PC-Compounds ::= { { id { id cid 105193 }, 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 }, element { n, 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, 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, h, h, h }, charge { { aid 1, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 4, 4, 4, 5, 6, 7, 7, 8, 8, 9, 10, 11, 11, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 18, 19, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 27, 28, 28, 28, 29, 29, 29 }, aid2 { 5, 9, 17, 6, 10, 18, 5, 7, 11, 12, 6, 8, 13, 14, 15, 16, 9, 19, 10, 20, 22, 23, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 21, 42, 21, 43, 28, 44, 45, 29, 46, 47, 24, 48, 25, 49, 50, 26, 51, 27, 52, 26, 53, 27, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, double, double, single, single, single, single, single, single, 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, double, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 6, ltop 2, lbottom 4, right 16, rtop 21, rbottom 43, parity any, type planar }, planar { left 15, ltop 5, lbottom 42, right 21, rtop 16, rbottom 50, parity any, 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, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 62 }, conformers { { x { { 46783, 10, -4 }, { 78568, 10, -4 }, { 46783, 10, -4 }, { 92506, 10, -4 }, { 52619, 10, -4 }, { 82619, 10, -4 }, { 3732, 10, -3 }, { 94598, 10, -4 }, { 3732, 10, -3 }, { 85938, 10, -4 }, { 54883, 10, -4 }, { 43709, 10, -4 }, { 102284, 10, -4 }, { 93534, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 49889, 10, -4 }, { 68783, 10, -4 }, { 2866, 10, -3 }, { 103258, 10, -4 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 85938, 10, -4 }, { 2, 10, 0 }, { 103258, 10, -4 }, { 2, 10, 0 }, { 94598, 10, -4 }, { 43211, 10, -4 }, { 65676, 10, -4 }, { 58519, 10, -4 }, { 59905, 10, -4 }, { 51248, 10, -4 }, { 49609, 10, -4 }, { 41803, 10, -4 }, { 37809, 10, -4 }, { 103583, 10, -4 }, { 108346, 10, -4 }, { 100984, 10, -4 }, { 99701, 10, -4 }, { 94172, 10, -4 }, { 87367, 10, -4 }, { 65719, 10, -4 }, { 80719, 10, -4 }, { 53715, 10, -4 }, { 55359, 10, -4 }, { 68577, 10, -4 }, { 62644, 10, -4 }, { 2866, 10, -3 }, { 108628, 10, -4 }, { 64519, 10, -4 }, { 2866, 10, -3 }, { 80569, 10, -4 }, { 14631, 10, -4 }, { 108628, 10, -4 }, { 14631, 10, -4 }, { 94598, 10, -4 }, { 38596, 10, -4 }, { 3907, 10, -3 }, { 47826, 10, -4 }, { 59783, 10, -4 }, { 6375, 10, -3 }, { 71569, 10, -4 } }, y { { 7206, 10, -4 }, { -11145, 10, -4 }, { 233, 10, -2 }, { -3098, 10, -4 }, { 15253, 10, -4 }, { -2068, 10, -4 }, { 20253, 10, -4 }, { -12816, 10, -4 }, { 10253, 10, -4 }, { -17816, 10, -4 }, { 29164, 10, -4 }, { 32816, 10, -4 }, { -1002, 10, -4 }, { 6849, 10, -4 }, { 15253, 10, -4 }, { 6593, 10, -4 }, { -23, 10, -2 }, { -13208, 10, -4 }, { 25253, 10, -4 }, { -17816, 10, -4 }, { 6593, 10, -4 }, { 5253, 10, -4 }, { -27816, 10, -4 }, { 20253, 10, -4 }, { -27816, 10, -4 }, { 10253, 10, -4 }, { -32816, 10, -4 }, { -9743, 10, -4 }, { -22713, 10, -4 }, { 24142, 10, -4 }, { 328, 10, -2 }, { 34186, 10, -4 }, { 34722, 10, -4 }, { 38716, 10, -4 }, { 3091, 10, -3 }, { -7064, 10, -4 }, { 298, 10, -4 }, { 506, 10, -3 }, { 6212, 10, -4 }, { 13016, 10, -4 }, { 7486, 10, -4 }, { 20622, 10, -4 }, { 11962, 10, -4 }, { -7179, 10, -4 }, { 621, 10, -4 }, { -7011, 10, -4 }, { -12334, 10, -4 }, { 31453, 10, -4 }, { -14716, 10, -4 }, { 1223, 10, -4 }, { -947, 10, -4 }, { -30916, 10, -4 }, { 23353, 10, -4 }, { -30916, 10, -4 }, { 7153, 10, -4 }, { -39016, 10, -4 }, { -5602, 10, -4 }, { -14357, 10, -4 }, { -13883, 10, -4 }, { -20787, 10, -4 }, { -28606, 10, -4 }, { -24639, 10, -4 } }, style { annotation { crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 6, 7, 7, 8, 8, 9, 10, 15, 19, 20, 22, 23, 24, 25 }, aid2 { 16, 9, 19, 10, 20, 22, 23, 21, 24, 25, 26, 27, 26, 27 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.10.14" }, value ival 1 }, { urn { label "Compound Complexity", datatype double, implementation "E_COMPLEXITY", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 65, 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 "2021.10.14" }, value ival 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 0 }, { urn { label "Count", name "Rotatable Bond", datatype uint, implementation "E_NROTBONDS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 "2021.10.14" }, value binary '00000371F07B00000000000000000000000000000001620000003060 00000000000058014000001C00000000000E08C1180432C083000000A003246244008200002102 00088800386498082022C09191842008608000C8C8071080C00F80000000000200000000000000 040000000000000000'H }, { urn { label "IUPAC Name", name "Allowed", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-indolin-2-ylidene)prop- 1-enyl]-3,3-dimethyl-indol-1-ium" }, { urn { label "IUPAC Name", name "CAS-like Style", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-2-indol-1-iumyl)prop-2- enylidene]-3,3-dimethylindole" }, { urn { label "IUPAC Name", name "Markup", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2- enylidene]-3,3-dimethylindole" }, { urn { label "IUPAC Name", name "Preferred", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-ethyl-2-[3-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)prop-2- enylidene]-3,3-dimethylindole" }, { urn { label "IUPAC Name", name "Systematic", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-indol-1-ium-2-yl)prop-2 -enylidene]-3,3-dimethyl-indole" }, { urn { label "IUPAC Name", name "Traditional", datatype string, version "2.7.0", software "Lexichem TK", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "1-ethyl-2-[3-(1-ethyl-3,3-dimethyl-indolin-2-ylidene)prop- 1-enyl]-3,3-dimethyl-indol-1-ium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C27H33N2/c1-7-28-22-16-11-9-14-20(22)26(3,4)24(28 )18-13-19-25-27(5,6)21-15-10-12-17-23(21)29(25)8-2/h9-19H,7-8H2,1-6H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "PUIDNHIQNRMZGS-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.10.14" }, value fval { 63, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.264374061" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C27H33N2+" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCN1C2=CC=CC=C2C(C1=CC=CC3=[N+](C4=CC=CC=C4C3(C)C)CC)(C)C" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 62, 10, -1 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "385.264374061" } }, count { heavy-atom 29, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }