PC-Compounds ::= { { id { id cid 69089966 }, 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 }, element { o, o, 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, h, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 9, 9, 9, 9, 10, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 17, 17, 19, 20, 21, 22, 23, 23, 24, 25, 25, 26, 26, 27, 27, 28, 29, 29, 30, 30, 31, 32, 32, 34, 34, 34, 35, 35, 35 }, aid2 { 19, 24, 31, 34, 33, 35, 10, 19, 44, 20, 21, 23, 18, 24, 49, 21, 22, 10, 11, 12, 13, 36, 37, 14, 15, 38, 39, 40, 41, 42, 43, 16, 45, 17, 46, 18, 47, 18, 48, 20, 22, 25, 50, 27, 51, 26, 28, 52, 29, 30, 28, 53, 54, 31, 55, 32, 56, 33, 33, 57, 58, 59, 60, 61, 62, 63 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 43211, 10, -4 }, { 108134, 10, -4 }, { 14774, 10, -3 }, { 153953, 10, -4 }, { 59674, 10, -4 }, { 3732, 10, -3 }, { 111706, 10, -4 }, { 46783, 10, -4 }, { 72566, 10, -4 }, { 62781, 10, -4 }, { 82351, 10, -4 }, { 70504, 10, -4 }, { 74628, 10, -4 }, { 85458, 10, -4 }, { 8903, 10, -3 }, { 95243, 10, -4 }, { 98815, 10, -4 }, { 101921, 10, -4 }, { 49889, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 52619, 10, -4 }, { 2866, 10, -3 }, { 114813, 10, -4 }, { 2866, 10, -3 }, { 124598, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 131276, 10, -4 }, { 127705, 10, -4 }, { 141061, 10, -4 }, { 13749, 10, -3 }, { 144168, 10, -4 }, { 157525, 10, -4 }, { 15706, 10, -3 }, { 62575, 10, -4 }, { 56643, 10, -4 }, { 76571, 10, -4 }, { 69225, 10, -4 }, { 64437, 10, -4 }, { 68562, 10, -4 }, { 75907, 10, -4 }, { 80695, 10, -4 }, { 63815, 10, -4 }, { 81317, 10, -4 }, { 87104, 10, -4 }, { 97169, 10, -4 }, { 102955, 10, -4 }, { 115847, 10, -4 }, { 58819, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 12935, 10, -3 }, { 123564, 10, -4 }, { 139416, 10, -4 }, { 158804, 10, -4 }, { 163592, 10, -4 }, { 156246, 10, -4 }, { 162953, 10, -4 }, { 158986, 10, -4 }, { 151167, 10, -4 } }, y { { -3349, 10, -4 }, { 28034, 10, -4 }, { 9829, 10, -4 }, { 2884, 10, -3 }, { -873, 10, -3 }, { -23345, 10, -4 }, { 11086, 10, -4 }, { -36392, 10, -4 }, { 2837, 10, -4 }, { 775, 10, -4 }, { 4899, 10, -4 }, { 12622, 10, -4 }, { -6948, 10, -4 }, { 14404, 10, -4 }, { -2544, 10, -4 }, { 16467, 10, -4 }, { -482, 10, -4 }, { 9024, 10, -4 }, { -10792, 10, -4 }, { -20298, 10, -4 }, { -33345, 10, -4 }, { -28345, 10, -4 }, { -18345, 10, -4 }, { 20591, 10, -4 }, { -38345, 10, -4 }, { 22653, 10, -4 }, { -23345, 10, -4 }, { -33345, 10, -4 }, { 1521, 10, -3 }, { 32158, 10, -4 }, { 17272, 10, -4 }, { 34221, 10, -4 }, { 26778, 10, -4 }, { 11892, 10, -4 }, { 38345, 10, -4 }, { 6972, 10, -4 }, { 1648, 10, -4 }, { 13901, 10, -4 }, { 18689, 10, -4 }, { 11344, 10, -4 }, { -8227, 10, -4 }, { -13015, 10, -4 }, { -5669, 10, -4 }, { -13345, 10, -4 }, { 19019, 10, -4 }, { -8437, 10, -4 }, { 2236, 10, -3 }, { -5096, 10, -4 }, { 6471, 10, -4 }, { -28345, 10, -4 }, { -12145, 10, -4 }, { -44545, 10, -4 }, { -20245, 10, -4 }, { -36445, 10, -4 }, { 9317, 10, -4 }, { 36773, 10, -4 }, { 40114, 10, -4 }, { 5825, 10, -4 }, { 1317, 10, -3 }, { 17958, 10, -4 }, { 36419, 10, -4 }, { 44238, 10, -4 }, { 40271, 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 }, aid1 { 6, 6, 6, 8, 8, 11, 11, 14, 15, 16, 17, 20, 21, 23, 25, 26, 26, 27, 29, 30, 31, 32 }, aid2 { 20, 21, 23, 21, 22, 14, 15, 16, 17, 18, 18, 22, 25, 27, 28, 29, 30, 28, 31, 32, 33, 33 } } } } } }, 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 { 724, 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 5 }, { 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 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 "2021.10.14" }, value binary '00000371E07BB8000000000000000000000000000001600000003C60 8000000000005801F400001E00100000000E0CC19F063FF69FCC1C00A8033777740082882D3732 A009D8A1BEFCD88D6EFAC4FDBB9431AA6CD613CAE9E7BADCD2CFA8000100000040005000020000 008000000000000000'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 "N-[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]-2-methyl-prop yl]imidazo[1,2-a]pyridine-3-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 "N-[2-[4-[[(3,4-dimethoxyphenyl)-oxomethyl]amino]phenyl]-2- methylpropyl]-3-imidazo[1,2-a]pyridinecarboxamide" }, { 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 "N-[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]-2-meth ylpropyl]imidazo[1,2-a]pyridine-3-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 "N-[2-[4-[(3,4-dimethoxybenzoyl)amino]phenyl]-2-methylpropy l]imidazo[1,2-a]pyridine-3-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 "N-[2-[4-[(3,4-dimethoxyphenyl)carbonylamino]phenyl]-2-meth yl-propyl]imidazo[1,2-a]pyridine-3-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 "N-[2-methyl-2-[4-(veratroylamino)phenyl]propyl]imidazo[1,2 -a]pyridine-3-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/C27H28N4O4/c1-27(2,17-29-26(33)21-16-28-24-7-5-6- 14-31(21)24)19-9-11-20(12-10-19)30-25(32)18-8-13-22(34-3)23(15-18)35-4/h5-16H, 17H2,1-4H3,(H,29,33)(H,30,32)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "HUHVPOJCJPVMLA-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 { 5, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "472.21105539" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H28N4O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "472.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC(C)(CNC(=O)C1=CN=C2N1C=CC=C2)C3=CC=C(C=C3)NC(=O)C4=CC(=C (C=C4)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 "CC(C)(CNC(=O)C1=CN=C2N1C=CC=C2)C3=CC=C(C=C3)NC(=O)C4=CC(=C (C=C4)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 { 94, 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 "472.21105539" } }, count { heavy-atom 35, 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 } } }