PC-Compounds ::= { { id { id cid 46942834 }, 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 }, element { o, o, o, o, 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, 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, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 10, 10, 10, 11, 12, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 22, 22, 22, 23, 24, 25, 25, 27, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 21, 30, 26, 31, 27, 28, 8, 9, 11, 8, 16, 12, 28, 39, 12, 14, 16, 11, 13, 15, 32, 13, 33, 17, 18, 19, 20, 34, 23, 35, 24, 36, 21, 37, 25, 38, 26, 23, 24, 27, 40, 41, 26, 42, 29, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, single, single, single, double, double, single, single, single, double, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 45981, 10, -4 }, { 2866, 10, -3 }, { 95832, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 90084, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 90084, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 93191, 10, -4 }, { 54641, 10, -4 }, { 9592, 10, -3 }, { 86512, 10, -4 }, { 102976, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 45981, 10, -4 }, { 99404, 10, -4 }, { 89619, 10, -4 }, { 106082, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 10251, 10, -3 }, { 63301, 10, -4 }, { 112296, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 10212, 10, -3 }, { 80445, 10, -4 }, { 107116, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 77331, 10, -4 }, { 85478, 10, -4 }, { 112149, 10, -4 }, { 31951, 10, -4 }, { 57932, 10, -4 }, { 113574, 10, -4 }, { 118362, 10, -4 }, { 111017, 10, -4 }, { 4042, 10, -3 }, { 31951, 10, -4 }, { 3422, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 25744, 10, -4 }, { 15744, 10, -4 }, { 44256, 10, -4 }, { -44256, 10, -4 }, { -4256, 10, -4 }, { -17303, 10, -4 }, { -29256, 10, -4 }, { -14256, 10, -4 }, { -1208, 10, -4 }, { -4256, 10, -4 }, { 744, 10, -4 }, { -19256, 10, -4 }, { -14256, 10, -4 }, { 8297, 10, -4 }, { 744, 10, -4 }, { -9256, 10, -4 }, { 1574, 10, -3 }, { 10359, 10, -4 }, { 10744, 10, -4 }, { -4256, 10, -4 }, { 15744, 10, -4 }, { 27307, 10, -4 }, { 25245, 10, -4 }, { 19864, 10, -4 }, { 744, 10, -4 }, { 10744, 10, -4 }, { 36813, 10, -4 }, { -34256, 10, -4 }, { 38875, 10, -4 }, { 30744, 10, -4 }, { 10744, 10, -4 }, { 6944, 10, -4 }, { -17356, 10, -4 }, { -9256, 10, -4 }, { 14461, 10, -4 }, { 5744, 10, -4 }, { 13844, 10, -4 }, { -10456, 10, -4 }, { -32356, 10, -4 }, { 2986, 10, -3 }, { 21143, 10, -4 }, { -2356, 10, -4 }, { -31156, 10, -4 }, { 32808, 10, -4 }, { 40153, 10, -4 }, { 44942, 10, -4 }, { 36114, 10, -4 }, { 33844, 10, -4 }, { 25375, 10, -4 }, { 16114, 10, -4 }, { 7644, 10, -4 }, { 5375, 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 { 5, 5, 5, 6, 6, 8, 9, 10, 10, 12, 14, 14, 15, 15, 17, 18, 19, 20, 21, 22, 22, 25 }, aid2 { 8, 9, 11, 8, 16, 12, 16, 11, 13, 13, 17, 18, 19, 20, 23, 24, 21, 25, 26, 23, 24, 26 } } } } } }, 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 { 624, 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 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371E07B38000000000000000000000000000001600000003C60 8000000000005801F400001E00100000000C0CC19F063FF69FCC1C00A803B677F40082882D3532 A009D8A13EFCD88D6EF2C4BD9B94312A6CD413CAE9A798D8F28EE000010000004000C000020000 008000000000000000'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 "N-[3-(4-acetylphenyl)-6-(3,4-dimethoxyphenyl)imidazo[1,2-a ]pyridin-8-yl]formamide" }, { 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 "N-[3-(4-acetylphenyl)-6-(3,4-dimethoxyphenyl)-8-imidazo[1, 2-a]pyridinyl]formamide" }, { 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 "N-[3-(4-acetylphenyl)-6-(3,4-dimethoxyphenyl)imidaz o[1,2-a]pyridin-8-yl]formamide" }, { 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 "N-[3-(4-acetylphenyl)-6-(3,4-dimethoxyphenyl)imidazo[1,2-a ]pyridin-8-yl]formamide" }, { 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-[6-(3,4-dimethoxyphenyl)-3-(4-ethanoylphenyl)imidazo[1,2 -a]pyridin-8-yl]methanamide" }, { 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-[3-(4-acetylphenyl)-6-(3,4-dimethoxyphenyl)imidazo[1,2-a ]pyridin-8-yl]formamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H21N3O4/c1-15(29)16-4-6-17(7-5-16)21-12-25-24- 20(26-14-28)10-19(13-27(21)24)18-8-9-22(30-2)23(11-18)31-3/h4-14H,1-3H3,(H,26, 28)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "WRMCETVYYSMJDY-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 { 39, 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 "415.15320616" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H21N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "415.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(=O)C1=CC=C(C=C1)C2=CN=C3N2C=C(C=C3NC=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 "2021.05.07" }, value sval "CC(=O)C1=CC=C(C=C1)C2=CN=C3N2C=C(C=C3NC=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 "2021.05.07" }, value fval { 819, 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 "415.15320616" } }, count { heavy-atom 31, 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 } } }