smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCn1ccnc1[C@@H]1OCC[C@H]1C(=O)N[C@@H]1CCC[C@@H](C(F)(F)F)C1 ZINC000328961850 1083244388 /nfs/dbraw/zinc/24/43/88/1083244388.db2.gz QHQUPFLVNYXRNY-AAVRWANBSA-N 0 0 359.392 4.058 10 30 FIEERN Cc1nc([C@H](C)NC(=O)[C@@H]2CCCO[C@H]2c2ccnn2C(C)C)cs1 ZINC000329012702 1083801661 /nfs/dbraw/zinc/80/16/61/1083801661.db2.gz ITUJYBNXHFKJIH-DXCKQFNASA-N 0 0 362.499 4.414 10 30 FIEERN Cc1csc([C@@H]2CCCCN2C(=O)CCNC(=O)C2CCCCC2)n1 ZINC000329092463 1085358318 /nfs/dbraw/zinc/35/83/18/1085358318.db2.gz JWIPZVOPAWNJLL-INIZCTEOSA-N 0 0 363.527 4.432 10 30 FIEERN O=C(Nc1cnn(-c2ccccc2)c1C(F)(F)F)N1CC[C@H]2CCC[C@H]21 ZINC000330248403 1085848402 /nfs/dbraw/zinc/84/84/02/1085848402.db2.gz GCRZFLOMPFUUER-IUODEOHRSA-N 0 0 364.371 4.311 10 30 FIEERN C[C@]12CCCN1C(=O)N(c1cccc(NC(=O)C3CCCCC3)c1)C2=O ZINC000329483447 1086986186 /nfs/dbraw/zinc/98/61/86/1086986186.db2.gz RWQGXBUXNCOFDB-HXUWFJFHSA-N 0 0 355.438 4.176 10 30 FIEERN Cc1c(C(=O)N[C@@H]2CCCc3cc(F)ccc32)nnn1CC1CCCC1 ZINC000329824543 1087440546 /nfs/dbraw/zinc/44/05/46/1087440546.db2.gz BMEZZPKZKZEVMK-GOSISDBHSA-N 0 0 356.445 4.298 10 30 FIEERN C[C@H](NC(=O)Nc1ccc(N2CCCCC2)c2ncccc12)[C@H]1CCCO1 ZINC000329895341 1087674157 /nfs/dbraw/zinc/67/41/57/1087674157.db2.gz BVFGPPDTIKXYII-HNAYVOBHSA-N 0 0 368.481 4.119 10 30 FIEERN O=C(NC1CC(c2cccc(Cl)c2)C1)N1CC[C@]2(O)CCCC[C@H]2C1 ZINC000330145594 1089793409 /nfs/dbraw/zinc/79/34/09/1089793409.db2.gz HKZRGOYFZSZMBQ-RXAXTNIFSA-N 0 0 362.901 4.127 10 30 FIEERN N#C[C@H]1CCC[C@@H]1NC(=O)N[C@H]1C[C@H](c2ccc(Cl)c(Cl)c2)C1 ZINC000332857252 1092941165 /nfs/dbraw/zinc/94/11/65/1092941165.db2.gz IDUNTKOIBYALTG-JXFSHQFZSA-N 0 0 352.265 4.231 10 30 FIEERN N#C[C@H]1CCC[C@@H]1NC(=O)Nc1ccc(N2CCCCC2)c2ncccc12 ZINC000332937346 1092966276 /nfs/dbraw/zinc/96/62/76/1092966276.db2.gz NRBVWEZNEVKVBI-WBVHZDCISA-N 0 0 363.465 4.039 10 30 FIEERN Cc1cc(Br)c(NC(=O)N[C@H]2CCC[C@@H]2C#N)cc1Cl ZINC000408441405 1093212711 /nfs/dbraw/zinc/21/27/11/1093212711.db2.gz DREIOCOXJSVNSE-SKDRFNHKSA-N 0 0 356.651 4.225 10 30 FIEERN N#C[C@]1(C(=O)N[C@H]2CCc3cc(Br)ccc32)CC12CCCC2 ZINC000333175860 1093678995 /nfs/dbraw/zinc/67/89/95/1093678995.db2.gz LJQNHQQXDCHFBM-YJBOKZPZSA-N 0 0 359.267 4.027 10 30 FIEERN Cc1nnc2ccc(C(=O)N[C@@H]3CC4(CCCC4)Oc4ccccc43)cn12 ZINC000329008732 1094711716 /nfs/dbraw/zinc/71/17/16/1094711716.db2.gz NVFMMKOWLLXJSF-QGZVFWFLSA-N 