PC-Compounds ::= { { id { id cid 2136896 }, 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 { f, 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 } }, bonds { aid1 { 1, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 9, 11, 12, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 29, 29, 30, 30, 30, 31, 32, 32, 32, 33, 33, 33 }, aid2 { 28, 18, 32, 19, 33, 7, 11, 12, 6, 10, 13, 8, 14, 10, 15, 10, 11, 13, 34, 17, 35, 36, 16, 18, 37, 19, 38, 20, 21, 24, 25, 19, 22, 39, 26, 40, 23, 27, 26, 30, 28, 41, 29, 42, 43, 44, 45, 46, 31, 31, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57 }, order { single, 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, double, single, single, single, single, single, double, single, single, single, single, single, double, 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 { { 63906, 10, -4 }, { 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 }, { 63906, 10, -4 }, { 81226, 10, -4 }, { 45783, 10, -4 }, { 81666, 10, -4 }, { 63745, 10, -4 }, { 42677, 10, -4 }, { 81226, 10, -4 }, { 81746, 10, -4 }, { 72726, 10, -4 }, { 32892, 10, -4 }, { 49355, 10, -4 }, { 29785, 10, -4 }, { 36464, 10, -4 }, { 72566, 10, -4 }, { 89887, 10, -4 }, { 46249, 10, -4 }, { 2, 10, 0 }, { 72566, 10, -4 }, { 89887, 10, -4 }, { 33357, 10, -4 }, { 81226, 10, -4 }, { 99067, 10, -4 }, { 64008, 10, -4 }, { 63906, 10, -4 }, { 87332, 10, -4 }, { 83347, 10, -4 }, { 86999, 10, -4 }, { 5834, 10, -3 }, { 28751, 10, -4 }, { 55422, 10, -4 }, { 67197, 10, -4 }, { 95256, 10, -4 }, { 50389, 10, -4 }, { 18721, 10, -4 }, { 13933, 10, -4 }, { 21279, 10, -4 }, { 95256, 10, -4 }, { 27464, 10, -4 }, { 31431, 10, -4 }, { 3925, 10, -3 }, { 81226, 10, -4 }, { 95946, 10, -4 }, { 104424, 10, -4 }, { 102187, 10, -4 }, { 67087, 10, -4 }, { 58626, 10, -4 }, { 60928, 10, -4 } }, y { { -37296, 10, -4 }, { 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 }, { -14848, 10, -4 }, { -17296, 10, -4 }, { 23189, 10, -4 }, { 28397, 10, -4 }, { -1691, 10, -3 }, { -22291, 10, -4 }, { -26415, 10, -4 }, { -33858, 10, -4 }, { -22296, 10, -4 }, { -22296, 10, -4 }, { -31796, 10, -4 }, { -28478, 10, -4 }, { -32296, 10, -4 }, { -32296, 10, -4 }, { -43364, 10, -4 }, { -37296, 10, -4 }, { 23122, 10, -4 }, { 43364, 10, -4 }, { -13496, 10, -4 }, { -8372, 10, -4 }, { -1469, 10, -4 }, { 9611, 10, -4 }, { 26157, 10, -4 }, { -12296, 10, -4 }, { -21012, 10, -4 }, { -19196, 10, -4 }, { -19196, 10, -4 }, { -36411, 10, -4 }, { -22411, 10, -4 }, { -29756, 10, -4 }, { -34544, 10, -4 }, { -35396, 10, -4 }, { -41438, 10, -4 }, { -49257, 10, -4 }, { -4529, 10, -3 }, { -43496, 10, -4 }, { 17765, 10, -4 }, { 20002, 10, -4 }, { 2848, 10, -3 }, { 48745, 10, -4 }, { 46443, 10, -4 }, { 37982, 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 { 4, 4, 5, 5, 6, 7, 7, 8, 8, 9, 9, 14, 15, 16, 16, 17, 17, 18, 20, 21, 22, 23, 24, 25, 28, 29 }, aid2 { 7, 11, 6, 10, 13, 8, 14, 10, 15, 11, 13, 18, 19, 20, 21, 24, 25, 19, 22, 26, 23, 26, 28, 29, 31, 31 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 653, 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 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 '00000371E07B31000000000000000000000000000001600000003C60 C1000000000058B1D400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C203122 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)-5-[(3-fluorophenyl)methyl]-7,8-dime thoxy-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 "3-(3,4-dimethylphenyl)-5-[(3-fluorophenyl)methyl]-7,8-dime thoxypyrazolo[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)-5-[(3-fluorophenyl)methyl]-7,8-dime thoxypyrazolo[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)-5-[(3-fluorophenyl)methyl]-7,8-dime thoxypyrazolo[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)-5-[(3-fluorophenyl)methyl]-7,8-dime thoxy-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)-5-(3-fluorobenzyl)-7,8-dimethoxy-py razolo[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/C27H24FN3O2/c1-16-8-9-19(10-17(16)2)26-22-15-31(1 4-18-6-5-7-20(28)11-18)23-13-25(33-4)24(32-3)12-21(23)27(22)30-29-26/h5-13,15H ,14H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RCXRJKHCXRYABV-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.18525518" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H24FN3O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "441.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=C(C=C1)C2=NN=C3C2=CN(C4=CC(=C(C=C43)OC)OC)CC5=CC(= CC=C5)F)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=C(C=C(C=C1)C2=NN=C3C2=CN(C4=CC(=C(C=C43)OC)OC)CC5=CC(= CC=C5)F)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 "441.18525518" } }, 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 } } }