PC-Compounds ::= { { id { id cid 76420216 }, 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 }, element { o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 7, 8, 8, 9, 9, 9, 11, 11, 11, 14, 14, 15, 15, 15, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 12, 10, 13, 4, 13, 39, 16, 6, 8, 14, 15, 13, 16, 25, 9, 11, 17, 18, 10, 12, 10, 26, 27, 12, 28, 29, 19, 20, 30, 31, 32, 21, 33, 34, 35, 36, 37, 38, 22, 40, 23, 41, 42, 43, 44, 24, 45, 24, 46, 47 }, order { double, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, 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, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 14, below 15, parity any, type tetrahedral }, tetrahedral { center 6, above 5, top 13, bottom 16, below 25, parity any, type tetrahedral } }, 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 }, conformers { { x { { 39176, 10, -4 }, { 5666, 10, -3 }, { 74783, 10, -4 }, { 80619, 10, -4 }, { 5666, 10, -3 }, { 6532, 10, -3 }, { 3, 10, 0 }, { 48, 10, -1 }, { 39061, 10, -4 }, { 48, 10, -1 }, { 3, 10, 0 }, { 39061, 10, -4 }, { 6532, 10, -3 }, { 6166, 10, -3 }, { 5166, 10, -3 }, { 74783, 10, -4 }, { 2, 10, 0 }, { 25033, 10, -4 }, { 7166, 10, -3 }, { 5666, 10, -3 }, { 77889, 10, -4 }, { 7666, 10, -3 }, { 6166, 10, -3 }, { 7166, 10, -3 }, { 65977, 10, -4 }, { 35124, 10, -4 }, { 43107, 10, -4 }, { 27909, 10, -4 }, { 23891, 10, -4 }, { 5703, 10, -3 }, { 4856, 10, -3 }, { 46291, 10, -4 }, { 19976, 10, -4 }, { 138, 10, -2 }, { 20024, 10, -4 }, { 19652, 10, -4 }, { 21954, 10, -4 }, { 30415, 10, -4 }, { 76709, 10, -4 }, { 7476, 10, -3 }, { 5046, 10, -3 }, { 83783, 10, -4 }, { 79815, 10, -4 }, { 71996, 10, -4 }, { 8286, 10, -3 }, { 5856, 10, -3 }, { 7476, 10, -3 } }, y { { 9326, 10, -4 }, { -2102, 10, -3 }, { -19067, 10, -4 }, { -1102, 10, -3 }, { -102, 10, -3 }, { -602, 10, -3 }, { -16228, 10, -4 }, { -602, 10, -3 }, { -21367, 10, -4 }, { -1602, 10, -3 }, { -5812, 10, -4 }, { -673, 10, -4 }, { -1602, 10, -3 }, { 764, 10, -3 }, { 764, 10, -3 }, { -2973, 10, -4 }, { -16267, 10, -4 }, { -24908, 10, -4 }, { 764, 10, -3 }, { 163, 10, -2 }, { 6532, 10, -4 }, { 163, 10, -2 }, { 24961, 10, -4 }, { 24961, 10, -4 }, { 145, 10, -4 }, { -26157, 10, -4 }, { -26065, 10, -4 }, { 25, 10, -4 }, { -6873, 10, -4 }, { 1074, 10, -3 }, { 1301, 10, -3 }, { 454, 10, -3 }, { -10067, 10, -4 }, { -16291, 10, -4 }, { -22467, 10, -4 }, { -21828, 10, -4 }, { -30289, 10, -4 }, { -27987, 10, -4 }, { -24961, 10, -4 }, { 2271, 10, -4 }, { 163, 10, -2 }, { 4606, 10, -4 }, { 12426, 10, -4 }, { 8459, 10, -4 }, { 163, 10, -2 }, { 3033, 10, -3 }, { 3033, 10, -3 } }, style { annotation { wavy, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 6, 14, 14, 19, 20, 22, 23 }, aid2 { 15, 16, 19, 20, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 679, 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 3 }, { 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 1 }, { 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 '00000371E07B20000000000000000000000000000001000000003040 80000000000040810000001E00180000000F0C819800330082620000A803A67264001200012000 001888013000C80820328091108020002098000889471889C08F80000000000000000000000000 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 "3,4,7,7-tetramethyl-4-phenyl-1,3a,6,8-tetrahydropyrazolo[3 ,4-b]quinolin-5-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 "3,4,7,7-tetramethyl-4-phenyl-1,3a,6,8-tetrahydropyrazolo[3 ,4-b]quinolin-5-one" }, { 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 "3,4,7,7-tetramethyl-4-phenyl-1,3a,6,8-tetrahydropyr azolo[3,4-b]quinolin-5-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 "3,4,7,7-tetramethyl-4-phenyl-1,3a,6,8-tetrahydropyrazolo[3 ,4-b]quinolin-5-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 "3,4,7,7-tetramethyl-4-phenyl-1,3a,6,8-tetrahydropyrazolo[3 ,4-b]quinolin-5-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 "3,4,7,7-tetramethyl-4-phenyl-1,3a,6,8-tetrahydropyrazolo[3 ,4-b]quinolin-5-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/C20H23N3O/c1-12-16-18(23-22-12)21-14-10-19(2,3)11 -15(24)17(14)20(16,4)13-8-6-5-7-9-13/h5-9,16H,10-11H2,1-4H3,(H,21,23)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "VIGXNJMCZKKXLK-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 { 28, 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 "321.184112366" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H23N3O" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "321.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NNC2=NC3=C(C(=O)CC(C3)(C)C)C(C12)(C)C4=CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=NNC2=NC3=C(C(=O)CC(C3)(C)C)C(C12)(C)C4=CC=CC=C4" }, { 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 { 538, 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 "321.184112366" } }, count { heavy-atom 24, atom-chiral 2, atom-chiral-def 0, atom-chiral-undef 2, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }