PC-Compounds ::= { { id { id cid 68553 }, 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 }, element { cl, cl, cl, cl, o, o, o, o, n, n, n, 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 }, charge { { aid 7, value -1 }, { aid 11, value 1 } } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 9, 9, 9, 10, 10, 12, 12, 12, 13, 13, 14, 14, 15, 15, 15, 16, 17, 17, 18, 18, 19, 19, 20, 21, 21, 22, 22, 24, 25, 26, 26, 27, 27, 28, 28 }, aid2 { 16, 23, 25, 29, 12, 15, 11, 44, 11, 11, 13, 19, 20, 20, 24, 13, 14, 30, 31, 32, 16, 17, 18, 33, 34, 21, 22, 35, 25, 26, 24, 36, 37, 23, 38, 23, 39, 40, 27, 28, 41, 29, 42, 29, 43 }, order { single, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, single, single, single, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, single, single, single, single, single, double, single, double, single, single, single } }, stereo { tetrahedral { center 12, above 5, top 13, bottom 14, below 30, 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 }, conformers { { x { { 68671, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 4269, 10, -3 }, { 77331, 10, -4 }, { 1732, 10, -3 }, { 0, 10, 0 }, { 866, 10, -3 }, { 94651, 10, -4 }, { 89651, 10, -4 }, { 866, 10, -3 }, { 85991, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 77331, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 68671, 10, -4 }, { 102742, 10, -4 }, { 86561, 10, -4 }, { 77331, 10, -4 }, { 94651, 10, -4 }, { 85991, 10, -4 }, { 99651, 10, -4 }, { 68671, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 80622, 10, -4 }, { 96772, 10, -4 }, { 100757, 10, -4 }, { 83437, 10, -4 }, { 79451, 10, -4 }, { 100021, 10, -4 }, { 108638, 10, -4 }, { 80665, 10, -4 }, { 71962, 10, -4 }, { 100021, 10, -4 }, { 103296, 10, -4 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 45981, 10, -4 }, { 2269, 10, -3 } }, y { { 3, 10, 0 }, { 0, 10, 0 }, { 75, 10, -1 }, { 75, 10, -1 }, { 45, 10, -1 }, { 481, 10, -2 }, { 481, 10, -2 }, { 331, 10, -2 }, { 55, 10, -1 }, { 70388, 10, -4 }, { 431, 10, -2 }, { 4, 10, 0 }, { 45, 10, -1 }, { 3, 10, 0 }, { 55, 10, -1 }, { 25, 10, -1 }, { 25, 10, -1 }, { 6, 10, 0 }, { 60878, 10, -4 }, { 60878, 10, -4 }, { 15, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 70388, 10, -4 }, { 7, 10, 0 }, { 55, 10, -1 }, { 75, 10, -1 }, { 6, 10, 0 }, { 7, 10, 0 }, { 369, 10, -2 }, { 39174, 10, -4 }, { 46077, 10, -4 }, { 53923, 10, -4 }, { 60826, 10, -4 }, { 281, 10, -2 }, { 58962, 10, -4 }, { 58962, 10, -4 }, { 119, 10, -2 }, { 119, 10, -2 }, { 75404, 10, -4 }, { 488, 10, -2 }, { 812, 10, -2 }, { 569, 10, -2 }, { 45, 10, -1 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, wavy, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 9, 9, 10, 10, 12, 14, 14, 16, 17, 18, 18, 19, 21, 22, 25, 26, 27, 28 }, aid2 { 19, 20, 20, 24, 13, 16, 17, 21, 22, 25, 26, 24, 23, 23, 27, 28, 29, 29 } } } } } }, 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 { 441, 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 5 }, { 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 1 }, { 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 6 }, { 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 '00000371C07B38000700000000000000000000000001600000003060 0000000000000001D000001E02040800000C16E19A263D90970C5400A1023067650002802D3117 A009C800183A888A6E2281BB199730002CC00398A82790C0A00E04000000008100000800000001 020000000000000000'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-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]e thyl]imidazole;nitric acid" }, { 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-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]e thyl]imidazole;nitric acid" }, { 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-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]e thyl]imidazole;nitric acid" }, { 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-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]e thyl]imidazole;nitric acid" }, { 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-[2-(2,4-dichlorophenyl)-2-[(2,4-dichlorophenyl)methoxy]e thyl]imidazole;nitric acid" }, { 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-[2-(2,4-dichlorobenzyl)oxy-2-(2,4-dichlorophenyl)ethyl]i midazole;nitric acid" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C18H14Cl4N2O.HNO3/c19-13-2-1-12(16(21)7-13)10-25- 18(9-24-6-5-23-11-24)15-4-3-14(20)8-17(15)22;2-1(3)4/h1-8,11,18H,9-10H2;(H,2,3 ,4)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "MCCACAIVAXEFAL-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "478.978717" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C18H15Cl4N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "479.1" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+] (=O)(O)[O-]" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1=CC(=C(C=C1Cl)Cl)COC(CN2C=CN=C2)C3=C(C=C(C=C3)Cl)Cl.[N+] (=O)(O)[O-]" }, { 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 { 931, 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 "476.981667" } }, count { heavy-atom 29, 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 2, tautomers 1 } } }