PC-Compounds ::= { { id { id cid 2136904 }, 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, 60 }, 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, 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 } }, 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, 16, 17, 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, 33, 33, 33 }, aid2 { 17, 32, 18, 33, 6, 10, 11, 5, 9, 12, 7, 13, 9, 14, 9, 11, 12, 15, 34, 35, 36, 16, 17, 37, 18, 38, 21, 22, 19, 20, 18, 23, 39, 25, 40, 26, 41, 27, 42, 24, 29, 25, 30, 43, 28, 44, 28, 45, 31, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60 }, 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, double, single, double, single, double, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, 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, 58, 59, 60 }, conformers { { x { { 90426, 10, -4 }, { 72687, 10, -4 }, { 72566, 10, -4 }, { 45783, 10, -4 }, { 39947, 10, -4 }, { 72566, 10, -4 }, { 63906, 10, -4 }, { 55246, 10, -4 }, { 55246, 10, -4 }, { 81226, 10, -4 }, { 63906, 10, -4 }, { 45783, 10, -4 }, { 81666, 10, -4 }, { 63745, 10, -4 }, { 81226, 10, -4 }, { 42677, 10, -4 }, { 81746, 10, -4 }, { 72726, 10, -4 }, { 32892, 10, -4 }, { 49355, 10, -4 }, { 72566, 10, -4 }, { 89887, 10, -4 }, { 29785, 10, -4 }, { 36464, 10, -4 }, { 46249, 10, -4 }, { 72566, 10, -4 }, { 89887, 10, -4 }, { 81226, 10, -4 }, { 2, 10, 0 }, { 33357, 10, -4 }, { 81226, 10, -4 }, { 99067, 10, -4 }, { 64008, 10, -4 }, { 87332, 10, -4 }, { 83347, 10, -4 }, { 63906, 10, -4 }, { 86999, 10, -4 }, { 5834, 10, -3 }, { 28751, 10, -4 }, { 55422, 10, -4 }, { 67197, 10, -4 }, { 95256, 10, -4 }, { 50389, 10, -4 }, { 67197, 10, -4 }, { 95256, 10, -4 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 }, { 27464, 10, -4 }, { 31431, 10, -4 }, { 3925, 10, -3 }, { 75026, 10, -4 }, { 81226, 10, -4 }, { 87426, 10, -4 }, { 95946, 10, -4 }, { 104424, 10, -4 }, { 102187, 10, -4 }, { 67087, 10, -4 }, { 58626, 10, -4 }, { 60928, 10, -4 } }, y { { 30122, 10, -4 }, { 40363, 10, -4 }, { -33, 10, -3 }, { 12718, 10, -4 }, { 467, 10, -3 }, { 967, 10, -3 }, { 1467, 10, -3 }, { -33, 10, -3 }, { 967, 10, -3 }, { -533, 10, -3 }, { -533, 10, -3 }, { -3377, 10, -4 }, { 14739, 10, -4 }, { 25086, 10, -4 }, { -1533, 10, -3 }, { -12882, 10, -4 }, { 25155, 10, -4 }, { 30363, 10, -4 }, { -14944, 10, -4 }, { -20325, 10, -4 }, { -2033, 10, -3 }, { -2033, 10, -3 }, { -2445, 10, -3 }, { -31892, 10, -4 }, { -2983, 10, -3 }, { -3033, 10, -3 }, { -3033, 10, -3 }, { -3533, 10, -3 }, { -26512, 10, -4 }, { -41398, 10, -4 }, { -4533, 10, -3 }, { 25088, 10, -4 }, { 4533, 10, -3 }, { -6406, 10, -4 }, { 497, 10, -4 }, { -1153, 10, -3 }, { 11577, 10, -4 }, { 28123, 10, -4 }, { -1033, 10, -3 }, { -19046, 10, -4 }, { -1723, 10, -3 }, { -1723, 10, -3 }, { -34445, 10, -4 }, { -3343, 10, -3 }, { -3343, 10, -3 }, { -20445, 10, -4 }, { -2779, 10, -3 }, { -32578, 10, -4 }, { -39472, 10, -4 }, { -47291, 10, -4 }, { -43324, 10, -4 }, { -4533, 10, -3 }, { -5153, 10, -3 }, { -4533, 10, -3 }, { 19731, 10, -4 }, { 21968, 10, -4 }, { 30446, 10, -4 }, { 50711, 10, -4 }, { 48409, 10, -4 }, { 39948, 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, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 6, 6, 7, 7, 8, 8, 13, 14, 15, 15, 16, 16, 17, 19, 20, 21, 22, 23, 24, 26, 27 }, aid2 { 6, 11, 5, 9, 12, 7, 13, 9, 14, 11, 12, 17, 18, 21, 22, 19, 20, 18, 23, 25, 26, 27, 24, 25, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.01.29" }, 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 { 639, 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 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 2018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30EE040030200124000C080060400 248000000000000000'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-(3,4-dimethylphenyl)-7,8-dimethoxy-5-(p-tolylmethyl)pyra zolo[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 "3-(3,4-dimethylphenyl)-7,8-dimethoxy-5-[(4-methylphenyl)me thyl]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 "3-(3,4-dimethylphenyl)-7,8-dimethoxy-5-[(4-methylphenyl)me thyl]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 "3-(3,4-dimethylphenyl)-7,8-dimethoxy-5-[(4-methylphenyl)me thyl]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 "3-(3,4-dimethylphenyl)-7,8-dimethoxy-5-[(4-methylphenyl)me thyl]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 "3-(3,4-dimethylphenyl)-7,8-dimethoxy-5-(4-methylbenzyl)pyr azolo[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/C28H27N3O2/c1-17-6-9-20(10-7-17)15-31-16-23-27(21 -11-8-18(2)19(3)12-21)29-30-28(23)22-13-25(32-4)26(33-5)14-24(22)31/h6-14,16H, 15H2,1-5H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RRQDUXNWNCVSND-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 { 52, 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 "437.21032711" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H27N3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "437.5" }, { 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)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC(=C (C=C5)C)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)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=CC(=C (C=C5)C)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 "437.21032711" } }, count { heavy-atom 33, 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 } } }