PC-Compounds ::= { { id { id cid 68487275 }, 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 }, element { 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, 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, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 9, 10, 10, 10, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 25, 25, 26, 27, 27, 28 }, aid2 { 14, 23, 29, 7, 8, 13, 8, 17, 23, 24, 29, 50, 51, 12, 17, 11, 14, 18, 19, 30, 11, 15, 16, 31, 20, 21, 15, 32, 33, 34, 35, 22, 24, 36, 37, 38, 39, 40, 41, 42, 25, 43, 27, 44, 26, 45, 26, 46, 28, 29, 47, 28, 48, 49 }, order { single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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 }, conformers { { x { { 3732, 10, -3 }, { 81816, 10, -4 }, { 89282, 10, -4 }, { 98744, 10, -4 }, { 45981, 10, -4 }, { 94707, 10, -4 }, { 98744, 10, -4 }, { 89282, 10, -4 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 101851, 10, -4 }, { 80622, 10, -4 }, { 3732, 10, -3 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 10458, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 95172, 10, -4 }, { 111636, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 98279, 10, -4 }, { 54641, 10, -4 }, { 114743, 10, -4 }, { 108064, 10, -4 }, { 91601, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 80622, 10, -4 }, { 39441, 10, -4 }, { 43426, 10, -4 }, { 66592, 10, -4 }, { 11078, 10, -3 }, { 2246, 10, -3 }, { 2866, 10, -3 }, { 3486, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 89106, 10, -4 }, { 115777, 10, -4 }, { 68671, 10, -4 }, { 54641, 10, -4 }, { 54641, 10, -4 }, { 120809, 10, -4 }, { 10999, 10, -3 }, { 90567, 10, -4 }, { 100774, 10, -4 } }, y { { -28032, 10, -4 }, { 3685, 10, -3 }, { 1968, 10, -4 }, { -11079, 10, -4 }, { -13032, 10, -4 }, { 48417, 10, -4 }, { 5016, 10, -4 }, { -8032, 10, -4 }, { -43032, 10, -4 }, { -8032, 10, -4 }, { -13032, 10, -4 }, { 14521, 10, -4 }, { 6968, 10, -4 }, { -38032, 10, -4 }, { 1968, 10, -4 }, { -13032, 10, -4 }, { -3032, 10, -4 }, { -53032, 10, -4 }, { -38032, 10, -4 }, { 21964, 10, -4 }, { 16583, 10, -4 }, { -23032, 10, -4 }, { -23032, 10, -4 }, { -8032, 10, -4 }, { 31469, 10, -4 }, { -28032, 10, -4 }, { 26088, 10, -4 }, { 33531, 10, -4 }, { 38912, 10, -4 }, { -36832, 10, -4 }, { -19232, 10, -4 }, { 13168, 10, -4 }, { -43858, 10, -4 }, { -36955, 10, -4 }, { 5068, 10, -4 }, { -3032, 10, -4 }, { -53032, 10, -4 }, { -59232, 10, -4 }, { -53032, 10, -4 }, { -32662, 10, -4 }, { -34932, 10, -4 }, { -43401, 10, -4 }, { 20685, 10, -4 }, { 11968, 10, -4 }, { -26132, 10, -4 }, { -1832, 10, -4 }, { -34232, 10, -4 }, { 27367, 10, -4 }, { 39424, 10, -4 }, { 53032, 10, -4 }, { 49696, 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 { 3, 3, 3, 4, 4, 5, 5, 7, 8, 10, 10, 12, 12, 13, 16, 16, 20, 21, 22, 23, 25, 27 }, aid2 { 7, 8, 13, 8, 17, 23, 24, 17, 11, 11, 15, 20, 21, 15, 22, 24, 25, 27, 26, 26, 28, 28 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 557, 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 4 }, { 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 6 }, { 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 '00000371E07BB0000000000000000000000000000001600000003C58 8000000000005801FC00001E00100000000D08E19F063FB49F4C1C00A8033777740082882D3532 A009D8213E7CD88C6EF2C4BD9B9E3928ECC013C8E9A798D9F09E80000200000000000000040000 000000000000000000'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 "3-[7-(6-isobutoxy-3-pyridyl)imidazo[1,2-a]pyridin-3-yl]ben zamide" }, { 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 "3-[7-[6-(2-methylpropoxy)-3-pyridinyl]-3-imidazo[1,2-a]pyr idinyl]benzamide" }, { 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 "3-[7-[6-(2-methylpropoxy)pyridin-3-yl]imidazo[1,2-a]pyridi n-3-yl]benzamide" }, { 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 "3-[7-[6-(2-methylpropoxy)pyridin-3-yl]imidazo[1,2-a]pyridi n-3-yl]benzamide" }, { 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 "3-[7-[6-(2-methylpropoxy)pyridin-3-yl]imidazo[1,2-a]pyridi n-3-yl]benzamide" }, { 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 "3-[7-(6-isobutoxy-3-pyridyl)imidazo[1,2-a]pyridin-3-yl]ben zamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C23H22N4O2/c1-15(2)14-29-22-7-6-19(12-26-22)16-8- 9-27-20(13-25-21(27)11-16)17-4-3-5-18(10-17)23(24)28/h3-13,15H,14H2,1-2H3,(H2, 24,28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GRTACEORZTZUNY-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 { 45, 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 "386.17427596" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H22N4O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "386.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)COC1=NC=C(C=C1)C2=CC3=NC=C(N3C=C2)C4=CC(=CC=C4)C(=O)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)COC1=NC=C(C=C1)C2=CC3=NC=C(N3C=C2)C4=CC(=CC=C4)C(=O)N" }, { 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 { 825, 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 "386.17427596" } }, count { heavy-atom 29, 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 } } }