PC-Compounds ::= { { id { id cid 67950769 }, 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 }, 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, 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 }, charge { { aid 2, value 1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 3, 4, 5, 5, 5, 6, 6, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 19, 20, 21, 21, 21, 22, 22, 23, 24, 24, 25, 25, 26, 27, 27, 27, 28, 28, 28, 29, 29, 29, 30, 30, 30, 31, 31, 32, 33, 33, 33, 34, 34, 35, 35, 36, 37, 37, 38, 38, 38, 39, 39, 39, 40, 40, 40, 41, 41, 42, 43, 43, 43, 44, 44, 44 }, aid2 { 4, 7, 11, 13, 20, 27, 4, 5, 6, 8, 12, 9, 45, 46, 7, 15, 18, 47, 48, 49, 24, 25, 50, 13, 16, 28, 29, 17, 51, 52, 14, 53, 23, 19, 26, 31, 54, 20, 34, 30, 55, 56, 32, 57, 22, 58, 59, 37, 22, 23, 26, 60, 61, 62, 35, 63, 36, 64, 65, 33, 66, 67, 68, 69, 70, 71, 72, 73, 39, 40, 74, 32, 75, 76, 38, 77, 78, 41, 79, 36, 80, 81, 42, 82, 43, 44, 83, 84, 85, 86, 87, 88, 89, 42, 90, 91, 92, 93, 94, 95, 96, 97 }, order { single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, double, single, double, single, single, 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, single, single, single, double, single, single, single, single, single, single, single, single } }, stereo { tetrahedral { center 3, above 4, top 5, bottom 6, below 8, parity any, type tetrahedral }, planar { left 4, ltop 1, lbottom 3, right 12, rtop 14, rbottom 53, parity any, type planar }, planar { left 21, ltop 22, lbottom 26, right 23, rtop 13, rbottom 62, 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, 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 }, conformers { { x { { 46783, 10, -4 }, { 87479, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 54883, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 43709, 10, -4 }, { 53855, 10, -4 }, { 78019, 10, -4 }, { 49889, 10, -4 }, { 62619, 10, -4 }, { 78028, 10, -4 }, { 67619, 10, -4 }, { 2866, 10, -3 }, { 87465, 10, -4 }, { 43211, 10, -4 }, { 2866, 10, -3 }, { 77564, 10, -4 }, { 93343, 10, -4 }, { 70983, 10, -4 }, { 79643, 10, -4 }, { 69938, 10, -4 }, { 61298, 10, -4 }, { 45203, 10, -4 }, { 63551, 10, -4 }, { 90553, 10, -4 }, { 74912, 10, -4 }, { 68019, 10, -4 }, { 46318, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 100331, 10, -4 }, { 91533, 10, -4 }, { 57246, 10, -4 }, { 47299, 10, -4 }, { 103288, 10, -4 }, { 103405, 10, -4 }, { 39639, 10, -4 }, { 56103, 10, -4 }, { 101478, 10, -4 }, { 107356, 10, -4 }, { 113182, 10, -4 }, { 967, 10, -2 }, { 57591, 10, -4 }, { 60846, 10, -4 }, { 49609, 10, -4 }, { 41803, 10, -4 }, { 37809, 10, -4 }, { 48649, 10, -4 }, { 53715, 10, -4 }, { 55359, 10, -4 }, { 65719, 10, -4 }, { 2866, 10, -3 }, { 39385, 10, -4 }, { 37742, 10, -4 }, { 2866, 10, -3 }, { 8373, 10, -3 }, { 77564, 10, -4 }, { 82165, 10, -4 }, { 8554, 10, -3 }, { 64274, 10, -4 }, { 6736, 10, -3 }, { 39535, 10, -4 }, { 57487, 10, -4 }, { 90326, 10, -4 }, { 84412, 10, -4 }, { 69019, 10, -4 }, { 72986, 10, -4 }, { 80806, 10, -4 }, { 6803, 10, -3 }, { 61819, 10, -4 }, { 68008, 10, -4 }, { 48244, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 }, { 100558, 10, -4 }, { 106472, 10, -4 }, { 87888, 10, -4 }, { 60356, 10, -4 }, { 43159, 10, -4 }, { 106933, 10, -4 }, { 107561, 10, -4 }, { 35024, 10, -4 }, { 35498, 10, -4 }, { 44254, 10, -4 }, { 54824, 10, -4 }, { 62169, 10, -4 }, { 57381, 10, -4 }, { 104, 10, -1 }, { 113522, 10, -4 }, { 114482, 10, -4 }, { 119245, 10, -4 }, { 111883, 10, -4 }, { 101301, 10, -4 }, { 92544, 10, -4 }, { 921, 10, -2 } }, y { { 3877, 10, -4 }, { -25306, 10, -4 }, { 19972, 10, -4 }, { 11924, 10, -4 }, { 25836, 10, -4 }, { 16924, 10, -4 }, { 6924, 10, -4 }, { 29488, 10, -4 }, { 35783, 10, -4 }, { -38326, 10, -4 }, { -5628, 10, -4 }, { 11924, 10, -4 }, { -28386, 10, -4 }, { 3264, 10, -4 }, { 21924, 10, -4 }, { -41423, 10, -4 }, { -13071, 10, -4 }, { 1924, 10, -4 }, { 2219, 10, -4 }, { -33333, 10, -4 }, { -12563, 10, -4 }, { -7563, 10, -4 }, { -22508, 10, -4 }, { 42461, 10, -4 }, { 40798, 10, -4 }, { -5871, 10, -4 }, { -1579, 10, -3 }, { -47832, 10, -4 }, { -38309, 10, -4 }, { -22576, 10, -4 }, { 16924, 10, -4 }, { 6924, 10, -4 }, { -13694, 10, -4 }, { -50558, 10, -4 }, { 51604, 10, -4 }, { 50576, 10, -4 }, { -34378, 10, -4 }, { -4178, 10, -4 }, { -30019, 10, -4 }, { -24638, 10, -4 }, { -51604, 10, -4 }, { -43513, 10, -4 }, { -2082, 