PC-Compounds ::= { { id { id cid 60282366 }, 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 }, 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, 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, 1, 2, 2, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 11, 11, 12, 12, 12, 13, 13, 13, 14, 15, 16, 16, 18, 18, 19, 20, 20, 20, 21, 22, 23, 23, 23, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27 }, aid2 { 15, 25, 19, 26, 17, 8, 10, 11, 7, 8, 9, 17, 32, 9, 10, 16, 28, 29, 30, 18, 23, 14, 15, 20, 14, 17, 21, 31, 19, 22, 33, 22, 34, 21, 24, 35, 36, 37, 38, 39, 40, 41, 27, 42, 43, 44, 45, 46, 47, 48, 49, 50 }, order { single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, 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 }, conformers { { x { { 97619, 10, -4 }, { 107619, 10, -4 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 52619, 10, -4 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 2866, 10, -3 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 2866, 10, -3 }, { 77619, 10, -4 }, { 2, 10, 0 }, { 97619, 10, -4 }, { 77619, 10, -4 }, { 92619, 10, -4 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 82619, 10, -4 }, { 107619, 10, -4 }, { 112619, 10, -4 }, { 77619, 10, -4 }, { 68445, 10, -4 }, { 61542, 10, -4 }, { 48709, 10, -4 }, { 71419, 10, -4 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 14631, 10, -4 }, { 72869, 10, -4 }, { 72869, 10, -4 }, { 95719, 10, -4 }, { 14631, 10, -4 }, { 3486, 10, -3 }, { 2866, 10, -3 }, { 2246, 10, -3 }, { 88819, 10, -4 }, { 107619, 10, -4 }, { 113819, 10, -4 }, { 107619, 10, -4 }, { 117988, 10, -4 }, { 115719, 10, -4 }, { 107249, 10, -4 }, { 71419, 10, -4 }, { 80719, 10, -4 } }, y { { -2299, 10, -3 }, { -567, 10, -3 }, { 20311, 10, -4 }, { 25311, 10, -4 }, { 12264, 10, -4 }, { 11651, 10, -4 }, { 20311, 10, -4 }, { 15311, 10, -4 }, { 20311, 10, -4 }, { 28358, 10, -4 }, { 30311, 10, -4 }, { -1433, 10, -3 }, { 299, 10, -3 }, { -567, 10, -3 }, { -1433, 10, -3 }, { 10311, 10, -4 }, { 11651, 10, -4 }, { 25311, 10, -4 }, { -567, 10, -3 }, { -2299, 10, -3 }, { 299, 10, -3 }, { 15311, 10, -4 }, { 40311, 10, -4 }, { -31651, 10, -4 }, { -2299, 10, -3 }, { 299, 10, -3 }, { -40311, 10, -4 }, { 22431, 10, -4 }, { 26417, 10, -4 }, { 34251, 10, -4 }, { -567, 10, -3 }, { 6281, 10, -4 }, { 4111, 10, -4 }, { 28411, 10, -4 }, { -19005, 10, -4 }, { -26976, 10, -4 }, { 836, 10, -3 }, { 12211, 10, -4 }, { 40311, 10, -4 }, { 46511, 10, -4 }, { 40311, 10, -4 }, { -31651, 10, -4 }, { -2919, 10, -3 }, { -2299, 10, -3 }, { -1679, 10, -3 }, { -11, 10, -3 }, { 836, 10, -3 }, { 609, 10, -3 }, { -40311, 10, -4 }, { -4568, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 4, 5, 5, 7, 8, 11, 12, 12, 13, 13, 15, 16, 18, 19 }, aid2 { 8, 10, 11, 7, 8, 10, 16, 18, 14, 15, 14, 21, 19, 22, 22, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 515, 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 7 }, { 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 '00000371E07B30000000000000000000000000000001600000003C40 0000000000005801F000001E00100000000C0CC19F063FB69FCC1C00A8033777740082882D3532 A009D8A13EFCD88D6EF2C4FD9B94312A6CC613CAE9A7BADCF2CE20000300000840004000060000 108000000000000000'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-allyl-4,5-dimethoxy-N-[(5-methylimidazo[1,2-a]pyridin-2- yl)methyl]benzamide" }, { 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 "3,4-dimethoxy-N-[(5-methyl-2-imidazo[1,2-a]pyridinyl)methy l]-5-prop-2-enylbenzamide" }, { 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 "3,4-dimethoxy-N-[(5-methylimidazo[1,2-a]pyridin-2-y l)methyl]-5-prop-2-enylbenzamide" }, { 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 "3,4-dimethoxy-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methy l]-5-prop-2-enylbenzamide" }, { 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 "3,4-dimethoxy-N-[(5-methylimidazo[1,2-a]pyridin-2-yl)methy l]-5-prop-2-enyl-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-allyl-4,5-dimethoxy-N-[(5-methylimidazo[1,2-a]pyridin-2- yl)methyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H23N3O3/c1-5-7-15-10-16(11-18(26-3)20(15)27-4) 21(25)22-12-17-13-24-14(2)8-6-9-19(24)23-17/h5-6,8-11,13H,1,7,12H2,2-4H3,(H,22 ,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "TVAXOAUAHZVEMM-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 { 4, 10, 0 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.17394160" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H23N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "365.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC2=NC(=CN12)CNC(=O)C3=CC(=C(C(=C3)OC)OC)CC=C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC=CC2=NC(=CN12)CNC(=O)C3=CC(=C(C(=C3)OC)OC)CC=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 { 649, 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 "365.17394160" } }, count { heavy-atom 27, 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 } } }