0 0 362.433 4.179 10 30 FIEERN Cc1cc(C)cc(NC(=O)[C@@H](C)N2CC[C@@H](c3nc(C4CC4)no3)C2)c1 ZINC000329014601 1094712289 /nfs/dbraw/zinc/71/22/89/1094712289.db2.gz FVSVDLXCHDXHGP-GDBMZVCRSA-N 0 0 354.454 4.030 10 30 FIEERN [O-]C(Nc1ccccc1F)=[NH+]c1cccc2c1CCCN2[C@@H]1CCOC1 ZINC000329169818 1094764460 /nfs/dbraw/zinc/76/44/60/1094764460.db2.gz JITRBPPSCXUQSQ-CQSZACIVSA-N 0 0 355.413 4.025 10 30 FIEERN O=C(Nc1cnc2c(c1)CCCC2)N1CCC[C@H]1c1nc2ccccc2[nH]1 ZINC000329462568 1094919927 /nfs/dbraw/zinc/91/99/27/1094919927.db2.gz QFJAAVYMLYIVLS-IBGZPJMESA-N 0 0 361.449 4.219 10 30 FIEERN CC1(C)C[C@H](NC(=O)N2CC3(CCC3)[C@@H]2[C@@H]2CCCO2)c2ccccc2O1 ZINC000329626579 1095017125 /nfs/dbraw/zinc/01/71/25/1095017125.db2.gz UALXJQJKDAEGRI-WDSOQIARSA-N 0 0 370.493 4.236 10 30 FIEERN CC(C)n1ncc2c1C[C@H](NC(=O)[C@@H]1CC(=O)Nc3ccccc31)CC2 ZINC000329723440 1095220214 /nfs/dbraw/zinc/22/02/14/1095220214.db2.gz BGEKEWIRAOKSIS-GDBMZVCRSA-N 0 0 352.438 4.053 10 30 FIEERN CC1(C)[C@H](NC(=O)C[C@@H]2Sc3ccccc3NC2=O)[C@@H]2CCCO[C@@H]21 ZINC000329744905 1095247562 /nfs/dbraw/zinc/24/75/62/1095247562.db2.gz YCWKBGSQOLYVQJ-WPUCRFQZSA-N 0 0 360.479 4.299 10 30 FIEERN CCn1nccc1[C@@H]1OCC[C@H]1CNC(=O)[C@@H]1CCCc2sccc21 ZINC000329973784 1095334002 /nfs/dbraw/zinc/33/40/02/1095334002.db2.gz YWFJXIUZMIZVRW-JCKWVBRZSA-N 0 0 359.495 4.119 10 30 FIEERN CCn1nccc1[C@@H]1OCC[C@H]1CNC(=O)[C@@H]1CCC[C@@H](C(F)(F)F)C1 ZINC000329970881 1095334149 /nfs/dbraw/zinc/33/41/49/1095334149.db2.gz XJCLJIHZKPYNDR-HLPPOEQASA-N 0 0 373.419 4.306 10 30 FIEERN CCn1nccc1[C@@H]1OCC[C@H]1CNC(=O)[C@@H]1CCC[C@H](C(F)(F)F)C1 ZINC000329970882 1095334585 /nfs/dbraw/zinc/33/45/85/1095334585.db2.gz XJCLJIHZKPYNDR-ORIJERBGSA-N 0 0 373.419 4.306 10 30 FIEERN Cc1oncc1CN1C[C@@H](F)C[C@H]1CNC(=O)[C@@H]1C[C@@H](C)CC(C)(C)C1 ZINC000329994943 1095341721 /nfs/dbraw/zinc/34/17/21/1095341721.db2.gz ZRWXMNGIBQWIGP-WCZJQEMASA-N 0 0 365.493 4.314 10 30 FIEERN Cn1nccc1[C@@H]1OCC[C@H]1C(=O)Nc1cccc(N2CCCCCC2)c1 ZINC000330070208 1095369745 /nfs/dbraw/zinc/36/97/45/1095369745.db2.gz HXDWPDOFIRWDNF-UYAOXDASSA-N 0 0 368.481 4.166 10 30 FIEERN C[C@@H](Nc1cnn(-c2ncccc2C#N)c1)c1ccc2ccccc2c1O ZINC000185997408 1095402455 /nfs/dbraw/zinc/40/24/55/1095402455.db2.gz MWHPTVBTCCWXRM-CQSZACIVSA-N 0 0 355.401 4.171 10 30 FIEERN N#Cc1cccc(/C=C/C(=O)N[C@H](c2cccc(F)c2)c2ccccn2)c1 ZINC000121823639 1101941791 /nfs/dbraw/zinc/94/17/91/1101941791.db2.gz