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-])[C@H]1O[C@@H](Oc2ccc([C@@H]3[C@@H](CC[C@H](O)c4ccc(F)cc4)C(=O)N3c3ccc(F)cc3)cc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000003975560	552424221	/nfs/dbraw/zinc/42/42/21/552424221.db2.gz	UOFYCFMTERCNEW-ADEYADIWSA-N	-1	0	585.556	2.454	10	0	in-vivo	KEAERM
CCC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCSC)C(=O)N[C@@H](CC(=O)[O-])C(=O)N[C@@H](Cc1ccccc1)C(N)=O	ZINC000011616168	561709787	/nfs/dbraw/zinc/70/97/87/561709787.db2.gz	CAVZBWFUMSXZFB-LJWNLINESA-N	-1	0	710.854	2.404	10	0	in-man	KEAERM
C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@H](O)[C@H](O)[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C	ZINC000030729371	574413980	/nfs/dbraw/zinc/41/39/80/574413980.db2.gz	XSOLDPYUICCHJX-QZEPYOAJSA-N	-1	0	515.713	2.368	10	0	endogenous,in-man	KEAERM
Cc1cc(C[C@H](NS(=O)(=O)c2ccccc2)c2nc3ccccc3[nH]2)ccc1N1CC(=O)[N-]S1(=O)=O	ZINC000049756883	562675308	/nfs/dbraw/zinc/67/53/08/562675308.db2.gz	YLNOMGVKHWICPM-NRFANRHFSA-N	-1	0	525.612	2.315	10	0		KEAERM
Cn1c(CCCC(=O)[O-])nc2cc(N(CCO)CCOC(=O)CCCc3nc4cc(N(CCO)CCO)ccc4n3C)ccc21	ZINC000077272280	553656982	/nfs/dbraw/zinc/65/69/82/553656982.db2.gz	VHWAIJZTTMEEBD-UHFFFAOYSA-N	-1	0	624.739	2.023	10	0	in-vitro	KEAERM
O=C([O-])[C@H]1O[C@@H](Oc2ccc3c(c2)[C@]24CCCC[C@@H]2[C@H](C3)N(C(=O)OCc2ccccc2)CC4)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077272862	553657244	/nfs/dbraw/zinc/65/72/44/553657244.db2.gz	TWXLLCNCSDELMS-ZZJDVIINSA-N	-1	0	553.608	2.353	10	0	in-vitro	KEAERM
O=C([O-])[C@H]1O[C@@H](Oc2ccc3c(c2)[C@]24CCCC[C@H]2[C@H](C3)N(C(=O)OCc2ccccc2)CC4)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077272867	553657306	/nfs/dbraw/zinc/65/73/06/553657306.db2.gz	TWXLLCNCSDELMS-WJHIJYLWSA-N	-1	0	553.608	2.353	10	0	in-vitro	KEAERM
O=C([O-])[C@H]1O[C@@H](Oc2cc(CCNC(=O)OCc3ccccc3)ccc2OCc2ccccc2)[C@H](O)[C@@H](O)[C@@H]1O	ZINC000077272934	553657257	/nfs/dbraw/zinc/65/72/57/553657257.db2.gz	DCJLCWVLYAXLSG-NLMMERCGSA-N	-1	0	553.564	2.006	10	0	in-vitro	KEAERM
COC(=O)[C@H]1O[C@@H](Oc2ccc(-c3coc4cc([O-])ccc4c3=O)cc2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077286264	553658447	/nfs/dbraw/zinc/65/84/47/553658447.db2.gz	OEHGYXIWHZGKDA-YYDZWWTMSA-N	-1	0	570.503	2.237	10	0	in-vitro	KEAERM
CCCCc1ncc(/C=C(\Cc2cccs2)C(=O)[O-])n1Cc1ccc(C(=O)O[C@@H]2O[C@H](C(=O)OC)[C@@H](O)[C@H](O)[C@H]2O)cc1	ZINC000077292133	553659345	/nfs/dbraw/zinc/65/93/45/553659345.db2.gz	SHPCNVYTZHMNHD-DYPKEHDCSA-N	-1	0	614.673	2.184	10	0	in-vitro	KEAERM
