smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@H]12)c1csc(N)n1	ZINC000001532188	561676626	/nfs/dbraw/zinc/67/66/26/561676626.db2.gz	DKOQGJHPHLTOJR-XIQHUKJWSA-O	0	0	515.597	0.291	10	30		KCEERN
C[C@@H]1CCN(C(=O)[C@@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)[C@H](C(=O)[O-])C1	ZINC000003871595	561684278	/nfs/dbraw/zinc/68/42/78/561684278.db2.gz	KXNPVXPOPUZYGB-AHCXZYCDSA-N	0	0	508.645	0.703	10	30		KCEERN
C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3[C@@H](OC)C(C)(C)[C@@H](C[C@H](O)CO)O[C@@H]32)O[C@H](C)[C@@H]1C	ZINC000003935005	561688357	/nfs/dbraw/zinc/68/83/57/561688357.db2.gz	IJASURGZDJYQGF-GBNRTHSESA-N	0	0	503.589	0.058	10	30	in-vitro	KCEERN
C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3[C@@H](OC)C(C)(C)[C@@H](C[C@@H](CO)OC)O[C@@H]32)O[C@H](C)[C@@H]1C	ZINC000003935006	561688337	/nfs/dbraw/zinc/68/83/37/561688337.db2.gz	AAABMNXUOFPYQK-GRMLSQNXSA-N	0	0	517.616	0.712	10	30	in-vitro	KCEERN
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)N[C@@H](Cc1ccccc1)C(=O)[O-])[C@H]1CC[NH+]=C(N)N1)C(=O)N[C@H](C=O)Cc1ccccc1	ZINC000008035514	552983986	/nfs/dbraw/zinc/98/39/86/552983986.db2.gz	MRXDGVXSWIXTQL-UUNMLIRYSA-N	0	0	607.712	0.694	10	30	in-vivo	KCEERN
C/C=C(\C)C(=O)O[C@H]1[C@H]2OC(=O)[C@H](OC(C)=O)[C@H]3[C@@H](C)[C@@H](O)[C@]4(O)OC[C@]23[C@H]4[C@@]2(C)C(=O)C(=O)CC(C)[C@H]12	ZINC000008221370	291644843	/nfs/dbraw/zinc/64/48/43/291644843.db2.gz	VKCVPDRXEYKUOZ-ZZWVBLAUSA-N	0	0	534.558	0.196	10	30	biogenic,in-vitro	KCEERN
C[C@@H]1O[C@@H](O[C@@H]2[C@@H](C)C(=O)O[C@H](C)[C@H](C)[C@H](O)[C@@H](C)C(=O)[C@]3(CO3)C[C@H](C)[C@H](O)[C@H]2C)C[C@H](O)[C@H]1O	ZINC000008436982	560208965	/nfs/dbraw/zinc/20/89/65/560208965.db2.gz	SBBLTTCUMKGRJI-GYHYDPCPSA-N	0	0	516.628	0.804	10	30	in-vitro	KCEERN
CC(=O)OC[C@H]1O[C@@H](O[C@@H]2OC=C(C)[C@H]3[C@H](OC(C)=O)[C@@H]4O[C@@H]4[C@H]32)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000008445719	560209077	/nfs/dbraw/zinc/20/90/77/560209077.db2.gz	CZTGVICQDJFDKK-OIQLKJBESA-N	0	0	556.517	0.291	10	30	in-vitro	KCEERN
C[C@@H]1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2NC[C@@H](C)C3)[C@H](C(=O)[O-])C1	ZINC000013761967	561728123	/nfs/dbraw/zinc/72/81/23/561728123.db2.gz	KXNPVXPOPUZYGB-FZCLSBEQSA-N	0	0	508.645	0.703	10	30		KCEERN
C[C@@H]1CCN(C(=O)[C@H](CCCNC(N)=[NH2+])NS(=O)(=O)c2cccc3c2NC[C@H](C)C3)[C@H](C(=O)[O-])C1	ZINC000013761969	561728094	/nfs/dbraw/zinc/72/80/94/561728094.db2.gz	KXNPVXPOPUZYGB-LMSBXDPUSA-N	0	0	508.645	0.703	10	30		KCEERN