YKYZNCDUZAYCSG-NELJVSICSA-N 0 0 357.388 4.011 10 30 FIEERN C[C@H](C#N)Oc1ccccc1NC(=O)N1CC=C(c2ccccc2F)CC1 ZINC000128982928 1102773390 /nfs/dbraw/zinc/77/33/90/1102773390.db2.gz GFDIPCMFYUTPOA-OAHLLOKOSA-N 0 0 365.408 4.438 10 30 FIEERN CC1(C)C[C@H](NC(=O)N[C@@H]2CCCC23CCOCC3)c2ccccc2O1 ZINC000328634948 1104522493 /nfs/dbraw/zinc/52/24/93/1104522493.db2.gz BUWZQBBODSGCQQ-FUHWJXTLSA-N 0 0 358.482 4.142 10 30 FIEERN CC(C)(C)c1cnc(NC(=O)N[C@H]2CCCO[C@@H]2c2ccncc2)s1 ZINC000328648172 1104524452 /nfs/dbraw/zinc/52/44/52/1104524452.db2.gz HZVADAVJKHZSES-DZGCQCFKSA-N 0 0 360.483 4.082 10 30 FIEERN O=C(N[C@H]1CCCO[C@@H]1c1ccncc1)[C@@H]1SCCc2ccccc21 ZINC000328654969 1104525523 /nfs/dbraw/zinc/52/55/23/1104525523.db2.gz MIYYIQKBPHIFBG-IPMKNSEASA-N 0 0 354.475 4.289 10 30 FIEERN O=C(N[C@@H]1CCC(=O)NC12CCC2)N1CCC(Cc2ccc(F)cc2)CC1 ZINC000328742910 1104547615 /nfs/dbraw/zinc/54/76/15/1104547615.db2.gz NEEYBWGQSVRMSX-GOSISDBHSA-N 0 0 373.472 4.036 10 30 FIEERN Cc1ccc([C@@H]2C[C@H](C)N(C(=O)N[C@H]3CCC(=O)NC34CCC4)C2)cc1 ZINC000328759371 1104551434 /nfs/dbraw/zinc/55/14/34/1104551434.db2.gz WQGVXDDLINGNGK-JQHSSLGASA-N 0 0 355.482 4.128 10 30 FIEERN C[C@H](C1CCCCC1)N(C)C(=O)NC[C@@H]1CC(=O)N(C)[C@H]1c1ccccc1 ZINC000328758957 1104551572 /nfs/dbraw/zinc/55/15/72/1104551572.db2.gz WCGUPXGABZMFRB-PBEJRMEISA-N 0 0 371.525 4.021 10 30 FIEERN C[C@H](c1cc2ccccc2o1)N(C)C(=O)N[C@@H]1CCC(=O)NC12CCC2 ZINC000328733093 1104559316 /nfs/dbraw/zinc/55/93/16/1104559316.db2.gz HMVBWDZARXKMTC-CXAGYDPISA-N 0 0 355.438 4.381 10 30 FIEERN CC(C)n1nccc1[C@@H]1OCCC[C@H]1C(=O)NCC1CCSCC1 ZINC000328998997 1104615443 /nfs/dbraw/zinc/61/54/43/1104615443.db2.gz GGEYKHNCDYONRB-NVXWUHKLSA-N 0 0 351.516 4.031 10 30 FIEERN CC(=O)N1CC[C@@H](Nc2ccc(C#N)c(Cl)c2)c2ccc(F)cc2C1 ZINC000302194663 1124294327 /nfs/dbraw/zinc/29/43/27/1124294327.db2.gz NVEVQCMSDVYTLH-LJQANCHMSA-N 0 0 357.816 4.256 10 30 FIEERN CC(N=Nc1ncc(C(F)(F)F)cc1Cl)c1ccc([N+](=O)[O-])cc1 ZINC000005517034 204213805 /nfs/dbraw/zinc/21/38/05/204213805.db2.gz UXMHMGGNLROTLX-DNTJNYDQSA-N 0 0 358.707 4.498 10 30 FIEERN C=CCn1c(C)c(CN=Nc2nc(C)cc(COC)c2C#N)c2ccccc21 ZINC000006714400 204261617 /nfs/dbraw/zinc/26/16/17/204261617.db2.gz UXMWNCHYBPMQBX-ZMOGYAJESA-N 0 0 373.460 4.303 10 30 FIEERN C=CCN1C(=O)/C(=C/c2ccc(C)cc2)S/C1=N\c1ccc(O)cc1 ZINC000016904233 204644955 /nfs/dbraw/zinc/64/49/55/204644955.db2.gz