PC-Compounds ::= { { id { id cid 45479728 }, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, element { o, o, o, o, n, c, c, c, c, c, 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, h, h, h, h, h, h, h, h }, charge { { aid 5, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23, 23, 24, 24, 25, 26, 26, 27, 27, 28, 28, 29, 29, 30, 31, 31, 32 }, aid2 { 10, 17, 25, 62, 33, 63, 33, 6, 7, 8, 9, 10, 34, 35, 11, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 12, 13, 14, 46, 15, 47, 16, 48, 16, 49, 50, 18, 19, 20, 51, 21, 52, 22, 53, 22, 54, 55, 24, 25, 28, 27, 29, 26, 30, 33, 30, 56, 31, 57, 32, 58, 59, 32, 60, 61 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, double, single, single, double, single, single, single, single, single, single, double, 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, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62, 63 }, conformers { { x { { 123497, 10, -4 }, { 3135, 10, -3 }, { 5369, 10, -4 }, { 1403, 10, -3 }, { 106177, 10, -4 }, { 114837, 10, -4 }, { 97516, 10, -4 }, { 101177, 10, -4 }, { 111177, 10, -4 }, { 114837, 10, -4 }, { 97516, 10, -4 }, { 88856, 10, -4 }, { 106177, 10, -4 }, { 88856, 10, -4 }, { 106177, 10, -4 }, { 97516, 10, -4 }, { 123497, 10, -4 }, { 114837, 10, -4 }, { 132157, 10, -4 }, { 114837, 10, -4 }, { 132157, 10, -4 }, { 123497, 10, -4 }, { 4001, 10, -3 }, { 4001, 10, -3 }, { 3135, 10, -3 }, { 2269, 10, -3 }, { 3135, 10, -3 }, { 4895, 10, -3 }, { 4895, 10, -3 }, { 2269, 10, -3 }, { 5801, 10, -3 }, { 5801, 10, -3 }, { 1403, 10, -3 }, { 116957, 10, -4 }, { 120943, 10, -4 }, { 95396, 10, -4 }, { 91411, 10, -4 }, { 106546, 10, -4 }, { 98077, 10, -4 }, { 95807, 10, -4 }, { 105807, 10, -4 }, { 114277, 10, -4 }, { 116546, 10, -4 }, { 112716, 10, -4 }, { 108731, 10, -4 }, { 83487, 10, -4 }, { 111546, 10, -4 }, { 83487, 10, -4 }, { 111546, 10, -4 }, { 97516, 10, -4 }, { 109468, 10, -4 }, { 137527, 10, -4 }, { 109468, 10, -4 }, { 137527, 10, -4 }, { 123497, 10, -4 }, { 3135, 10, -3 }, { 48878, 10, -4 }, { 48878, 10, -4 }, { 1732, 10, -3 }, { 63368, 10, -4 }, { 63368, 10, -4 }, { 3672, 10, -3 }, { 0, 10, 0 } }, y { { 612, 10, -2 }, { 31977, 10, -4 }, { 46977, 10, -4 }, { 31977, 10, -4 }, { 412, 10, -2 }, { 462, 10, -2 }, { 362, 10, -2 }, { 4986, 10, -3 }, { 3254, 10, -3 }, { 562, 10, -2 }, { 262, 10, -2 }, { 212, 10, -2 }, { 212, 10, -2 }, { 112, 10, -2 }, { 112, 10, -2 }, { 62, 10, -2 }, { 712, 10, -2 }, { 762, 10, -2 }, { 762, 10, -2 }, { 862, 10, -2 }, { 862, 10, -2 }, { 912, 10, -2 }, { 46977, 10, -4 }, { 56977, 10, -4 }, { 41977, 10, -4 }, { 46977, 10, -4 }, { 61977, 10, -4 }, { 4163, 10, -3 }, { 62324, 10, -4 }, { 56977, 10, -4 }, { 46769, 10, -4 }, { 57185, 10, -4 }, { 41977, 10, -4 }, { 40374, 10, -4 }, { 47277, 10, -4 }, { 42026, 10, -4 }, { 35123, 10, -4 }, { 5296, 10, -3 }, { 5523, 10, -3 }, { 4676, 10, -3 }, { 2944, 10, -3 }, { 2717, 10, -3 }, { 3564, 10, -3 }, { 62026, 10, -4 }, { 55123, 10, -4 }, { 243, 10, -2 }, { 243, 10, -2 }, { 81, 10, -2 }, { 81, 10, -2 }, { 0, 10, 0 }, { 731, 10, -2 }, { 731, 10, -2 }, { 893, 10, -2 }, { 893, 10, -2 }, { 974, 10, -2 }, { 68177, 10, -4 }, { 35431, 10, -4 }, { 68523, 10, -4 }, { 60077, 10, -4 }, { 43648, 10, -4 }, { 60306, 10, -4 }, { 28877, 10, -4 }, { 43877, 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, aromatic }, aid1 { 11, 11, 12, 13, 14, 15, 17, 17, 18, 19, 20, 21, 23, 23, 23, 24, 24, 25, 26, 27, 28, 29, 31 }, aid2 { 12, 13, 14, 15, 16, 16, 18, 19, 20, 21, 22, 22, 24, 25, 28, 27, 29, 26, 30, 30, 31, 32, 32 } } } } } }, charge 1, 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 { 466, 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 7 }, { 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 C1800000000000C15400001E00000800000C04E19806320EC3000600880220D208008208002420 000888010E0CC80E273686B51B877968E5E01198B98798C8F08EC0000300001800008000060000 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 "benzyl-dimethyl-(2-phenoxyethyl)ammonium;1-hydroxynaphthal ene-2-carboxylic acid" }, { 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 "dimethyl-(2-phenoxyethyl)-(phenylmethyl)ammonium;1-hydroxy -2-naphthalenecarboxylic acid" }, { 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 "benzyl-dimethyl-(2-phenoxyethyl)azanium;1-hydroxynaphthale ne-2-carboxylic acid" }, { 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 "benzyl-dimethyl-(2-phenoxyethyl)azanium;1-hydroxynaphthale ne-2-carboxylic acid" }, { 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 "dimethyl-(2-phenoxyethyl)-(phenylmethyl)azanium;1-oxidanyl naphthalene-2-carboxylic acid" }, { 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 "benzyl-dimethyl-(2-phenoxyethyl)ammonium;1-hydroxy-2-napht hoic acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H22NO.C11H8O3/c1-18(2,15-16-9-5-3-6-10-16)13-1 4-19-17-11-7-4-8-12-17;12-10-8-4-2-1-3-7(8)5-6-9(10)11(13)14/h3-12H,13-15H2,1- 2H3;1-6,12H,(H,13,14)/q+1;" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "DCPZWPYLSMMJKM-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 "444.21748344" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C28H30NO4+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "444.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2.C1=CC=C2C(=C1)C=CC(=C 2O)C(=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 "C[N+](C)(CCOC1=CC=CC=C1)CC2=CC=CC=C2.C1=CC=C2C(=C1)C=CC(=C 2O)C(=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 { 668, 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 "444.21748344" } }, count { heavy-atom 33, 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 } } }