PC-Compounds ::= { { id { id cid 70135332 }, 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 { i, i, 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, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 6, 7, 8, 8, 9, 9, 9, 10, 11, 12, 12, 12, 12, 14, 14, 14, 15, 15, 15, 16, 16, 16, 17, 17, 19, 19, 20, 21, 22, 22, 22, 23, 24, 25, 25, 25, 26, 26, 26, 27, 27, 28, 28, 28, 29, 30, 31, 32 }, aid2 { 29, 30, 21, 23, 13, 18, 20, 22, 18, 27, 54, 10, 17, 18, 13, 33, 13, 14, 15, 16, 34, 35, 36, 37, 38, 39, 40, 41, 42, 19, 21, 20, 43, 23, 24, 25, 26, 44, 24, 45, 46, 47, 48, 49, 50, 51, 29, 30, 31, 32, 33, 31, 32, 52, 53 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, single, double, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, 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, 53, 54 }, conformers { { x { { 118635, 10, -4 }, { 83994, 10, -4 }, { 6663, 10, -4 }, { 23984, 10, -4 }, { 28984, 10, -4 }, { 41304, 10, -4 }, { 41585, 10, -4 }, { 101315, 10, -4 }, { 23984, 10, -4 }, { 15894, 10, -4 }, { 101315, 10, -4 }, { 13106, 10, -4 }, { 18984, 10, -4 }, { 7228, 10, -4 }, { 21196, 10, -4 }, { 5016, 10, -4 }, { 23984, 10, -4 }, { 32074, 10, -4 }, { 32644, 10, -4 }, { 32644, 10, -4 }, { 15324, 10, -4 }, { 49965, 10, -4 }, { 23984, 10, -4 }, { 15324, 10, -4 }, { 58625, 10, -4 }, { 49965, 10, -4 }, { 101315, 10, -4 }, { 101315, 10, -4 }, { 109975, 10, -4 }, { 92655, 10, -4 }, { 109975, 10, -4 }, { 92655, 10, -4 }, { 101315, 10, -4 }, { 12244, 10, -4 }, { 3584, 10, -4 }, { 2212, 10, -4 }, { 2484, 10, -3 }, { 26212, 10, -4 }, { 17552, 10, -4 }, { 1372, 10, -4 }, { 0, 10, 0 }, { 866, 10, -3 }, { 38014, 10, -4 }, { 44595, 10, -4 }, { 9954, 10, -4 }, { 55525, 10, -4 }, { 63994, 10, -4 }, { 61725, 10, -4 }, { 56165, 10, -4 }, { 49965, 10, -4 }, { 43765, 10, -4 }, { 115344, 10, -4 }, { 87285, 10, -4 }, { 106684, 10, -4 } }, y { { 51742, 10, -4 }, { 51742, 10, -4 }, { 3, 10, 0 }, { 0, 10, 0 }, { 55388, 10, -4 }, { 1, 10, 0 }, { 42788, 10, -4 }, { 61742, 10, -4 }, { 4, 10, 0 }, { 45878, 10, -4 }, { 11742, 10, -4 }, { 63479, 10, -4 }, { 55388, 10, -4 }, { 71569, 10, -4 }, { 69356, 10, -4 }, { 57601, 10, -4 }, { 3, 10, 0 }, { 45878, 10, -4 }, { 25, 10, -1 }, { 15, 10, -1 }, { 25, 10, -1 }, { 15, 10, -1 }, { 1, 10, 0 }, { 15, 10, -1 }, { 1, 10, 0 }, { 25, 10, -1 }, { 51742, 10, -4 }, { 31742, 10, -4 }, { 46742, 10, -4 }, { 46742, 10, -4 }, { 36742, 10, -4 }, { 36742, 10, -4 }, { 21742, 10, -4 }, { 75213, 10, -4 }, { 76585, 10, -4 }, { 67924, 10, -4 }, { 6434, 10, -3 }, { 73001, 10, -4 }, { 74372, 10, -4 }, { 62617, 10, -4 }, { 53956, 10, -4 }, { 52585, 10, -4 }, { 281, 10, -2 }, { 181, 10, -2 }, { 119, 10, -2 }, { 4631, 10, -4 }, { 69, 10, -2 }, { 15369, 10, -4 }, { 25, 10, -1 }, { 312, 10, -2 }, { 25, 10, -1 }, { 33642, 10, -4 }, { 33642, 10, -4 }, { 64842, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 5, 5, 9, 9, 10, 17, 17, 19, 20, 21, 23, 27, 27, 28, 28, 29, 30 }, aid2 { 13, 18, 10, 18, 13, 19, 21, 20, 23, 24, 24, 29, 30, 31, 32, 31, 32 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 638, 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 6 }, { 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 1 }, { 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 4 }, { 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 '00000371E07B38000603000000000000000000000001000000003060 00000000000000014000001E02280800000E1EA3982232CE82000600B80624625800B20C002127 40128800266F880CA623C7B39BCE7828E6CC1948F80F90D0030E20204002008008104040800401 001020000000000000'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 "5-tert-butyl-3-(2,4-dichloro-5-isopropoxy-phenyl)-1,3,4-ox adiazol-2-one;4-hydroxy-3,5-diiodo-benzonitrile" }, { 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 "5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4 -oxadiazol-2-one;4-hydroxy-3,5-diiodobenzonitrile" }, { 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 "5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl )-1,3,4-oxadiazol-2-one;4-hydroxy-3,5-diiodobenzonitrile" }, { 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 "5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4 -oxadiazol-2-one;4-hydroxy-3,5-diiodobenzonitrile" }, { 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 "3-[2,4-bis(chloranyl)-5-propan-2-yloxy-phenyl]-5-tert-buty l-1,3,4-oxadiazol-2-one;3,5-bis(iodanyl)-4-oxidanyl-benzenecarbonitrile" }, { 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 "5-tert-butyl-3-(2,4-dichloro-5-isopropoxy-phenyl)-1,3,4-ox adiazol-2-one;4-hydroxy-3,5-diiodo-benzonitrile" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C15H18Cl2N2O3.C7H3I2NO/c1-8(2)21-12-7-11(9(16)6-1 0(12)17)19-14(20)22-13(18-19)15(3,4)5;8-5-1-4(3-10)2-6(9)7(5)11/h6-8H,1-5H3;1- 2,11H" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "QXJSOCAZUNYDSK-UHFFFAOYSA-N" }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "714.89986" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C22H21Cl2I2N3O4" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "716.1" }, { 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)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)Cl.C1=C(C=C (C(=C1I)O)I)C#N" }, { 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)OC1=C(C=C(C(=C1)N2C(=O)OC(=N2)C(C)(C)C)Cl)Cl.C1=C(C=C (C(=C1I)O)I)C#N" }, { 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 { 952, 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 "714.89986" } }, count { heavy-atom 33, 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 } } }