PC-Compounds ::= { { id { id cid 60123290 }, 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 }, 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, 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, 13, 13, 14, 15, 16, 17, 18, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 27, 27, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 31, 32, 32, 33, 33, 34, 34, 35, 35, 36, 36, 37, 37, 38, 39, 40 }, aid2 { 7, 14, 29, 8, 15, 30, 9, 16, 31, 7, 10, 20, 21, 8, 11, 22, 23, 9, 12, 24, 25, 17, 18, 19, 14, 26, 15, 27, 16, 28, 17, 18, 19, 32, 33, 34, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53, 54, 55, 56, 57, 58, 59, 60, 61, 35, 62, 36, 63, 37, 64, 65, 66, 67, 68, 69, 70, 71, 72, 73, 38, 74, 39, 75, 40, 76, 38, 77, 39, 78, 40, 79, 80, 81, 82 }, 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, single, single, 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, double, single, double, single, double, single, single, single, single } }, stereo { planar { left 8, ltop 2, lbottom 5, right 18, rtop 13, rbottom 42, parity any, type planar }, planar { left 9, ltop 3, lbottom 6, right 19, rtop 13, rbottom 43, 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 }, conformers { { x { { 63568, 10, -4 }, { 78568, 10, -4 }, { 46783, 10, -4 }, { 77506, 10, -4 }, { 92506, 10, -4 }, { 46783, 10, -4 }, { 67619, 10, -4 }, { 82619, 10, -4 }, { 52619, 10, -4 }, { 79598, 10, -4 }, { 94598, 10, -4 }, { 3732, 10, -3 }, { 67619, 10, -4 }, { 70938, 10, -4 }, { 85938, 10, -4 }, { 3732, 10, -3 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 87284, 10, -4 }, { 78534, 10, -4 }, { 102284, 10, -4 }, { 93534, 10, -4 }, { 54883, 10, -4 }, { 43709, 10, -4 }, { 88258, 10, -4 }, { 103258, 10, -4 }, { 2866, 10, -3 }, { 53783, 10, -4 }, { 68783, 10, -4 }, { 49889, 10, -4 }, { 70938, 10, -4 }, { 85938, 10, -4 }, { 2866, 10, -3 }, { 88258, 10, -4 }, { 103258, 10, -4 }, { 2, 10, 0 }, { 79598, 10, -4 }, { 94598, 10, -4 }, { 2, 10, 0 }, { 56419, 10, -4 }, { 80719, 10, -4 }, { 65719, 10, -4 }, { 88583, 10, -4 }, { 93346, 10, -4 }, { 85984, 10, -4 }, { 84701, 10, -4 }, { 79172, 10, -4 }, { 72367, 10, -4 }, { 100984, 10, -4 }, { 108346, 10, -4 }, { 103583, 10, -4 }, { 87367, 10, -4 }, { 94172, 10, -4 }, { 99701, 10, -4 }, { 58519, 10, -4 }, { 59905, 10, -4 }, { 51248, 10, -4 }, { 49609, 10, -4 }, { 41803, 10, -4 }, { 37809, 10, -4 }, { 93628, 10, -4 }, { 108628, 10, -4 }, { 2866, 10, -3 }, { 52504, 10, -4 }, { 47716, 10, -4 }, { 55061, 10, -4 }, { 70061, 10, -4 }, { 62716, 10, -4 }, { 67504, 10, -4 }, { 43996, 10, -4 }, { 51815, 10, -4 }, { 55783, 10, -4 }, { 65568, 10, -4 }, { 80569, 10, -4 }, { 2866, 10, -3 }, { 93628, 10, -4 }, { 108628, 10, -4 }, { 14631, 10, -4 }, { 79598, 10, -4 }, { 94598, 10, -4 }, { 14631, 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 }, { 433, 10, -3 }, { -28739, 10, -4 }, { 28739, 10, -4 }, { 799, 10, -3 }, { -433, 10, -3 }, { 433, 10, -3 }, { 1299, 10, -3 }, { -11925, 10, -4 }, { -4074, 10, -4 }, { 11925, 10, -4 }, { 4074, 10, -4 }, { 26902, 10, -4 }, { 30554, 10, -4 }, { -28739, 10, -4 }, { 28739, 10, -4 }, { 2299, 10, -3 }, { -2413, 10, -3 }, { 2413, 10, -3 }, { -4562, 10, -4 }, { -38739, 10, -4 }, { 38739, 10, -4 }, { 299, 10, -3 }, { -38739, 10, -4 }, { 38739, 10, -4 }, { 1799, 10, -3 }, { -43739, 10, -4 }, { 43739, 10, -4 }, { 799, 10, -3 }, { -433, 10, -3 }, { -1039, 10, -4 }, { 1836, 10, -3 }, { -17987, 10, -4 }, { -10625, 10, -4 }, { -5863, 10, -4 }, { -4711, 10, -4 }, { 2093, 10, -4 }, { -3436, 10, -4 }, { 5863, 10, -4 }, { 10625, 10, -4 }, { 17987, 10, -4 }, { 3437, 10, -4 }, { -2093, 10, -4 }, { 4711, 10, -4 }, { 21879, 10, -4 }, { 30537, 10, -4 }, { 31924, 10, -4 }, { 32459, 10, -4 }, { 36454, 10, -4 }, { 28648, 10, -4 }, { -25639, 10, -4 }, { 25639, 10, -4 }, { 2919, 10, -3 }, { -18064, 10, -4 }, { -25409, 10, -4 }, { -30197, 10, -4 }, { 30197, 10, -4 }, { 25409, 10, -4 }, { 18064, 10, -4 }, { -6488, 10, -4 }, { -10455, 10, -4 }, { -2636, 10, -4 }, { -41839, 10, -4 }, { 41839, 10, -4 }, { -321, 10, -3 }, { -41839, 10, -4 }, { 41839, 10, -4 }, { 2109, 10, -3 }, { -49939, 10, -4 }, { 49939, 10, -4 }, { 489, 10, -3 } }, 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, 14, 15, 16, 26, 27, 28, 32, 33, 34, 35, 36, 37 }, aid2 { 17, 18, 14, 26, 15, 27, 16, 28, 32, 33, 34, 35, 36, 37, 38, 39, 40, 38, 39, 40 } } } } } }, 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 { 991, 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 "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371F07F0000000000000000000000000000000162C400003060 C0000000000058015000001C00000000000E0881180432C083000000A003246244008200002102 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 "1,3,3-trimethyl-2-[2-[(Z)-(1,3,3-trimethylindolin-2-yliden e)methyl]-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indoline" }, { 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 "1,3,3-trimethyl-2-[3-(1,3,3-trimethyl-2-indol-1-iumyl)-2-[ (Z)-(1,3,3-trimethyl-2-indolylidene)methyl]prop-2-enylidene]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 "1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)-2-[ (Z)-(1,3,3-trimethylindol-2-ylidene)methyl]prop-2-enylidene]indole" }, { 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 "1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)-2-[ (Z)-(1,3,3-trimethylindol-2-ylidene)methyl]prop-2-enylidene]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 "1,3,3-trimethyl-2-[3-(1,3,3-trimethylindol-1-ium-2-yl)-2-[ (Z)-(1,3,3-trimethylindol-2-ylidene)methyl]prop-2-enylidene]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 "1,3,3-trimethyl-2-[2-[(Z)-(1,3,3-trimethylindolin-2-yliden e)methyl]-3-(1,3,3-trimethylindol-1-ium-2-yl)prop-2-enylidene]indoline" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C37H42N3/c1-35(2)26-16-10-13-19-29(26)38(7)32(35) 22-25(23-33-36(3,4)27-17-11-14-20-30(27)39(33)8)24-34-37(5,6)28-18-12-15-21-31 (28)40(34)9/h10-24H,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 "OHJGQUJZOHBOIH-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 { 89, 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 "528.337873352" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C37H42N3+" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "528.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1(C2=CC=CC=C2N(C1=CC(=CC3=[N+](C4=CC=CC=C4C3(C)C)C)C=C5C (C6=CC=CC=C6N5C)(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 "CC1(C2=CC=CC=C2N(C1=CC(=CC3=[N+](C4=CC=CC=C4C3(C)C)C)/C=C\ 5/C(C6=CC=CC=C6N5C)(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 "528.337873352" } }, count { heavy-atom 40, 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 } } }