smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CCC(O)(CC)Cn1c(-c2ccc(OC)cc2OC)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001305851184 1069404873 /nfs/dbraw/zinc/40/48/73/1069404873.db2.gz CILXXNXUYUFMGF-UHFFFAOYSA-N -1 0 478.553 3.048 20 30 JGEDRM O=C(C[N-]S(=O)(=O)c1c(F)cccc1F)NC(CCC(F)(F)F)CCC(F)(F)F ZINC001300886183 1065673703 /nfs/dbraw/zinc/67/37/03/1065673703.db2.gz WWRQLRBQDSUBIB-UHFFFAOYSA-N -1 0 456.355 3.413 20 30 JGEDRM CC(C)(C)NC(=O)CCn1c(-c2cccc(Cl)c2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001302204734 1066701781 /nfs/dbraw/zinc/70/17/81/1066701781.db2.gz LJFOKSYITKZMDZ-UHFFFAOYSA-N -1 0 479.972 3.438 20 30 JGEDRM C=CCn1c(=O)c2ccc(C(=O)N[C@H]3CN(C(=O)OC(C)(C)C)CC3(C)C)cc2[n-]c1=S ZINC001304184524 1067235356 /nfs/dbraw/zinc/23/53/56/1067235356.db2.gz OMSXQZKCKFJCJB-KRWDZBQOSA-N -1 0 458.584 3.247 20 30 JGEDRM CC[C@H](C)[C@@](C)(O)Cn1c(-c2ccccc2OC)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001305323211 1068542806 /nfs/dbraw/zinc/54/28/06/1068542806.db2.gz FXFVPRKNPULTBR-LMKMVOKYSA-N -1 0 462.554 3.286 20 30 JGEDRM CC[C@H](C)[C@](C)(O)Cn1c(COc2ccc(OC)cc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001305340132 1068574676 /nfs/dbraw/zinc/57/46/76/1068574676.db2.gz LADQHASTLFXPFP-MRDQGFSESA-N -1 0 492.580 3.198 20 30 JGEDRM CC[C@@H](C)[C@](C)(O)Cn1c(COc2ccc(OC)cc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001305340135 1068575095 /nfs/dbraw/zinc/57/50/95/1068575095.db2.gz LADQHASTLFXPFP-WGDIFIGCSA-N -1 0 492.580 3.198 20 30 JGEDRM C[C@H](Oc1ccccc1F)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CCOCC(F)F ZINC001303923950 1068578109 /nfs/dbraw/zinc/57/81/09/1068578109.db2.gz JALJKBOSLXCNFQ-AWEZNQCLSA-N -1 0 488.470 3.374 20 30 JGEDRM N#CC[C@]1(O)CCN(C(=O)c2ccccc2[N-]S(=O)(=O)c2ccc(Cl)c(Cl)c2)C1 ZINC001299890126 1065117843 /nfs/dbraw/zinc/11/78/43/1065117843.db2.gz PLFLMVJYLOZLGW-IBGZPJMESA-N -1 0 454.335 3.285 20 30 JGEDRM COCC(C)(C)CCCn1c(N2CCc3[n-]c(=O)c(C#N)cc3C2)nnc1[C@@]1(OC(C)C)CCOC1 ZINC001300926748 1065724848 /nfs/dbraw/zinc/72/48/48/1065724848.db2.gz HXHKOXNVBPFPCH-AREMUKBSSA-N -1 0 498.628 3.306 20 30 JGEDRM N#Cc1cn(CCNC(=O)CC2(Cc3nc4ccccc4s3)CCCCC2)c(=O)[n-]c1=O ZINC001301211368 1066035059 /nfs/dbraw/zinc/03/50/59/1066035059.db2.gz JSLRPCUDGIRXQN-UHFFFAOYSA-N -1 0 451.552 3.130 20 30 JGEDRM CC[C@H](Cc1cn(C)c2ccccc12)NC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21 ZINC001302138878 1066585717 /nfs/dbraw/zinc/58/57/17/1066585717.db2.gz FPIGVSKMPFQRQS-FUHWJXTLSA-N -1 0 452.580 3.133 20 30 JGEDRM Cc1cc([C@@](C)(O)Cn2c(CC(C)C)nnc2N2CCc3[n-]c(=O)c(C#N)cc3C2)c(C)o1 ZINC001304153592 1067201566 /nfs/dbraw/zinc/20/15/66/1067201566.db2.gz ZPDAFOFKCWYXPP-DEOSSOPVSA-N -1 0 450.543 3.129 20 30 JGEDRM Cc1cc([C@](C)(O)Cn2c(CC(C)C)nnc2N2CCc3[n-]c(=O)c(C#N)cc3C2)c(C)o1 ZINC001304153593 1067201590 /nfs/dbraw/zinc/20/15/90/1067201590.db2.gz