PC-Compounds ::= { { id { id cid 2137218 }, 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, c, c, c, c, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 8, 10, 10, 10, 11, 12, 13, 13, 14, 14, 15, 15, 16, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 32 }, aid2 { 16, 30, 17, 31, 6, 10, 11, 5, 9, 12, 7, 13, 9, 14, 9, 11, 12, 15, 33, 34, 35, 18, 16, 36, 17, 37, 19, 20, 17, 22, 23, 21, 38, 24, 39, 25, 29, 26, 40, 27, 41, 25, 42, 43, 28, 44, 28, 45, 32, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, double, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, 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 { { 80641, 10, -4 }, { 62902, 10, -4 }, { 62781, 10, -4 }, { 35998, 10, -4 }, { 30162, 10, -4 }, { 62781, 10, -4 }, { 54121, 10, -4 }, { 4546, 10, -3 }, { 4546, 10, -3 }, { 71441, 10, -4 }, { 54121, 10, -4 }, { 35998, 10, -4 }, { 71881, 10, -4 }, { 5396, 10, -3 }, { 71441, 10, -4 }, { 71961, 10, -4 }, { 62941, 10, -4 }, { 32892, 10, -4 }, { 62781, 10, -4 }, { 80102, 10, -4 }, { 62781, 10, -4 }, { 23107, 10, -4 }, { 3957, 10, -3 }, { 80102, 10, -4 }, { 71441, 10, -4 }, { 2, 10, 0 }, { 36464, 10, -4 }, { 26678, 10, -4 }, { 54121, 10, -4 }, { 89282, 10, -4 }, { 54222, 10, -4 }, { 23572, 10, -4 }, { 77547, 10, -4 }, { 73562, 10, -4 }, { 54121, 10, -4 }, { 77214, 10, -4 }, { 48555, 10, -4 }, { 57412, 10, -4 }, { 85471, 10, -4 }, { 18966, 10, -4 }, { 45637, 10, -4 }, { 85471, 10, -4 }, { 71441, 10, -4 }, { 13933, 10, -4 }, { 40604, 10, -4 }, { 51021, 10, -4 }, { 48751, 10, -4 }, { 57221, 10, -4 }, { 86161, 10, -4 }, { 94639, 10, -4 }, { 92402, 10, -4 }, { 57302, 10, -4 }, { 48841, 10, -4 }, { 51143, 10, -4 }, { 17679, 10, -4 }, { 21646, 10, -4 }, { 29465, 10, -4 } }, y { { 28156, 10, -4 }, { 38397, 10, -4 }, { -2295, 10, -4 }, { 10752, 10, -4 }, { 2705, 10, -4 }, { 7705, 10, -4 }, { 12704, 10, -4 }, { -2295, 10, -4 }, { 7705, 10, -4 }, { -7295, 10, -4 }, { -7295, 10, -4 }, { -5343, 10, -4 }, { 12773, 10, -4 }, { 2312, 10, -3 }, { -17296, 10, -4 }, { 23189, 10, -4 }, { 28397, 10, -4 }, { -14848, 10, -4 }, { -22296, 10, -4 }, { -22296, 10, -4 }, { -32296, 10, -4 }, { -1691, 10, -3 }, { -22291, 10, -4 }, { -32296, 10, -4 }, { -37296, 10, -4 }, { -26415, 10, -4 }, { -31796, 10, -4 }, { -33858, 10, -4 }, { -37296, 10, -4 }, { 23122, 10, -4 }, { 43364, 10, -4 }, { -43364, 10, -4 }, { -8372, 10, -4 }, { -1469, 10, -4 }, { -13496, 10, -4 }, { 9611, 10, -4 }, { 26157, 10, -4 }, { -19196, 10, -4 }, { -19196, 10, -4 }, { -12296, 10, -4 }, { -21012, 10, -4 }, { -35396, 10, -4 }, { -43496, 10, -4 }, { -27694, 10, -4 }, { -36411, 10, -4 }, { -31926, 10, -4 }, { -40396, 10, -4 }, { -42665, 10, -4 }, { 17765, 10, -4 }, { 20002, 10, -4 }, { 2848, 10, -3 }, { 48745, 10, -4 }, { 46443, 10, -4 }, { 37982, 10, -4 }, { -41438, 10, -4 }, { -49257, 10, -4 }, { -4529, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, 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, 4, 5, 6, 6, 7, 7, 8, 8, 13, 14, 15, 15, 16, 18, 18, 19, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 6, 11, 5, 9, 12, 7, 13, 9, 14, 11, 12, 16, 17, 19, 20, 17, 22, 23, 21, 24, 25, 26, 27, 25, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 61, 10, 1 } }, { 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 4 }, { 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 0 }, { 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 5 }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 C1000000000058B1D400001E00080000000C0CC19E063EC6F30C1400A20334674400928C203122 2018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30E6040030200024000C080060400 048000000000000000'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 "7,8-dimethoxy-5-(m-tolylmethyl)-3-(p-tolyl)pyrazolo[4,3-c] quinoline" }, { 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 "7,8-dimethoxy-3-(4-methylphenyl)-5-[(3-methylphenyl)methyl ]pyrazolo[4,3-c]quinoline" }, { 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 "7,8-dimethoxy-3-(4-methylphenyl)-5-[(3-methylphenyl)methyl ]pyrazolo[4,3-c]quinoline" }, { 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 "7,8-dimethoxy-3-(4-methylphenyl)-5-[(3-methylphenyl)methyl ]pyrazolo[4,3-c]quinoline" }, { 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 "7,8-dimethoxy-3-(4-methylphenyl)-5-[(3-methylphenyl)methyl ]pyrazolo[4,3-c]quinoline" }, { 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 "7,8-dimethoxy-5-(3-methylbenzyl)-3-(p-tolyl)pyrazolo[4,3-c ]quinoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H25N3O2/c1-17-8-10-20(11-9-17)26-22-16-30(15-1 9-7-5-6-18(2)12-19)23-14-25(32-4)24(31-3)13-21(23)27(22)29-28-26/h5-14,16H,15H 2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MVONWRFOXDDZQA-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 { 49, 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 "423.19467705" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H25N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "423.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=CC(=C(C=C43)OC)OC)CC5=CC=CC (=C5)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=C(C=C1)C2=NN=C3C2=CN(C4=CC(=C(C=C43)OC)OC)CC5=CC=CC (=C5)C" }, { 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 { 492, 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 "423.19467705" } }, count { heavy-atom 32, 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 } } }