PC-Compounds ::= { { id { id cid 71305062 }, 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, 58, 59 }, 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, h, h } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 6, 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, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 31, 31, 31 }, aid2 { 18, 21, 54, 4, 15, 17, 10, 14, 19, 18, 20, 47, 25, 28, 29, 28, 30, 10, 11, 12, 13, 14, 16, 32, 33, 34, 35, 36, 37, 38, 39, 15, 18, 40, 41, 42, 21, 43, 44, 20, 22, 45, 46, 48, 49, 23, 24, 26, 50, 27, 51, 26, 27, 52, 53, 31, 30, 55, 56, 57, 58, 59 }, order { double, single, single, single, single, single, double, single, double, single, single, single, 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, single, single, double, 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, 58, 59 }, conformers { { x { { 72674, 10, -4 }, { 103768, 10, -4 }, { 87665, 10, -4 }, { 9346, 10, -3 }, { 70288, 10, -4 }, { 6064, 10, -3 }, { 35455, 10, -4 }, { 21907, 10, -4 }, { 90643, 10, -4 }, { 87584, 10, -4 }, { 93703, 10, -4 }, { 100164, 10, -4 }, { 81123, 10, -4 }, { 78138, 10, -4 }, { 78187, 10, -4 }, { 103477, 10, -4 }, { 90819, 10, -4 }, { 704, 10, -2 }, { 6055, 10, -3 }, { 56256, 10, -4 }, { 100614, 10, -4 }, { 54276, 10, -4 }, { 44396, 10, -4 }, { 57883, 10, -4 }, { 41729, 10, -4 }, { 38122, 10, -4 }, { 51609, 10, -4 }, { 25467, 10, -4 }, { 38067, 10, -4 }, { 29694, 10, -4 }, { 2, 10, 0 }, { 93466, 10, -4 }, { 8756, 10, -3 }, { 98267, 10, -4 }, { 106067, 10, -4 }, { 102061, 10, -4 }, { 8302, 10, -3 }, { 7522, 10, -3 }, { 79226, 10, -4 }, { 104786, 10, -4 }, { 109538, 10, -4 }, { 102169, 10, -4 }, { 84685, 10, -4 }, { 90644, 10, -4 }, { 5139, 10, -3 }, { 51428, 10, -4 }, { 56798, 10, -4 }, { 106748, 10, -4 }, { 100789, 10, -4 }, { 42159, 10, -4 }, { 64009, 10, -4 }, { 31996, 10, -4 }, { 53846, 10, -4 }, { 109841, 10, -4 }, { 43861, 10, -4 }, { 29385, 10, -4 }, { 14809, 10, -4 }, { 1661, 10, -3 }, { 25191, 10, -4 } }, y { { -33487, 10, -4 }, { -41467, 10, -4 }, { -20475, 10, -4 }, { -12398, 10, -4 }, { -1279, 10, -4 }, { -21572, 10, -4 }, { 27596, 10, -4 }, { 36442, 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 }, { -12584, 10, -4 }, { -31978, 10, -4 }, { 4234, 10, -4 }, { 2695, 10, -4 }, { 13561, 10, -4 }, { 19808, 10, -4 }, { 10482, 10, -4 }, { 21348, 10, -4 }, { 27097, 10, -4 }, { 37248, 10, -4 }, { 42716, 10, -4 }, { 18724, 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 }, { -8743, 10, -4 }, { -16474, 10, -4 }, { -26439, 10, -4 }, { -31074, 10, -4 }, { -2578, 10, -3 }, { -3088, 10, -4 }, { 14516, 10, -4 }, { 9527, 10, -4 }, { 27131, 10, -4 }, { -42716, 10, -4 }, { 39456, 10, -4 }, { 48908, 10, -4 }, { 22114, 10, -4 }, { 13533, 10, -4 }, { 15334, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 7, 7, 8, 8, 10, 14, 22, 22, 23, 24, 25, 25, 29 }, aid2 { 4, 15, 10, 28, 29, 28, 30, 14, 15, 23, 24, 26, 27, 26, 27, 30 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 675, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371E07BB000000000000000000000000000000162C000003000 0000040000000081F000001E00180800000E08E19F063FD097CC1200AA033777740092842D3792 A019D8A1B874D88A78FAC0DDF194A588688E02D8C9671C88808F08000000000000001000000000 000000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "3-(1,1-dimethylpropyl)-1-(2-hydroxyethyl)-5-[4-(2-methylim idazol-1-yl)phenyl]-6,7-dihydropyrazolo[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 "2021.10.14" }, value sval "1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methyl-1 -imidazolyl)phenyl]-6,7-dihydropyrazolo[4,3-e][1,4]diazepin-8-one" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylim idazol-1-yl)phenyl]-6,7-dihydropyrazolo[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 "2021.10.14" }, value sval "1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylim idazol-1-yl)phenyl]-6,7-dihydropyrazolo[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 "2021.10.14" }, value sval "1-(2-hydroxyethyl)-3-(2-methylbutan-2-yl)-5-[4-(2-methylim idazol-1-yl)phenyl]-6,7-dihydropyrazolo[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 "2021.10.14" }, value sval "3-tert-amyl-1-(2-hydroxyethyl)-5-[4-(2-methylimidazol-1-yl )phenyl]-6,7-dihydropyrazolo[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 "2021.10.14" }, value sval "InChI=1S/C23H28N6O2/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/h6-11,30H,5,12-14H2 ,1-4H3,(H,25,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "FSYSOQAXVZSDSJ-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 25, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "420.22737416" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H28N6O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "420.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCC(C)(C)C1=NN(C2=C1N=C(CNC2=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 "2021.10.14" }, value sval "CCC(C)(C)C1=NN(C2=C1N=C(CNC2=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 "2021.10.14" }, value fval { 973, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "420.22737416" } }, 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 } } }