PC-Compounds ::= { { id { id cid 69950845 }, 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, f, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 25, 25, 26, 27, 27, 27, 30, 30, 31, 32, 33, 33, 34, 34, 35, 37, 37, 37, 38, 38, 38 }, aid2 { 29, 29, 29, 19, 35, 37, 36, 38, 15, 16, 19, 17, 22, 49, 28, 30, 28, 31, 31, 63, 64, 13, 14, 17, 18, 15, 39, 40, 16, 41, 42, 43, 44, 45, 46, 47, 48, 20, 21, 23, 24, 50, 25, 51, 28, 52, 53, 27, 54, 55, 26, 56, 26, 57, 58, 29, 59, 60, 32, 33, 32, 34, 35, 61, 36, 62, 36, 65, 66, 67, 68, 69, 70 }, order { single, single, 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, 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 { { 138603, 10, -4 }, { 148603, 10, -4 }, { 138603, 10, -4 }, { 108603, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 108603, 10, -4 }, { 81282, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 98602, 10, -4 }, { 93602, 10, -4 }, { 108603, 10, -4 }, { 98602, 10, -4 }, { 113603, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 113603, 10, -4 }, { 107263, 10, -4 }, { 89942, 10, -4 }, { 72622, 10, -4 }, { 123603, 10, -4 }, { 107263, 10, -4 }, { 89942, 10, -4 }, { 98602, 10, -4 }, { 128603, 10, -4 }, { 63961, 10, -4 }, { 138603, 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 }, { 88853, 10, -4 }, { 88853, 10, -4 }, { 114429, 10, -4 }, { 107526, 10, -4 }, { 92776, 10, -4 }, { 99679, 10, -4 }, { 118352, 10, -4 }, { 118352, 10, -4 }, { 93928, 10, -4 }, { 85957, 10, -4 }, { 81282, 10, -4 }, { 112632, 10, -4 }, { 84573, 10, -4 }, { 76607, 10, -4 }, { 68636, 10, -4 }, { 129429, 10, -4 }, { 122526, 10, -4 }, { 112632, 10, -4 }, { 84573, 10, -4 }, { 98602, 10, -4 }, { 122776, 10, -4 }, { 129679, 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 { { -3732, 10, -3 }, { -2732, 10, -3 }, { -1732, 10, -3 }, { -2732, 10, -3 }, { 12562, 10, -4 }, { -7921, 10, -4 }, { -1, 10, 0 }, { 7321, 10, -4 }, { 1232, 10, -3 }, { -2679, 10, -4 }, { -1768, 10, -3 }, { 7321, 10, -4 }, { -134, 10, -3 }, { 7321, 10, -4 }, { -1, 10, 0 }, { -134, 10, -3 }, { 1232, 10, -3 }, { 1732, 10, -3 }, { -1866, 10, -3 }, { 2232, 10, -3 }, { 2232, 10, -3 }, { 1232, 10, -3 }, { -1866, 10, -3 }, { 3232, 10, -3 }, { 3232, 10, -3 }, { 3732, 10, -3 }, { -2732, 10, -3 }, { 7321, 10, -4 }, { -2732, 10, -3 }, { 7321, 10, -4 }, { -7679, 10, -4 }, { -2679, 10, -4 }, { 12667, 10, -4 }, { -8026, 10, -4 }, { 7529, 10, -4 }, { -2888, 10, -4 }, { 22562, 10, -4 }, { -17921, 10, -4 }, { 2646, 10, -4 }, { -5325, 10, -4 }, { 9441, 10, -4 }, { 13426, 10, -4 }, { -1212, 10, -3 }, { -16106, 10, -4 }, { -5325, 10, -4 }, { 2646, 10, -4 }, { 1707, 10, -3 }, { 1707, 10, -3 }, { 1121, 10, -4 }, { 1922, 10, -3 }, { 1922, 10, -3 }, { 1707, 10, -3 }, { 1707, 10, -3 }, { -1654, 10, -3 }, { -12554, 10, -4 }, { 3542, 10, -3 }, { 3542, 10, -3 }, { 4352, 10, -3 }, { -29441, 10, -4 }, { -33426, 10, -4 }, { 18867, 10, -4 }, { -14226, 10, -4 }, { -2078, 10, -3 }, { -2078, 10, -3 }, { 22538, 10, -4 }, { 28762, 10, -4 }, { 22586, 10, -4 }, { -17945, 10, -4 }, { -24121, 10, -4 }, { -17897, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 18, 18, 20, 21, 24, 25, 30, 30, 31, 32, 33, 34, 35 }, aid2 { 28, 30, 28, 31, 20, 21, 24, 25, 26, 26, 32, 33, 32, 34, 35, 36, 36 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 759, 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 "2021.10.14" }, value ival 10 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 2 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371F07BB1800000000000000000000000000000000000003C78 81000000000000B1F400001F00100000000E0CC19F1633F6F7C81400A803277274008288292122 A00998A13EEC988D6EB2C4F9DB94342A6EC61BCAE827B0D0D30FA0400102000240004080020400 048000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino] methyl]-4-phenyl-1-piperidyl]-4,4,4-trifluoro-butan-1-one" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)methylamino]m ethyl]-4-phenyl-1-piperidinyl]-4,4,4-trifluoro-1-butanone" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]m ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)methylamino]m ethyl]-4-phenylpiperidin-1-yl]-4,4,4-trifluorobutan-1-one" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)methylamino ]methyl]-4-phenyl-piperidin-1-yl]-4,4,4-tris(fluoranyl)butan-1-one" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-[4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)methylamino] methyl]-4-phenyl-piperidino]-4,4,4-trifluoro-butan-1-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H32F3N5O3/c1-37-21-14-19-20(15-22(21)38-2)33-2 3(34-25(19)31)16-32-17-26(18-6-4-3-5-7-18)10-12-35(13-11-26)24(36)8-9-27(28,29 )30/h3-7,14-15,32H,8-13,16-17H2,1-2H3,(H2,31,33,34)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "ONHMOOVKCXOPTA-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 37, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "531.24572439" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H32F3N5O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "531.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)CNCC3(CCN(CC3)C(=O)CCC(F)(F)F)C 4=CC=CC=C4)N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)CNCC3(CCN(CC3)C(=O)CCC(F)(F)F)C 4=CC=CC=C4)N)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 103, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "531.24572439" } }, count { heavy-atom 38, 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 } } }