PC-Compounds ::= { { id { id cid 69951018 }, 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, 71, 72, 73, 74, 75, 76 }, element { o, o, o, o, n, n, 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, 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, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 23, 23, 23, 25, 25, 26, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 35, 35, 36, 36, 37, 38, 38, 38, 39, 39, 39 }, aid2 { 20, 21, 22, 33, 38, 34, 39, 12, 18, 19, 16, 17, 22, 15, 23, 24, 22, 25, 61, 24, 26, 24, 27, 27, 66, 67, 13, 14, 15, 16, 40, 41, 17, 42, 43, 44, 45, 46, 47, 48, 49, 20, 50, 51, 21, 52, 53, 54, 55, 56, 57, 58, 59, 60, 29, 30, 28, 31, 28, 32, 35, 62, 36, 63, 33, 64, 34, 65, 34, 37, 68, 37, 69, 70, 71, 72, 73, 74, 75, 76 }, order { single, single, double, single, single, single, single, single, single, 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, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, single, single, double, single, single, single, single, single, double, double, 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, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76 }, conformers { { x { { 89942, 10, -4 }, { 99942, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 89942, 10, -4 }, { 99942, 10, -4 }, { 72622, 10, -4 }, { 114942, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 89942, 10, -4 }, { 99942, 10, -4 }, { 84942, 10, -4 }, { 81282, 10, -4 }, { 104942, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 98602, 10, -4 }, { 81282, 10, -4 }, { 98602, 10, -4 }, { 104942, 10, -4 }, { 72622, 10, -4 }, { 63961, 10, -4 }, { 119942, 10, -4 }, { 46641, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 129942, 10, -4 }, { 114942, 10, -4 }, { 37702, 10, -4 }, { 37702, 10, -4 }, { 28641, 10, -4 }, { 28641, 10, -4 }, { 134942, 10, -4 }, { 119942, 10, -4 }, { 129942, 10, -4 }, { 20038, 10, -4 }, { 20038, 10, -4 }, { 98866, 10, -4 }, { 105768, 10, -4 }, { 80193, 10, -4 }, { 80193, 10, -4 }, { 77297, 10, -4 }, { 85267, 10, -4 }, { 109692, 10, -4 }, { 109692, 10, -4 }, { 91019, 10, -4 }, { 84116, 10, -4 }, { 79162, 10, -4 }, { 75176, 10, -4 }, { 104708, 10, -4 }, { 100723, 10, -4 }, { 75176, 10, -4 }, { 79162, 10, -4 }, { 100723, 10, -4 }, { 104708, 10, -4 }, { 78822, 10, -4 }, { 72622, 10, -4 }, { 66422, 10, -4 }, { 118042, 10, -4 }, { 133042, 10, -4 }, { 108742, 10, -4 }, { 37773, 10, -4 }, { 37773, 10, -4 }, { 60671, 10, -4 }, { 49932, 10, -4 }, { 141142, 10, -4 }, { 116842, 10, -4 }, { 133042, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 } }, y { { -39431, 10, -4 }, { 2521, 10, -3 }, { -9189, 10, -4 }, { -29672, 10, -4 }, { -19431, 10, -4 }, { 789, 10, -3 }, { -9431, 10, -4 }, { 1655, 10, -3 }, { -9431, 10, -4 }, { -24431, 10, -4 }, { -39431, 10, -4 }, { -9431, 10, -4 }, { -9431, 10, -4 }, { -771, 10, -4 }, { -14431, 10, -4 }, { -771, 10, -4 }, { 789, 10, -3 }, { -24431, 10, -4 }, { -24431, 10, -4 }, { -34431, 10, -4 }, { -34431, 10, -4 }, { 1655, 10, -3 }, { 569, 10, -4 }, { -14431, 10, -4 }, { 2521, 10, -3 }, { -14431, 10, -4 }, { -29431, 10, -4 }, { -24431, 10, -4 }, { 2521, 10, -3 }, { 3387, 10, -3 }, { -9084, 10, -4 }, { -29777, 10, -4 }, { -14223, 10, -4 }, { -24639, 10, -4 }, { 3387, 10, -3 }, { 42531, 10, -4 }, { 42531, 10, -4 }, { 811, 10, -4 }, { -39672, 10, -4 }, { -15537, 10, -4 }, { -11551, 10, -4 }, { 