ZPDAFOFKCWYXPP-XMMPIXPASA-N -1 0 450.543 3.129 20 30 JGEDRM CS[C@H](Cn1c(C(=O)Nc2ccccn2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1)C(C)(C)C ZINC001302581930 1067220615 /nfs/dbraw/zinc/22/06/15/1067220615.db2.gz UGJHOBPZJANADH-GOSISDBHSA-N -1 0 492.609 3.238 20 30 JGEDRM CC(C)NC(=O)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1[C@@H]1CCC[C@H](C(F)(F)F)C1 ZINC001303379414 1067908879 /nfs/dbraw/zinc/90/88/79/1067908879.db2.gz PFIXNWYBEOLBCT-JKSUJKDBSA-N -1 0 477.491 3.245 20 30 JGEDRM CC(C)NC(=O)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1[C@H]1CCC[C@H](C(F)(F)F)C1 ZINC001303379412 1067908959 /nfs/dbraw/zinc/90/89/59/1067908959.db2.gz PFIXNWYBEOLBCT-HOTGVXAUSA-N -1 0 477.491 3.245 20 30 JGEDRM C[C@@H](Oc1ccccc1F)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CCOCC(F)F ZINC001303923951 1068578086 /nfs/dbraw/zinc/57/80/86/1068578086.db2.gz JALJKBOSLXCNFQ-CQSZACIVSA-N -1 0 488.470 3.374 20 30 JGEDRM CCC(CC)NC(=O)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CC1(CC)CCC1 ZINC001305760696 1069226134 /nfs/dbraw/zinc/22/61/34/1069226134.db2.gz XROSTXWUHKIDRB-UHFFFAOYSA-N -1 0 451.575 3.312 20 30 JGEDRM C#C[C@@H](NC(=O)c1cc(S(=O)(=O)Nc2ccc(OC)cc2)ccc1[O-])c1ccc(F)cc1 ZINC001298348938 1064212912 /nfs/dbraw/zinc/21/29/12/1064212912.db2.gz MQWZBGQHMPNPSM-OAQYLSRUSA-N -1 0 454.479 3.445 20 30 JGEDRM CN(CCCn1c(-c2ccccn2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1)C(=O)OC(C)(C)C ZINC001298670500 1064453714 /nfs/dbraw/zinc/45/37/14/1064453714.db2.gz UTSKKHFFQPQFCZ-UHFFFAOYSA-N -1 0 490.568 3.132 20 30 JGEDRM COc1ccccc1[C@H](NC(=O)C[C@H](C)/N=C1/NS(=O)(=O)c2ccccc21)c1ccco1 ZINC001298833143 1064635678 /nfs/dbraw/zinc/63/56/78/1064635678.db2.gz ZTHINXKGSYMAHU-NYHFZMIOSA-N -1 0 453.520 3.011 20 30 JGEDRM C=CCn1c(=O)c2ccc(C(=O)Nc3ccc(F)c(N4CCCNC4=O)c3)cc2[n-]c1=S ZINC001298839710 1064642394 /nfs/dbraw/zinc/64/23/94/1064642394.db2.gz RWNSVXZZRKMLAY-UHFFFAOYSA-N -1 0 453.499 3.182 20 30 JGEDRM COC[C@@H](F)Cn1c(-c2cccc(Br)c2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001301041383 1065884293 /nfs/dbraw/zinc/88/42/93/1065884293.db2.gz PZUOHVWKPYEHDO-KRWDZBQOSA-N -1 0 487.333 3.227 20 30 JGEDRM COCCO[C@@H](C)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1Cc1ccc(C)cc1C ZINC001302035135 1066403840 /nfs/dbraw/zinc/40/38/40/1066403840.db2.gz BLHQWALLZVAQMG-SFHVURJKSA-N -1 0 462.554 3.202 20 30 JGEDRM COCCO[C@H](C)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CCc1ccc(C)cc1 ZINC001302036503 1066406865 /nfs/dbraw/zinc/40/68/65/1066406865.db2.gz HQVADIDQPDTKQR-GOSISDBHSA-N -1 0 462.554 3.088 20 30 JGEDRM CC(C)[C@@H](Cn1c(CC2CC2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1)NC(=O)OC(C)(C)C ZINC001302526408 1067151233 /nfs/dbraw/zinc/15/12/33/1067151233.db2.gz UTRPVWCHVHGJDT-HXUWFJFHSA-N -1 0 481.601 3.315 20 30 JGEDRM C=CCn1c(=O)c2ccc(C(=O)N[C@@H]3CN(C(=O)OC(C)(C)C)CC3(C)C)cc2[n-]c1=S