PC-Compounds ::= { { id { id cid 6918454 }, 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 }, element { i, cl, f, f, o, o, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 4, 5, 5, 6, 7, 7, 8, 8, 8, 9, 9, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 14, 14, 15, 16, 16, 17, 18, 18, 19, 19, 21, 22, 22, 23, 23, 24, 24 }, aid2 { 25, 21, 17, 20, 7, 12, 13, 13, 33, 15, 18, 35, 10, 11, 12, 26, 11, 27, 28, 29, 30, 31, 32, 14, 15, 16, 17, 19, 34, 20, 21, 22, 20, 36, 23, 24, 37, 25, 38, 25, 39 }, order { single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, double, single, double, double, single, single, single, single, double, single, double, 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 }, conformers { { x { { 94282, 10, -4 }, { 59641, 10, -4 }, { 76962, 10, -4 }, { 76962, 10, -4 }, { 3366, 10, -3 }, { 4232, 10, -3 }, { 3366, 10, -3 }, { 59641, 10, -4 }, { 25, 10, -1 }, { 2, 10, 0 }, { 3, 10, 0 }, { 25, 10, -1 }, { 4232, 10, -3 }, { 50981, 10, -4 }, { 59641, 10, -4 }, { 50981, 10, -4 }, { 68301, 10, -4 }, { 68301, 10, -4 }, { 59641, 10, -4 }, { 68301, 10, -4 }, { 68301, 10, -4 }, { 76962, 10, -4 }, { 76962, 10, -4 }, { 85622, 10, -4 }, { 85622, 10, -4 }, { 30989, 10, -4 }, { 14174, 10, -4 }, { 18923, 10, -4 }, { 31077, 10, -4 }, { 35826, 10, -4 }, { 2288, 10, -3 }, { 18894, 10, -4 }, { 28291, 10, -4 }, { 45611, 10, -4 }, { 54272, 10, -4 }, { 59641, 10, -4 }, { 76962, 10, -4 }, { 76962, 10, -4 }, { 90991, 10, -4 } }, y { { 3433, 10, -3 }, { 3433, 10, -3 }, { 433, 10, -3 }, { -1567, 10, -3 }, { -1067, 10, -3 }, { 1433, 10, -3 }, { -67, 10, -3 }, { 1433, 10, -3 }, { -2567, 10, -3 }, { -3433, 10, -3 }, { -3433, 10, -3 }, { -1567, 10, -3 }, { 433, 10, -3 }, { -67, 10, -3 }, { 433, 10, -3 }, { -1067, 10, -3 }, { -67, 10, -3 }, { 1933, 10, -3 }, { -1567, 10, -3 }, { -1067, 10, -3 }, { 2933, 10, -3 }, { 1433, 10, -3 }, { 3433, 10, -3 }, { 1933, 10, -3 }, { 2933, 10, -3 }, { -24065, 10, -4 }, { -3221, 10, -3 }, { -40436, 10, -4 }, { -40436, 10, -4 }, { -3221, 10, -3 }, { -9844, 10, -4 }, { -16746, 10, -4 }, { 243, 10, -3 }, { -1377, 10, -3 }, { 1743, 10, -3 }, { -2187, 10, -3 }, { 813, 10, -3 }, { 4053, 10, -3 }, { 1623, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 14, 14, 15, 16, 17, 18, 18, 19, 21, 22, 23, 24 }, aid2 { 15, 16, 17, 19, 20, 21, 22, 20, 23, 24, 25, 25 } } } } } }, 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 { 472, 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 2 }, { 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 '00000371C07B31800402000000000000000018000000000000003060 00000000000000014000001F02340000000D0AA3982A30C082D000008802255250008200002507 002888010066C808207AC1D791C42188649000C8C9C71888008E00000000000200100000000000 040020000000000000'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 "2-(2-chloro-4-iodo-anilino)-N-(cyclopropylmethoxy)-3,4-dif luoro-benzamide" }, { 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 "2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difl uorobenzamide" }, { 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 "2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3 ,4-difluorobenzamide" }, { 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 "2-(2-chloro-4-iodoanilino)-N-(cyclopropylmethoxy)-3,4-difl uorobenzamide" }, { 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 "2-[(2-chloranyl-4-iodanyl-phenyl)amino]-N-(cyclopropylmeth oxy)-3,4-bis(fluoranyl)benzamide" }, { 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 "2-(2-chloro-4-iodo-anilino)-N-(cyclopropylmethoxy)-3,4-dif luoro-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H14ClF2IN2O2/c18-12-7-10(21)3-6-14(12)22-16-11 (4-5-13(19)15(16)20)17(24)23-25-8-9-1-2-9/h3-7,9,22H,1-2,8H2,(H,23,24)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "GFMMXOIFOQCCGU-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 { 56, 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 "477.97566" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H14ClF2IN2O2" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "478.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC1CONC(=O)C2=C(C(=C(C=C2)F)F)NC3=C(C=C(C=C3)I)Cl" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CC1CONC(=O)C2=C(C(=C(C=C2)F)F)NC3=C(C=C(C=C3)I)Cl" }, { urn { label "Topological", name "Polar Surface Area", datatype double, implementation "E_TPSA", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value fval { 504, 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 "477.97566" } }, count { heavy-atom 25, 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 } } }