PC-Compounds ::= { { id { id cid 66602803 }, 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 }, 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, 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, 4, 4, 4, 5, 5, 5, 6, 6, 6, 6, 8, 8, 9, 10, 10, 10, 11, 11, 11, 12, 12, 13, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 18, 18, 19, 19, 19, 20, 20, 21, 21, 22, 22, 23, 24, 24, 25 }, aid2 { 3, 9, 16, 7, 13, 19, 4, 5, 26, 8, 10, 11, 7, 27, 28, 7, 12, 14, 15, 9, 17, 18, 29, 30, 31, 32, 33, 34, 13, 20, 21, 35, 36, 37, 38, 39, 40, 41, 42, 43, 22, 44, 23, 45, 46, 47, 48, 24, 49, 25, 50, 23, 51, 52, 25, 53, 54 }, order { single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single } }, stereo { tetrahedral { center 3, above 1, top 4, bottom 5, below 26, parity any, type tetrahedral } }, 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 }, conformers { { x { { 7231, 10, -3 }, { 46783, 10, -4 }, { 71279, 10, -4 }, { 80357, 10, -4 }, { 62619, 10, -4 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 87028, 10, -4 }, { 82028, 10, -4 }, { 87777, 10, -4 }, { 76274, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 54883, 10, -4 }, { 43709, 10, -4 }, { 64867, 10, -4 }, { 97028, 10, -4 }, { 87028, 10, -4 }, { 49889, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 102028, 10, -4 }, { 97028, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 66078, 10, -4 }, { 67368, 10, -4 }, { 61014, 10, -4 }, { 91933, 10, -4 }, { 92377, 10, -4 }, { 8362, 10, -3 }, { 81933, 10, -4 }, { 73742, 10, -4 }, { 70614, 10, -4 }, { 58519, 10, -4 }, { 59905, 10, -4 }, { 51248, 10, -4 }, { 49609, 10, -4 }, { 41803, 10, -4 }, { 37809, 10, -4 }, { 60726, 10, -4 }, { 60252, 10, -4 }, { 69008, 10, -4 }, { 100128, 10, -4 }, { 83928, 10, -4 }, { 43996, 10, -4 }, { 51815, 10, -4 }, { 55783, 10, -4 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 108228, 10, -4 }, { 100128, 10, -4 }, { 14631, 10, -4 }, { 14631, 10, -4 } }, y { { -10849, 10, -4 }, { -4009, 10, -4 }, { -962, 10, -4 }, { 3089, 10, -4 }, { 4038, 10, -4 }, { 12086, 10, -4 }, { 4038, 10, -4 }, { -4281, 10, -4 }, { -12941, 10, -4 }, { 9793, 10, -4 }, { 12218, 10, -4 }, { 9038, 10, -4 }, { -962, 10, -4 }, { 17949, 10, -4 }, { 21601, 10, -4 }, { -17528, 10, -4 }, { -4281, 10, -4 }, { -21601, 10, -4 }, { -13514, 10, -4 }, { 14038, 10, -4 }, { -5962, 10, -4 }, { -12941, 10, -4 }, { -21601, 10, -4 }, { 9038, 10, -4 }, { -962, 10, -4 }, { -4336, 10, -4 }, { 8023, 10, -4 }, { -1951, 10, -4 }, { 5193, 10, -4 }, { 1395, 10, -3 }, { 14394, 10, -4 }, { 14749, 10, -4 }, { 17877, 10, -4 }, { 9686, 10, -4 }, { 12927, 10, -4 }, { 21585, 10, -4 }, { 22971, 10, -4 }, { 23507, 10, -4 }, { 27501, 10, -4 }, { 19696, 10, -4 }, { -12913, 10, -4 }, { -21668, 10, -4 }, { -22142, 10, -4 }, { 1088, 10, -4 }, { -26971, 10, -4 }, { -1544, 10, -3 }, { -19408, 10, -4 }, { -11588, 10, -4 }, { 20238, 10, -4 }, { -12162, 10, -4 }, { -12941, 10, -4 }, { -26971, 10, -4 }, { 12138, 10, -4 }, { -4062, 10, -4 } }, style { annotation { wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 3, 8, 8, 9, 12, 12, 13, 17, 18, 20, 21, 22, 24 }, aid2 { 5, 9, 17, 18, 13, 20, 21, 22, 23, 24, 25, 23, 25 } } } } } }, 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 { 558, 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 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 2 }, { 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 '00000371E07B00000000000000000000000000000001620000003060 00000000000058014000001C00000000000E28C1180432C083000000A003246244008200002102 00088800386488082022C09191842008608000C8C8071080C00F80000000000200000000000000 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 "1,3,3-trimethyl-2-[(1,3,3-trimethylindolin-2-yl)methyl]ind ol-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 "1,3,3-trimethyl-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]i ndol-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 "1,3,3-trimethyl-2-[(1,3,3-trimethyl-2H-indol-2-yl)m ethyl]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 "1,3,3-trimethyl-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]i ndol-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 "1,3,3-trimethyl-2-[(1,3,3-trimethyl-2H-indol-2-yl)methyl]i ndol-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 "1,3,3-trimethyl-2-[(1,3,3-trimethylindolin-2-yl)methyl]ind ol-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/C23H29N2/c1-22(2)16-11-7-9-13-18(16)24(5)20(22)15 -21-23(3,4)17-12-8-10-14-19(17)25(21)6/h7-14,20H,15H2,1-6H3/q+1" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "MZPGFEYHUDUYFL-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 { 49, 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 "333.233073934" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C23H29N2+" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "333.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C(N(C2=CC=CC=C21)C)CC3=[N+](C4=CC=CC=C4C3(C)C)C)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1(C(N(C2=CC=CC=C21)C)CC3=[N+](C4=CC=CC=C4C3(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 "2021.05.07" }, 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 "333.233073934" } }, count { heavy-atom 25, atom-chiral 1, atom-chiral-def 0, atom-chiral-undef 1, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }