PC-Compounds ::= { { id { id cid 50920729 }, 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 }, element { in, cl, cl, cl, 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 }, charge { { aid 9, value -1 } } }, bonds { aid1 { 1, 1, 1, 5, 5, 5, 6, 6, 6, 7, 7, 8, 8, 9, 10, 10, 11, 11, 12, 12, 13, 13, 14, 14, 15, 16, 16, 16, 17, 17, 17, 18, 19, 20, 21, 22, 22, 22, 23, 23, 23, 24, 24, 24, 25, 25, 25, 26, 26, 26, 27, 27, 27 }, aid2 { 2, 3, 4, 7, 9, 14, 8, 9, 15, 10, 12, 11, 13, 28, 18, 22, 19, 23, 20, 24, 21, 25, 15, 29, 30, 18, 20, 26, 19, 21, 27, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, double, single, double, single, single, double, 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, 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, 50, 51, 52 }, conformers { { x { { 84877, 10, -4 }, { 93538, 10, -4 }, { 76217, 10, -4 }, { 84877, 10, -4 }, { 28527, 10, -4 }, { 33527, 10, -4 }, { 22649, 10, -4 }, { 33527, 10, -4 }, { 25437, 10, -4 }, { 26717, 10, -4 }, { 24867, 10, -4 }, { 12704, 10, -4 }, { 42188, 10, -4 }, { 38527, 10, -4 }, { 41617, 10, -4 }, { 10894, 10, -4 }, { 33527, 10, -4 }, { 20839, 10, -4 }, { 24867, 10, -4 }, { 6826, 10, -4 }, { 42188, 10, -4 }, { 36662, 10, -4 }, { 16207, 10, -4 }, { 8637, 10, -4 }, { 50848, 10, -4 }, { 5016, 10, -4 }, { 33527, 10, -4 }, { 19541, 10, -4 }, { 42172, 10, -4 }, { 47514, 10, -4 }, { 23361, 10, -4 }, { 19498, 10, -4 }, { 66, 10, -3 }, { 47557, 10, -4 }, { 3731, 10, -3 }, { 42828, 10, -4 }, { 36014, 10, -4 }, { 19307, 10, -4 }, { 10838, 10, -4 }, { 13107, 10, -4 }, { 2973, 10, -4 }, { 6115, 10, -4 }, { 14301, 10, -4 }, { 53948, 10, -4 }, { 56217, 10, -4 }, { 47748, 10, -4 }, { 10032, 10, -4 }, { 1372, 10, -4 }, { 0, 10, 0 }, { 27327, 10, -4 }, { 33527, 10, -4 }, { 39727, 10, -4 } }, y { { 51982, 10, -4 }, { 56982, 10, -4 }, { 56982, 10, -4 }, { 41982, 10, -4 }, { 61588, 10, -4 }, { 462, 10, -2 }, { 69679, 10, -4 }, { 362, 10, -2 }, { 52078, 10, -4 }, { 78814, 10, -4 }, { 312, 10, -2 }, { 68633, 10, -4 }, { 312, 10, -2 }, { 61588, 10, -4 }, { 52078, 10, -4 }, { 85859, 10, -4 }, { 162, 10, -2 }, { 86904, 10, -4 }, { 212, 10, -2 }, { 76724, 10, -4 }, { 212, 10, -2 }, { 79859, 10, -4 }, { 362, 10, -2 }, { 59498, 10, -4 }, { 362, 10, -2 }, { 93949, 10, -4 }, { 62, 10, -2 }, { 50162, 10, -4 }, { 66604, 10, -4 }, { 50162, 10, -4 }, { 92568, 10, -4 }, { 181, 10, -2 }, { 76075, 10, -4 }, { 181, 10, -2 }, { 73693, 10, -4 }, { 80507, 10, -4 }, { 86025, 10, -4 }, { 41569, 10, -4 }, { 393, 10, -2 }, { 30831, 10, -4 }, { 6202, 10, -3 }, { 53834, 10, -4 }, { 56976, 10, -4 }, { 30831, 10, -4 }, { 393, 10, -2 }, { 41569, 10, -4 }, { 97593, 10, -4 }, { 98965, 10, -4 }, { 90305, 10, -4 }, { 62, 10, -2 }, { 0, 10, 0 }, { 62, 10, -2 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 8, 8, 10, 11, 12, 13, 16, 16, 17, 17 }, aid2 { 10, 12, 11, 13, 18, 19, 20, 21, 18, 20, 19, 21 } } } } } }, charge -1, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.01.31" }, 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 { 378, 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 3 }, { 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 '00000371E07B00000600000000010000000000000001000000003060 00000000000000014000001C00000000000C08C1180433C0830000008002244640008200002102 00088800084488882022C0919184200868800248C8271080400E08000200000200001000040000 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-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloro indigane" }, { 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-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloro indigane" }, { 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-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;tr ichloroindigane" }, { 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-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;trichloro indigane" }, { 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-bis(2,4,6-trimethylphenyl)-2H-imidazol-2-ide;tris(chlo ranyl)indigane" }, { 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-dimesityl-4-imidazolin-2-ide;trichloroindigane" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C21H25N2.3ClH.In/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;;;;/h7-13H,1-6H3;3*1H;/q-1;;;;+3/p-3" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "JPRCNULKPFRHNO-UHFFFAOYSA-K" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "525.012211" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C21H25Cl3InN2-" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "526.6" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C(=C1)C)N2[CH-]N(C=C2)C3=C(C=C(C=C3C)C)C)C.Cl[In ](Cl)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=CC(=C(C(=C1)C)N2[CH-]N(C=C2)C3=C(C=C(C=C3C)C)C)C.Cl[In ](Cl)Cl" }, { 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 { 65, 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 "525.012211" } }, count { heavy-atom 27, 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 2, tautomers -1 } } }