O=C([O-])[C@@H]1O[C@H](OCCN2CCN(CCCN3c4ccccc4Sc4ccc(C(F)(F)F)cc43)CC2)[C@@H](O)[C@H](O)[C@H]1O	ZINC000077292770	553659767	/nfs/dbraw/zinc/65/97/67/553659767.db2.gz	FPAXYGQWHAIDFV-NUPXYHBHSA-N	-1	0	613.655	2.225	10	0	in-vitro	KEAERM
CCCCC1=NC2(CCCC2)C(=O)N1Cc1ccc(-c2ccccc2-c2nnn([C@H]3O[C@@H](C(=O)[O-])[C@H](O)[C@@H](O)[C@@H]3O)n2)cc1	ZINC000077301308	553660936	/nfs/dbraw/zinc/66/09/36/553660936.db2.gz	FVBDVTHTYLLSQE-CBNWRBMVSA-N	-1	0	604.664	2.316	10	0	in-vitro	KEAERM
CC(=O)OC[C@H]1O[C@@H](n2cnc3c2nc(=O)[n-]c3Sc2ccc(C)cc2)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000077303275	553662026	/nfs/dbraw/zinc/66/20/26/553662026.db2.gz	FGOSQAPWZULDRY-WGQQHEPDSA-N	-1	0	516.532	2.315	10	0	in-vitro	KEAERM
CCCCCc1cc(O)c2c(c1)OC(C)(C)[C@@H]1CCC(C(=O)O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)=C[C@@H]21	ZINC000077319291	553664816	/nfs/dbraw/zinc/66/48/16/553664816.db2.gz	UWXZAZRSQQLWKH-XUEDFLTMSA-N	-1	0	520.575	2.151	10	0	in-vitro	KEAERM
C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C	ZINC000082045407	574416616	/nfs/dbraw/zinc/41/66/16/574416616.db2.gz	WBWWGRHZICKQGZ-FREJXKSPSA-N	-1	0	515.713	2.368	10	0	endogenous,in-man	KEAERM
CC[C@@H](C(=O)N[C@@H](CC(=O)[O-])C(=O)COc1c(F)c(F)cc(F)c1F)n1cccc(NC(=O)OC)c1=O	ZINC000082158134	562741021	/nfs/dbraw/zinc/74/10/21/562741021.db2.gz	WQNDPVUOABHOHK-KBPBESRZSA-N	-1	0	531.415	2.142	10	0		KEAERM
N[C@H](COCCOCCOCCOCCOCCC(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000095483595	553702225	/nfs/dbraw/zinc/70/22/25/553702225.db2.gz	HTVDDDUIAUMLLD-AREMUKBSSA-N	-1	0	531.602	2.227	10	0		KEAERM
N[C@@H](COCCOCCOCCOCCOCCC(=O)[O-])C(=O)OCC1c2ccccc2-c2ccccc21	ZINC000095483596	553702241	/nfs/dbraw/zinc/70/22/41/553702241.db2.gz	HTVDDDUIAUMLLD-SANMLTNESA-N	-1	0	531.602	2.227	10	0		KEAERM
CC(C)C[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)[O-]	ZINC000095725670	553710606	/nfs/dbraw/zinc/71/06/06/553710606.db2.gz	UJGONYDKKYTFPA-WWPJHQMMSA-N	-1	0	637.734	2.032	10	0		KEAERM
CC(C)C[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)[O-]	ZINC000095725672	553710656	/nfs/dbraw/zinc/71/06/56/553710656.db2.gz	UJGONYDKKYTFPA-IWVFXYMLSA-N	-1	0	637.734	2.032	10	0		KEAERM
CCC1=C(C)CN(C(=O)NCCc2ccc(S(=O)(=O)[N-]C(=O)N[C@H]3CC[C@H](CO)CC3)cc2)C1=O	ZINC000103569231	555450763	/nfs/dbraw/zinc/45/07/63/555450763.db2.gz	YUNQMQLWOOVHKI-KDURUIRLSA-N	-1	0	506.625	2.046	10	0	in-vitro	KEAERM
