smiles	zinc_id	prot_id	files.db2	substance.inchikey	net_charge	ph_mod_fk	substance.mwt	substance.logp	purchasable	reactive	features	tranche_name
COc1ccc(CCC(=O)c2c(O)cc(O[C@@H](CCC(=O)[O-])C(=O)[O-])cc2O)cc1O	ZINC000027431522	563042318	/nfs/dbraw/zinc/04/23/18/563042318.db2.gz	LIQCRCWHOPWUKQ-SFHVURJKSA-N	-2	0	434.397	2.324	1	0		IEAFRL
C[C@H]([NH2+][C@@H](CCc1ccccc1)P(=O)([O-])[O-])C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21	ZINC000096938624	563199767	/nfs/dbraw/zinc/19/97/67/563199767.db2.gz	WGYVKXQHRQXHDV-XFUTXVRSSA-N	-2	0	438.461	2.345	1	0		IEAFRL
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@@H](CC(=O)[O-])C(=O)[O-])c1	ZINC000028460492	563054950	/nfs/dbraw/zinc/05/49/50/563054950.db2.gz	RZSVJMNMQQUWJN-KRWDZBQOSA-N	-2	0	429.425	2.394	1	0		IEAFRL
COc1c(N2CCn3cc(C(=O)[O-])nc3C2)c(F)cc2c(=O)c(C(=O)[O-])cn(C3CC3)c21	ZINC000029123594	563074006	/nfs/dbraw/zinc/07/40/06/563074006.db2.gz	NXFRYXZHNHWMGK-UHFFFAOYSA-N	-2	0	442.403	2.097	1	0		IEAFRL
Cc1nc2ccc(CNc3ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])s3)cc2c(=O)[nH]1	ZINC000029343847	563078667	/nfs/dbraw/zinc/07/86/67/563078667.db2.gz	HXAMMRRSUKCSQJ-CQSZACIVSA-N	-2	0	444.469	2.365	1	0		IEAFRL
O=C([O-])[C@@H](CCC(=O)N1c2ccccc2C[C@@H]1C(=O)[O-])NC(=O)OCc1ccccc1	ZINC000034193479	563085737	/nfs/dbraw/zinc/08/57/37/563085737.db2.gz	QGHAKHPDYFMTMY-SJLPKXTDSA-N	-2	0	426.425	2.189	1	0		IEAFRL
CC[C@]1(OP(=O)([O-])[O-])c2cc3n(c(=O)c2COC1=O)Cc1cc2ccccc2nc1-3	ZINC000001611446	562923091	/nfs/dbraw/zinc/92/30/91/562923091.db2.gz	PRAQDADSDVOMGA-FQEVSTJZSA-N	-2	0	428.337	2.197	1	0		IEAFRL
CC(=O)N[C@H](C(=O)N1CCC[C@@H]1[P@](=O)([O-])C[C@@H](Cc1ccccc1)C(=O)[O-])C(C)C	ZINC000014976241	563016835	/nfs/dbraw/zinc/01/68/35/563016835.db2.gz	SEUJXYJXXTVJLF-QYZOEREBSA-N	-2	0	438.461	2.310	1	0		IEAFRL
CCc1cc(C(C)=O)c(O)cc1OCc1cccc(C(=O)N[C@H](CC(=O)[O-])C(=O)[O-])c1	ZINC000028460494	563054978	/nfs/dbraw/zinc/05/49/78/563054978.db2.gz	RZSVJMNMQQUWJN-QGZVFWFLSA-N	-2	0	429.425	2.394	1	0		IEAFRL
CC(C)C[C@H](O[P@](=O)([O-])[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000029343933	563078666	/nfs/dbraw/zinc/07/86/66/563078666.db2.gz	HXDXVKHKXNKZKA-DZKIICNBSA-N	-2	0	444.421	2.465	1	0		IEAFRL
O=C([O-])CC[C@H](NC(=O)c1ccc(Oc2nc3ccccc3nc2C(=O)[O-])cc1)C(=O)[O-]	ZINC000031897575	563083682	/nfs/dbraw/zinc/08/36/82/563083682.db2.gz	OEYLBZNPROVCHX-HNNXBMFYSA-N	-3	0	439.380	2.168	1	0		IEAFRL
O=C([O-])/C=C/c1ccc(NCc2cccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])c2)cc1	ZINC000072109757	563163247	/nfs/dbraw/zinc/16/32/47/563163247.db2.gz	WGSVUUSKLCPKTP-WGLAMXGCSA-N	-3	0	426.425	2.444	1	0		IEAFRL
Cc1cc2c(c(C(=O)NCC(=O)[O-])c1)Oc1c(cc(C)cc1C(=O)NCC(=O)[O-])S2	ZINC000001649652	562923781	/nfs/dbraw/zinc/92/37/81/562923781.db2.gz	SVAAASCIDOTRJA-UHFFFAOYSA-N	-2	0	430.438	2.189	1	0		IEAFRL
CC(C)C[C@H](O[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000013651486	562999142	/nfs/dbraw/zinc/99/91/42/562999142.db2.gz	MHNXJGAJYWTHAD-ZFWWWQNUSA-N	-2	0	430.394	2.076	1	0		IEAFRL
COC(=O)Nc1nc2cc([S@](=O)c3ccccc3)ccc2n1COP(=O)([O-])[O-]	ZINC000029134851	563076145	/nfs/dbraw/zinc/07/61/45/563076145.db2.gz	LPHSMCDSQGYWPZ-NDEPHWFRSA-N	-2	0	425.359	2.448	1	0		IEAFRL
C[C@@H](Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029567456	563082662	/nfs/dbraw/zinc/08/26/62/563082662.db2.gz	RZADSRPQWMYEEU-MEDUHNTESA-N	-2	0	440.456	2.386	1	0		IEAFRL
CC(=O)c1c([O-])c(Cc2c(O)c(C(C)=O)c([O-])c(C(C)=O)c2O)c(O)c(C(C)=O)c1[O-]	ZINC000014721974	563014925	/nfs/dbraw/zinc/01/49/25/563014925.db2.gz	OQALYYVWRAPBOC-UHFFFAOYSA-N	-3	0	432.381	2.321	1	0		IEAFRL
COc1ccc(CCC(=O)c2c(O)cc(O[C@H](CCC(=O)[O-])C(=O)[O-])cc2O)cc1O	ZINC000027431527	563042269	/nfs/dbraw/zinc/04/22/69/563042269.db2.gz	LIQCRCWHOPWUKQ-GOSISDBHSA-N	-2	0	434.397	2.324	1	0		IEAFRL
O=C([O-])[C@@H](CCC(=O)N1Cc2ccccc2C[C@H]1C(=O)[O-])NC(=O)OCc1ccccc1	ZINC000029342271	563078581	/nfs/dbraw/zinc/07/85/81/563078581.db2.gz	SDJMCKUORUESSF-MOPGFXCFSA-N	-2	0	440.452	2.184	1	0		IEAFRL
O=C([O-])[C@@H](CCC(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21)NC(=O)OCc1ccccc1	ZINC000029346013	563078691	/nfs/dbraw/zinc/07/86/91/563078691.db2.gz	IVXOVTQLQGFEFD-MHORFTMASA-N	-2	0	432.473	2.391	1	0		IEAFRL
O=C([O-])[C@H](CCC(=O)N1c2ccccc2C[C@H]1C(=O)[O-])NC(=O)OCc1ccccc1	ZINC000034193482	563085767	/nfs/dbraw/zinc/08/57/67/563085767.db2.gz	QGHAKHPDYFMTMY-WMZOPIPTSA-N	-2	0	426.425	2.189	1	0		IEAFRL
CC(C)C[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000066103197	563158547	/nfs/dbraw/zinc/15/85/47/563158547.db2.gz	GWFLQBWKXZMUCB-IRXDYDNUSA-N	-2	0	437.493	2.335	1	0		IEAFRL
COc1cccc(-c2nn(-c3cccc([P@](=O)([O-])CC(=O)[O-])c3)c3ncnc(N)c23)c1	ZINC000013538683	562992625	/nfs/dbraw/zinc/99/26/25/562992625.db2.gz	YUTBKAYRQZNAQK-UHFFFAOYSA-N	-2	0	439.368	2.054	1	0		IEAFRL
O=C([O-])CC[C@@H](NC(=O)c1ccc(SCc2ccc3nc[nH]c(=O)c3c2)cc1)C(=O)[O-]	ZINC000027993313	563048978	/nfs/dbraw/zinc/04/89/78/563048978.db2.gz	CWVPWDCSUUAZSZ-QGZVFWFLSA-N	-2	0	441.465	2.263	1	0		IEAFRL
