PC-Compounds ::= { { id { id cid 54603240 }, 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 }, element { i, o, o, n, 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 }, charge { { aid 1, value -1 }, { aid 4, value 1 } } }, bonds { aid1 { 2, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 12, 12, 13, 13, 14, 15, 15, 16, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 23, 23 }, aid2 { 22, 43, 24, 44, 5, 7, 8, 6, 10, 9, 12, 11, 15, 16, 25, 26, 11, 27, 14, 28, 29, 13, 30, 14, 17, 31, 18, 32, 33, 34, 35, 36, 37, 38, 19, 39, 20, 21, 22, 40, 23, 41, 24, 24, 42 }, order { single, single, single, single, single, double, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { planar { left 15, ltop 7, lbottom 32, right 18, rtop 39, rbottom 19, parity opposite, type planar } }, 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 }, conformers { { x { { 50804, 10, -4 }, { 8396, 10, -3 }, { 10128, 10, -3 }, { 40659, 10, -4 }, { 31998, 10, -4 }, { 31998, 10, -4 }, { 49319, 10, -4 }, { 40659, 10, -4 }, { 40659, 10, -4 }, { 23059, 10, -4 }, { 49319, 10, -4 }, { 23059, 10, -4 }, { 13998, 10, -4 }, { 13998, 10, -4 }, { 57979, 10, -4 }, { 31998, 10, -4 }, { 5357, 10, -4 }, { 66639, 10, -4 }, { 753, 10, -2 }, { 753, 10, -2 }, { 8396, 10, -3 }, { 8396, 10, -3 }, { 9262, 10, -3 }, { 9262, 10, -3 }, { 42779, 10, -4 }, { 46764, 10, -4 }, { 40659, 10, -4 }, { 23131, 10, -4 }, { 54688, 10, -4 }, { 23131, 10, -4 }, { 8641, 10, -4 }, { 57979, 10, -4 }, { 28898, 10, -4 }, { 26629, 10, -4 }, { 35098, 10, -4 }, { 8478, 10, -4 }, { 0, 10, 0 }, { 2237, 10, -4 }, { 66639, 10, -4 }, { 6993, 10, -3 }, { 8396, 10, -3 }, { 9799, 10, -3 }, { 89329, 10, -4 }, { 10665, 10, -3 } }, y { { 0, 10, 0 }, { 28308, 10, -4 }, { 38308, 10, -4 }, { 53308, 10, -4 }, { 58308, 10, -4 }, { 68308, 10, -4 }, { 58308, 10, -4 }, { 43308, 10, -4 }, { 73308, 10, -4 }, { 52962, 10, -4 }, { 68308, 10, -4 }, { 73655, 10, -4 }, { 68516, 10, -4 }, { 581, 10, -2 }, { 53308, 10, -4 }, { 38308, 10, -4 }, { 7355, 10, -3 }, { 58308, 10, -4 }, { 53308, 10, -4 }, { 43308, 10, -4 }, { 58308, 10, -4 }, { 38308, 10, -4 }, { 53308, 10, -4 }, { 43308, 10, -4 }, { 37482, 10, -4 }, { 44385, 10, -4 }, { 79508, 10, -4 }, { 46762, 10, -4 }, { 71408, 10, -4 }, { 79854, 10, -4 }, { 54979, 10, -4 }, { 47108, 10, -4 }, { 43678, 10, -4 }, { 35208, 10, -4 }, { 32939, 10, -4 }, { 78907, 10, -4 }, { 7667, 10, -3 }, { 68192, 10, -4 }, { 64508, 10, -4 }, { 40208, 10, -4 }, { 64508, 10, -4 }, { 56408, 10, -4 }, { 25208, 10, -4 }, { 41408, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 4, 4, 5, 5, 6, 6, 7, 9, 10, 12, 13, 19, 19, 20, 21, 22, 23 }, aid2 { 5, 7, 6, 10, 9, 12, 11, 11, 14, 13, 14, 20, 21, 22, 23, 24, 24 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 41, 10, 1 } }, { 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 3 }, { 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 3 }, { 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 '00000371E07A30000002000000000000000000000000000000003C60 80000000000000B1F400001E00000800000C0CC19E0432C6F30C1200A003246244008280202122 2008D8203EEC980926E2C2919384700964C011C9D80790C0D00E28000300000240005000060000 048000000000000000'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 "4-[(E)-2-(1-ethyl-6-methyl-quinolin-1-ium-2-yl)vinyl]benze ne-1,2-diol;iodide" }, { 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 "4-[(E)-2-(1-ethyl-6-methyl-2-quinolin-1-iumyl)ethenyl]benz ene-1,2-diol;iodide" }, { 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 "4-[(E)-2-(1-ethyl-6-methylquinolin-1-ium-2-yl)ethen yl]benzene-1,2-diol;iodide" }, { 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 "4-[(E)-2-(1-ethyl-6-methylquinolin-1-ium-2-yl)ethenyl]benz ene-1,2-diol;iodide" }, { 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 "4-[(E)-2-(1-ethyl-6-methyl-quinolin-1-ium-2-yl)ethenyl]ben zene-1,2-diol;iodide" }, { 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 "4-[(E)-2-(1-ethyl-6-methyl-quinolin-1-ium-2-yl)vinyl]pyroc atechol;iodide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C20H19NO2.HI/c1-3-21-17(8-5-15-6-11-19(22)20(23)1 3-15)9-7-16-12-14(2)4-10-18(16)21;/h4-13,23H,3H2,1-2H3;1H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GUCGFKROMUMHKE-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 "433.05388" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C20H20INO2" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "433.3" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[N+]1=C(C=CC2=C1C=CC(=C2)C)C=CC3=CC(=C(C=C3)O)O.[I-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC[N+]1=C(C=CC2=C1C=CC(=C2)C)/C=C/C3=CC(=C(C=C3)O)O.[I-]" }, { 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 { 443, 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 "433.05388" } }, count { heavy-atom 24, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 1, bond-chiral-undef 0, isotope-atom 0, covalent-unit 2, tautomers -1 } } }