CC(C)[C@H](NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCC(=O)[O-])C(C)C	ZINC000103612653	555455987	/nfs/dbraw/zinc/45/59/87/555455987.db2.gz	IHPNOALCDJYUFG-VJTSUQJLSA-N	-1	0	635.759	2.459	10	0		KEAERM
CC(C)[C@@H](NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)NCC(=O)[O-])C(C)C	ZINC000103612657	555455989	/nfs/dbraw/zinc/45/59/89/555455989.db2.gz	IHPNOALCDJYUFG-PZUNEJSGSA-N	-1	0	635.759	2.459	10	0		KEAERM
CC(C)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCC(=O)[O-]	ZINC000103612660	555455981	/nfs/dbraw/zinc/45/59/81/555455981.db2.gz	IHPNOALCDJYUFG-GPXOXTDOSA-N	-1	0	635.759	2.459	10	0		KEAERM
CC(C)[C@@H](NC(=O)[C@H](NC(=O)[C@@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCC(=O)[O-]	ZINC000103612664	555455969	/nfs/dbraw/zinc/45/59/69/555455969.db2.gz	IHPNOALCDJYUFG-QLBJFCOMSA-N	-1	0	635.759	2.459	10	0		KEAERM
[NH3+][C@@H](Cc1cc(I)c(Oc2cc(I)c(O[C@@H]3O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]3O)c(I)c2)c(I)c1)C(=O)[O-]	ZINC000150338767	571457096	/nfs/dbraw/zinc/45/70/96/571457096.db2.gz	RGHRJBIKIYUHEV-OBOXGAGSSA-N	-1	0	952.996	2.123	10	0	endogenous,world	KEAERM
CCCCOc1ccc2c(c1)Oc1cc(O[P@@](=O)([O-])O[C@@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)ccc1[C@]21OC(=O)c2ccccc21	ZINC000150348432	571461069	/nfs/dbraw/zinc/46/10/69/571461069.db2.gz	KOWMTMCMAWTNLG-JMPYDBPOSA-N	-1	0	630.539	2.116	10	0	in-vitro	KEAERM
CCCCOc1ccc2c(c1)Oc1cc(O[P@@](=O)([O-])O[C@@H]3[C@H](O)[C@H](O)[C@@H](O)[C@H](O)[C@H]3O)ccc1[C@@]21OC(=O)c2ccccc21	ZINC000150348434	571461100	/nfs/dbraw/zinc/46/11/00/571461100.db2.gz	KOWMTMCMAWTNLG-KJVIAYSWSA-N	-1	0	630.539	2.116	10	0	in-vitro	KEAERM
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cc2c(cc1Cl)[C@]1(OC(=O)c3ccccc31)c1cc(Cl)c(OCC(=O)[O-])cc1O2	ZINC000150352129	571462354	/nfs/dbraw/zinc/46/23/54/571462354.db2.gz	JWUKZGNCJZUOTH-ZNFYRJFQSA-N	-1	0	662.431	2.347	10	0		KEAERM
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1Oc1cc2c(cc1Cl)[C@@]1(OC(=O)c3ccccc31)c1cc(Cl)c(OCC(=O)[O-])cc1O2	ZINC000150352131	571462349	/nfs/dbraw/zinc/46/23/49/571462349.db2.gz	JWUKZGNCJZUOTH-CWSUTSDQSA-N	-1	0	662.431	2.347	10	0		KEAERM
CC(=O)N[C@H]1[C@H](O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000159014553	571529834	/nfs/dbraw/zinc/52/98/34/571529834.db2.gz	OXLCJWGAUPPZQJ-ZJFLVNNCSA-N	-1	0	670.668	2.040	10	0		KEAERM
O=C(OC[C@@H]1O[C@H](n2ncc(=O)[n-]c2=O)[C@@H](OC(=O)c2ccccc2)[C@@H]1OC(=O)c1ccccc1)c1ccccc1	ZINC000169301607	562852948	/nfs/dbraw/zinc/85/29/48/562852948.db2.gz	SRPSJMLVXZRXTM-VHXCZSFDSA-N	-1	0	557.515	2.137	10	0		KEAERM
