PC-Compounds ::= { { id { id cid 59595288 }, 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 }, element { o, o, n, 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 }, charge { { aid 3, value 1 } } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 13, 14, 14, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21 }, aid2 { 20, 39, 22, 40, 4, 5, 6, 7, 10, 8, 11, 13, 23, 24, 9, 12, 9, 25, 26, 14, 27, 16, 28, 15, 29, 30, 31, 32, 15, 33, 34, 17, 35, 18, 19, 20, 36, 21, 37, 22, 22, 38 }, order { single, single, single, single, single, double, single, single, double, single, single, single, single, single, single, double, double, single, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, double, single, single } }, stereo { planar { left 11, ltop 5, lbottom 28, right 16, rtop 35, rbottom 17, 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 }, conformers { { x { { 89962, 10, -4 }, { 107282, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 38, 10, -1 }, { 55321, 10, -4 }, { 4666, 10, -3 }, { 29061, 10, -4 }, { 63981, 10, -4 }, { 29061, 10, -4 }, { 38, 10, -1 }, { 2, 10, 0 }, { 2, 10, 0 }, { 72641, 10, -4 }, { 81301, 10, -4 }, { 81301, 10, -4 }, { 89962, 10, -4 }, { 89962, 10, -4 }, { 98622, 10, -4 }, { 98622, 10, -4 }, { 48781, 10, -4 }, { 52766, 10, -4 }, { 6069, 10, -3 }, { 4666, 10, -3 }, { 29132, 10, -4 }, { 63981, 10, -4 }, { 29132, 10, -4 }, { 349, 10, -2 }, { 32631, 10, -4 }, { 411, 10, -2 }, { 14643, 10, -4 }, { 14643, 10, -4 }, { 72641, 10, -4 }, { 75932, 10, -4 }, { 89962, 10, -4 }, { 103991, 10, -4 }, { 95331, 10, -4 }, { 112651, 10, -4 } }, y { { -21123, 10, -4 }, { -11123, 10, -4 }, { 3877, 10, -4 }, { 8877, 10, -4 }, { 8877, 10, -4 }, { -6123, 10, -4 }, { 18877, 10, -4 }, { 18877, 10, -4 }, { 23877, 10, -4 }, { 353, 10, -3 }, { 3877, 10, -4 }, { 24223, 10, -4 }, { -11123, 10, -4 }, { 8669, 10, -4 }, { 19085, 10, -4 }, { 8877, 10, -4 }, { 3877, 10, -4 }, { -6123, 10, -4 }, { 8877, 10, -4 }, { -11123, 10, -4 }, { 3877, 10, -4 }, { -6123, 10, -4 }, { -11949, 10, -4 }, { -5047, 10, -4 }, { 21977, 10, -4 }, { 30077, 10, -4 }, { -267, 10, -3 }, { -2323, 10, -4 }, { 30423, 10, -4 }, { -5754, 10, -4 }, { -14223, 10, -4 }, { -16493, 10, -4 }, { 5548, 10, -4 }, { 22205, 10, -4 }, { 15077, 10, -4 }, { -9223, 10, -4 }, { 15077, 10, -4 }, { 6977, 10, -4 }, { -24223, 10, -4 }, { -8023, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 3, 4, 4, 5, 7, 7, 8, 10, 12, 14, 17, 17, 18, 19, 20, 21 }, aid2 { 4, 5, 7, 10, 8, 9, 12, 9, 14, 15, 15, 18, 19, 20, 21, 22, 22 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.05.21" }, 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 { 384, 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 2 }, { 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 '00000371E07A30000000000000000000000000000000000000003C60 80000000000000B1F400001E00000800000C0CC19E0432C6F30C1200A003246244008280202122 2008D8203EEC980926E2C2919384700964C011C9D80790C0900E20000100000240004000020000 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-ethylquinolin-1-ium-2-yl)vinyl]benzene-1,2-diol" }, { 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-2-quinolin-1-iumyl)ethenyl]benzene-1,2-d iol" }, { 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-ethylquinolin-1-ium-2-yl)ethenyl]benzen e-1,2-diol" }, { 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-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-d iol" }, { 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-ethylquinolin-1-ium-2-yl)ethenyl]benzene-1,2-d iol" }, { 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-ethylquinolin-1-ium-2-yl)vinyl]pyrocatechol" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C19H17NO2/c1-2-20-16(11-9-15-5-3-4-6-17(15)20)10- 7-14-8-12-18(21)19(22)13-14/h3-13,22H,2H2,1H3/p+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "LXCGPHOGFVRKDT-UHFFFAOYSA-O" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 42, 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 "292.133753817" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C19H18NO2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "292.4" }, { 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=CC=CC=C21)C=CC3=CC(=C(C=C3)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[N+]1=C(C=CC2=CC=CC=C21)/C=C/C3=CC(=C(C=C3)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 { 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 "292.133753817" } }, count { heavy-atom 22, 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 1, tautomers -1 } } }