PC-Compounds ::= { { id { id cid 53301941 }, 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 { f, o, o, 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, 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, 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 7, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 11, 13, 14, 14, 15, 16, 16, 17, 17, 18, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 30, 30, 31, 31, 31, 33, 33, 33, 34, 34, 34 }, aid2 { 32, 18, 33, 19, 34, 8, 11, 13, 6, 12, 15, 23, 30, 31, 9, 16, 12, 17, 12, 13, 15, 14, 35, 36, 37, 20, 22, 21, 18, 38, 19, 39, 19, 23, 40, 26, 27, 24, 41, 25, 25, 42, 43, 28, 44, 29, 45, 32, 46, 32, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59 }, order { single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 23572, 10, -4 }, { 80641, 10, -4 }, { 62902, 10, -4 }, { 62781, 10, -4 }, { 35998, 10, -4 }, { 30162, 10, -4 }, { 54121, 10, -4 }, { 62781, 10, -4 }, { 54121, 10, -4 }, { 4546, 10, -3 }, { 71441, 10, -4 }, { 4546, 10, -3 }, { 54121, 10, -4 }, { 71441, 10, -4 }, { 35998, 10, -4 }, { 71881, 10, -4 }, { 5396, 10, -3 }, { 71961, 10, -4 }, { 62941, 10, -4 }, { 62781, 10, -4 }, { 32892, 10, -4 }, { 80102, 10, -4 }, { 62781, 10, -4 }, { 80102, 10, -4 }, { 71441, 10, -4 }, { 23107, 10, -4 }, { 3957, 10, -3 }, { 2, 10, 0 }, { 36464, 10, -4 }, { 54121, 10, -4 }, { 4546, 10, -3 }, { 26678, 10, -4 }, { 89282, 10, -4 }, { 54222, 10, -4 }, { 77547, 10, -4 }, { 73562, 10, -4 }, { 54121, 10, -4 }, { 77214, 10, -4 }, { 48555, 10, -4 }, { 57412, 10, -4 }, { 85471, 10, -4 }, { 85471, 10, -4 }, { 71441, 10, -4 }, { 18966, 10, -4 }, { 45637, 10, -4 }, { 13933, 10, -4 }, { 40604, 10, -4 }, { 47921, 10, -4 }, { 54121, 10, -4 }, { 60321, 10, -4 }, { 4856, 10, -3 }, { 40091, 10, -4 }, { 4236, 10, -3 }, { 86161, 10, -4 }, { 94639, 10, -4 }, { 92402, 10, -4 }, { 57302, 10, -4 }, { 48841, 10, -4 }, { 51143, 10, -4 } }, y { { -41398, 10, -4 }, { 30122, 10, -4 }, { 40363, 10, -4 }, { -33, 10, -3 }, { 12718, 10, -4 }, { 467, 10, -3 }, { -3533, 10, -3 }, { 967, 10, -3 }, { 1467, 10, -3 }, { -33, 10, -3 }, { -533, 10, -3 }, { 967, 10, -3 }, { -533, 10, -3 }, { -1533, 10, -3 }, { -3377, 10, -4 }, { 14739, 10, -4 }, { 25086, 10, -4 }, { 25155, 10, -4 }, { 30363, 10, -4 }, { -2033, 10, -3 }, { -12882, 10, -4 }, { -2033, 10, -3 }, { -3033, 10, -3 }, { -3033, 10, -3 }, { -3533, 10, -3 }, { -14944, 10, -4 }, { -20325, 10, -4 }, { -2445, 10, -3 }, { -2983, 10, -3 }, { -4533, 10, -3 }, { -3033, 10, -3 }, { -31892, 10, -4 }, { 25088, 10, -4 }, { 4533, 10, -3 }, { -6406, 10, -4 }, { 497, 10, -4 }, { -1153, 10, -3 }, { 11577, 10, -4 }, { 28123, 10, -4 }, { -1723, 10, -3 }, { -1723, 10, -3 }, { -3343, 10, -3 }, { -4153, 10, -3 }, { -1033, 10, -3 }, { -19046, 10, -4 }, { -25728, 10, -4 }, { -34445, 10, -4 }, { -4533, 10, -3 }, { -5153, 10, -3 }, { -4533, 10, -3 }, { -2496, 10, -3 }, { -2723, 10, -3 }, { -35699, 10, -4 }, { 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 { 4, 4, 5, 5, 6, 8, 8, 9, 9, 10, 10, 14, 14, 16, 17, 18, 20, 21, 21, 22, 23, 24, 26, 27, 28, 29 }, aid2 { 8, 13, 6, 12, 15, 9, 16, 12, 17, 13, 15, 20, 22, 18, 19, 19, 23, 26, 27, 24, 25, 25, 28, 29, 32, 32 } } } } } }, 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 { 661, 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 6 }, { 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 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 "2021.05.07" }, value binary '00000371E07BB1000000000000000000000000000001600000003C60 C1000000000058B1D400001F00080000000C0CC19E0E3EC6F30C1400A20334674400928C203122 2018D8203EEC980D26E2C4F1DB84B42A66C819CAE807B0D0F30E20400142000240004080028400 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 "3-[[3-(4-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinol in-5-yl]methyl]-N,N-dimethyl-aniline" }, { 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-fluorophenyl)-7,8-dimethoxy-5-pyrazolo[4,3-c]quin olinyl]methyl]-N,N-dimethylaniline" }, { 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-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinoli n-5-yl]methyl]-N,N-dimethylaniline" }, { 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-fluorophenyl)-7,8-dimethoxypyrazolo[4,3-c]quinoli n-5-yl]methyl]-N,N-dimethylaniline" }, { 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-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quinol in-5-yl]methyl]-N,N-dimethyl-aniline" }, { 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-fluorophenyl)-7,8-dimethoxy-pyrazolo[4,3-c]quino lin-5-yl]methyl]phenyl]-dimethyl-amine" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C27H25FN4O2/c1-31(2)20-7-5-6-17(12-20)15-32-16-22 -26(18-8-10-19(28)11-9-18)29-30-27(22)21-13-24(33-3)25(34-4)14-23(21)32/h5-14, 16H,15H2,1-4H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LLIHUKWHRYFDCX-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 { 44, 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 "456.19615422" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H25FN4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "456.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=CC=CC(=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=C C=C(C=C5)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CN(C)C1=CC=CC(=C1)CN2C=C3C(=NN=C3C4=CC(=C(C=C42)OC)OC)C5=C C=C(C=C5)F" }, { 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 { 524, 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 "456.19615422" } }, count { heavy-atom 34, 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 } } }