PC-Compounds ::= { { id { id cid 21352762 }, 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 }, 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, h, h } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 13, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 25, 25, 26, 26, 28, 28, 28, 29, 29, 29 }, aid2 { 14, 16, 24, 28, 27, 29, 7, 14, 30, 8, 16, 33, 8, 9, 10, 11, 13, 12, 31, 12, 32, 34, 35, 36, 37, 15, 18, 19, 17, 20, 21, 22, 38, 23, 39, 25, 40, 26, 41, 24, 42, 24, 43, 27, 44, 27, 45, 46, 47, 48, 49, 50, 51 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, double, single, single, single, double, single, single, single, double, single, double, 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, 51 }, conformers { { x { { 106603, 10, -4 }, { 63301, 10, -4 }, { 97942, 10, -4 }, { 2866, 10, -3 }, { 89282, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 80622, 10, -4 }, { 97942, 10, -4 }, { 89282, 10, -4 }, { 106603, 10, -4 }, { 97942, 10, -4 }, { 97942, 10, -4 }, { 63301, 10, -4 }, { 54641, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 54641, 10, -4 }, { 45981, 10, -4 }, { 106603, 10, -4 }, { 89282, 10, -4 }, { 97942, 10, -4 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 106603, 10, -4 }, { 2, 10, 0 }, { 83913, 10, -4 }, { 75252, 10, -4 }, { 103312, 10, -4 }, { 71962, 10, -4 }, { 89282, 10, -4 }, { 109703, 10, -4 }, { 111972, 10, -4 }, { 103503, 10, -4 }, { 111972, 10, -4 }, { 83913, 10, -4 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 111972, 10, -4 }, { 83913, 10, -4 }, { 45981, 10, -4 }, { 31951, 10, -4 }, { 109703, 10, -4 }, { 111972, 10, -4 }, { 103503, 10, -4 }, { 169, 10, -2 }, { 14631, 10, -4 }, { 231, 10, -2 } }, y { { -1, 10, 0 }, { -35, 10, -1 }, { 35, 10, -1 }, { -5, 10, -1 }, { -1, 10, 0 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -2, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { 1, 10, 0 }, { 1, 10, 0 }, { -1, 10, 0 }, { -25, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 25, 10, -1 }, { -5, 10, -1 }, { -2, 10, 0 }, { -1, 10, 0 }, { 4, 10, 0 }, { -1, 10, 0 }, { -69, 10, -2 }, { -381, 10, -2 }, { -381, 10, -2 }, { -138, 10, -2 }, { -462, 10, -2 }, { -25369, 10, -4 }, { -169, 10, -2 }, { -14631, 10, -4 }, { 69, 10, -2 }, { 69, 10, -2 }, { -69, 10, -2 }, { -312, 10, -2 }, { 231, 10, -2 }, { 231, 10, -2 }, { 12, 10, -2 }, { -231, 10, -2 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 10, -4 }, { -4631, 10, -4 }, { -131, 10, -2 }, { -15369, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 9, 10, 11, 15, 15, 17, 17, 18, 19, 20, 21, 22, 23, 25, 26 }, aid2 { 8, 9, 10, 11, 12, 12, 18, 19, 20, 21, 22, 23, 25, 26, 24, 24, 27, 27 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 539, 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 "2021.10.14" }, 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 "2021.10.14" }, 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 "2021.10.14" }, value ival 6 }, { 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 "2021.10.14" }, value binary '00000371E07B38000000000000000000000000000000000000003060 C0000000000000015000001E00100000000C0C81980232C682C004008802255250008208002522 00088801067CC80C6632C4B59B94312864D411C8E98798DC02CE20000040000200204000008000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-methoxy-N-[2-[(4-methoxybenzoyl)amino]-3-methyl-phenyl]b enzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-methoxy-N-[2-[[(4-methoxyphenyl)-oxomethyl]amino]-3-meth ylphenyl]benzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-methoxy-N-[2-[(4-methoxybenzoyl)amino]-3-methylph enyl]benzamide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-methoxy-N-[2-[(4-methoxybenzoyl)amino]-3-methylphenyl]be nzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-methoxy-N-[2-[(4-methoxyphenyl)carbonylamino]-3-methyl-p henyl]benzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "4-methoxy-N-[3-methyl-2-(p-anisoylamino)phenyl]benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C23H22N2O4/c1-15-5-4-6-20(24-22(26)16-7-11-18(28- 2)12-8-16)21(15)25-23(27)17-9-13-19(29-3)14-10-17/h4-14H,1-3H3,(H,24,26)(H,25, 27)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LUEUGOSMFMNXNX-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 39, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "390.15795719" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C23H22N2O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "390.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=CC=C1)NC(=O)C2=CC=C(C=C2)OC)NC(=O)C3=CC=C(C=C3)OC" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=C(C(=CC=C1)NC(=O)C2=CC=C(C=C2)OC)NC(=O)C3=CC=C(C=C3)OC" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 767, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "390.15795719" } }, 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 } } }