PC-Compounds ::= { { id { id cid 49790045 }, 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 }, element { o, o, 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, 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, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 15, 16, 16, 16, 17, 17, 18, 19, 20, 21, 22, 22, 23, 23, 25, 25, 26, 27, 27, 28, 28, 29, 29, 30, 30, 31, 32, 33, 34, 34, 34 }, aid2 { 32, 33, 8, 9, 12, 10, 11, 13, 20, 21, 22, 21, 26, 24, 32, 53, 10, 35, 36, 11, 37, 38, 39, 40, 41, 42, 14, 15, 43, 44, 45, 18, 46, 19, 47, 17, 18, 19, 20, 23, 48, 49, 50, 24, 25, 26, 24, 51, 27, 28, 52, 29, 54, 30, 55, 31, 33, 31, 56, 57, 58, 34, 59, 60, 61 }, order { double, double, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, double, single, single, single, single, single, single, double, double, single, double, single, single, single, single, double, single, 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 }, conformers { { x { { 80622, 10, -4 }, { 139866, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 97942, 10, -4 }, { 107404, 10, -4 }, { 89282, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 54641, 10, -4 }, { 2, 10, 0 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 71962, 10, -4 }, { 80622, 10, -4 }, { 71962, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 107404, 10, -4 }, { 80622, 10, -4 }, { 89282, 10, -4 }, { 110511, 10, -4 }, { 113241, 10, -4 }, { 120296, 10, -4 }, { 103833, 10, -4 }, { 123403, 10, -4 }, { 106939, 10, -4 }, { 116724, 10, -4 }, { 80622, 10, -4 }, { 133188, 10, -4 }, { 136294, 10, -4 }, { 52087, 10, -4 }, { 48101, 10, -4 }, { 33335, 10, -4 }, { 41306, 10, -4 }, { 41306, 10, -4 }, { 33335, 10, -4 }, { 22554, 10, -4 }, { 2654, 10, -3 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 63301, 10, -4 }, { 49272, 10, -4 }, { 77331, 10, -4 }, { 63301, 10, -4 }, { 89282, 10, -4 }, { 75252, 10, -4 }, { 119441, 10, -4 }, { 94651, 10, -4 }, { 124437, 10, -4 }, { 97766, 10, -4 }, { 102799, 10, -4 }, { 11865, 10, -3 }, { 75252, 10, -4 }, { 142188, 10, -4 }, { 138221, 10, -4 }, { 130401, 10, -4 } }, y { { -37844, 10, -4 }, { 20895, 10, -4 }, { 22156, 10, -4 }, { 32156, 10, -4 }, { 2156, 10, -4 }, { -10891, 10, -4 }, { -22844, 10, -4 }, { 32156, 10, -4 }, { 17156, 10, -4 }, { 37156, 10, -4 }, { 22156, 10, -4 }, { 17156, 10, -4 }, { 37156, 10, -4 }, { 22156, 10, -4 }, { 7156, 10, -4 }, { 7156, 10, -4 }, { 2156, 10, -4 }, { 17156, 10, -4 }, { 2156, 10, -4 }, { 7156, 10, -4 }, { -7844, 10, -4 }, { 5204, 10, -4 }, { -7844, 10, -4 }, { -12844, 10, -4 }, { 14709, 10, -4 }, { -2844, 10, -4 }, { 16771, 10, -4 }, { 22152, 10, -4 }, { 26276, 10, -4 }, { 31657, 10, -4 }, { 33719, 10, -4 }, { -27844, 10, -4 }, { 28338, 10, -4 }, { 37844, 10, -4 }, { 3108, 10, -3 }, { 37982, 10, -4 }, { 12407, 10, -4 }, { 12407, 10, -4 }, { 41906, 10, -4 }, { 41906, 10, -4 }, { 23233, 10, -4 }, { 1633, 10, -3 }, { 42526, 10, -4 }, { 40256, 10, -4 }, { 31787, 10, -4 }, { 28356, 10, -4 }, { 4056, 10, -4 }, { 20256, 10, -4 }, { -4044, 10, -4 }, { 13356, 10, -4 }, { -10944, 10, -4 }, { -2844, 10, -4 }, { -25944, 10, -4 }, { 12156, 10, -4 }, { 20873, 10, -4 }, { 36272, 10, -4 }, { 39612, 10, -4 }, { -24744, 10, -4 }, { 35918, 10, -4 }, { 43737, 10, -4 }, { 3977, 10, -3 } }, 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, 12, 12, 14, 15, 16, 16, 17, 17, 21, 22, 23, 25, 25, 27, 28, 29, 30 }, aid2 { 20, 21, 22, 21, 26, 14, 15, 18, 19, 18, 19, 20, 23, 24, 26, 24, 27, 28, 29, 30, 31, 31 } } } } } }, 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 { 703, 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 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 '00000371E07BB0000000000000000000000000000001600000003C78 8100000000005801F400001E00100000000C0CC19F063FF09FCC1800A803B677F40082802D3512 A009D8A13874D88868F2C09D91942108689402C8C9A71889C09E88000200000000001000040000 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-(4-methylpiperazin-1-yl)phenyl] 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-(3-acetylphenyl)-6-[4-(4-methyl-1-piperazinyl)phenyl] -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-(4-methylpiperazin-1-yl) phenyl]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-(4-methylpiperazin-1-yl)phenyl] 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-[3-(3-ethanoylphenyl)-6-[4-(4-methylpiperazin-1-yl)pheny l]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-(3-acetylphenyl)-6-[4-(4-methylpiperazino)phenyl]imid azo[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/C27H27N5O2/c1-19(34)21-4-3-5-22(14-21)26-16-28-27 -25(29-18-33)15-23(17-32(26)27)20-6-8-24(9-7-20)31-12-10-30(2)11-13-31/h3-9,14 -18H,10-13H2,1-2H3,(H,29,33)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "AYRCUWMQATXMRB-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 "453.21647512" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C27H27N5O2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "453.5" }, { 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)N5C CN(CC5)C" }, { 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)N5C CN(CC5)C" }, { 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 { 7, 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 "453.21647512" } }, count { heavy-atom 34, 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 } } }