PC-Compounds ::= { { id { id cid 49795515 }, 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 }, element { o, 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, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 13, 15, 15, 16, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 26, 27, 28, 29, 30, 30, 31, 32, 32, 32 }, aid2 { 9, 12, 14, 25, 30, 27, 30, 31, 14, 19, 39, 12, 18, 23, 31, 48, 10, 13, 14, 11, 33, 34, 12, 15, 35, 36, 37, 16, 17, 20, 21, 18, 38, 40, 22, 24, 23, 41, 26, 42, 25, 43, 28, 29, 44, 27, 28, 45, 29, 46, 47, 49, 50, 32, 51, 52, 53 }, order { single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, single, double, single, single, single, double, single, single, single, double, double, single, double, single, single, single, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 9, above 1, top 10, bottom 13, below 14, parity any, type tetrahedral } }, 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 }, conformers { { x { { 46783, 10, -4 }, { 69844, 10, -4 }, { 75864, 10, -4 }, { 90567, 10, -4 }, { 3732, 10, -3 }, { 59664, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 52619, 10, -4 }, { 46783, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 60709, 10, -4 }, { 60709, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 2, 10, 0 }, { 67754, 10, -4 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 66709, 10, -4 }, { 3732, 10, -3 }, { 76889, 10, -4 }, { 74799, 10, -4 }, { 2, 10, 0 }, { 83934, 10, -4 }, { 2866, 10, -3 }, { 8498, 10, -3 }, { 85589, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 52156, 10, -4 }, { 44272, 10, -4 }, { 64353, 10, -4 }, { 65725, 10, -4 }, { 57065, 10, -4 }, { 14631, 10, -4 }, { 54, 10, -1 }, { 14631, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 61045, 10, -4 }, { 77537, 10, -4 }, { 14631, 10, -4 }, { 2866, 10, -3 }, { 90643, 10, -4 }, { 5135, 10, -3 }, { 83675, 10, -4 }, { 91252, 10, -4 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 } }, y { { -10814, 10, -4 }, { -4577, 10, -4 }, { -50175, 10, -4 }, { -43628, 10, -4 }, { 52233, 10, -4 }, { -1859, 10, -3 }, { -12767, 10, -4 }, { 37233, 10, -4 }, { -2767, 10, -4 }, { 528, 10, -3 }, { 2233, 10, -4 }, { -7767, 10, -4 }, { 3111, 10, -4 }, { -8645, 10, -4 }, { 7233, 10, -4 }, { 17233, 10, -4 }, { 2233, 10, -4 }, { -7767, 10, -4 }, { -24468, 10, -4 }, { 22233, 10, -4 }, { 22233, 10, -4 }, { -34413, 10, -4 }, { 32233, 10, -4 }, { -20401, 10, -4 }, { -40291, 10, -4 }, { 32233, 10, -4 }, { -36224, 10, -4 }, { 37233, 10, -4 }, { -26278, 10, -4 }, { -52233, 10, -4 }, { 47233, 10, -4 }, { 52233, 10, -4 }, { 8373, 10, -4 }, { 10949, 10, -4 }, { -1905, 10, -4 }, { 6755, 10, -4 }, { 8127, 10, -4 }, { 5333, 10, -4 }, { -21112, 10, -4 }, { -10867, 10, -4 }, { 19133, 10, -4 }, { 19133, 10, -4 }, { -36935, 10, -4 }, { -14235, 10, -4 }, { 35333, 10, -4 }, { 43433, 10, -4 }, { -23757, 10, -4 }, { 34133, 10, -4 }, { -5813, 10, -3 }, { -54756, 10, -4 }, { 46864, 10, -4 }, { 55333, 10, -4 }, { 57602, 10, -4 } }, style { annotation { aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 11, 11, 15, 16, 16, 17, 19, 19, 20, 21, 22, 23, 24, 25, 26, 27 }, aid2 { 12, 18, 13, 12, 15, 17, 20, 21, 18, 22, 24, 23, 26, 25, 28, 29, 27, 28, 29 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.04.04" }, 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 { 72, 10, 1 } }, { 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 6 }, { 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 2 }, { 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 4 }, { 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 '00000371E07B38000000000000000000000000000001224000003C60 8000000000005801D000001E00100000000C4CC19A073ECE92C81400A802357754028288203122 2008D8217EEC981F2672C4B19FAF382AE6D419DEE807B8DDF38E80400042000040000080008400 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 "4-(3-acetamidophenyl)-N-(1,3-benzodioxol-5-yl)-2-methyl-3H -furo[2,3-b]pyridine-2-carboxamide" }, { 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 "4-(3-acetamidophenyl)-N-(1,3-benzodioxol-5-yl)-2-methyl-3H -furo[2,3-b]pyridine-2-carboxamide" }, { 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 "4-(3-acetamidophenyl)-N-(1,3-benzodioxol-5-yl)-2-me thyl-3H-furo[2,3-b]pyridine-2-carboxamide" }, { 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 "4-(3-acetamidophenyl)-N-(1,3-benzodioxol-5-yl)-2-methyl-3H -furo[2,3-b]pyridine-2-carboxamide" }, { 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 "4-(3-acetamidophenyl)-N-(1,3-benzodioxol-5-yl)-2-methyl-3H -furo[2,3-b]pyridine-2-carboxamide" }, { 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 "4-(3-acetamidophenyl)-N-(1,3-benzodioxol-5-yl)-2-methyl-3H -furo[2,3-b]pyridine-2-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C24H21N3O5/c1-14(28)26-16-5-3-4-15(10-16)18-8-9-2 5-22-19(18)12-24(2,32-22)23(29)27-17-6-7-20-21(11-17)31-13-30-20/h3-11H,12-13H 2,1-2H3,(H,26,28)(H,27,29)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JWAQDUUYZIXZJC-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 { 29, 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 "431.14812078" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C24H21N3O5" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "431.4" }, { 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)NC1=CC=CC(=C1)C2=C3CC(OC3=NC=C2)(C)C(=O)NC4=CC5=C(C= C4)OCO5" }, { 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)NC1=CC=CC(=C1)C2=C3CC(OC3=NC=C2)(C)C(=O)NC4=CC5=C(C= C4)OCO5" }, { 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 { 988, 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 "431.14812078" } }, count { heavy-atom 32, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }