PC-Compounds ::= { { id { id cid 10127622 }, 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 }, element { br, cl, f, o, o, o, n, n, 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, h } }, bonds { aid1 { 1, 2, 3, 4, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 17, 18, 18, 18, 20, 20, 21, 22, 22, 23, 23, 24, 24, 26, 26, 26, 27, 27 }, aid2 { 25, 21, 16, 10, 26, 19, 27, 42, 11, 17, 18, 13, 20, 29, 12, 17, 19, 35, 12, 15, 16, 14, 16, 15, 19, 28, 30, 31, 32, 33, 21, 22, 23, 24, 34, 25, 36, 25, 37, 27, 38, 39, 40, 41 }, order { single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, single, double, single, single, single, double, double, single, single, single, single, single, single, double, single, single, double, single, double, 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 }, conformers { { x { { 4269, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 3403, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 78133, 10, -4 }, { 4269, 10, -3 }, { 78133, 10, -4 }, { 4269, 10, -3 }, { 68671, 10, -4 }, { 68671, 10, -4 }, { 5135, 10, -3 }, { 5135, 10, -3 }, { 6001, 10, -3 }, { 6001, 10, -3 }, { 83969, 10, -4 }, { 8124, 10, -3 }, { 4269, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 3403, 10, -3 }, { 5135, 10, -3 }, { 4269, 10, -3 }, { 3403, 10, -3 }, { 25369, 10, -4 }, { 6001, 10, -3 }, { 3732, 10, -3 }, { 90169, 10, -4 }, { 75346, 10, -4 }, { 83166, 10, -4 }, { 87133, 10, -4 }, { 5672, 10, -3 }, { 48059, 10, -4 }, { 2866, 10, -3 }, { 5672, 10, -3 }, { 3615, 10, -3 }, { 40135, 10, -4 }, { 23249, 10, -4 }, { 19264, 10, -4 }, { 2, 10, 0 } }, y { { 5155, 10, -3 }, { 2155, 10, -3 }, { 2155, 10, -3 }, { -2345, 10, -3 }, { -345, 10, -3 }, { -4845, 10, -3 }, { -6497, 10, -4 }, { 1155, 10, -3 }, { 9597, 10, -4 }, { -1845, 10, -3 }, { -345, 10, -3 }, { 655, 10, -3 }, { 655, 10, -3 }, { -345, 10, -3 }, { -845, 10, -3 }, { 1155, 10, -3 }, { 155, 10, -3 }, { -16002, 10, -4 }, { -845, 10, -3 }, { 2155, 10, -3 }, { 2655, 10, -3 }, { 2655, 10, -3 }, { 3655, 10, -3 }, { 3655, 10, -3 }, { 4155, 10, -3 }, { -3345, 10, -3 }, { -3845, 10, -3 }, { -1465, 10, -3 }, { 845, 10, -3 }, { 155, 10, -3 }, { -17929, 10, -4 }, { -21896, 10, -4 }, { -14076, 10, -4 }, { 2345, 10, -3 }, { -2155, 10, -3 }, { 3965, 10, -3 }, { 3965, 10, -3 }, { -39276, 10, -4 }, { -32373, 10, -4 }, { -32624, 10, -4 }, { -39527, 10, -4 }, { -5155, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 7, 7, 9, 9, 11, 11, 12, 13, 13, 14, 20, 20, 21, 22, 23, 24 }, aid2 { 11, 17, 12, 17, 12, 15, 16, 14, 16, 15, 21, 22, 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 { 523, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, value ival 3 }, { 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 '00000371C07BB1000410000000000000000000000001600000003060 0000000000005801F400001F0254080001AC0AA19E2E37D0B7DC1200A8032573740082802D3517 A429D8213876F88978FAC1DFD1D42588689002C9CBF71C89009E0800A040044200301001408008 840060000000000000'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 "6-(4-bromo-2-chloro-anilino)-7-fluoro-N-(2-hydroxyethoxy)- 3-methyl-benzimidazole-5-carboxamide" }, { 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 "6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3 -methyl-5-benzimidazolecarboxamide" }, { 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 "6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyet hoxy)-3-methylbenzimidazole-5-carboxamide" }, { 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 "6-(4-bromo-2-chloroanilino)-7-fluoro-N-(2-hydroxyethoxy)-3 -methylbenzimidazole-5-carboxamide" }, { 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 "6-[(4-bromanyl-2-chloranyl-phenyl)amino]-7-fluoranyl-N-(2- hydroxyethyloxy)-3-methyl-benzimidazole-5-carboxamide" }, { 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 "6-(4-bromo-2-chloro-anilino)-7-fluoro-N-(2-hydroxyethoxy)- 3-methyl-benzimidazole-5-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C17H15BrClFN4O3/c1-24-8-21-16-13(24)7-10(17(26)23 -27-5-4-25)15(14(16)20)22-12-3-2-9(18)6-11(12)19/h2-3,6-8,22,25H,4-5H2,1H3,(H, 23,26)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "CYOHGALHFOKKQC-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 { 36, 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 "456.00001" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H15BrClFN4O3" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "457.7" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "CN1C=NC2=C1C=C(C(=C2F)NC3=C(C=C(C=C3)Br)Cl)C(=O)NOCCO" }, { 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 { 884, 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 "456.00001" } }, 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 1, tautomers -1 } } }