C=C1C[C@](OC)([C@H](O)C(=O)N[C@H]2OCO[C@@H]3[C@@H](OC)C(C)(C)[C@H](C[C@@H](CO)OC)O[C@@H]32)O[C@H](C)[C@@H]1C	ZINC000014611561	560222924	/nfs/dbraw/zinc/22/29/24/560222924.db2.gz	AAABMNXUOFPYQK-AYUQAVNMSA-N	0	0	517.616	0.712	10	30	in-vitro	KCEERN
CCOC(=O)[C@]1(C#N)[C@@H](c2cccc(I)c2)[C@H](C(N)=O)N2C=C(C(N)=O)C=C[C@H]21	ZINC000015133482	553527985	/nfs/dbraw/zinc/52/79/85/553527985.db2.gz	ZEQOOIMBIDRECL-MFCZKXCZSA-N	0	0	506.300	0.925	10	30		KCEERN
COCC1=C(C(=O)O[C@@H](C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N/OC)c3csc(N)n3)[C@H]2SC1	ZINC000015449381	553533482	/nfs/dbraw/zinc/53/34/82/553533482.db2.gz	LTINZAODLRIQIX-OVHRJLORSA-N	0	0	557.607	0.827	10	30	in-man	KCEERN
COCC1=C(C(=O)O[C@H](C)OC(=O)OC(C)C)N2C(=O)[C@@H](NC(=O)/C(=N/OC)c3csc(N)n3)[C@H]2SC1	ZINC000015449382	553533513	/nfs/dbraw/zinc/53/35/13/553533513.db2.gz	LTINZAODLRIQIX-XKYANERWSA-N	0	0	557.607	0.827	10	30	in-man	KCEERN
CO/N=C(/C(=O)N[C@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1	ZINC000021985848	561758898	/nfs/dbraw/zinc/75/88/98/561758898.db2.gz	DKOQGJHPHLTOJR-ZIHJSPIMSA-O	0	0	515.597	0.291	10	30		KCEERN
CO/N=C(/C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3cccc4c3CCC4)CS[C@@H]12)c1csc(N)n1	ZINC000021985850	561758908	/nfs/dbraw/zinc/75/89/08/561758908.db2.gz	DKOQGJHPHLTOJR-HCCBJVRCSA-O	0	0	515.597	0.291	10	30		KCEERN
COC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2nc3c(N)nc(N)nc3nc2C#N)cc1)C(=O)OC	ZINC000022055210	553724772	/nfs/dbraw/zinc/72/47/72/553724772.db2.gz	IELAPFQSSXNBBQ-AWEZNQCLSA-N	0	0	507.511	0.317	10	30	in-vitro	KCEERN
CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=[NH2+])C(=O)[O-]	ZINC000029464093	562023738	/nfs/dbraw/zinc/02/37/38/562023738.db2.gz	CBJCGSXEQDJZCG-FHWLQOOXSA-N	0	0	518.615	0.736	10	30		KCEERN
COC(=O)[C@]12OC[C@@]34[C@H]1[C@@H](OC(=O)/C=C(\C)C(C)(C)OC(C)=O)C(=O)O[C@@H]3C[C@H]1C(C)C(=O)C(=O)C[C@]1(C)[C@H]4[C@@H](O)[C@@H]2O	ZINC000030726689	291661383	/nfs/dbraw/zinc/66/13/83/291661383.db2.gz	SREUSBYRKOPNJK-AJPRWBMOSA-N	0	0	606.621	0.839	10	30	biogenic,in-vitro	KCEERN
COc1ccc2c(c1)c(CC(=O)N[C@@H](C=O)[C@@H](O)[C@H](O)[C@H](O)CO)c(C)n2C(=O)c1ccc(Cl)cc1	ZINC000033650031	562037387	/nfs/dbraw/zinc/03/73/87/562037387.db2.gz	XLVXAUNDHWERBM-IVGWJTKZSA-N	0	0	518.950	0.601	10	30	in-man	KCEERN
C=CCOC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@@H](C)O[C@H]1O[C@H](CO)[C@H](O)[C@H](O)[C@H]1NC(C)=O	ZINC000059173910	554383564	/nfs/dbraw/zinc/38/35/64/554383564.db2.gz	PDERIVFZBRICJZ-GFZOGSFZSA-N	0	0	584.622	0.972	10	30	in-vitro	KCEERN