CC(C)C[C@@H](NC(=O)[C@@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)[O-]	ZINC000215749424	571585775	/nfs/dbraw/zinc/58/57/75/571585775.db2.gz	UJGONYDKKYTFPA-GEBXHLAXSA-N	-1	0	637.734	2.032	10	0		KEAERM
CC(C)C[C@@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(=O)[O-]	ZINC000215749519	571585765	/nfs/dbraw/zinc/58/57/65/571585765.db2.gz	UJGONYDKKYTFPA-HFASVGIHSA-N	-1	0	637.734	2.032	10	0		KEAERM
O=C([O-])c1ccc(CN2CCN3C(=O)c4ccccc4OCC[C@@H]4CC[C@@H](NC(=O)C5CCOCC5)[C@@H](CNC(=O)[C@@H]3C2)O4)cc1	ZINC000253395963	572283950	/nfs/dbraw/zinc/28/39/50/572283950.db2.gz	CVOCUXOFZKIHFK-RKDXIHMYSA-N	-1	0	634.730	2.069	10	0		KEAERM
CC(C)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCC(=O)[O-]	ZINC000253495536	572291647	/nfs/dbraw/zinc/29/16/47/572291647.db2.gz	IHPNOALCDJYUFG-CAOCKLPOSA-N	-1	0	635.759	2.459	10	0		KEAERM
CC(C)[C@H](NC(=O)[C@@H](NC(=O)[C@H](CCCCNC(=O)OCc1ccccc1)NC(=O)OC(C)(C)C)C(C)C)C(=O)NCC(=O)[O-]	ZINC000253495537	572291643	/nfs/dbraw/zinc/29/16/43/572291643.db2.gz	IHPNOALCDJYUFG-HVCNVCAESA-N	-1	0	635.759	2.459	10	0		KEAERM
C[C@H](CCC(=O)NCCS(=O)(=O)[O-])[C@@H]1CC[C@@H]2[C@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]21C	ZINC000261498854	571863206	/nfs/dbraw/zinc/86/32/06/571863206.db2.gz	WBWWGRHZICKQGZ-UJVAPNIXSA-N	-1	0	515.713	2.368	10	0	endogenous,in-man	KEAERM
CC(=O)N[C@H]1[C@H](O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000301320163	572143636	/nfs/dbraw/zinc/14/36/36/572143636.db2.gz	OXLCJWGAUPPZQJ-HALGECDOSA-N	-1	0	670.668	2.040	10	0		KEAERM
CC(=O)N[C@H]1[C@H](O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000301320164	572143578	/nfs/dbraw/zinc/14/35/78/572143578.db2.gz	OXLCJWGAUPPZQJ-HKIGCYMTSA-N	-1	0	670.668	2.040	10	0		KEAERM
CC(=O)N[C@H]1[C@H](O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O	ZINC000301320165	572143702	/nfs/dbraw/zinc/14/37/02/572143702.db2.gz	OXLCJWGAUPPZQJ-NZBNMETISA-N	-1	0	670.668	2.040	10	0		KEAERM
CC(=O)N[C@H]1[C@H](O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@@H](COC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000301320166	572144089	/nfs/dbraw/zinc/14/40/89/572144089.db2.gz	OXLCJWGAUPPZQJ-RJHBJDOGSA-N	-1	0	670.668	2.040	10	0		KEAERM
CC(=O)N[C@H]1[C@H](O[C@H](C)[C@H](NC(=O)OCC2c3ccccc3-c3ccccc32)C(=O)[O-])O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O	ZINC000301320167	572144035	/nfs/dbraw/zinc/14/40/35/572144035.db2.gz	OXLCJWGAUPPZQJ-USIYEKRGSA-N	-1	0	670.668	2.040	10	0		KEAERM