(=O)N2C[C@@H](C(=O)NCCCN3CC[NH+](C)CC3)c3ccccc32)c(C)c1C	ZINC000071334290	562719582	/nfs/dbraw/zinc/71/95/82/562719582.db2.gz	NKYZPXWNGDIHCJ-JOCHJYFZSA-N	1	0	500.665	2.358	10	0		KEAERO
COc1cc(NC(=O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)OCc2ccccc2)cc2ccccc21	ZINC000071788422	553638836	/nfs/dbraw/zinc/63/88/36/553638836.db2.gz	GRFKZYIOWWFSLU-UIOOFZCWSA-N	1	0	617.707	2.452	10	0		KEAERO
CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C[C@@H](C[NH3+])N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C	ZINC000077271305	553656358	/nfs/dbraw/zinc/65/63/58/553656358.db2.gz	DDHOWLMKBOYJMS-LJQANCHMSA-N	1	0	545.718	2.285	10	0	in-vitro	KEAERO
CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)C[C@H](C[NH3+])N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C	ZINC000077271311	553656382	/nfs/dbraw/zinc/65/63/82/553656382.db2.gz	DDHOWLMKBOYJMS-IBGZPJMESA-N	1	0	545.718	2.285	10	0	in-vitro	KEAERO
COC(=O)[C@H]1O[C@@H](Oc2ccc([C@@H](C[NH+](C)C)C3(O)CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077287273	553659034	/nfs/dbraw/zinc/65/90/34/553659034.db2.gz	HLOVYAMOGATVJD-UBDIJFAUSA-N	1	0	579.643	2.099	10	0	in-vitro	KEAERO
COC(=O)[C@H]1O[C@@H](Oc2ccc([C@H](C[NH+](C)C)C3(O)CCCCC3)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077287275	553659017	/nfs/dbraw/zinc/65/90/17/553659017.db2.gz	HLOVYAMOGATVJD-AZTXDDMZSA-N	1	0	579.643	2.099	10	0	in-vitro	KEAERO
CC(=O)OC1=C2C(C)[C@@H](OC(=O)[C@H](O)[C@@H]([NH3+])c3ccccc3)C[C@@](O)([C@@H](OC(=O)c3ccccc3)[C@@H]3[C@]4(OC(C)=O)CO[C@@H]4C[C@H](O)[C@@]3(C)C1=O)C2(C)C	ZINC000087528714	553693418	/nfs/dbraw/zinc/69/34/18/553693418.db2.gz	DLACRDONFBNRSP-KWIOUIIFSA-N	1	0	749.810	2.264	10	0	in-vitro	KEAERO
CC(=O)N[C@H](Cc1ccc2ccccc2c1)C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)N[C@H](Cc1ccc2ccccc2c1)C(N)=O	ZINC000098052547	554176020	/nfs/dbraw/zinc/17/60/20/554176020.db2.gz	FJFLYSMWSRRMRO-FRXPANAUSA-N	1	0	609.731	2.001	10	0	in-vitro	KEAERO
COc1ccc([C@@H]2[C@H](C(=O)NCCCN3CC[NH+](C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC	ZINC000101235239	554690396	/nfs/dbraw/zinc/69/03/96/554690396.db2.gz	BNNYPBNFGINMKJ-KAYWLYCHSA-N	1	0	540.661	2.385	10	0		KEAERO
COc1ccc([C@@H]2[C@@H](C(=O)NCCCN3CC[NH+](C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC	ZINC000101235244	554690401	/nfs/dbraw/zinc/69/04/01/554690401.db2.gz	BNNYPBNFGINMKJ-RRPNLBNLSA-N	1	0	540.661	2.385	10	0		KEAERO
