PC-Compounds ::= { { id { id cid 71305063 }, atoms { aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, element { o, o, n, n, n, n, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 16, 17, 17, 17, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 18, 20, 52, 4, 15, 17, 10, 14, 19, 18, 22, 25, 28, 29, 28, 30, 10, 11, 12, 13, 14, 16, 32, 33, 34, 35, 36, 37, 38, 39, 15, 18, 40, 41, 42, 20, 43, 44, 21, 22, 45, 46, 23, 24, 47, 26, 48, 27, 49, 26, 27, 50, 51, 31, 30, 53, 54, 55, 56, 57 }, order { double, single, single, single, single, single, double, single, double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single } }, coords { { type { twod, computed, units-unknown }, aid { 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, conformers { { x { { 70767, 10, -4 }, { 101861, 10, -4 }, { 85758, 10, -4 }, { 91554, 10, -4 }, { 68381, 10, -4 }, { 58733, 10, -4 }, { 33548, 10, -4 }, { 27787, 10, -4 }, { 88737, 10, -4 }, { 85677, 10, -4 }, { 91796, 10, -4 }, { 98257, 10, -4 }, { 79216, 10, -4 }, { 76231, 10, -4 }, { 7628, 10, -3 }, { 10157, 10, -3 }, { 88912, 10, -4 }, { 68493, 10, -4 }, { 58643, 10, -4 }, { 98707, 10, -4 }, { 52369, 10, -4 }, { 54349, 10, -4 }, { 42489, 10, -4 }, { 55976, 10, -4 }, { 39822, 10, -4 }, { 36215, 10, -4 }, { 49702, 10, -4 }, { 3616, 10, -3 }, { 2356, 10, -3 }, { 2, 10, 0 }, { 45505, 10, -4 }, { 91559, 10, -4 }, { 85653, 10, -4 }, { 9636, 10, -3 }, { 10416, 10, -3 }, { 100154, 10, -4 }, { 81113, 10, -4 }, { 73313, 10, -4 }, { 77319, 10, -4 }, { 102879, 10, -4 }, { 107631, 10, -4 }, { 100262, 10, -4 }, { 82778, 10, -4 }, { 88737, 10, -4 }, { 104841, 10, -4 }, { 98882, 10, -4 }, { 48149, 10, -4 }, { 40252, 10, -4 }, { 62102, 10, -4 }, { 30089, 10, -4 }, { 51939, 10, -4 }, { 107934, 10, -4 }, { 20171, 10, -4 }, { 14015, 10, -4 }, { 47712, 10, -4 }, { 51299, 10, -4 }, { 43298, 10, -4 } }, y { { -33487, 10, -4 }, { -41467, 10, -4 }, { -20475, 10, -4 }, { -12398, 10, -4 }, { -1279, 10, -4 }, { -21572, 10, -4 }, { 27596, 10, -4 }, { 42716, 10, -4 }, { 514, 10, -3 }, { -438, 10, -3 }, { 14661, 10, -4 }, { 2081, 10, -4 }, { 8199, 10, -4 }, { -7475, 10, -4 }, { -17475, 10, -4 }, { 16772, 10, -4 }, { -29964, 10, -4 }, { -23749, 10, -4 }, { -3553, 10, -4 }, { -31978, 10, -4 }, { 4234, 10, -4 }, { -12584, 10, -4 }, { 2695, 10, -4 }, { 13561, 10, -4 }, { 19808, 10, -4 }, { 10482, 10, -4 }, { 21348, 10, -4 }, { 37248, 10, -4 }, { 27097, 10, -4 }, { 36442, 10, -4 }, { 40809, 10, -4 }, { 20856, 10, -4 }, { 15504, 10, -4 }, { -3822, 10, -4 }, { 184, 10, -4 }, { 7984, 10, -4 }, { 14102, 10, -4 }, { 10096, 10, -4 }, { 2297, 10, -4 }, { 10711, 10, -4 }, { 1808, 10, -3 }, { 22832, 10, -4 }, { -30869, 10, -4 }, { -36162, 10, -4 }, { -31074, 10, -4 }, { -2578, 10, -3 }, { -12615, 10, -4 }, { -3088, 10, -4 }, { 14516, 10, -4 }, { 9527, 10, -4 }, { 27131, 10, -4 }, { -42716, 10, -4 }, { 21906, 10, -4 }, { 38062, 10, -4 }, { 35015, 10, -4 }, { 43016, 10, -4 }, { 46602, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 5, 5, 6, 6, 7, 7, 8, 8, 10, 14, 15, 19, 21, 21, 23, 24, 25, 25, 29 }, aid2 { 4, 15, 10, 14, 19, 18, 22, 28, 29, 28, 30, 14, 15, 18, 22, 23, 24, 26, 27, 26, 27, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 715, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 1 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value ival 6 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value binary '00000371E07BB000000000000000000000000000000162C000003000 0000040000000081F000001E00080800000E08E19F063FD0970C1200AA033777740092842D3792 A019D821B874D88A78FAC0DDF194A588688802D8C9671C88808F08000000000000001000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-(1,1-dimethylpropyl)-1-(2-hydroxyethyl)-5-[4-(2-methylim idazol-1-yl)phenyl]pyrazolo[4,3-e][1,4]diazepin-8-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1 -imidazolyl)phenyl]-8-pyrazolo[4,3-e][1,4]diazepinone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylim idazol-1-yl)phenyl]pyrazolo[4,3-e][1,4]diazepin-8-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylim idazol-1-yl)phenyl]pyrazolo[4,3-e][1,4]diazepin-8-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylim idazol-1-yl)phenyl]pyrazolo[4,3-e][1,4]diazepin-8-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "3-tert-amyl-1-(2-hydroxyethyl)-5-[4-(2-methylimidazol-1-yl )phenyl]pyrazolo[4,3-e][1,4]diazepin-8-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H26N6O2/c1-5-23(3,4)21-19-20(29(27-21)12-13-30 )22(31)25-14-18(26-19)16-6-8-17(9-7-16)28-11-10-24-15(28)2/h6-11,14,30H,5,12-1 3H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "FXBLVQONVPGKRY-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 26, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.21172409" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H26N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)(C)C1=NN(C2=C1N=C(C=NC2=O)C3=CC=C(C=C3)N4C=CN=C4C)CCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC(C)(C)C1=NN(C2=C1N=C(C=NC2=O)C3=CC=C(C=C3)N4C=CN=C4C)CCO" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, value fval { 977, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "418.21172409" } }, count { heavy-atom 31, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }