PC-Compounds ::= { { id { id cid 69950197 }, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, element { f, o, o, o, n, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 20, 21, 21, 21, 23, 23, 24, 24, 26, 27, 27, 27, 28, 28, 29, 30, 31, 31, 32, 32, 33, 35, 35, 35, 36, 36, 36 }, aid2 { 25, 26, 33, 35, 34, 36, 13, 14, 17, 15, 21, 22, 22, 28, 22, 29, 29, 63, 64, 11, 12, 15, 16, 13, 37, 38, 14, 39, 40, 41, 42, 43, 44, 45, 46, 18, 19, 20, 47, 48, 23, 49, 24, 50, 26, 51, 52, 53, 54, 55, 25, 56, 25, 57, 27, 58, 59, 60, 30, 31, 30, 32, 33, 61, 34, 62, 34, 65, 66, 67, 68, 69, 70 }, order { single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70 }, conformers { { x { { 89942, 10, -4 }, { 114942, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 99942, 10, -4 }, { 72622, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 89942, 10, -4 }, { 84942, 10, -4 }, { 99942, 10, -4 }, { 89942, 10, -4 }, { 104942, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 104942, 10, -4 }, { 81282, 10, -4 }, { 98602, 10, -4 }, { 114942, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 81282, 10, -4 }, { 98602, 10, -4 }, { 89942, 10, -4 }, { 119942, 10, -4 }, { 129942, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 80193, 10, -4 }, { 80193, 10, -4 }, { 98866, 10, -4 }, { 105768, 10, -4 }, { 91019, 10, -4 }, { 84116, 10, -4 }, { 109692, 10, -4 }, { 109692, 10, -4 }, { 77297, 10, -4 }, { 85267, 10, -4 }, { 106019, 10, -4 }, { 99116, 10, -4 }, { 75913, 10, -4 }, { 103972, 10, -4 }, { 113866, 10, -4 }, { 120768, 10, -4 }, { 78822, 10, -4 }, { 72622, 10, -4 }, { 66422, 10, -4 }, { 75913, 10, -4 }, { 103972, 10, -4 }, { 129942, 10, -4 }, { 136142, 10, -4 }, { 129942, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 60671, 10, -4 }, { 49932, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 } }, y { { -41651, 10, -4 }, { 41651, 10, -4 }, { -1409, 10, -4 }, { -21892, 10, -4 }, { 1567, 10, -3 }, { -1651, 10, -4 }, { -1651, 10, -4 }, { -16651, 10, -4 }, { -31651, 10, -4 }, { -1651, 10, -4 }, { 701, 10, -3 }, { -1651, 10, -4 }, { 1567, 10, -3 }, { 701, 10, -3 }, { -6651, 10, -4 }, { -11651, 10, -4 }, { 2433, 10, -3 }, { -16651, 10, -4 }, { -16651, 10, -4 }, { 2433, 10, -3 }, { 8349, 10, -4 }, { -6651, 10, -4 }, { -26651, 10, -4 }, { -26651, 10, -4 }, { -31651, 10, -4 }, { 3299, 10, -3 }, { 3299, 10, -3 }, { -6651, 10, -4 }, { -21651, 10, -4 }, { -16651, 10, -4 }, { -1304, 10, -4 }, { -21997, 10, -4 }, { -6442, 10, -4 }, { -16859, 10, -4 }, { 8591, 10, -4 }, { -31892, 10, -4 }, { 10995, 10, -4 }, { 3024, 10, -4 }, { -7756, 10, -4 }, { -3771, 10, -4 }, { 21776, 10, -4 }, { 1779, 10, -3 }, { 3024, 10, -4 }, { 10995, 10, -4 }, { -114, 10, -2 }, { -114, 10, -2 }, { 30436, 10, -4 }, { 26451, 10, -4 }, { -13551, 10, -4 }, { -13551, 10, -4 }, { 18224, 10, -4 }, { 2221, 10, -3 }, { 8349, 10, -4 }, { 14549, 10, -4 }, { 8349, 10, -4 }, { -29751, 10, -4 }, { -29751, 10, -4 }, { 2679, 10, -3 }, { 3299, 10, -3 }, { 3919, 10, -3 }, { 4896, 10, -4 }, { -28197, 10, -4 }, { -34751, 10, -4 }, { -34751, 10, -4 }, { 8567, 10, -4 }, { 14791, 10, -4 }, { 8615, 10, -4 }, { -31916, 10, -4 }, { -38092, 10, -4 }, { -31868, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 16, 16, 18, 19, 23, 24, 28, 28, 29, 30, 31, 32, 33 }, aid2 { 22, 28, 22, 29, 18, 19, 23, 24, 25, 25, 30, 31, 30, 32, 33, 34, 34 } } } } } }, 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 { 714, 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 9 }, { 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 9 }, { 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 '00000371F07BB1000000000000000000000000000000000000003C78 81000000000000B1F400001F00100000000E0CC19E0E33F6F7481400A803A67264008288292122 A00998213EEC988D2EAAC4F9DB84342A6EC01BCAE827B0D0D30FA0400102000240004080020400 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 "4-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amin o]methyl]-4-(4-fluorophenyl)-1-piperidyl]butan-2-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 "4-[4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)-methylamino] methyl]-4-(4-fluorophenyl)-1-piperidinyl]-2-butanone" }, { 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 "4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino] methyl]-4-(4-fluorophenyl)piperidin-1-yl]butan-2-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 "4-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino] methyl]-4-(4-fluorophenyl)piperidin-1-yl]butan-2-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 "4-[4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-methyl-ami no]methyl]-4-(4-fluorophenyl)piperidin-1-yl]butan-2-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 "4-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amin o]methyl]-4-(4-fluorophenyl)piperidino]butan-2-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/C27H34FN5O3/c1-18(34)9-12-33-13-10-27(11-14-33,19 -5-7-20(28)8-6-19)17-32(2)26-30-22-16-24(36-4)23(35-3)15-21(22)25(29)31-26/h5- 8,15-16H,9-14,17H2,1-4H3,(H2,29,30,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "OUGJNHPNQJTAFS-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 { 36, 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 "495.26456813" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H34FN5O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "495.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)CCN1CCC(CC1)(CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4= CC=C(C=C4)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)CCN1CCC(CC1)(CN(C)C2=NC3=CC(=C(C=C3C(=N2)N)OC)OC)C4= CC=C(C=C4)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 { 938, 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 "495.26456813" } }, count { heavy-atom 36, 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 } } }