GZUVLNABHYSGDN-PQDITWEDSA-N 0 0 350.443 4.491 10 30 FIEERN Cc1oc(NC(=O)CCSc2ccc3ccccc3n2)c(C#N)c1C ZINC000032528304 204930667 /nfs/dbraw/zinc/93/06/67/204930667.db2.gz NPKLXQVSPNAHDU-UHFFFAOYSA-N 0 0 351.431 4.437 10 30 FIEERN Fc1ccc(CN=C2NC(=NCc3ccc(F)cc3)c3ccccc32)cc1 ZINC000040802679 205081768 /nfs/dbraw/zinc/08/17/68/205081768.db2.gz YUNSJGYKMKNAQR-UHFFFAOYSA-N 0 0 361.395 4.462 10 30 FIEERN CC(C)n1c2ccccc2c2nnc(N=NCc3ccc(N(C)C)cc3)nc21 ZINC000040827565 205082018 /nfs/dbraw/zinc/08/20/18/205082018.db2.gz KXOHDKSQEWRXKT-LPYMAVHISA-N 0 0 373.464 4.072 10 30 FIEERN Cc1cccc([C@@H](C#N)C(=O)c2cccc(I)c2)c1 ZINC000055332468 205214923 /nfs/dbraw/zinc/21/49/23/205214923.db2.gz JVEZYTODRHSHRE-OAHLLOKOSA-N 0 0 361.182 4.090 10 30 FIEERN Cn1c2ccccc2c2nnc(N=NCc3cccc4ccccc43)nc21 ZINC000064981446 205313160 /nfs/dbraw/zinc/31/31/60/205313160.db2.gz JQARKTXKNYMYNM-LPYMAVHISA-N 0 0 352.401 4.116 10 30 FIEERN Cc1ccc(/C=N\c2ccc(S(=O)(=O)N3CCC(C)CC3)cc2)s1 ZINC000000672338 206131240 /nfs/dbraw/zinc/13/12/40/206131240.db2.gz REZSEEDHGLNFQU-UYRXBGFRSA-N 0 0 362.520 4.228 10 30 FIEERN CCOC(=O)/C(=N/Nc1ccccc1Cl)N1c2ccccc2C[C@H]1C ZINC000003173351 206157606 /nfs/dbraw/zinc/15/76/06/206157606.db2.gz JAYXUOAUHAHUOS-LKOLJXARSA-N 0 0 357.841 4.080 10 30 FIEERN C=CCc1cc(OC)c(O)c([C@H](C)C(=O)c2ccc(OC)c(OC)c2)c1 ZINC000013383570 206301173 /nfs/dbraw/zinc/30/11/73/206301173.db2.gz VOKBRPPPSPIUIB-ZDUSSCGKSA-N 0 0 356.418 4.133 10 30 FIEERN CC(N=Nc1ccccn1)c1ccc(OCCOc2ccc(C#N)cc2)cc1 ZINC000034876155 518453529 /nfs/dbraw/zinc/45/35/29/518453529.db2.gz YRPVHVZXCCSCDG-UQQQWYQISA-N 0 0 372.428 4.247 10 30 FIEERN O=[N+]([O-])c1cccc(/C=N/OCCOc2c(Cl)cccc2Cl)c1 ZINC000015315457 527385123 /nfs/dbraw/zinc/38/51/23/527385123.db2.gz ZKFGNNBOSFFTKM-VCHYOVAHSA-N 0 0 355.177 4.331 10 30 FIEERN Cc1c([C@@H](C)NC(=O)Nc2ccc(C#N)cc2)cnn1-c1ccc(F)cc1 ZINC000024692375 567964806 /nfs/dbraw/zinc/96/48/06/567964806.db2.gz LOCJEAXJNZYVBH-CYBMUJFWSA-N 0 0 363.396 4.074 10 30 FIEERN O=C(c1ccc(NC([O-])=[NH+]c2ccccc2)s1)N1CC[C@H]2CCC[C@H]21 ZINC000330264571 568017923 /nfs/dbraw/zinc/01/79/23/568017923.db2.gz YCHBTAOIUQBURD-UKRRQHHQSA-N 0 0 355.463 4.420 10 30 FIEERN CCOc1cc(/C=C2\S/C(=N\c3ccccc3)N(C)C2=O)ccc1OC ZINC000101026569 570510165 /nfs/dbraw/zinc/51/01/65/570510165.db2.gz JXGDXAIMFOLLLC-PQDITWEDSA-N 0 0 368.458 4.328 10 30 FIEERN C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C(CCC5(C4)OCCO5)C3=CC[C@@]21CC