smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CN=Nc1nc(=O)c2ccccc2[n-]1)OC(C)=O ZINC000005543380 519756308 /nfs/dbraw/zinc/75/63/08/519756308.db2.gz FENOOCYBEBBYIR-LMXYYGFRSA-N -1 3 476.442 0.679 40 30 JCEBHM CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CN=Nc1nc(=O)c2ccccc2[n-]1)OC(C)=O ZINC000005543384 519756116 /nfs/dbraw/zinc/75/61/16/519756116.db2.gz FENOOCYBEBBYIR-KKMMTYAHSA-N -1 3 476.442 0.679 40 30 JCEBHM [O-]c1ccccc1/C=N\NC(=S)NN1CCN(NC(=S)N/N=C/c2ccccc2O)CC1 ZINC000008618729 526369771 /nfs/dbraw/zinc/36/97/71/526369771.db2.gz GQDKWLJNCQALOS-VOKWCDJLSA-N -1 3 472.600 0.842 40 30 JCEBHM [O-]c1ccccc1/C=N/NC(=S)NN1CCN(NC(=S)N/N=C\c2ccccc2O)CC1 ZINC000008618729 526369761 /nfs/dbraw/zinc/36/97/61/526369761.db2.gz GQDKWLJNCQALOS-VOKWCDJLSA-N -1 3 472.600 0.842 40 30 JCEBHM [O-]c1ccccc1/C=N/NC(=S)NN1CCN(NC(=S)N/N=C/c2ccccc2O)CC1 ZINC000008618731 526370624 /nfs/dbraw/zinc/37/06/24/526370624.db2.gz GQDKWLJNCQALOS-JFMUQQRKSA-N -1 3 472.600 0.842 40 30 JCEBHM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CS/C(=N/C(C)C)NC(C)C)[C@@H]2SC1 ZINC000022001587 519755421 /nfs/dbraw/zinc/75/54/21/519755421.db2.gz JYXACOFERDBGGQ-YOEHRIQHSA-N -1 3 472.589 0.784 40 30 JCEBHM CC(=O)OCC1=C(C(=O)[O-])N2C(=O)[C@H](NC(=O)CS/C(=N/C(C)C)NC(C)C)[C@H]2SC1 ZINC000022001601 519755294 /nfs/dbraw/zinc/75/52/94/519755294.db2.gz JYXACOFERDBGGQ-WMLDXEAASA-N -1 3 472.589 0.784 40 30 JCEBHM C[C@@H]1O[C@H](O[C@@]23C(=O)[C@@H](O)[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3cccc([O-])c3C2=O)CC[C@H]1O ZINC000028539495 556335643 /nfs/dbraw/zinc/33/56/43/556335643.db2.gz CKZNKYSWWCSICZ-XRNHESMJSA-N -1 3 486.473 0.095 40 30 biogenic,in-vitro JCEBHM C[C@@H]1O[C@@H](O[C@@]23C(=O)[C@@H](O)[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3cccc([O-])c3C2=O)CC[C@@H]1O ZINC000031162840 556393367 /nfs/dbraw/zinc/39/33/67/556393367.db2.gz CKZNKYSWWCSICZ-WVDVBQMHSA-N -1 3 486.473 0.095 40 30 biogenic,in-vitro JCEBHM C[C@@H]1O[C@H](O[C@@]23C(=O)[C@@H](O)[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3cccc([O-])c3C2=O)CC[C@@H]1O ZINC000031162847 556393321 /nfs/dbraw/zinc/39/33/21/556393321.db2.gz CKZNKYSWWCSICZ-TZUUZYQISA-N -1 3 486.473 0.095 40 30 biogenic,in-vitro JCEBHM CN(C)[C@@H]1C(=O)C(C(N)=O)=C([O-])[C@@]2(O)C(=O)C[C@@H]([C@]3(C)OC(=O)c4c3c(Cl)ccc4O)C[C@@H]12 ZINC000031391953 556396474 /nfs/dbraw/zinc/39/64/74/556396474.db2.gz GFSLIMZISCAANG-AXVXPIMKSA-N -1 3 478.885 0.568 40 30 in-vitro JCEBHM COc1cc(CN=Nc2nnc3c(=O)[n-]c(=O)[nH]c3n2)cc(I)c1O ZINC000031939389 556411770 /nfs/dbraw/zinc/41/17/70/556411770.db2.gz HWHASBQJQNZQGJ-TVPGTPATSA-N -1 3 455.172 0.579 40 30 JCEBHM C[C@@H]1O[C@@H](O[C@@]23C(=O)[C@@H](O)[C@](C)(O)C[C@]2(O)C=CC2=C3C(=O)c3cccc([O-])c3C2=O)CC[C@H]1O ZINC000035458031 560081753 /nfs/dbraw/zinc/08/17/53/560081753.db2.gz CKZNKYSWWCSICZ-BFKFBTNVSA-N -1 3 486.473 0.095 40 30 biogenic,in-vitro JCEBHM CC(=O)OC[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CN=Nc1nc(=O)c2ccccc2[n-]1)OC(C)=O