PC-Compounds ::= { { id { id cid 70228537 }, 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 }, element { o, o, o, 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, 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, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 17, 17, 19, 19, 20, 20, 21, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 29, 29, 30, 30, 31, 31, 32, 32, 33, 35, 35, 36, 36, 38, 38, 38, 39, 39, 39 }, aid2 { 16, 33, 38, 34, 39, 13, 14, 18, 16, 21, 50, 18, 24, 18, 26, 26, 62, 63, 37, 66, 67, 11, 12, 15, 16, 13, 40, 41, 14, 42, 43, 44, 45, 46, 47, 17, 48, 49, 19, 20, 22, 51, 23, 52, 25, 53, 54, 28, 55, 28, 56, 27, 29, 30, 31, 27, 32, 57, 33, 58, 35, 59, 36, 60, 34, 61, 34, 37, 64, 37, 65, 68, 69, 70, 71, 72, 73 }, order { 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, single, single, single, single, double, single, single, single, double, single, single, single, single, double, single, single, single, single, double, double, single, single, double, single, single, single, single, single, double, single, single, single, double, double, 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 }, conformers { { x { { 104942, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72622, 10, -4 }, { 104942, 10, -4 }, { 55301, 10, -4 }, { 63961, 10, -4 }, { 55301, 10, -4 }, { 134942, 10, -4 }, { 89942, 10, -4 }, { 81282, 10, -4 }, { 89942, 10, -4 }, { 72622, 10, -4 }, { 81282, 10, -4 }, { 94942, 10, -4 }, { 99942, 10, -4 }, { 89942, 10, -4 }, { 63961, 10, -4 }, { 79942, 10, -4 }, { 94942, 10, -4 }, { 114942, 10, -4 }, { 74942, 10, -4 }, { 89942, 10, -4 }, { 46641, 10, -4 }, { 119942, 10, -4 }, { 55301, 10, -4 }, { 46641, 10, -4 }, { 79942, 10, -4 }, { 37702, 10, -4 }, { 129942, 10, -4 }, { 114942, 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 }, { 85267, 10, -4 }, { 77297, 10, -4 }, { 92063, 10, -4 }, { 96048, 10, -4 }, { 70501, 10, -4 }, { 66516, 10, -4 }, { 77297, 10, -4 }, { 85267, 10, -4 }, { 99692, 10, -4 }, { 99692, 10, -4 }, { 101842, 10, -4 }, { 76842, 10, -4 }, { 101142, 10, -4 }, { 120768, 10, -4 }, { 113866, 10, -4 }, { 68742, 10, -4 }, { 93042, 10, -4 }, { 76842, 10, -4 }, { 37773, 10, -4 }, { 133042, 10, -4 }, { 108742, 10, -4 }, { 37773, 10, -4 }, { 60671, 10, -4 }, { 49932, 10, -4 }, { 141142, 10, -4 }, { 116842, 10, -4 }, { 141142, 10, -4 }, { 131842, 10, -4 }, { 26238, 10, -4 }, { 20062, 10, -4 }, { 13839, 10, -4 }, { 13839, 10, -4 }, { 20062, 10, -4 }, { 26238, 10, -4 } }, y { { 15675, 10, -4 }, { -2744, 10, -4 }, { -23227, 10, -4 }, { -2985, 10, -4 }, { -1645, 10, -4 }, { -2985, 10, -4 }, { -17985, 10, -4 }, { -32985, 10, -4 }, { -36286, 10, -4 }, { 7015, 10, -4 }, { 12015, 10, -4 }, { -2985, 10, -4 }, { 7015, 10, -4 }, { -7985, 10, -4 }, { 15675, 10, -4 }, { 7015, 10, -4 }, { 24335, 10, -4 }, { -7985, 10, -4 }, { 24335, 10, -4 }, { 32996, 10, -4 }, { -1645, 10, -4 }, { 32996, 10, -4 }, { 41656, 10, -4 }, { -7985, 10, -4 }, { -10306, 10, -4 }, { -22985, 10, -4 }, { -17985, 10, -4 }, { 41656, 10, -4 }, { -2639, 10, -4 }, { -10306, 10, -4 }, { -18966, 10, -4 }, { -23332, 10, -4 }, { -7777, 10, -4 }, { -18193, 10, -4 }, { -18966, 10, -4 }, { -27626, 10, -4 }, { -27626, 10, -4 }, { 7256, 10, -4 }, { -33227, 10, -4 }, { 16764, 10, -4 }, { 16764, 10, -4 }, { -8811, 10, -4 }, { -1909, 10, -4 }, { 