PC-Compounds ::= { { id { id cid 11228257 }, 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 }, element { n, n, 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 }, charge { { aid 1, value 1 }, { aid 7, value -1 } } }, bonds { aid1 { 1, 1, 1, 2, 2, 2, 3, 3, 3, 4, 4, 5, 5, 6, 6, 8, 8, 9, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 15, 16, 17, 18, 18, 18, 19, 19, 19, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 23 }, aid2 { 3, 5, 7, 4, 6, 7, 4, 24, 25, 26, 27, 8, 9, 10, 11, 12, 18, 13, 19, 14, 20, 15, 21, 16, 28, 16, 29, 17, 30, 17, 31, 22, 23, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49 }, order { single, single, double, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, 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, single, single } }, 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 }, conformers { { x { { 3732, 10, -3 }, { 4232, 10, -3 }, { 2923, 10, -3 }, { 3232, 10, -3 }, { 3732, 10, -3 }, { 48198, 10, -4 }, { 45411, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 58144, 10, -4 }, { 44131, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 64021, 10, -4 }, { 50009, 10, -4 }, { 3732, 10, -3 }, { 59954, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 62211, 10, -4 }, { 34186, 10, -4 }, { 3732, 10, -3 }, { 65832, 10, -4 }, { 23566, 10, -4 }, { 2613, 10, -3 }, { 32969, 10, -4 }, { 26256, 10, -4 }, { 23291, 10, -4 }, { 5135, 10, -3 }, { 70188, 10, -4 }, { 47487, 10, -4 }, { 231, 10, -2 }, { 14631, 10, -4 }, { 169, 10, -2 }, { 57741, 10, -4 }, { 6001, 10, -3 }, { 51541, 10, -4 }, { 56547, 10, -4 }, { 64733, 10, -4 }, { 67875, 10, -4 }, { 34834, 10, -4 }, { 2802, 10, -3 }, { 33538, 10, -4 }, { 3112, 10, -3 }, { 3732, 10, -3 }, { 4352, 10, -3 }, { 70848, 10, -4 }, { 69476, 10, -4 }, { 60816, 10, -4 } }, y { { -3875, 10, -4 }, { 11514, 10, -4 }, { 2003, 10, -4 }, { 11514, 10, -4 }, { -13874, 10, -4 }, { 19604, 10, -4 }, { 2003, 10, -4 }, { -18874, 10, -4 }, { -18874, 10, -4 }, { 18559, 10, -4 }, { 28739, 10, -4 }, { -28874, 10, -4 }, { -28874, 10, -4 }, { 26649, 10, -4 }, { 3683, 10, -3 }, { -33874, 10, -4 }, { 35784, 10, -4 }, { -13874, 10, -4 }, { -13874, 10, -4 }, { 9423, 10, -4 }, { 29785, 10, -4 }, { -43874, 10, -4 }, { 43874, 10, -4 }, { 4525, 10, -4 }, { -3366, 10, -4 }, { 1768, 10, -3 }, { 12803, 10, -4 }, { -31974, 10, -4 }, { -31974, 10, -4 }, { 26001, 10, -4 }, { 42494, 10, -4 }, { -8505, 10, -4 }, { -10774, 10, -4 }, { -19244, 10, -4 }, { -19244, 10, -4 }, { -10774, 10, -4 }, { -8505, 10, -4 }, { 6902, 10, -4 }, { 3759, 10, -4 }, { 11945, 10, -4 }, { 35951, 10, -4 }, { 30433, 10, -4 }, { 23619, 10, -4 }, { -43874, 10, -4 }, { -50075, 10, -4 }, { -43874, 10, -4 }, { 4023, 10, -3 }, { 4889, 10, -3 }, { 47519, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 6, 6, 8, 9, 10, 11, 12, 13, 14, 15 }, aid2 { 8, 9, 10, 11, 12, 13, 14, 15, 16, 16, 17, 17 } } } } } }, charge 0, 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 { 379, 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 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 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 "2021.10.14" }, value binary '00000371E07B00000000000000000000000000000001000000003060 00000000000000014000001C00000000000C08C1180433C083000000A002244264008200012100 00018800084488886022C09991942008688002C8C8271080400E08000200000200001000040000 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-bis(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-i um-2-ide" }, { 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-bis(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-i um-2-ide" }, { 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-bis(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imida zol-1-ium-2-ide" }, { 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-bis(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-i um-2-ide" }, { 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-bis(2,4,6-trimethylphenyl)-4,5-dihydro-2H-imidazol-1-i um-2-ide" }, { 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-dimesityl-2-imidazolin-1-ium-2-ide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C21H26N2/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13- 22)21-18(5)11-15(2)12-19(21)6/h9-12H,7-8H2,1-6H3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "LSMWOQFDLBIYPM-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 { 53, 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 "306.209598838" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C21H26N2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "306.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CC1=CC(=C(C(=C1)C)N2CC[N+](=[C-]2)C3=C(C=C(C=C3C)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=CC(=C(C(=C1)C)N2CC[N+](=[C-]2)C3=C(C=C(C=C3C)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 { 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 "306.209598838" } }, count { heavy-atom 23, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers -1 } } }