COc1ccc([C@H]2[C@H](C(=O)NCCCN3CC[NH+](C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC	ZINC000101235246	554690374	/nfs/dbraw/zinc/69/03/74/554690374.db2.gz	BNNYPBNFGINMKJ-SXOMAYOGSA-N	1	0	540.661	2.385	10	0		KEAERO
COc1ccc([C@H]2[C@@H](C(=O)NCCCN3CC[NH+](C)CC3)c3cc(OC)c(OC)cc3C(=O)N2C)cc1OC	ZINC000101235250	554690371	/nfs/dbraw/zinc/69/03/71/554690371.db2.gz	BNNYPBNFGINMKJ-SVBPBHIXSA-N	1	0	540.661	2.385	10	0		KEAERO
CCC(=O)N1CCc2cc(Br)cc(S(=O)(=O)N3CCC(C(=O)NCC[NH+]4CCCC4)CC3)c21	ZINC000101326021	554729251	/nfs/dbraw/zinc/72/92/51/554729251.db2.gz	ZFCLXCWBDPIPQP-UHFFFAOYSA-N	1	0	541.512	2.361	10	0		KEAERO
C[N@@H+]1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c43)C[C@H]21	ZINC000103787373	555478214	/nfs/dbraw/zinc/47/82/14/555478214.db2.gz	LUZRJRNZXALNLM-TYNKTBETSA-N	1	0	583.689	2.081	10	0		KEAERO
CC[N@@H+]1CCC[C@@H]1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@@H](C)C[C@H](C)C3)c2c1=O	ZINC000105838351	571409010	/nfs/dbraw/zinc/40/90/10/571409010.db2.gz	ONYJPZNUTCRTIS-XYJFISCASA-N	1	0	509.698	2.034	10	0		KEAERO
C=CC(=O)N1CC[C@H](Oc2nc(Nc3ccc(N4CCC([NH+]5CCN(C)CC5)CC4)cc3)c(C(N)=O)nc2CC)C1	ZINC000211929824	571577040	/nfs/dbraw/zinc/57/70/40/571577040.db2.gz	QKDCLUARMDUUKN-DEOSSOPVSA-N	1	0	562.719	2.263	10	0		KEAERO
CCCC[C@H]([NH3+])C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C[NH2+][C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])CC(C)C	ZINC000226098254	572135363	/nfs/dbraw/zinc/13/53/63/572135363.db2.gz	LOHDEFSMLITXTG-VCAFKBFISA-N	1	0	774.964	2.195	10	0	in-vitro	KEAERO
CCCC[C@H]([NH3+])C(=O)N[C@H](Cc1ccc(O)cc1)C(=O)N[C@H](C[NH2+][C@@H](Cc1c[nH]cn1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])CC(C)C	ZINC000226098269	572135317	/nfs/dbraw/zinc/13/53/17/572135317.db2.gz	LOHDEFSMLITXTG-PUNQDHHHSA-N	1	0	774.964	2.195	10	0	in-vitro	KEAERO
CC[N@@H+]1CCC[C@@H]1CNC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2c1=O	ZINC000245261326	572223015	/nfs/dbraw/zinc/22/30/15/572223015.db2.gz	ONYJPZNUTCRTIS-JFIYKMOQSA-N	1	0	509.698	2.034	10	0		KEAERO
C[N@@H+]1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@H]2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000248031188	572252542	/nfs/dbraw/zinc/25/25/42/572252542.db2.gz	LUZRJRNZXALNLM-JMWHCZOQSA-N	1	0	583.689	2.081	10	0		KEAERO
C[N@@H+]1C[C@H](C(=O)N[C@]2(C)O[C@]3(O)[C@@H]4CCCN4C(=O)[C@H](Cc4ccccc4)N3C2=O)C[C@@H]2c3cccc4[nH]cc(c43)C[C@@H]21	ZINC000248031195	572252564	/nfs/dbraw/zinc/25/25/64/572252564.db2.gz	LUZRJRNZXALNLM-UHWWQAMQSA-N	1	0	583.689	2.081	10	0	in-vitro	KEAERO