C=C[C@@H]1[C@@H](O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)OC=C(C(=O)OC)[C@H]1Cc1nccc2c3ccccc3[nH]c21	ZINC000067902486	291646938	/nfs/dbraw/zinc/64/69/38/291646938.db2.gz	VXUXCAXVQWIEMN-ROGHILTESA-N	0	0	526.542	0.907	10	30		KCEERN
C=CCOC(=O)[C@@H]1O[C@H](OC(=O)[C@@H]2C[C@@H]3CCC[C@@H]3N2C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)OCC)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000072132526	553643702	/nfs/dbraw/zinc/64/37/02/553643702.db2.gz	JQZQIRYTAQBSMD-SLXZIECNSA-N	0	0	632.707	0.379	10	30	in-vitro	KCEERN
C=CCOC(=O)[C@@H]1O[C@H](OC(=O)[C@@H]2C[C@@H]3CCC[C@@H]3N2C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)OCC)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000072132528	553643785	/nfs/dbraw/zinc/64/37/85/553643785.db2.gz	JQZQIRYTAQBSMD-RJIRNIDSSA-N	0	0	632.707	0.379	10	30	in-vitro	KCEERN
CC(=O)N[C@H]1C(=NOC(=O)Nc2ccc([N+](=O)[O-])cc2)O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077269666	553655563	/nfs/dbraw/zinc/65/55/63/553655563.db2.gz	VPLIDGXKILYSJS-CQPCARDBSA-N	0	0	524.439	0.787	10	30	in-vitro	KCEERN
CO/N=C(\C(=O)Nc1nc(/C(=N/OC)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[N+]4(C)CCCC4)CS[C@H]23)cs1)c1csc(N)n1	ZINC000077271156	553656278	/nfs/dbraw/zinc/65/62/78/553656278.db2.gz	KMTSWFKAQYRTIV-LANNWKMSSA-O	0	0	664.772	0.501	10	30	in-vitro	KCEERN
C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)CN2c3ccccc3CC[C@H](N[C@@H](CCc3ccccc3)C(=O)OCC)C2=O)[C@H](O)[C@H](O)[C@@H]1O	ZINC000077272208	553656715	/nfs/dbraw/zinc/65/67/15/553656715.db2.gz	BMWCTLQWEGJPMU-XLWFDOAPSA-N	0	0	640.686	0.569	10	30	in-vitro	KCEERN
C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)CN2c3ccccc3CC[C@H](N[C@@H](CCc3ccccc3)C(=O)OCC)C2=O)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000077272216	553656642	/nfs/dbraw/zinc/65/66/42/553656642.db2.gz	BMWCTLQWEGJPMU-ONNQSFCPSA-N	0	0	640.686	0.569	10	30	in-vitro	KCEERN
C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)CN2c3ccccc3CC[C@H](N[C@@H](CCc3ccccc3)C(=O)OCC)C2=O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077272220	553656668	/nfs/dbraw/zinc/65/66/68/553656668.db2.gz	BMWCTLQWEGJPMU-NECANNBLSA-N	0	0	640.686	0.569	10	30	in-vitro	KCEERN
C=CCOC(=O)[C@@H]1O[C@@H](OC(=O)CN2c3ccccc3CC[C@H](N[C@@H](CCc3ccccc3)C(=O)OCC)C2=O)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000077272225	553656687	/nfs/dbraw/zinc/65/66/87/553656687.db2.gz	BMWCTLQWEGJPMU-VBHRFUDKSA-N	0	0	640.686	0.569	10	30	in-vitro	KCEERN