ZINC001304184525 1067235405 /nfs/dbraw/zinc/23/54/05/1067235405.db2.gz OMSXQZKCKFJCJB-QGZVFWFLSA-N -1 0 458.584 3.247 20 30 JGEDRM N#Cc1cc2c([n-]c1=O)CCN(c1nnc([C@H]3CCCCO3)n1CCSC(F)(F)F)C2 ZINC001302990263 1067551591 /nfs/dbraw/zinc/55/15/91/1067551591.db2.gz YTEGCZSZDAEQIZ-OAHLLOKOSA-N -1 0 454.478 3.308 20 30 JGEDRM CC[C@H](C)[C@@](C)(O)Cn1c(COc2ccc(OC)cc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001305340133 1068575142 /nfs/dbraw/zinc/57/51/42/1068575142.db2.gz LADQHASTLFXPFP-QLXKLKPCSA-N -1 0 492.580 3.198 20 30 JGEDRM COCC(C)(C)Cn1c(CCOc2ccccc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001300946804 1065750445 /nfs/dbraw/zinc/75/04/45/1065750445.db2.gz QJJTXCNSZXVVCL-UHFFFAOYSA-N -1 0 462.554 3.107 20 30 JGEDRM C=C(C)COCCn1c(-c2cc(OC)cc(OC)c2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001300974414 1065784381 /nfs/dbraw/zinc/78/43/81/1065784381.db2.gz ILEDAOGSZUMCKH-UHFFFAOYSA-N -1 0 476.537 3.090 20 30 JGEDRM C=C(Cl)Cn1c(C(=O)NCc2ccc(Cl)cc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001301014034 1065847708 /nfs/dbraw/zinc/84/77/08/1065847708.db2.gz VFEIXUOZYWPKEG-UHFFFAOYSA-N -1 0 484.347 3.149 20 30 JGEDRM C#CCCN(CCOC)C(=O)c1ccc2c(c1)[n-]c(=S)n(Cc1ccccc1Cl)c2=O ZINC001301380418 1066172089 /nfs/dbraw/zinc/17/20/89/1066172089.db2.gz XGZACWJUTCRFBY-UHFFFAOYSA-N -1 0 455.967 3.499 20 30 JGEDRM COCCO[C@@H](C)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CCc1ccc(C)cc1 ZINC001302036506 1066406584 /nfs/dbraw/zinc/40/65/84/1066406584.db2.gz HQVADIDQPDTKQR-SFHVURJKSA-N -1 0 462.554 3.088 20 30 JGEDRM COCCO[C@H](C)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1C[C@H](C)Oc1cccc(F)c1 ZINC001302037059 1066407605 /nfs/dbraw/zinc/40/76/05/1066407605.db2.gz KBJGAYVYXLJWAR-DLBZAZTESA-N -1 0 496.543 3.144 20 30 JGEDRM CC(C)(C)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1C[C@](C)(O)c1ccc(F)cc1 ZINC001302070164 1066474741 /nfs/dbraw/zinc/47/47/41/1066474741.db2.gz YEPRRLJNLVWFKD-DEOSSOPVSA-N -1 0 450.518 3.157 20 30 JGEDRM CC(C)(C)[C@@H]1OCC[C@H]1c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CCCOCC(F)F ZINC001302329154 1066929860 /nfs/dbraw/zinc/92/98/60/1066929860.db2.gz CCOUCSZQVRCFET-YLJYHZDGSA-N -1 0 490.555 3.403 20 30 JGEDRM Cc1cccc(-c2nnc(N3CCc4[n-]c(=O)c(C#N)cc4C3)n2CC(F)(F)Br)n1 ZINC001304474876 1067552908 /nfs/dbraw/zinc/55/29/08/1067552908.db2.gz MGYOPUZXERJGPK-UHFFFAOYSA-N -1 0 476.285 3.171 20 30 JGEDRM C[C@@H](CN(C)C(=O)OC(C)(C)C)Cn1c([C@H]2CCCO2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001303674528 1068212057 /nfs/dbraw/zinc/21/20/57/1068212057.db2.gz MXFINYWINDIYGS-OXJNMPFZSA-N -1 0 497.600 3.168 20 30 JGEDRM N#Cc1cn(C2CN(C(=O)c3ccc(-c4ccc(Br)cc4)s3)C2)c(=O)[n-]c1=O ZINC001305589204 1068858565 /nfs/dbraw/zinc/85/85/65/1068858565.db2.gz DMOAIEQOGKENFO-UHFFFAOYSA-N -1 0 457.309 3.009 20 30 JGEDRM N#Cc1cn(C2CN(C(=O)[C@H](Sc3ccc(F)cc3F)c3ccccc3)C2)c(=O)[n-]c1=O