12841, 10, -4 }, { 5938, 10, -4 }, { -12735, 10, -4 }, { -12735, 10, -4 }, { 1169, 10, -3 }, { 1966, 10, -3 }, { -7015, 10, -4 }, { 18966, 10, -4 }, { 32996, 10, -4 }, { 475, 10, -4 }, { 446, 10, -3 }, { 32996, 10, -4 }, { 47025, 10, -4 }, { 47025, 10, -4 }, { 3561, 10, -4 }, { -4936, 10, -4 }, { -18966, 10, -4 }, { -29531, 10, -4 }, { -36085, 10, -4 }, { -36085, 10, -4 }, { -18966, 10, -4 }, { -32996, 10, -4 }, { -36286, 10, -4 }, { -41656, 10, -4 }, { 7232, 10, -4 }, { 13456, 10, -4 }, { 728, 10, -3 }, { -3325, 10, -3 }, { -39427, 10, -4 }, { -33203, 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 }, aid1 { 6, 6, 7, 7, 17, 17, 19, 20, 22, 23, 24, 24, 25, 25, 26, 27, 29, 30, 31, 32, 33, 35, 36 }, aid2 { 18, 24, 18, 26, 19, 20, 22, 23, 28, 28, 27, 29, 30, 31, 27, 32, 33, 35, 36, 34, 34, 37, 37 } } } } } }, 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 { 779, 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 8 }, { 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 3 }, { 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 8 }, { 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 '00000371F07BB0000000000000000000000000000000000000003C78 C1020000000000B1F400001E00100000000E0CC19E0633F6F7C81400A803277274008288292122 A00998A13EEC988D2EB2C4F9DB84342A6ED61BCAE827BCD8D38F28400102000240005080020400 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 "1-(4-amino-6,7-dimethoxy-quinazolin-2-yl)-N-[(4-aminopheny l)methyl]-4-benzyl-piperidine-4-carboxamide" }, { 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 "1-(4-amino-6,7-dimethoxy-2-quinazolinyl)-N-[(4-aminophenyl )methyl]-4-(phenylmethyl)-4-piperidinecarboxamide" }, { 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 "1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-[(4-amin ophenyl)methyl]-4-benzylpiperidine-4-carboxamide" }, { 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 "1-(4-amino-6,7-dimethoxyquinazolin-2-yl)-N-[(4-aminophenyl )methyl]-4-benzylpiperidine-4-carboxamide" }, { 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 "N-[(4-aminophenyl)methyl]-1-(4-azanyl-6,7-dimethoxy-quinaz olin-2-yl)-4-(phenylmethyl)piperidine-4-carboxamide" }, { 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 "N-(4-aminobenzyl)-1-(4-amino-6,7-dimethoxy-quinazolin-2-yl )-4-benzyl-isonipecotamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C30H34N6O3/c1-38-25-16-23-24(17-26(25)39-2)34-29( 35-27(23)32)36-14-12-30(13-15-36,18-20-6-4-3-5-7-20)28(37)33-19-21-8-10-22(31) 11-9-21/h3-11,16-17H,12-15,18-19,31H2,1-2H3,(H,33,37)(H2,32,34,35)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZRLWGDBFAVTVTM-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 { 4, 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 "526.26923897" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C30H34N6O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "526.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)(CC4=CC=CC=C4)C(=O)NC C5=CC=C(C=C5)N)N)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=C(C=C2C(=C1)C(=NC(=N2)N3CCC(CC3)(CC4=CC=CC=C4)C(=O)NC C5=CC=C(C=C5)N)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 "2021.05.07" }, value fval { 129, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "526.26923897" } }, 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 } } }