PC-Compounds ::= { { id { id cid 63257883 }, 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 }, element { o, o, o, n, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 4, 4, 5, 5, 5, 6, 6, 7, 7, 7, 8, 9, 9, 11, 12, 13, 13, 14, 15, 15, 16, 16, 17, 17, 18, 19, 19, 19, 20, 20, 20 }, aid2 { 11, 20, 12, 19, 10, 6, 10, 21, 8, 29, 30, 8, 9, 10, 12, 15, 13, 11, 22, 14, 16, 14, 23, 24, 17, 25, 18, 26, 18, 27, 28, 31, 32, 33, 34, 35, 36 }, order { single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, double, single, single, single, single, single, single, double, 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 }, conformers { { x { { 6001, 10, -3 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 25369, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 6001, 10, -3 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 77331, 10, -4 }, { 6001, 10, -3 }, { 3732, 10, -3 }, { 5672, 10, -3 }, { 2866, 10, -3 }, { 4269, 10, -3 }, { 3732, 10, -3 }, { 6538, 10, -3 }, { 3732, 10, -3 }, { 5135, 10, -3 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 80431, 10, -4 }, { 827, 10, -2 }, { 74231, 10, -4 }, { 5381, 10, -3 }, { 6001, 10, -3 }, { 6621, 10, -3 } }, y { { -275, 10, -2 }, { 175, 10, -2 }, { 25, 10, -2 }, { 25, 10, -2 }, { -75, 10, -2 }, { -75, 10, -2 }, { 175, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 75, 10, -2 }, { -225, 10, -2 }, { 225, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { -375, 10, -2 }, { 56, 10, -2 }, { -94, 10, -2 }, { -256, 10, -2 }, { -337, 10, -2 }, { 194, 10, -2 }, { 356, 10, -2 }, { 356, 10, -2 }, { 437, 10, -2 }, { -106, 10, -2 }, { -13, 10, -2 }, { 17131, 10, -4 }, { 256, 10, -2 }, { 27869, 10, -4 }, { -375, 10, -2 }, { -437, 10, -2 }, { -375, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 9, 11, 12, 13, 15, 16, 17 }, aid2 { 8, 9, 12, 15, 13, 11, 14, 16, 14, 17, 18, 18 } } } } } }, 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 { 324, 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 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 '00000371E07330000000000000000000000000000000000000003060 00000000000000014000001E00100000000C0C81980232C682C004008802255250008208002522 00088801067CC80C6636C4B59B94316866F419C8E987B8D8238E00400002000800200080000400 100040000000000000'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-(2-amino-5-methoxy-phenyl)-2-methoxy-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 "N-(2-amino-5-methoxyphenyl)-2-methoxybenzamide" }, { 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-(2-amino-5-methoxyphenyl)-2-methoxybenzamide" }, { 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-(2-amino-5-methoxyphenyl)-2-methoxybenzamide" }, { 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-(2-azanyl-5-methoxy-phenyl)-2-methoxy-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 "N-(2-amino-5-methoxy-phenyl)-2-methoxy-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/C15H16N2O3/c1-19-10-7-8-12(16)13(9-10)17-15(18)11 -5-3-4-6-14(11)20-2/h3-9H,16H2,1-2H3,(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "NIEZKAQLAGWMJP-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 { 2, 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 "272.11609238" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H16N2O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "272.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=C(C=C1)N)NC(=O)C2=CC=CC=C2OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "COC1=CC(=C(C=C1)N)NC(=O)C2=CC=CC=C2OC" }, { 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 "272.11609238" } }, count { heavy-atom 20, 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 } } }