ZINC000038811551 569807906 /nfs/dbraw/zinc/80/79/06/569807906.db2.gz FENOOCYBEBBYIR-KBJBKKHLSA-N -1 3 476.442 0.679 40 30 JCEBHM CC(=O)OC[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](CN=Nc1nc(=O)c2ccccc2[n-]1)OC(C)=O ZINC000038811552 569807941 /nfs/dbraw/zinc/80/79/41/569807941.db2.gz FENOOCYBEBBYIR-UBRHYFDESA-N -1 3 476.442 0.679 40 30 JCEBHM COc1cc(CN=Nc2nc3c(c(=O)n(C)c(=O)n3C)n2C)cc(I)c1[O-] ZINC000059488837 569605633 /nfs/dbraw/zinc/60/56/33/569605633.db2.gz YPUNCERJTRLUHC-CNHKJKLMSA-N -1 3 484.254 0.736 40 30 JCEBHM O=C1Nc2ccccc2C1=N[N-]c1ccc([N+](=O)[O-])cc1S(=O)(=O)N1CCN(CCO)CC1 ZINC000059489826 569605927 /nfs/dbraw/zinc/60/59/27/569605927.db2.gz ZOKKRVNAMRDBAL-UHFFFAOYSA-N -1 3 474.499 0.662 40 30 JCEBHM CN1C(=O)C(=N[N-]c2ccc([N+](=O)[O-])cc2S(=O)(=O)N2CCN(CCO)CC2)c2ccccc21 ZINC000059489852 195407464 /nfs/dbraw/zinc/40/74/64/195407464.db2.gz IELOFTOPIIGMRW-ATJXCDBQSA-N -1 3 488.526 0.686 40 30 JCEBHM CC(=O)OC[C@H]1O[C@@H](/N=C/c2ccccc2[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000068602985 569691418 /nfs/dbraw/zinc/69/14/18/569691418.db2.gz HKXIPGPOUUKMAQ-ATVGJJIXSA-N -1 3 451.428 0.894 40 30 JCEBHM CC(=O)OC[C@@H]1O[C@@H](/N=C/c2ccccc2[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000068602991 569691369 /nfs/dbraw/zinc/69/13/69/569691369.db2.gz HKXIPGPOUUKMAQ-ZVZZHQCNSA-N -1 3 451.428 0.894 40 30 JCEBHM CC(=O)OC[C@H]1O[C@@H](/N=C/c2ccccc2[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000068602995 569691427 /nfs/dbraw/zinc/69/14/27/569691427.db2.gz HKXIPGPOUUKMAQ-TWXAMSDYSA-N -1 3 451.428 0.894 40 30 JCEBHM CC(=O)OC[C@@H]1O[C@@H](/N=C/c2ccccc2[O-])[C@@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000068603003 569691323 /nfs/dbraw/zinc/69/13/23/569691323.db2.gz HKXIPGPOUUKMAQ-SYUSFDALSA-N -1 3 451.428 0.894 40 30 JCEBHM NCCO/N=C(\CCCCO[C@@H]1O[C@H](C(=O)[O-])[C@@H](O)[C@H](O)[C@H]1O)c1ccc(C(F)(F)F)cc1 ZINC000077287191 569705447 /nfs/dbraw/zinc/70/54/47/569705447.db2.gz BFHCANBAKJDDQR-PCTIKJEGSA-N -1 3 480.436 0.464 40 30 in-vitro JCEBHM CC(=O)OC[C@@H]1O[C@H](/N=C/c2ccccc2[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000110219230 569860748 /nfs/dbraw/zinc/86/07/48/569860748.db2.gz HKXIPGPOUUKMAQ-GJIDDTEDSA-N -1 3 451.428 0.894 40 30 JCEBHM CC(=O)OC[C@@H]1O[C@H](/N=C/c2ccccc2[O-])[C@H](OC(C)=O)[C@H](OC(C)=O)[C@H]1OC(C)=O ZINC000245239297 570057706 /nfs/dbraw/zinc/05/77/06/570057706.db2.gz HKXIPGPOUUKMAQ-ASQJLTSKSA-N -1 3 451.428 0.894 40 30 JCEBHM CC(=O)OC[C@@H]1O[C@H](/N=C/c2ccccc2[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O ZINC000245239298 570057715 /nfs/dbraw/zinc/05/77/15/570057715.db2.gz HKXIPGPOUUKMAQ-GOXMPPCLSA-N -1 3 451.428 0.894 40 30 JCEBHM CC(=O)OC[C@@H]1O[C@H](/N=C/c2ccccc2[O-])[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O ZINC000245239299 570057704 /nfs/dbraw/zinc/05/77/04/570057704.db2.gz HKXIPGPOUUKMAQ-SOBYRRLISA-N -1 3 451.428 0.894 40 30 JCEBHM