PC-Compounds ::= { { id { id cid 70635532 }, 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 }, element { o, o, o, o, n, 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, 2, 3, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 15, 16, 16, 17, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 13, 22, 19, 42, 18, 43, 18, 6, 7, 23, 8, 9, 10, 11, 12, 18, 16, 24, 14, 25, 15, 26, 17, 27, 14, 15, 28, 29, 17, 30, 31, 20, 21, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41 }, order { single, single, single, single, single, single, double, single, single, single, single, double, double, single, double, single, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, single, 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 }, conformers { { x { { 65991, 10, -4 }, { 44756, 10, -4 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 3135, 10, -3 }, { 3135, 10, -3 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 4001, 10, -3 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 2269, 10, -3 }, { 57331, 10, -4 }, { 57331, 10, -4 }, { 48671, 10, -4 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 1403, 10, -3 }, { 36096, 10, -4 }, { 27435, 10, -4 }, { 36096, 10, -4 }, { 65991, 10, -4 }, { 25981, 10, -4 }, { 4538, 10, -3 }, { 48671, 10, -4 }, { 34641, 10, -4 }, { 1732, 10, -3 }, { 627, 10, -2 }, { 48671, 10, -4 }, { 4538, 10, -3 }, { 3135, 10, -3 }, { 41465, 10, -4 }, { 30535, 10, -4 }, { 22066, 10, -4 }, { 24335, 10, -4 }, { 29896, 10, -4 }, { 36096, 10, -4 }, { 42296, 10, -4 }, { 72191, 10, -4 }, { 65991, 10, -4 }, { 59791, 10, -4 }, { 50125, 10, -4 }, { 0, 10, 0 } }, y { { 562, 10, -2 }, { 1136, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 362, 10, -2 }, { 262, 10, -2 }, { 412, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 362, 10, -2 }, { 512, 10, -2 }, { 112, 10, -2 }, { 512, 10, -2 }, { 412, 10, -2 }, { 562, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 262, 10, -2 }, { 1086, 10, -2 }, { 1136, 10, -2 }, { 986, 10, -2 }, { 662, 10, -2 }, { 393, 10, -2 }, { 243, 10, -2 }, { 3, 10, 0 }, { 543, 10, -2 }, { 81, 10, -2 }, { 381, 10, -2 }, { 624, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 1055, 10, -2 }, { 118969, 10, -4 }, { 1167, 10, -2 }, { 108231, 10, -4 }, { 986, 10, -2 }, { 924, 10, -2 }, { 986, 10, -2 }, { 662, 10, -2 }, { 724, 10, -2 }, { 662, 10, -2 }, { 1105, 10, -2 }, { 243, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 6, 7, 7, 8, 9, 10, 11, 12, 13, 13, 16 }, aid2 { 8, 9, 10, 11, 12, 16, 14, 15, 17, 14, 15, 17 } } } } } }, 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 { 285, 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 3 }, { 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 '00000371E07A38000000000000000000000000000000000000003060 00000000000000014000001E00100800000C1CA1980232CE82C00600880224D248008208002522 00088801066CC80C367AC4B59B8471A866D011C8F9C7B8C8208E00400000000200000080000000 040000000000000000'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 "2-(4-methoxyanilino)benzoic acid;propan-2-ol" }, { 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 "2-(4-methoxyanilino)benzoic acid;2-propanol" }, { 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 "2-(4-methoxyanilino)benzoic acid;propan-2-ol" }, { 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 "2-(4-methoxyanilino)benzoic acid;propan-2-ol" }, { 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 "2-[(4-methoxyphenyl)amino]benzoic acid;propan-2-ol" }, { 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 "2-(p-anisidino)benzoic acid;propan-2-ol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H13NO3.C3H8O/c1-18-11-8-6-10(7-9-11)15-13-5-3- 2-4-12(13)14(16)17;1-3(2)4/h2-9,15H,1H3,(H,16,17);3-4H,1-2H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "SLYRYTOLFTWPMY-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "303.14705815" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H21NO4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "303.35" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)O.COC1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)O.COC1=CC=C(C=C1)NC2=CC=CC=C2C(=O)O" }, { 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 { 788, 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 "303.14705815" } }, count { heavy-atom 22, 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 2, tautomers -1 } } }