PC-Compounds ::= { { id { id cid 69361731 }, 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 }, 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 } }, bonds { aid1 { 1, 2, 3, 3, 4, 4, 4, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 17, 18, 18, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25, 26, 27, 27, 27 }, aid2 { 10, 15, 24, 27, 7, 15, 29, 9, 36, 37, 19, 42, 43, 8, 9, 10, 12, 13, 11, 17, 18, 14, 28, 14, 30, 31, 16, 20, 21, 19, 32, 22, 33, 23, 25, 34, 26, 35, 23, 38, 39, 25, 26, 40, 41, 44, 45, 46 }, order { double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, double, single, single, single, single, double, 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 }, conformers { { x { { 6001, 10, -3 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 95991, 10, -4 }, { 25369, 10, -4 }, { 77331, 10, -4 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 68671, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 85991, 10, -4 }, { 85991, 10, -4 }, { 4269, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 94651, 10, -4 }, { 63301, 10, -4 }, { 71962, 10, -4 }, { 9136, 10, -3 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 5672, 10, -3 }, { 71962, 10, -4 }, { 100021, 10, -4 }, { 99091, 10, -4 }, { 99091, 10, -4 }, { 4269, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 100021, 10, -4 }, { 2, 10, 0 }, { 25369, 10, -4 }, { 97751, 10, -4 }, { 100021, 10, -4 }, { 91551, 10, -4 } }, y { { -1, 10, 0 }, { -1, 10, 0 }, { 35, 10, -1 }, { -1, 10, 0 }, { -25, 10, -1 }, { -2, 10, 0 }, { -2, 10, 0 }, { -25, 10, -1 }, { -25, 10, -1 }, { -2, 10, 0 }, { -25, 10, -1 }, { -35, 10, -1 }, { -35, 10, -1 }, { -4, 10, 0 }, { -5, 10, -1 }, { 5, 10, -1 }, { -2, 10, 0 }, { -35, 10, -1 }, { -25, 10, -1 }, { 1, 10, 0 }, { 1, 10, 0 }, { -4, 10, 0 }, { -35, 10, -1 }, { 25, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 4, 10, 0 }, { -381, 10, -2 }, { -69, 10, -2 }, { -381, 10, -2 }, { -462, 10, -2 }, { -138, 10, -2 }, { -381, 10, -2 }, { 69, 10, -2 }, { 69, 10, -2 }, { -30369, 10, -4 }, { -19631, 10, -4 }, { -462, 10, -2 }, { -381, 10, -2 }, { 231, 10, -2 }, { 231, 10, -2 }, { -231, 10, -2 }, { -138, 10, -2 }, { 34631, 10, -4 }, { 431, 10, -2 }, { 45369, 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, 11, 11, 12, 13, 16, 16, 17, 18, 19, 20, 21, 22, 24, 24 }, aid2 { 8, 9, 12, 13, 17, 18, 14, 14, 20, 21, 19, 22, 23, 25, 26, 23, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 519, 10, 0 } }, { urn { label "Count", name "Hydrogen Bond Acceptor", datatype uint, implementation "E_NHACCEPTORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 3 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value ival 5 }, { urn { label "Fingerprint", name "SubStructure Keys", datatype fingerprint, parameters "extended 2", implementation "E_SCREEN", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value binary '00000371E07B30000000000000000000000000000000000000003060 C0000000000000015000001E00100000000C0C81980232C682C004008802A55250008208002522 00088801067CC80C663AC4B59B9431A864D411C8E9C79CDCC2CE20000040000200204000008000 040040000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-amino-6-(3-aminobenzoyl)phenyl]-4-methoxy-benzamide" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-amino-6-[(3-aminophenyl)-oxomethyl]phenyl]-4-methoxyb enzamide" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-amino-6-(3-aminobenzoyl)phenyl]-4-methoxybenza mide" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-amino-6-(3-aminobenzoyl)phenyl]-4-methoxybenzamide" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-(3-aminophenyl)carbonyl-6-azanyl-phenyl]-4-methoxy-be nzamide" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.6.6", software "LexiChem", source "openeye.com", release "2019.06.18" }, value sval "N-[2-amino-6-(3-aminobenzoyl)phenyl]-4-methoxy-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "InChI=1S/C21H19N3O3/c1-27-16-10-8-13(9-11-16)21(26)24-19-1 7(6-3-7-18(19)23)20(25)14-4-2-5-15(22)12-14/h2-12H,22-23H2,1H3,(H,24,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.5", software "InChI", source "iupac.org", release "2019.06.18" }, value sval "IQNGARBOSOHTBL-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2019.06.18" }, value fval { 33, 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 "361.14264148" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2019.06.18" }, value sval "C21H19N3O3" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2N)C(=O)C3=CC(=CC=C3)N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.1.5", software "OEChem", source "openeye.com", release "2019.06.18" }, value sval "COC1=CC=C(C=C1)C(=O)NC2=C(C=CC=C2N)C(=O)C3=CC(=CC=C3)N" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.6.11", software "Cactvs", source "xemistry.com", release "2019.06.18" }, value fval { 107, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "361.14264148" } }, 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 } } }