smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name NC(=O)[C@@H]1C[N@@H+](Cc2c(O)cc(O)cc2O)CCO1 ZINC001144514902 814776452 /nfs/dbraw/zinc/77/64/52/814776452.db2.gz XBDQFAGCTWYIBY-NSHDSACASA-N 1 1 268.269 -0.511 20 10 CBCDMO O=C1COC[C@H]2C[N@@H+](Cc3c(O)cc(O)cc3O)CCN12 ZINC001144515001 814776487 /nfs/dbraw/zinc/77/64/87/814776487.db2.gz ATQPIQIPJGZDSB-SECBINFHSA-N 1 1 294.307 -0.154 20 10 CBCDMO Oc1cc(O)c(C[N@@H+]2CCOC[C@@H](O)C2)c(O)c1 ZINC001144504294 814776509 /nfs/dbraw/zinc/77/65/09/814776509.db2.gz OLDGJLNCOUPUEC-VIFPVBQESA-N 1 1 255.270 -0.004 20 10 CBCDMO NC(=O)[C@H]1C[N@H+](Cc2ccc(O)cc2O)CCO1 ZINC001204279223 824366712 /nfs/dbraw/zinc/36/67/12/824366712.db2.gz SYRDDCUUBQBRLC-LLVKDONJSA-N 1 1 252.270 -0.216 20 10 CBCDMO NC(=O)[C@H]1C[N@@H+](Cc2ccc(O)cc2O)CCO1 ZINC001204279223 824366717 /nfs/dbraw/zinc/36/67/17/824366717.db2.gz SYRDDCUUBQBRLC-LLVKDONJSA-N 1 1 252.270 -0.216 20 10 CBCDMO [NH3+]CCC[C@@H]([NH3+])C(=O)NCC(=O)c1ccc([O-])c(O)c1 ZINC001220489599 825048282 /nfs/dbraw/zinc/04/82/82/825048282.db2.gz CAHBUCOSLMKPRY-SECBINFHSA-N 1 1 281.312 -0.537 20 10 CBCDMO COC(=O)[C@@H]1C[N@H+](Cc2c(O)cc(O)cc2O)C[C@@H]1N ZINC001236349915 825531348 /nfs/dbraw/zinc/53/13/48/825531348.db2.gz GUYASULGDIWPAC-SCZZXKLOSA-N 1 1 282.296 -0.265 20 10 CBCDMO COC(=O)[C@@H]1C[N@@H+](Cc2c(O)cc(O)cc2O)C[C@@H]1N ZINC001236349915 825531355 /nfs/dbraw/zinc/53/13/55/825531355.db2.gz GUYASULGDIWPAC-SCZZXKLOSA-N 1 1 282.296 -0.265 20 10 CBCDMO NC(=O)Cn1cc(C[NH2+]Cc2ccc3c(c2)CCO3)nn1 ZINC001473970293 915877484 /nfs/dbraw/zinc/87/74/84/915877484.db2.gz NQGRHZKAXJFBGW-UHFFFAOYSA-N 1 1 287.323 -0.012 20 10 CBCDMO CN(C)c1ccc(CNC(=O)C[NH+](CCO)CCO)cc1 ZINC000267894657 352449748 /nfs/dbraw/zinc/44/97/48/352449748.db2.gz VVYAYEVVISJUNY-UHFFFAOYSA-N 1 1 295.383 -0.345 20 10 CBCDMO O=C1NC[C@H]2C[N@H+](Cc3ccccc3O)CCN2C1=O ZINC000179585450 220223505 /nfs/dbraw/zinc/22/35/05/220223505.db2.gz 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Nc1ccc(C[N@H+]2CCN3[C@H](CNS3(=O)=O)C2)cc1 ZINC001334753324 888313401 /nfs/dbraw/zinc/31/34/01/888313401.db2.gz CJPUOJQKFFVUPY-GFCCVEGCSA-N 1 1 282.369 -0.397 20 10 CBCDMO C[NH+]1CCN(c2ccc(CNC(=O)[C@H](N)CO)cc2)CC1 ZINC001354622243 891600709 /nfs/dbraw/zinc/60/07/09/891600709.db2.gz LLDKSZKZSHUNPA-CQSZACIVSA-N 1 1 292.383 -0.626 20 10 CBCDMO CN1CCCc2cc(CNC(=O)[C@H]([NH3+])CC(N)=O)ccc21 ZINC000269740353 220273120 /nfs/dbraw/zinc/27/31/20/220273120.db2.gz VGPXTCMUBJSPPA-GFCCVEGCSA-N 1 1 290.367 -0.112 20 10 CBCDMO O=C1[N-]C(=S)NC(=O)C1=CNNc1ncncc1Cl ZINC000780142101 582363774 /nfs/dbraw/zinc/36/37/74/582363774.db2.gz CKFSSMFPWYVXBL-UHFFFAOYSA-N 1 1 298.715 -0.539 20 10 CBCDMO CN(C)c1ccc([C@@H]([NH3+])CNC(=O)C2(O)CNC2)cc1 ZINC000852792001 583552758 /nfs/dbraw/zinc/55/27/58/583552758.db2.gz OSMYFTMETQASII-LBPRGKRZSA-N 1 1 278.356 -0.797 20 10 CBCDMO COc1ccc(C[N@@H+]2C[C@@H](O)[C@@H](O)C2)c(O)c1OC ZINC000892064604 584602690 /nfs/dbraw/zinc/60/26/90/584602690.db2.gz DKRTZOWQOBKTAS-AOOOYVTPSA-N 1 1 269.297 -0.053 20 10 CBCDMO O=S1(=O)NC[C@H]2C[N@@H+](Cc3ccccc3O)CCN21 ZINC000897283038 584711914 /nfs/dbraw/zinc/71/19/14/584711914.db2.gz BAGQDJPTXYVMIE-NSHDSACASA-N 1 1 283.353 -0.274 20 10 CBCDMO COc1cc(C(=O)N[C@@H]2CC[N@@H+](CCO)C2)cc(OC)n1 ZINC001015102816 657406181 /nfs/dbraw/zinc/40/61/81/657406181.db2.gz LXGIXTITAWYSBK-LLVKDONJSA-N 1 1 295.339 -0.105 20 10 CBCDMO OC[C@H]1CC[N@@H+](Cc2c(O)cc(O)cc2O)C[C@@H]1O ZINC001144504584 814776491 /nfs/dbraw/zinc/77/64/91/814776491.db2.gz VYFBOPNMOFOTFF-OQPBUACISA-N 1 1 269.297 -0.022 20 10 CBCDMO OC[C@H]1CC[N@@H+](Cc2c(O)cc(O)cc2O)C[C@H]1O ZINC001144504582 814776542 /nfs/dbraw/zinc/77/65/42/814776542.db2.gz VYFBOPNMOFOTFF-AMIZOPFISA-N 1 1 269.297 -0.022 20 10 CBCDMO OC[C@@H]1CC[N@@H+](Cc2c(O)cc(O)cc2O)C[C@H]1O ZINC001144504583 814776647 /nfs/dbraw/zinc/77/66/47/814776647.db2.gz VYFBOPNMOFOTFF-ISVAXAHUSA-N 1 1 269.297 -0.022 20 10 CBCDMO [NH3+]C[C@H]1C[N@@H+](Cc2cc(C(=O)[O-])ccc2O)C[C@H]1O ZINC001206474565 824400883 /nfs/dbraw/zinc/40/08/83/824400883.db2.gz FPVJQQGKMYIHFN-CMPLNLGQSA-N 1 1 266.297 -0.158 20 10 CBCDMO OC[C@H]1CC[N@H+](Cc2cc(O)c(O)c(O)c2)C[C@H]1O ZINC001233011097 825422450 /nfs/dbraw/zinc/42/24/50/825422450.db2.gz YZLUOUICQOFKTM-BXKDBHETSA-N 1 1 269.297 -0.022 20 10 CBCDMO OC[C@H]1CC[N@@H+](Cc2cc(O)c(O)c(O)c2)C[C@H]1O ZINC001233011097 825422454 /nfs/dbraw/zinc/42/24/54/825422454.db2.gz YZLUOUICQOFKTM-BXKDBHETSA-N 1 1 269.297 -0.022 20 10 CBCDMO OC[C@@H]1C[N@H+](Cc2cc(O)c(O)c(O)c2)CC[C@H]1O ZINC001233010147 825422555 /nfs/dbraw/zinc/42/25/55/825422555.db2.gz LZSNOOLLBXXLEE-VHSXEESVSA-N 1 1 269.297 -0.022 20 10 CBCDMO OC[C@@H]1C[N@@H+](Cc2cc(O)c(O)c(O)c2)CC[C@H]1O ZINC001233010147 825422559 /nfs/dbraw/zinc/42/25/59/825422559.db2.gz LZSNOOLLBXXLEE-VHSXEESVSA-N 1 1 269.297 -0.022 20 10 CBCDMO NC(=O)C1=NO[C@@H]2C[N@@H+](Cc3ccc(O)cc3O)C[C@H]12 ZINC001277192631 828178982 /nfs/dbraw/zinc/17/89/82/828178982.db2.gz RIWCJVGHXOPHOL-GXSJLCMTSA-N 1 1 277.280 -0.230 20 10 CBCDMO 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OC[C@H]1CC[N@@H+](Cc2cc(O)c(O)cc2O)C[C@@H]1O ZINC001233483300 825423079 /nfs/dbraw/zinc/42/30/79/825423079.db2.gz UZMFTDKVEANHQY-OQPBUACISA-N 1 1 269.297 -0.022 20 10 CBCDMO OC[C@H]1C[N@@H+](Cc2cc(O)c(O)cc2O)CC[C@H]1O ZINC001233483021 825423814 /nfs/dbraw/zinc/42/38/14/825423814.db2.gz LMJSGOOECAJAAD-NXEZZACHSA-N 1 1 269.297 -0.022 20 10 CBCDMO Cc1ccc(O)c(C[N@@H+]2CCN3C(=O)C(=O)NC[C@@H]3C2)c1 ZINC000091866795 351747996 /nfs/dbraw/zinc/74/79/96/351747996.db2.gz RTAWOFVORBIEGU-GFCCVEGCSA-N 1 1 289.335 -0.157 20 10 CBCDMO Cc1ccc(O)c(C[N@H+]2CCN3C(=O)C(=O)NC[C@@H]3C2)c1 ZINC000091866795 351747997 /nfs/dbraw/zinc/74/79/97/351747997.db2.gz RTAWOFVORBIEGU-GFCCVEGCSA-N 1 1 289.335 -0.157 20 10 CBCDMO COc1ccc(N2CC[NH+](CCNC(=O)CO)CC2)cc1 ZINC000294672838 220316838 /nfs/dbraw/zinc/31/68/38/220316838.db2.gz JEURUKSQIVJTIC-UHFFFAOYSA-N 1 1 293.367 -0.074 20 10 CBCDMO C[N@H+]1CC[C@@](O)(CNC(=O)c2cccc(O)c2O)C1 ZINC000702572119 656182059 /nfs/dbraw/zinc/18/20/59/656182059.db2.gz 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