C[C@H](NS(=O)(=O)c1ccc2ccccc2c1)[P@](=O)([O-])C[C@@H](CCC(=O)[O-])C(=O)[O-]	ZINC000028563211	563057638	/nfs/dbraw/zinc/05/76/38/563057638.db2.gz	MYJJEKKTMAKVKT-IUODEOHRSA-N	-3	0	443.414	2.300	1	0		IEAFRL
O=C([O-])CCCC(=O)N1CCN(c2cc3c(cc2F)c(=O)c(C(=O)[O-])cn3C2CC2)CC1	ZINC000039614017	563099175	/nfs/dbraw/zinc/09/91/75/563099175.db2.gz	OQUVHSGEPDBFSD-UHFFFAOYSA-N	-2	0	445.447	2.077	1	0		IEAFRL
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])C(=O)OC2	ZINC000096937327	563199574	/nfs/dbraw/zinc/19/95/74/563199574.db2.gz	BXZCAVDRFWEBDU-XPMGFOTESA-N	-2	0	449.456	2.083	1	0		IEAFRL
O=C([O-])CC[C@H](NC(=O)c1ccc(SCc2ccc3nc[nH]c(=O)c3c2)cc1)C(=O)[O-]	ZINC000027993317	563048950	/nfs/dbraw/zinc/04/89/50/563048950.db2.gz	CWVPWDCSUUAZSZ-KRWDZBQOSA-N	-2	0	441.465	2.263	1	0		IEAFRL
C[C@H](Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029567453	563082696	/nfs/dbraw/zinc/08/26/96/563082696.db2.gz	RZADSRPQWMYEEU-BZNIZROVSA-N	-2	0	440.456	2.386	1	0		IEAFRL
CC[C@@H](C)[C@H](NC(=O)N[C@@H](CCCCNC(=O)OCc1ccccc1)C(=O)[O-])C(=O)[O-]	ZINC000066104219	563158644	/nfs/dbraw/zinc/15/86/44/563158644.db2.gz	WLKPBQNNCGHZSN-PVAVHDDUSA-N	-2	0	437.493	2.335	1	0		IEAFRL
COc1c(C)c2c(c(O)c1C/C=C(\C)CCC(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])C(=O)OC2	ZINC000096937326	563199576	/nfs/dbraw/zinc/19/95/76/563199576.db2.gz	BXZCAVDRFWEBDU-GZOXUHRPSA-N	-2	0	449.456	2.083	1	0		IEAFRL
COc1cc([C@H]2c3c(cc(OC)c(O)c3OC)C=C(C(=O)[O-])[C@@H]2C(=O)[O-])cc(OC)c1O	ZINC000014766502	563015150	/nfs/dbraw/zinc/01/51/50/563015150.db2.gz	MQRBOKLXGOXXGG-RDJZCZTQSA-N	-2	0	446.408	2.447	1	0		IEAFRL
Cc1nc2ccc(Sc3ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc3)cc2c(=O)[nH]1	ZINC000013822839	563010242	/nfs/dbraw/zinc/01/02/42/563010242.db2.gz	MKDBWYCLGUTBPW-KRWDZBQOSA-N	-2	0	441.465	2.431	1	0		IEAFRL
O=C([O-])CC[C@H](NC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)[O-])cc1)C(=O)[O-]	ZINC000017255028	563021914	/nfs/dbraw/zinc/02/19/14/563021914.db2.gz	JUIRKEQWLVRSKT-HNNXBMFYSA-N	-3	0	438.396	2.119	1	0		IEAFRL
O=C([O-])[C@H](OC(=O)c1ccc(F)c(F)c1)[C@H](OC(=O)c1ccc(F)c(F)c1)C(=O)[O-]	ZINC000027557020	563043808	/nfs/dbraw/zinc/04/38/08/563043808.db2.gz	JCZWQKFRLKCJDO-OKILXGFUSA-N	-2	0	430.262	2.163	1	0		IEAFRL
COc1cc2c([O-])c(Cc3c([O-])c4cc(OC)c(O)cc4oc3=O)c(=O)oc2cc1O	ZINC000049050982	563136853	/nfs/dbraw/zinc/13/68/53/563136853.db2.gz	QHDIKYSTRCDTAY-UHFFFAOYSA-N	-2	0	428.349	2.330	1	0		IEAFRL
O=C1Nc2ccc(S(=O)(=O)NCCCCCCOP(=O)([O-])[O-])c3cccc1c23	ZINC000049113335	563138558	/nfs/dbraw/zinc/13/85/58/563138558.db2.gz	YCOUCZQWAPPHCR-UHFFFAOYSA-N	-2	0	428.403	2.354	1	0		IEAFRL
