PC-Compounds ::= { { id { id cid 46948400 }, 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 }, element { 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, 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, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 9, 10, 11, 12, 12, 13, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 24, 24, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 25, 29, 26, 27, 7, 8, 10, 8, 14, 11, 27, 35, 12, 14, 11, 10, 13, 15, 30, 13, 16, 17, 31, 32, 19, 20, 18, 33, 21, 34, 22, 26, 23, 36, 24, 37, 22, 38, 39, 25, 40, 25, 41, 28, 42, 43, 44, 45, 46, 47, 48 }, order { single, single, double, double, single, single, single, double, single, single, single, single, single, double, single, double, single, single, single, double, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 2866, 10, -3 }, { 122546, 10, -4 }, { 63301, 10, -4 }, { 80622, 10, -4 }, { 90084, 10, -4 }, { 71962, 10, -4 }, { 90084, 10, -4 }, { 80622, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 71962, 10, -4 }, { 93191, 10, -4 }, { 63301, 10, -4 }, { 9592, 10, -3 }, { 54641, 10, -4 }, { 102976, 10, -4 }, { 86512, 10, -4 }, { 106082, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 89619, 10, -4 }, { 99404, 10, -4 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 115867, 10, -4 }, { 63301, 10, -4 }, { 118974, 10, -4 }, { 2, 10, 0 }, { 71962, 10, -4 }, { 57932, 10, -4 }, { 10212, 10, -3 }, { 107116, 10, -4 }, { 80445, 10, -4 }, { 77331, 10, -4 }, { 45981, 10, -4 }, { 6001, 10, -3 }, { 85478, 10, -4 }, { 10133, 10, -3 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 57932, 10, -4 }, { 124867, 10, -4 }, { 1209, 10, -2 }, { 113081, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 22156, 10, -4 }, { 20895, 10, -4 }, { -37844, 10, -4 }, { 2156, 10, -4 }, { -10891, 10, -4 }, { -22844, 10, -4 }, { 5204, 10, -4 }, { -7844, 10, -4 }, { 2156, 10, -4 }, { 7156, 10, -4 }, { -12844, 10, -4 }, { 14709, 10, -4 }, { -7844, 10, -4 }, { -2844, 10, -4 }, { 7156, 10, -4 }, { 16771, 10, -4 }, { 22152, 10, -4 }, { 26276, 10, -4 }, { 2156, 10, -4 }, { 17156, 10, -4 }, { 31657, 10, -4 }, { 33719, 10, -4 }, { 7156, 10, -4 }, { 22156, 10, -4 }, { 17156, 10, -4 }, { 28338, 10, -4 }, { -27844, 10, -4 }, { 37844, 10, -4 }, { 17156, 10, -4 }, { 13356, 10, -4 }, { -10944, 10, -4 }, { -2844, 10, -4 }, { 12156, 10, -4 }, { 20873, 10, -4 }, { -25944, 10, -4 }, { -4044, 10, -4 }, { 20256, 10, -4 }, { 36272, 10, -4 }, { 39612, 10, -4 }, { 4056, 10, -4 }, { 28356, 10, -4 }, { -24744, 10, -4 }, { 35918, 10, -4 }, { 43737, 10, -4 }, { 3977, 10, -3 }, { 22526, 10, -4 }, { 14056, 10, -4 }, { 11787, 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 { 4, 4, 4, 5, 5, 7, 8, 9, 9, 11, 12, 12, 15, 15, 16, 17, 18, 19, 20, 21, 23, 24 }, aid2 { 7, 8, 10, 8, 14, 14, 11, 10, 13, 13, 16, 17, 19, 20, 18, 21, 22, 23, 24, 22, 25, 25 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2010.09.21" }, 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 { 578, 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 5 }, { 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 '00000371E07B30000000000000000000000000000001600000003C60 8000000000005801F400001E00100000000C0CC19F063FF69FCC1C00A803B677F40082882D3532 A009D8A13E7CD88C6EF2C4BD9B9431286CD413C8E9A798C9F09EA0000200000000004000040000 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 "N-[3-(3-acetylphenyl)-6-(4-methoxyphenyl)imidazo[1,2-a]pyr idin-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-(3-acetylphenyl)-6-(4-methoxyphenyl)-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-(3-acetylphenyl)-6-(4-methoxyphenyl)imidazo[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-(3-acetylphenyl)-6-(4-methoxyphenyl)imidazo[1,2-a]pyr idin-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-[3-(3-ethanoylphenyl)-6-(4-methoxyphenyl)imidazo[1,2-a]p yridin-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-(3-acetylphenyl)-6-(4-methoxyphenyl)imidazo[1,2-a]pyr idin-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/C23H19N3O3/c1-15(28)17-4-3-5-18(10-17)22-12-24-23 -21(25-14-27)11-19(13-26(22)23)16-6-8-20(29-2)9-7-16/h3-14H,1-2H3,(H,25,27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RRUJAQSPPOZSAE-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 "385.14264148" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H19N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "385.4" }, { 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=CC(=C1)C2=CN=C3N2C=C(C=C3NC=O)C4=CC=C(C=C4)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=CC(=C1)C2=CN=C3N2C=C(C=C3NC=O)C4=CC=C(C=C4)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 { 727, 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 "385.14264148" } }, 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 } } }