ZINC001305591996 1068859334 /nfs/dbraw/zinc/85/93/34/1068859334.db2.gz YYSZILQSMVSXAO-LJQANCHMSA-N -1 0 454.458 3.016 20 30 JGEDRM CCC(CC)NC(=O)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CCc1sc(C)nc1C ZINC001305759953 1069222974 /nfs/dbraw/zinc/22/29/74/1069222974.db2.gz SHSJOHKEDLYJIS-UHFFFAOYSA-N -1 0 494.625 3.048 20 30 JGEDRM CCC(CC)NC(=O)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CC1(OC)CCCCC1 ZINC001305760182 1069223529 /nfs/dbraw/zinc/22/35/29/1069223529.db2.gz VADTYYXREALFCY-UHFFFAOYSA-N -1 0 481.601 3.081 20 30 JGEDRM CCC(CC)NC(=O)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CCSCC(C)C ZINC001305760775 1069226931 /nfs/dbraw/zinc/22/69/31/1069226931.db2.gz ZQWRIMNRBXFBJL-UHFFFAOYSA-N -1 0 471.631 3.121 20 30 JGEDRM C=CCOc1ccc(C(=O)N2C[C@H]([N-]C(=O)C(F)(F)F)CC[C@H]2C(F)(F)F)cc1OC ZINC001299927373 1065188414 /nfs/dbraw/zinc/18/84/14/1065188414.db2.gz LEGPGDVRQZMJIL-DOMZBBRYSA-N -1 0 454.367 3.474 20 30 JGEDRM Cc1ccc(NC(=O)c2nnc(N3CCc4[n-]c(=O)c(C#N)cc4C3)n2CCCOC(F)F)cc1C ZINC001492253336 1065353147 /nfs/dbraw/zinc/35/31/47/1065353147.db2.gz DUWXJBCFLQKWML-UHFFFAOYSA-N -1 0 497.506 3.312 20 30 JGEDRM COC[C@H](Cn1c(-c2ccc(C(C)(C)C)cc2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1)OC ZINC001301002880 1065830248 /nfs/dbraw/zinc/83/02/48/1065830248.db2.gz JJIWBQOPGVGSDV-NRFANRHFSA-N -1 0 476.581 3.439 20 30 JGEDRM COC[C@H](F)Cn1c(-c2cccc(Br)c2)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001301041386 1065884541 /nfs/dbraw/zinc/88/45/41/1065884541.db2.gz PZUOHVWKPYEHDO-QGZVFWFLSA-N -1 0 487.333 3.227 20 30 JGEDRM C=CCNC(=O)Cn1c(-c2ccc(Cl)cc2Cl)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001301489818 1066313118 /nfs/dbraw/zinc/31/31/18/1066313118.db2.gz CSPUEGOHANXTCL-UHFFFAOYSA-N -1 0 484.347 3.089 20 30 JGEDRM COCCO[C@@H](C)c1nnc(N2CCc3[n-]c(=O)c(C#N)cc3C2)n1CCc1ccccc1C ZINC001302036611 1066406512 /nfs/dbraw/zinc/40/65/12/1066406512.db2.gz IHLUCELITUCOQR-SFHVURJKSA-N -1 0 462.554 3.088 20 30 JGEDRM CC(C)(C)OCCn1c(COc2ccccc2F)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001302314238 1066910425 /nfs/dbraw/zinc/91/04/25/1066910425.db2.gz QCUVTMWNGIWNRH-UHFFFAOYSA-N -1 0 466.517 3.346 20 30 JGEDRM CC(=O)NCCCn1c(-c2ccc(Cl)cc2Cl)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001301915583 1066945464 /nfs/dbraw/zinc/94/54/64/1066945464.db2.gz DJMCBIMRQVNMJD-UHFFFAOYSA-N -1 0 486.363 3.313 20 30 JGEDRM CC(C)(O)Cn1c(COc2ccc(Cl)cc2Cl)nnc1N1CCc2[n-]c(=O)c(C#N)cc2C1 ZINC001302371426 1066959508 /nfs/dbraw/zinc/95/95/08/1066959508.db2.gz OHLGNHLNVGZZKZ-UHFFFAOYSA-N -1 0 489.363 3.470 20 30 JGEDRM Cc1nc(Cc2nnc(N3CCc4[n-]c(=O)c(C#N)cc4C3)n2CCOCCC(C)C)cs1 ZINC001304667343 1067735177 /nfs/dbraw/zinc/73/51/77/1067735177.db2.gz UMNPMYBDMMEJHB-UHFFFAOYSA-N -1 0 467.599 3.232 20 30 JGEDRM 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