3215, 10, -4 }, { -4756, 10, -4 }, { -1918, 10, -3 }, { -1918, 10, -3 }, { -4756, 10, -4 }, { 3215, 10, -4 }, { 13996, 10, -4 }, { 1001, 10, -3 }, { -18605, 10, -4 }, { -25507, 10, -4 }, { -25507, 10, -4 }, { -18605, 10, -4 }, { -33354, 10, -4 }, { -40257, 10, -4 }, { -40257, 10, -4 }, { -33354, 10, -4 }, { 569, 10, -4 }, { 6769, 10, -4 }, { 569, 10, -4 }, { 11181, 10, -4 }, { 19841, 10, -4 }, { 3387, 10, -3 }, { -2885, 10, -4 }, { -35977, 10, -4 }, { -42531, 10, -4 }, { -42531, 10, -4 }, { 3387, 10, -3 }, { 479, 10, -2 }, { 479, 10, -2 }, { 787, 10, -4 }, { 7011, 10, -4 }, { 835, 10, -4 }, { -39696, 10, -4 }, { -45872, 10, -4 }, { -39648, 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, 25, 25, 26, 26, 27, 28, 29, 30, 31, 32, 33, 35, 36 }, aid2 { 24, 26, 24, 27, 29, 30, 28, 31, 28, 32, 35, 36, 33, 34, 34, 37, 37 } } } } } }, 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 { 786, 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 9 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 7 }, { 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 '00000371F07BB8000000000000000000000000000000000000003C78 B1020000000000B1F400001E00100000000C8CE19E0633F6F7C81400A803266274008288292122 A00998203EEC988F6EA2C4F9DB97342A6ED61BDAE827B0D0130E20400102000240004080020400 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 "4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]m ethyl]-4-morpholino-N-phenyl-piperidine-1-carboxamide" }, { 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 "4-[[(4-amino-6,7-dimethoxy-2-quinazolinyl)-methylamino]met hyl]-4-(4-morpholinyl)-N-phenyl-1-piperidinecarboxamide" }, { 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 "4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]met hyl]-4-morpholin-4-yl-N-phenylpiperidine-1-carboxamide" }, { 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 "4-[[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]met hyl]-4-morpholin-4-yl-N-phenylpiperidine-1-carboxamide" }, { 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 "4-[[(4-azanyl-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino] methyl]-4-morpholin-4-yl-N-phenyl-piperidine-1-carboxamide" }, { 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 "4-[[(4-amino-6,7-dimethoxy-quinazolin-2-yl)-methyl-amino]m ethyl]-4-morpholino-N-phenyl-piperidine-1-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C28H37N7O4/c1-33(26-31-22-18-24(38-3)23(37-2)17-2 1(22)25(29)32-26)19-28(35-13-15-39-16-14-35)9-11-34(12-10-28)27(36)30-20-7-5-4 -6-8-20/h4-8,17-18H,9-16,19H2,1-3H3,(H,30,36)(H2,29,31,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HJCJTCBDKFALAT-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 { 25, 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 "535.29070269" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C28H37N7O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "535.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CC1(CCN(CC1)C(=O)NC2=CC=CC=C2)N3CCOCC3)C4=NC5=CC(=C(C=C 5C(=N4)N)OC)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN(CC1(CCN(CC1)C(=O)NC2=CC=CC=C2)N3CCOCC3)C4=NC5=CC(=C(C=C 5C(=N4)N)OC)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 { 118, 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 "535.29070269" } }, count { heavy-atom 39, 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 } } }