COC(=O)C(C)(C)O/N=C(\C(=O)N[C@@H]1C(=O)N2C(C(=O)[O-])=C(C[n+]3ccccc3)CS[C@H]12)c1csc(N)n1	ZINC000077285478	553658221	/nfs/dbraw/zinc/65/82/21/553658221.db2.gz	SQQLCFFMLJEMPT-CDOVDWRASA-O	0	0	561.622	0.124	10	30	in-vitro	KCEERN
Cc1cc(=O)oc2cc(O[C@H]3O[C@@H](CO)[C@@H](OCCCCCC(=O)ON4C(=O)CCC4=O)[C@H](O)[C@H]3O)ccc12	ZINC000077303639	553662321	/nfs/dbraw/zinc/66/23/21/553662321.db2.gz	RBZIGRUIFAFDSQ-LYPADHFRSA-N	0	0	549.529	0.472	10	30	in-vitro	KCEERN
Cc1cc(=O)oc2cc(O[C@H]3O[C@@H](CO)[C@@H](OCCCCCC(=O)ON4C(=O)CCC4=O)[C@H](O)[C@@H]3O)ccc12	ZINC000077303641	553662333	/nfs/dbraw/zinc/66/23/33/553662333.db2.gz	RBZIGRUIFAFDSQ-FAOGAKCWSA-N	0	0	549.529	0.472	10	30	in-vitro	KCEERN
Cc1cc(=O)oc2cc(O[C@H]3O[C@H](CO)[C@@H](OCCCCCC(=O)ON4C(=O)CCC4=O)[C@H](O)[C@H]3O)ccc12	ZINC000077303647	553662357	/nfs/dbraw/zinc/66/23/57/553662357.db2.gz	RBZIGRUIFAFDSQ-IUODNOILSA-N	0	0	549.529	0.472	10	30	in-vitro	KCEERN
Cc1cc(=O)oc2cc(O[C@H]3O[C@H](CO)[C@@H](OCCCCCC(=O)ON4C(=O)CCC4=O)[C@H](O)[C@@H]3O)ccc12	ZINC000077303648	553662371	/nfs/dbraw/zinc/66/23/71/553662371.db2.gz	RBZIGRUIFAFDSQ-BEGWYFQMSA-N	0	0	549.529	0.472	10	30	in-vitro	KCEERN
C=CCOC(=O)[C@H]1O[C@@H](OC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)[C@H](O)[C@H](O)[C@@H]1O	ZINC000077311502	553662645	/nfs/dbraw/zinc/66/26/45/553662645.db2.gz	BLQWZURKRLWLDD-ULXRXBJISA-N	0	0	536.530	0.729	10	30	in-vitro	KCEERN
C=CCOC(=O)[C@H]1O[C@@H](OC(=O)CC/C(C)=C/Cc2c(O)c3c(c(C)c2OC)COC3=O)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077311504	553662704	/nfs/dbraw/zinc/66/27/04/553662704.db2.gz	BLQWZURKRLWLDD-KWKKSNATSA-N	0	0	536.530	0.729	10	30	in-vitro	KCEERN
COC(=O)/C=C/C(=O)c1cccc(O[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]2OC(C)=O)c1[N+](=O)[O-]	ZINC000077311891	553663325	/nfs/dbraw/zinc/66/33/25/553663325.db2.gz	GZEJVMGQFOJCDQ-WHIUSNHVSA-N	0	0	581.483	0.969	10	30	in-vitro	KCEERN
C=CCOC(=O)[C@H]1O[C@H](OC(=O)[C@@H]2C[C@@H]3CCC[C@@H]3N2C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)OCC)[C@@H](O)[C@H](O)[C@@H]1O	ZINC000077312783	553663990	/nfs/dbraw/zinc/66/39/90/553663990.db2.gz	JQZQIRYTAQBSMD-BXVPCYPOSA-N	0	0	632.707	0.379	10	30	in-vitro	KCEERN
C=CCOC(=O)[C@H]1O[C@H](OC(=O)[C@@H]2C[C@@H]3CCC[C@@H]3N2C(=O)[C@H](C)N[C@@H](CCc2ccccc2)C(=O)OCC)[C@@H](O)[C@@H](O)[C@@H]1O	ZINC000077312787	553664015	/nfs/dbraw/zinc/66/40/15/553664015.db2.gz	JQZQIRYTAQBSMD-UXRNVOTRSA-N	0	0	632.707	0.379	10	30	in-vitro	KCEERN
