PC-Compounds ::= { { id { id cid 60123284 }, 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, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136 }, element { n, 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, 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, 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, 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, 4, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 6, 7, 8, 9, 10, 10, 11, 11, 12, 12, 13, 14, 15, 16, 16, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 42, 43, 43, 44, 45, 46, 47, 47, 47, 48, 48, 48, 49, 49, 49, 50, 50, 50, 51, 51, 51, 52, 52, 52, 53, 53, 53, 54, 54, 54, 55, 55, 55, 56, 56, 56, 57, 57, 57, 58, 58, 58 }, aid2 { 7, 13, 26, 8, 14, 27, 9, 15, 28, 7, 10, 20, 21, 8, 11, 22, 23, 9, 12, 24, 25, 17, 18, 19, 13, 32, 14, 33, 15, 34, 35, 36, 37, 17, 18, 19, 59, 60, 61, 62, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 29, 80, 81, 30, 82, 83, 31, 84, 85, 38, 86, 87, 39, 88, 89, 40, 90, 91, 41, 92, 42, 93, 43, 94, 44, 95, 45, 96, 46, 97, 47, 98, 99, 48, 100, 101, 49, 102, 103, 44, 104, 45, 105, 46, 106, 107, 108, 109, 50, 110, 111, 51, 112, 113, 52, 114, 115, 53, 116, 117, 54, 118, 119, 55, 120, 121, 56, 122, 123, 57, 124, 125, 58, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136 }, order { double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, double, single, double, single, double, double, double, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single } }, stereo { planar { left 8, ltop 2, lbottom 5, right 18, rtop 16, rbottom 60, parity any, type planar }, planar { left 9, ltop 3, lbottom 6, right 19, rtop 16, rbottom 61, parity same, 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, 63, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 74, 75, 76, 77, 78, 79, 80, 81, 82, 83, 84, 85, 86, 87, 88, 89, 90, 91, 92, 93, 94, 95, 96, 97, 98, 99, 100, 101, 102, 103, 104, 105, 106, 107, 108, 109, 110, 111, 112, 113, 114, 115, 116, 117, 118, 119, 120, 121, 122, 123, 124, 125, 126, 127, 128, 129, 130, 131, 132, 133, 134, 135, 136 }, conformers { { x { { 70177, 10, -4 }, { 85177, 10, -4 }, { 53392, 10, -4 }, { 84116, 10, -4 }, { 99116, 10, -4 }, { 53392, 10, -4 }, { 74228, 10, -4 }, { 89228, 10, -4 }, { 59228, 10, -4 }, { 86207, 10, -4 }, { 101208, 10, -4 }, { 4393, 10, -3 }, { 77547, 10, -4 }, { 92547, 10, -4 }, { 4393, 10, -3 }, { 74228, 10, -4 }, { 69228, 10, -4 }, { 84228, 10, -4 }, { 69228, 10, -4 }, { 93893, 10, -4 }, { 85144, 10, -4 }, { 108893, 10, -4 }, { 100144, 10, -4 }, { 50319, 10, -4 }, { 61492, 10, -4 }, { 60392, 10, -4 }, { 75392, 10, -4 }, { 56499, 10, -4 }, { 57285, 10, -4 }, { 72285, 10, -4 }, { 4982, 10, -3 }, { 94868, 10, -4 }, { 109868, 10, -4 }, { 3527, 10, -3 }, { 77547, 10, -4 }, { 92547, 10, -4 }, { 3527, 10, -3 }, { 63964, 10, -4 }, { 78964, 10, -4 }, { 52927, 10, -4 }, { 94868, 10, -4 }, { 109868, 10, -4 }, { 2661, 10, -3 }, { 86207, 10, -4 }, { 101208, 10, -4 }, { 2661, 10, -3 }, { 60857, 10, -4 }, { 75857, 10, -4 }, { 46249, 10, -4 }, { 67536, 10, -4 }, { 82536, 10, -4 }, { 36464, 10, -4 }, { 64429, 10, -4 }, { 79429, 10, -4 }, { 29785, 10, -4 }, { 71108, 10, -4 }, { 86108, 10, -4 }, { 2, 10, 0 }, { 63028, 10, -4 }, { 87328, 10, -4 }, { 72328, 10, -4 }, { 95193, 10, -4 }, { 99956, 10, -4 }, { 92594, 10, -4 }, { 91311, 10, -4 }, { 85781, 10, -4 }, { 78976, 10, -4 }, { 107594, 10, -4 }, { 114956, 10, -4 }, { 