10, -4 }, { 3242, 10, -4 }, { 20258, 10, -4 }, { 27534, 10, -4 }, { 31393, 10, -4 }, { 35388, 10, -4 }, { 27582, 10, -4 }, { 32415, 10, -4 }, { -10507, 10, -4 }, { -2708, 10, -4 }, { 17294, 10, -4 }, { 28124, 10, -4 }, { -8192, 10, -4 }, { -15991, 10, -4 }, { -4276, 10, -4 }, { 2867, 10, -4 }, { 8419, 10, -4 }, { -13227, 10, -4 }, { -5647, 10, -4 }, { -25029, 10, -4 }, { 41162, 10, -4 }, { 38286, 10, -4 }, { -716, 10, -3 }, { -9594, 10, -4 }, { -14937, 10, -4 }, { -45906, 10, -4 }, { -53725, 10, -4 }, { -49758, 10, -4 }, { -32109, 10, -4 }, { -38298, 10, -4 }, { -44509, 10, -4 }, { -2847, 10, -3 }, { 20024, 10, -4 }, { 3824, 10, -4 }, { -1989, 10, -3 }, { -14546, 10, -4 }, { -55574, 10, -4 }, { 56968, 10, -4 }, { 5519, 10, -3 }, { -29362, 10, -4 }, { -8778, 10, -4 }, { -25879, 10, -4 }, { -34634, 10, -4 }, { -3416, 10, -3 }, { -30705, 10, -4 }, { -25917, 10, -4 }, { -18572, 10, -4 }, { -57268, 10, -4 }, { -44162, 10, -4 }, { -8144, 10, -4 }, { -782, 10, -4 }, { 3981, 10, -4 }, { 7399, 10, -4 }, { 7842, 10, -4 }, { -914, 10, -4 } }, style { annotation { wavy, crossed, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, crossed, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 4, 6, 6, 7, 15, 16, 16, 18, 20, 21, 31, 34, 37, 41 }, aid2 { 8, 12, 7, 15, 18, 31, 20, 34, 32, 37, 23, 32, 41, 42, 42 } } } } } }, charge 1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 122, 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 1 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 "2021.05.07" }, value ival 10 }, { 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 '00000371F07F00000000000000000000000000000001620408003060 00000000000058014000001C00000000000F08C1180432C083000000A003246244008200002102 00088800386498082022C09191842008608000C8C8071080C00F80000000000200000000000000 040000000000000000'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 "2-[[3-[[3-(cyclopenta-2,4-dien-1-ylmethyl)-1-isopentyl-3-m ethyl-indolin-2-ylidene]methyl]cyclopent-2-en-1-ylidene]methyl]-1-isopentyl-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 "2021.05.07" }, value sval "2-[[3-[[3-(1-cyclopenta-2,4-dienylmethyl)-3-methyl-1-(3-me thylbutyl)-2-indolylidene]methyl]-1-cyclopent-2-enylidene]methyl]-3,3-dimethyl -1-(3-methylbutyl)indol-1-ium" }, { 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 "2-[[3-[[3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-1-(3-m ethylbutyl)indol-2-ylidene]methyl]cyclopent-2-en-1-ylidene]methyl]-3,3-dimethy l-1-(3-methylbutyl)indol-1-ium" }, { 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 "2-[[3-[[3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-1-(3-m ethylbutyl)indol-2-ylidene]methyl]cyclopent-2-en-1-ylidene]methyl]-3,3-dimethy l-1-(3-methylbutyl)indol-1-ium" }, { 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 "2-[[3-[[3-(cyclopenta-2,4-dien-1-ylmethyl)-3-methyl-1-(3-m ethylbutyl)indol-2-ylidene]methyl]cyclopent-2-en-1-ylidene]methyl]-3,3-dimethy l-1-(3-methylbutyl)indol-1-ium" }, { 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 "2-[[3-[[3-(cyclopenta-2,4-dien-1-ylmethyl)-1-isoamyl-3-met hyl-indolin-2-ylidene]methyl]cyclopent-2-en-1-ylidene]methyl]-1-isoamyl-3,3-di methyl-indol-1-ium" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C42H53N2/c1-30(2)22-24-43-37-18-12-10-16-35(37)41 (5,6)39(43)27-33-20-21-34(26-33)28-40-42(7,29-32-14-8-9-15-32)36-17-11-13-19-3 8(36)44(40)25-23-31(3)4/h8-19,26-28,30-32H,20-25,29H2,1-7H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "RLUJMUFCAJPVBW-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 105, 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 "585.420874699" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C42H53N2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "585.9" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CCN1C2=CC=CC=C2C(C1=CC3=CC(=CC4=[N+](C5=CC=CC=C5C4(C) C)CCC(C)C)CC3)(C)CC6C=CC=C6" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC(C)CCN1C2=CC=CC=C2C(C1=CC3=CC(=CC4=[N+](C5=CC=CC=C5C4(C) C)CCC(C)C)CC3)(C)CC6C=CC=C6" }, { 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 { 62, 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 "585.420874699" } }, count { heavy-atom 44, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 2, bond-chiral-def 0, bond-chiral-undef 2, isotope-atom 0, covalent-unit 1, tautomers -1 } } }