ZINC000263584091 571202022 /nfs/dbraw/zinc/20/20/22/571202022.db2.gz JVAXHHMFOCPTOZ-MLNNCEHLSA-N 0 0 354.490 4.121 10 30 FIEERN CC(C)(C)c1cnc(CNC(=O)[C@H]2C[C@@]23CCOc2ccc(F)cc23)o1 ZINC000328607110 571324054 /nfs/dbraw/zinc/32/40/54/571324054.db2.gz UOAZSSJZTLHJPZ-JLTOFOAXSA-N 0 0 358.413 4.308 10 30 FIEERN Cc1ccc([C@@H]2OCCC[C@@H]2NC(=O)N2CCC3(CCOCC3)CC2)cc1 ZINC000328864064 1083057144 /nfs/dbraw/zinc/05/71/44/1083057144.db2.gz FZYUXVZMNYPIDQ-PMACEKPBSA-N 0 0 372.509 4.022 10 30 FIEERN Cc1nc(NC(=O)N2CC[C@]3(O)CCCC[C@H]3C2)ccc1-c1ccccc1 ZINC000329437838 1086963814 /nfs/dbraw/zinc/96/38/14/1086963814.db2.gz AKSPBGNUZNDRHI-PGRDOPGGSA-N 0 0 365.477 4.230 10 30 FIEERN Cc1nnc2n1C[C@@H](CNC(=O)C13CC4C[C@@](C)(C1)C[C@](C)(C4)C3)CC2 ZINC000329623483 1087110831 /nfs/dbraw/zinc/11/08/31/1087110831.db2.gz GBBYFEVLURNKGM-ZNSMGHQKSA-N 0 0 356.514 4.102 10 30 FIEERN Cc1ccc(N2CCC[C@H](NC(=O)[C@@]3(C)CCCc4ccccc43)C2)nn1 ZINC000329630478 1087116769 /nfs/dbraw/zinc/11/67/69/1087116769.db2.gz WHQABDMKHGIAEV-AVRDEDQJSA-N 0 0 364.493 4.005 10 30 FIEERN Cc1nc(C2(NC(=O)[C@@H]3C[C@@]34CCOc3ccccc34)CCCCC2)no1 ZINC000329730384 1087234901 /nfs/dbraw/zinc/23/49/01/1087234901.db2.gz PNEJFFKTJIZOSR-OXJNMPFZSA-N 0 0 367.449 4.234 10 30 FIEERN C[C@@H]1CCN(C([O-])=[NH+]C2CC(c3cccc(Cl)c3)C2)C[C@H]1n1ccnc1 ZINC000329897679 1087673975 /nfs/dbraw/zinc/67/39/75/1087673975.db2.gz DBIHTFTXMUKWEU-WLHONDITSA-N 0 0 372.900 4.280 10 30 FIEERN CCn1cc([C@@H]2NC(=O)CC[C@H]2NC(=O)C23CC4CC(CC(C4)C2)C3)cn1 ZINC000330209973 1090424637 /nfs/dbraw/zinc/42/46/37/1090424637.db2.gz IACSQKAOTRYXBF-LHUBJITCSA-N 0 0 370.497 4.236 10 30 FIEERN N#C[C@H]1CCC[C@@H]1NC(=O)N1CCC(Sc2ccc(Cl)cc2)CC1 ZINC000332915120 1092952222 /nfs/dbraw/zinc/95/22/22/1092952222.db2.gz VMWGXLHYFGHPLX-DYVFJYSZSA-N 0 0 363.914 4.298 10 30 FIEERN Cc1nnc2ccc(C(=O)N[C@H]3CC4(CCCC4)Oc4ccccc43)cn12 ZINC000329008731 1094712337 /nfs/dbraw/zinc/71/23/37/1094712337.db2.gz NVFMMKOWLLXJSF-KRWDZBQOSA-N 0 0 362.433 4.179 10 30 FIEERN Cc1cccc(NC(=O)[C@@H](C)N2CC[C@@H](c3nc(C4CC4)no3)C2)c1C ZINC000329031130 1094717538 /nfs/dbraw/zinc/71/75/38/1094717538.db2.gz LJKXTZHQHPMAGF-GDBMZVCRSA-N 0 0 354.454 4.030 10 30 FIEERN N#Cc1ccc(OC2CCC(NC(=O)[C@@H]3CCc4ccccc43)CC2)nc1 ZINC000329081987 1094730605 /nfs/dbraw/zinc/73/06/05/1094730605.db2.gz 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