COC(=O)c1c(C)c2c(cc1O[C@@H]1O[C@@H](C)[C@H](OC)[C@@H](OC)[C@H]1OC)cc1c(c2O)C(=O)[C@]2(OC)C(=O)C=C(OC)[C@@H](O)[C@]2(O)C1=O	ZINC000082182196	562742127	/nfs/dbraw/zinc/74/21/27/562742127.db2.gz	OYEXGNNKRQPUBW-FJYHMNRNSA-N	0	0	660.625	0.778	10	30	in-vitro	KCEERN
C[C@@H]1NC(=O)[C@H](CCCCCC(=O)[C@@H]2CO2)NC(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O	ZINC000085601237	562753311	/nfs/dbraw/zinc/75/33/11/562753311.db2.gz	QMNUPNOLDLHVTB-IWDBHXEASA-N	0	0	512.607	0.626	10	30		KCEERN
NC(=[NH2+])NCCC[C@H](NC(=O)[C@@H](CC(=O)NO)Cc1ccc2ccccc2c1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCC(=O)[O-])C(N)=O	ZINC000095585221	562773543	/nfs/dbraw/zinc/77/35/43/562773543.db2.gz	BZKOMDWHRRVIDX-GKIXMTHWSA-N	0	0	743.822	0.686	10	30		KCEERN
C=C[C@@H]1[C@H](C[C@H]2CC(OC)(OC)C[C@H](CC(=O)CCc3ccc(O)cc3)O2)C(C(=O)OC)=CO[C@H]1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O	ZINC000096023918	290678647	/nfs/dbraw/zinc/67/86/47/290678647.db2.gz	XFPYZGYIBWUCDZ-ZKEMUXHQSA-N	0	0	666.717	0.859	10	30	biogenic	KCEERN
CC(=O)O[C@H]1[C@H]2O[C@H]2C[C@@H]2C(=O)[C@H](O)[C@H]3[C@@H]4[C@@H](O)[C@@H]5[C@H]([C@H](C)[C@@H]6O[C@@]67OC(=O)[C@@](C)(O)[C@]57C)[C@@]4(C)[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]3[C@@]12C	ZINC000096914863	553758195	/nfs/dbraw/zinc/75/81/95/553758195.db2.gz	BWKYBGRKQMTOQL-MPOFNYKTSA-N	0	0	676.712	0.053	10	30	biogenic	KCEERN
C#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC#CC	ZINC000100007973	554179324	/nfs/dbraw/zinc/17/93/24/554179324.db2.gz	KGXNXQGBOKAKLX-UHFFFAOYSA-N	0	0	520.505	0.708	10	30		KCEERN
CO[C@H]1O[C@H](CO)[C@@H](O)[C@H](OS(=O)(=O)c2ccc(C)cc2)[C@H]1OS(=O)(=O)c1ccc(C)cc1	ZINC000100378343	554361669	/nfs/dbraw/zinc/36/16/69/554361669.db2.gz	ZRPKCOWUMBBQTQ-ADAARDCZSA-N	0	0	502.563	0.876	10	30		KCEERN
CC#CCn1c(N2CCC[C@H](NC(N)=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C	ZINC000407986250	572156341	/nfs/dbraw/zinc/15/63/41/572156341.db2.gz	QWRPIDPNVOGFFM-KRWDZBQOSA-N	0	0	515.578	0.857	10	30		KCEERN
CC#CCn1c(N2CCC[C@@H](NC(N)=O)C2)nc2c1c(=O)n(Cc1nc(C)c3ccccc3n1)c(=O)n2C	ZINC000407986251	572156501	/nfs/dbraw/zinc/15/65/01/572156501.db2.gz	QWRPIDPNVOGFFM-QGZVFWFLSA-N	0	0	515.578	0.857	10	30		KCEERN
CO/N=C(\C(=O)Nc1nc(/C(=N/OC)C(=O)N[C@@H]2C(=O)N3C(C(=O)[O-])=C(C[N+]4(C)CCCC4)CS[C@@H]23)cs1)c1csc(N)n1	ZINC000575625349	717184293	/nfs/dbraw/zinc/18/42/93/717184293.db2.gz	KMTSWFKAQYRTIV-VMWUUMMXSA-O	0	0	664.772	0.501	10	30		KCEERN