110193, 10, -4 }, { 93976, 10, -4 }, { 100781, 10, -4 }, { 106311, 10, -4 }, { 56218, 10, -4 }, { 48413, 10, -4 }, { 44419, 10, -4 }, { 65128, 10, -4 }, { 66515, 10, -4 }, { 57857, 10, -4 }, { 60186, 10, -4 }, { 54254, 10, -4 }, { 69254, 10, -4 }, { 75186, 10, -4 }, { 60324, 10, -4 }, { 61968, 10, -4 }, { 51816, 10, -4 }, { 5346, 10, -3 }, { 6846, 10, -3 }, { 66816, 10, -4 }, { 45995, 10, -4 }, { 44351, 10, -4 }, { 100237, 10, -4 }, { 115237, 10, -4 }, { 3527, 10, -3 }, { 72178, 10, -4 }, { 87178, 10, -4 }, { 3527, 10, -3 }, { 69433, 10, -4 }, { 67789, 10, -4 }, { 82789, 10, -4 }, { 84433, 10, -4 }, { 56752, 10, -4 }, { 58396, 10, -4 }, { 100237, 10, -4 }, { 115237, 10, -4 }, { 2124, 10, -3 }, { 86207, 10, -4 }, { 101208, 10, -4 }, { 2124, 10, -3 }, { 55388, 10, -4 }, { 57032, 10, -4 }, { 72032, 10, -4 }, { 70388, 10, -4 }, { 43936, 10, -4 }, { 51512, 10, -4 }, { 73005, 10, -4 }, { 71361, 10, -4 }, { 86361, 10, -4 }, { 88005, 10, -4 }, { 38776, 10, -4 }, { 312, 10, -2 }, { 5896, 10, -3 }, { 60604, 10, -4 }, { 75604, 10, -4 }, { 7396, 10, -3 }, { 27472, 10, -4 }, { 35049, 10, -4 }, { 66493, 10, -4 }, { 75248, 10, -4 }, { 75722, 10, -4 }, { 90722, 10, -4 }, { 90248, 10, -4 }, { 81493, 10, -4 }, { 21279, 10, -4 }, { 13933, 10, -4 }, { 18721, 10, -4 } }, y { { -22068, 10, -4 }, { 22068, 10, -4 }, { 4943, 10, -4 }, { -14021, 10, -4 }, { 14021, 10, -4 }, { 21038, 10, -4 }, { -1299, 10, -3 }, { 1299, 10, -3 }, { 1299, 10, -3 }, { -23739, 10, -4 }, { 23739, 10, -4 }, { 1799, 10, -3 }, { -28739, 10, -4 }, { 28739, 10, -4 }, { 799, 10, -3 }, { 433, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { -11925, 10, -4 }, { -4074, 10, -4 }, { 11925, 10, -4 }, { 4074, 10, -4 }, { 30554, 10, -4 }, { 26902, 10, -4 }, { -2413, 10, -3 }, { 2413, 10, -3 }, { -4562, 10, -4 }, { -33636, 10, -4 }, { 33636, 10, -4 }, { -12005, 10, -4 }, { -28739, 10, -4 }, { 28739, 10, -4 }, { 2299, 10, -3 }, { -38739, 10, -4 }, { 38739, 10, -4 }, { 299, 10, -3 }, { -41079, 10, -4 }, { 41079, 10, -4 }, { -2151, 10, -3 }, { -38739, 10, -4 }, { 38739, 10, -4 }, { 1799, 10, -3 }, { -43739, 10, -4 }, { 43739, 10, -4 }, { 799, 10, -3 }, { -50584, 10, -4 }, { 50584, 10, -4 }, { -28953, 10, -4 }, { -58027, 10, -4 }, { 58027, 10, -4 }, { -26891, 10, -4 }, { -67532, 10, -4 }, { 67532, 10, -4 }, { -34334, 10, -4 }, { -74975, 10, -4 }, { 74975, 10, -4 }, { -32272, 10, -4 }, { -433, 10, -3 }, { -1039, 10, -4 }, { 1836, 10, -3 }, { -17987, 10, -4 }, { -10625, 10, -4 }, { -5863, 10, -4 }, { -4711, 10, -4 }, { 2093, 10, -4 }, { -3437, 10, -4 }, { 5863, 10, -4 }, { 10625, 10, -4 }, { 17987, 10, -4 }, { 3437, 10, -4 }, { -2093, 10, -4 }, { 4711, 10, -4 }, { 32459, 10, -4 }, { 36454, 10, -4 }, { 28648, 10, -4 }, { 21879, 10, -4 }, { 30537, 10, -4 }, { 31924, 10, -4 }, { -17934, 10, -4 }, { -23257, 10, -4 }, { 23257, 10, -4 }, { 17934, 10, -4 }, { -9441, 10, -4 }, { -1642, 10, -4 }, { -30715, 10, -4 }, { -38515, 10, -4 }, { 38515, 10, -4 }, { 30715, 10, -4 }, { -7126, 10, -4 }, { -14925, 10, -4 }, { -25639, 10, -4 }, { 25639, 10, -4 }, { 2919, 10, -3 }, { -41839, 10, -4 }, { 41839, 10, -4 }, { -321, 10, -3 }, { -43999, 10, -4 }, { -362, 10, -2 }, { 362, 10, -2 }, { 43999, 10, -4 }, { -26389, 10, -4 }, { -1859, 10, -3 }, { -41839, 10, -4 }, { 41839, 10, -4 }, { 2109, 10, -3 }, { -49939, 10, -4 }, { 49939, 10, -4 }, { 489, 10, -3 }, { -47664, 10, -4 }, { -55463, 10, -4 }, { 55463, 10, -4 }, { 47664, 10, -4 }, { -34706, 10, -4 }, { -3223, 10, -3 }, { -60947, 10, -4 }, { -53148, 10, -4 }, { 53148, 10, -4 }, { 60947, 10, -4 }, { -21139, 10, -4 }, { -23615, 10, -4 }, { -64612, 10, -4 }, { -72411, 10, -4 }, { 72411, 10, -4 }, { 64612, 10, -4 }, { -40087, 10, -4 }, { -37611, 10, -4 }, { -79116, 10, -4 }, { -7959, 10, -3 }, { -70834, 10, -4 }, { 70834, 10, -4 }, { 7959, 10, -3 }, { 79116, 10, -4 }, { -26205, 10, -4 }, { -30994, 10, -4 }, { -38339, 10, -4 } }, style { annotation { crossed, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 8, 10, 10, 11, 11, 12, 12, 13, 14, 15, 32, 33, 34, 35, 36, 37, 41, 42, 43 }, aid2 { 17, 18, 13, 32, 14, 33, 15, 34, 35, 36, 37, 41, 42, 43, 44, 45, 46, 44, 45, 46 } } } } } }, 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 { 125, 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 2 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 21 }, { 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 '00000371F07F0000000000000000000000000000000162C400003060 C0000000000058015000001C00000000000E08C1180432C083000000A003246244008200002102 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-heptyl-2-[3-(1-heptyl-3,3-dimethyl-indolin-2-ylidene)-2- [(Z)-(1-heptyl-3,3-dimethyl-indolin-2-ylidene)methyl]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-heptyl-2-[3-(1-heptyl-3,3-dimethyl-2-indol-1-iumyl)-2-[( Z)-(1-heptyl-3,3-dimethyl-2-indolylidene)methyl]prop-2-enylidene]-3,3-dimethyl indole" }, { 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-heptyl-2-[3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)-2-[( Z)-(1-heptyl-3,3-dimethylindol-2-ylidene)methyl]prop-2-enylidene]-3,3-d imethylindole" }, { 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-heptyl-2-[3-(1-heptyl-3,3-dimethylindol-1-ium-2-yl)-2-[( Z)-(1-heptyl-3,3-dimethylindol-2-ylidene)methyl]prop-2-enylidene]-3,3-dimethyl indole" }, { 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-heptyl-2-[3-(1-heptyl-3,3-dimethyl-indol-1-ium-2-yl)-2-[ (Z)-(1-heptyl-3,3-dimethyl-indol-2-ylidene)methyl]prop-2-enylidene]-3,3-dimeth yl-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-heptyl-2-[3-(1-heptyl-3,3-dimethyl-indolin-2-ylidene)-2- [(Z)-(1-heptyl-3,3-dimethyl-indolin-2-ylidene)methyl]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/C55H78N3/c1-10-13-16-19-28-37-56-47-34-25-22-31-4 4(47)53(4,5)50(56)40-43(41-51-54(6,7)45-32-23-26-35-48(45)57(51)38-29-20-17-14 -11-2)42-52-55(8,9)46-33-24-27-36-49(46)58(52)39-30-21-18-15-12-3/h22-27,31-36 ,40-42H,10-21,28-30,37-39H2,1-9H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RXMZMOBMYLZBMC-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 { 174, 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 "780.61957450" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C55H78N3+" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "781.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CCCCCCCN1C2=CC=CC=C2C(C1=CC(=CC3=[N+](C4=CC=CC=C4C3(C)C)CC CCCCC)C=C5C(C6=CC=CC=C6N5CCCCCCC)(C)C)(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 "CCCCCCCN1C2=CC=CC=C2C(C1=CC(=CC3=[N+](C4=CC=CC=C4C3(C)C)CC CCCCC)/C=C\5/C(C6=CC=CC=C6N5CCCCCCC)(C)C)(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 { 95, 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 "780.61957450" } }, count { heavy-atom 58, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 2, bond-chiral-def 1, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers -1 } } }