CC(C)C[C@H](O[P@](=O)([O-])[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)[O-]	ZINC000058562353	563144470	/nfs/dbraw/zinc/14/44/70/563144470.db2.gz	HXDXVKHKXNKZKA-FMKPAKJESA-N	-2	0	444.421	2.465	1	0		IEAFRL
O=C([O-])c1cc(C(O)(c2ccc(O)c(C(=O)[O-])c2)c2ccc(O)c(C(=O)[O-])c2)ccc1O	ZINC000027092379	563039285	/nfs/dbraw/zinc/03/92/85/563039285.db2.gz	HLOZTRLQBMUCQJ-UHFFFAOYSA-N	-3	0	440.360	2.182	1	0		IEAFRL
O=C([O-])CCNC(=O)c1cc(-c2cccc3ccccc32)cc(C(=O)NCCC(=O)[O-])n1	ZINC000029128812	563075226	/nfs/dbraw/zinc/07/52/26/563075226.db2.gz	QRHXNVNCCIQFIG-UHFFFAOYSA-N	-2	0	435.436	2.311	1	0		IEAFRL
O=C([O-])CC[C@H](NC(=O)CCCCCNC(=O)NC12CC3CC(CC(C3)C1)C2)C(=O)[O-]	ZINC000040576667	563105367	/nfs/dbraw/zinc/10/53/67/563105367.db2.gz	PYOUZUBPSUAZRC-ATFGOMPUSA-N	-2	0	437.537	2.249	1	0		IEAFRL
C[C@H]([NH2+][C@H](CCc1ccccc1)P(=O)([O-])[O-])C(=O)N1[C@H](C(=O)[O-])C[C@@H]2CCCC[C@@H]21	ZINC000096938625	563199828	/nfs/dbraw/zinc/19/98/28/563199828.db2.gz	WGYVKXQHRQXHDV-GBBGEASQSA-N	-2	0	438.461	2.345	1	0		IEAFRL
O=C([O-])CC[C@@H](NC(=O)c1ccc(Nc2nc3ccccc3nc2C(=O)[O-])cc1)C(=O)[O-]	ZINC000001855916	562924951	/nfs/dbraw/zinc/92/49/51/562924951.db2.gz	JUIRKEQWLVRSKT-OAHLLOKOSA-N	-3	0	438.396	2.119	1	0		IEAFRL
O=C([O-])[C@@H](OC(=O)c1ccc(F)c(F)c1)[C@H](OC(=O)c1ccc(F)c(F)c1)C(=O)[O-]	ZINC000027557022	563043821	/nfs/dbraw/zinc/04/38/21/563043821.db2.gz	JCZWQKFRLKCJDO-KBPBESRZSA-N	-2	0	430.262	2.163	1	0		IEAFRL
C[C@H](Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)N[C@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029567458	563082716	/nfs/dbraw/zinc/08/27/16/563082716.db2.gz	RZADSRPQWMYEEU-BDJLRTHQSA-N	-2	0	440.456	2.386	1	0		IEAFRL
CC(C)C[C@H](O[P@](=O)([O-])[C@@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)[O-]	ZINC000040655656	563105842	/nfs/dbraw/zinc/10/58/42/563105842.db2.gz	HXDXVKHKXNKZKA-YCPHGPKFSA-N	-2	0	444.421	2.465	1	0		IEAFRL
COc1cc(-c2cc(=O)c3c(O)cc([O-])cc3o2)cc(OC)c1OC(=O)NCC(=O)[O-]	ZINC000066113800	563159167	/nfs/dbraw/zinc/15/91/67/563159167.db2.gz	ACLUEKMKWVGRLB-UHFFFAOYSA-N	-2	0	431.353	2.061	1	0		IEAFRL
CC(C)C[C@H](O[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@H](C)C(=O)[O-]	ZINC000040651028	563105794	/nfs/dbraw/zinc/10/57/94/563105794.db2.gz	MHNXJGAJYWTHAD-HIFRSBDPSA-N	-2	0	430.394	2.076	1	0		IEAFRL
Cc1cc(Cl)cc([N-]S(=O)(=O)c2ccc(-n3ncc(=O)[n-]c3=O)cc2Cl)c1	ZINC000026020311	563028654	/nfs/dbraw/zinc/02/86/54/563028654.db2.gz	FRWGATSOUHKYBO-UHFFFAOYSA-N	-2	0	427.269	2.337	1	0		IEAFRL
