PC-Compounds ::= { { id { id cid 49792762 }, 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 }, element { o, o, o, o, 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, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 18, 18, 19, 19, 19, 20, 20, 23, 23, 24, 24, 25, 26, 26, 26, 27, 27, 29, 29, 29 }, aid2 { 10, 13, 21, 26, 22, 28, 29, 22, 23, 40, 25, 28, 8, 9, 13, 10, 14, 12, 15, 11, 16, 22, 18, 19, 30, 17, 31, 20, 32, 17, 33, 34, 21, 35, 36, 37, 38, 21, 39, 24, 25, 27, 41, 42, 43, 44, 45, 28, 46, 47, 48, 49 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, double, single, double, single, single, double, single, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, double, double, 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 }, conformers { { x { { 55443, 10, -4 }, { 6787, 10, -3 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 55443, 10, -4 }, { 45981, 10, -4 }, { 5855, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 68335, 10, -4 }, { 61279, 10, -4 }, { 3732, 10, -3 }, { 51871, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 71441, 10, -4 }, { 75013, 10, -4 }, { 54978, 10, -4 }, { 64763, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 2, 10, 0 }, { 77654, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 2, 10, 0 }, { 67479, 10, -4 }, { 3732, 10, -3 }, { 45804, 10, -4 }, { 23291, 10, -4 }, { 23291, 10, -4 }, { 77508, 10, -4 }, { 70398, 10, -4 }, { 79154, 10, -4 }, { 79628, 10, -4 }, { 50837, 10, -4 }, { 23291, 10, -4 }, { 4269, 10, -3 }, { 14631, 10, -4 }, { 78933, 10, -4 }, { 83721, 10, -4 }, { 76376, 10, -4 }, { 4269, 10, -3 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { 2888, 10, -4 }, { 57003, 10, -4 }, { -14065, 10, -4 }, { -54065, 10, -4 }, { -14065, 10, -4 }, { -39065, 10, -4 }, { 18982, 10, -4 }, { 15935, 10, -4 }, { 28487, 10, -4 }, { 5935, 10, -4 }, { 935, 10, -4 }, { 3055, 10, -3 }, { 10935, 10, -4 }, { 20935, 10, -4 }, { 3593, 10, -3 }, { 5935, 10, -4 }, { 15935, 10, -4 }, { 40055, 10, -4 }, { 23106, 10, -4 }, { 45436, 10, -4 }, { 47498, 10, -4 }, { -9065, 10, -4 }, { -24065, 10, -4 }, { -29065, 10, -4 }, { -29065, 10, -4 }, { 59065, 10, -4 }, { -39065, 10, -4 }, { -44065, 10, -4 }, { -59065, 10, -4 }, { 10935, 10, -4 }, { 27135, 10, -4 }, { 34652, 10, -4 }, { 2835, 10, -4 }, { 19035, 10, -4 }, { 41333, 10, -4 }, { 18966, 10, -4 }, { 18492, 10, -4 }, { 27247, 10, -4 }, { 5005, 10, -3 }, { -10965, 10, -4 }, { -25965, 10, -4 }, { -25965, 10, -4 }, { 52998, 10, -4 }, { 60344, 10, -4 }, { 65132, 10, -4 }, { -42165, 10, -4 }, { -53696, 10, -4 }, { -62165, 10, -4 }, { -64434, 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 { 1, 1, 6, 6, 7, 7, 8, 8, 9, 9, 10, 11, 12, 14, 15, 16, 18, 20, 23, 23, 24, 27 }, aid2 { 10, 13, 25, 28, 8, 13, 10, 14, 12, 15, 11, 16, 18, 17, 20, 17, 21, 21, 24, 25, 27, 28 } } } } } }, 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 { 559, 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 '00000371E07B38000000000000000000000000000001200000003C60 8000000000004801FC00001E00100000000C0CE19A063EC6D2C81440A802BD77D4008288203532 2008D8213E7CD80C66FECCB59B963968E6F411C8E987B8D8F08EA0000300001800004000060000 300000000000000000'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-(4-methoxy-2-methyl-phenyl)-N-(6-methoxy-3-pyridyl)benzo furan-7-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 "3-(4-methoxy-2-methylphenyl)-N-(6-methoxy-3-pyridinyl)-7-b enzofurancarboxamide" }, { 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-methoxy-2-methylphenyl)-N-(6-methoxypyridin-3- yl)-1-benzofuran-7-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 "3-(4-methoxy-2-methylphenyl)-N-(6-methoxypyridin-3-yl)-1-b enzofuran-7-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 "3-(4-methoxy-2-methyl-phenyl)-N-(6-methoxypyridin-3-yl)-1- benzofuran-7-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 "3-(4-methoxy-2-methyl-phenyl)-N-(6-methoxy-3-pyridyl)benzo furan-7-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/C23H20N2O4/c1-14-11-16(27-2)8-9-17(14)20-13-29-22 -18(20)5-4-6-19(22)23(26)25-15-7-10-21(28-3)24-12-15/h4-13H,1-3H3,(H,25,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "PZVJWRHOVXAELJ-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 { 44, 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 "388.14230712" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H20N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "388.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(C=CC(=C1)OC)C2=COC3=C2C=CC=C3C(=O)NC4=CN=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 "CC1=C(C=CC(=C1)OC)C2=COC3=C2C=CC=C3C(=O)NC4=CN=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 { 736, 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 "388.14230712" } }, 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 } } }