PC-Compounds ::= { { id { id cid 55386683 }, 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 }, element { br, s, f, o, n, n, 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 } }, bonds { aid1 { 1, 2, 2, 3, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 16, 17, 17, 18, 19, 19, 20, 20, 21, 21 }, aid2 { 18, 12, 14, 22, 16, 14, 16, 31, 15, 8, 9, 23, 24, 10, 25, 26, 11, 27, 28, 12, 29, 30, 12, 13, 14, 15, 17, 18, 19, 20, 21, 32, 22, 33, 22, 34 }, order { single, single, single, single, double, single, single, single, triple, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, 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 }, conformers { { x { { 77619, 10, -4 }, { 46783, 10, -4 }, { 107619, 10, -4 }, { 62619, 10, -4 }, { 62619, 10, -4 }, { 52996, 10, -4 }, { 2, 10, 0 }, { 2, 10, 0 }, { 2866, 10, -3 }, { 2866, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 46783, 10, -4 }, { 52619, 10, -4 }, { 49889, 10, -4 }, { 67619, 10, -4 }, { 77619, 10, -4 }, { 82619, 10, -4 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 1788, 10, -3 }, { 13894, 10, -4 }, { 13894, 10, -4 }, { 1788, 10, -3 }, { 32646, 10, -4 }, { 24675, 10, -4 }, { 24675, 10, -4 }, { 32646, 10, -4 }, { 65719, 10, -4 }, { 79519, 10, -4 }, { 95719, 10, -4 }, { 95719, 10, -4 } }, y { { -26519, 10, -4 }, { -8586, 10, -4 }, { -9199, 10, -4 }, { -17859, 10, -4 }, { -538, 10, -4 }, { 26519, 10, -4 }, { 4462, 10, -4 }, { -5538, 10, -4 }, { 9462, 10, -4 }, { -10538, 10, -4 }, { 4462, 10, -4 }, { -5538, 10, -4 }, { 7509, 10, -4 }, { -538, 10, -4 }, { 17014, 10, -4 }, { -9199, 10, -4 }, { -9199, 10, -4 }, { -17859, 10, -4 }, { -538, 10, -4 }, { -17859, 10, -4 }, { -538, 10, -4 }, { -9199, 10, -4 }, { 10288, 10, -4 }, { 3385, 10, -4 }, { -4462, 10, -4 }, { -11365, 10, -4 }, { 14211, 10, -4 }, { 14211, 10, -4 }, { -15288, 10, -4 }, { -15288, 10, -4 }, { 4831, 10, -4 }, { 4831, 10, -4 }, { -23228, 10, -4 }, { 4831, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 2, 2, 11, 11, 13, 17, 17, 18, 19, 20, 21 }, aid2 { 12, 14, 12, 13, 14, 18, 19, 20, 21, 22, 22 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2011.09.13" }, 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 { 482, 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 4 }, { 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 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 '00000371C07B21004010000000000000000000000001200000003060 0000000000004801C000001F0450000001AC0081D808308182C000089C0621525000A300806508 1D0888110044E808A032E09591842108608400E8CB9F1888C08E80000000000080000000000000 090000000000000000'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 "2-bromo-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4 -fluoro-benzamide" }, { 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 "2-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl )-4-fluorobenzamide" }, { 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 "2-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothioph en-2-yl)-4-fluorobenzamide" }, { 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 "2-bromo-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl )-4-fluorobenzamide" }, { 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 "2-bromanyl-N-(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2 -yl)-4-fluoranyl-benzamide" }, { 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 "2-bromo-N-(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)-4 -fluoro-benzamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C16H12BrFN2OS/c17-13-7-9(18)5-6-11(13)15(21)20-16 -12(8-19)10-3-1-2-4-14(10)22-16/h5-7H,1-4H2,(H,20,21)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "KXKIIBIWXXBVCO-UHFFFAOYSA-N" }, { urn { label "Log P", name "XLogP3-AA", datatype double, version "3.0", source "sioc-ccbg.ac.cn", release "2021.05.07" }, value fval { 51, 10, -1 } }, { urn { label "Mass", name "Exact", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "377.98377" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C16H12BrFN2OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "379.2" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1CCC2=C(C1)C(=C(S2)NC(=O)C3=C(C=C(C=C3)F)Br)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 "C1CCC2=C(C1)C(=C(S2)NC(=O)C3=C(C=C(C=C3)F)Br)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 { 811, 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 "377.98377" } }, count { heavy-atom 22, 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 } } }