COC(=O)Nc1nc2cc([S@@](=O)c3ccccc3)ccc2n1COP(=O)([O-])[O-]	ZINC000029134848	563076070	/nfs/dbraw/zinc/07/60/70/563076070.db2.gz	LPHSMCDSQGYWPZ-MUUNZHRXSA-N	-2	0	425.359	2.448	1	0		IEAFRL
O=C([O-])[C@H](CCC(=O)N1c2ccccc2C[C@@H]1C(=O)[O-])NC(=O)OCc1ccccc1	ZINC000034193478	563085744	/nfs/dbraw/zinc/08/57/44/563085744.db2.gz	QGHAKHPDYFMTMY-FUHWJXTLSA-N	-2	0	426.425	2.189	1	0		IEAFRL
CCO[P@](=O)([O-])N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)[O-]	ZINC000013861225	563012736	/nfs/dbraw/zinc/01/27/36/563012736.db2.gz	BTNRHCBRXWWVAK-IRXDYDNUSA-N	-2	0	425.422	2.421	1	0		IEAFRL
Cc1ccc([N-]S(=O)(=O)c2ccc(-n3ncc(=O)[n-]c3=O)cc2Cl)cc1Cl	ZINC000026023841	563028775	/nfs/dbraw/zinc/02/87/75/563028775.db2.gz	DDQDNPIUWCIXGR-UHFFFAOYSA-N	-2	0	427.269	2.337	1	0		IEAFRL
CC(C)[C@H]([NH2+]CP(=O)([O-])[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000001540174	562922653	/nfs/dbraw/zinc/92/26/53/562922653.db2.gz	NVOGZCACYSGYEQ-OALUTQOASA-N	-2	0	434.429	2.215	1	0		IEAFRL
O=C([O-])[C@H](OC(=O)c1ccc(F)c(F)c1)[C@@H](OC(=O)c1ccc(F)c(F)c1)C(=O)[O-]	ZINC000013556387	562993180	/nfs/dbraw/zinc/99/31/80/562993180.db2.gz	JCZWQKFRLKCJDO-ZIAGYGMSSA-N	-2	0	430.262	2.163	1	0		IEAFRL
CC(C)C[C@H](C[P@](=O)([O-])CNC(=O)OCc1ccccc1)C(=O)N[C@@H](C)C(=O)[O-]	ZINC000013651494	562999161	/nfs/dbraw/zinc/99/91/61/562999161.db2.gz	MLMDXZWBKZKHCA-GOEBONIOSA-N	-2	0	428.422	2.392	1	0		IEAFRL
C[C@H](N[C@@H](CCc1ccccc1)C(=O)[O-])C(=O)N1N=C(c2ccccc2)S[C@H]1C(=O)[O-]	ZINC000027518358	563042610	/nfs/dbraw/zinc/04/26/10/563042610.db2.gz	PCQQDJVLVOLLQJ-VHFSOBRXSA-N	-2	0	441.509	2.398	1	0		IEAFRL
C[C@@H](Cc1coc2nc(N)cc(N)c12)c1ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc1	ZINC000029567449	563082656	/nfs/dbraw/zinc/08/26/56/563082656.db2.gz	RZADSRPQWMYEEU-ZBEGNZNMSA-N	-2	0	440.456	2.386	1	0		IEAFRL
O=C([O-])CC[C@@H](NC(=O)c1ccc(Oc2nc3ccccc3nc2C(=O)[O-])cc1)C(=O)[O-]	ZINC000001654702	562923973	/nfs/dbraw/zinc/92/39/73/562923973.db2.gz	OEYLBZNPROVCHX-OAHLLOKOSA-N	-3	0	439.380	2.168	1	0		IEAFRL
CC(C)CN(C[C@H](O)C(=O)[O-])C(=O)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)[O-]	ZINC000001890763	562925243	/nfs/dbraw/zinc/92/52/43/562925243.db2.gz	MKODWSWFPOSLLD-PMACEKPBSA-N	-2	0	428.485	2.462	1	0		IEAFRL
Cc1c(Sc2ccc(C(=O)N[C@@H](CCC(=O)[O-])C(=O)[O-])cc2)[nH]c2nc(C)nc(N)c12	ZINC000028655617	563061305	/nfs/dbraw/zinc/06/13/05/563061305.db2.gz	ZUJRWGYGHQCQBY-ZDUSSCGKSA-N	-2	0	443.485	2.356	1	0		IEAFRL