PC-Compounds ::= { { id { id cid 67399796 }, 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 }, element { s, o, o, 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, 1, 2, 3, 4, 4, 4, 5, 5, 5, 6, 7, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 13, 13, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23 }, aid2 { 12, 14, 16, 17, 14, 16, 32, 16, 17, 33, 15, 8, 9, 24, 25, 10, 26, 27, 11, 28, 29, 12, 30, 31, 12, 13, 14, 15, 18, 19, 20, 21, 34, 22, 35, 23, 36, 23, 37, 38 }, order { single, single, double, double, single, single, single, 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, single, double, single, double, 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 }, conformers { { x { { 46783, 10, -4 }, { 62619, 10, -4 }, { 77619, 10, -4 }, { 62619, 10, -4 }, { 77619, 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 }, { 82619, 10, -4 }, { 92619, 10, -4 }, { 97619, 10, -4 }, { 97619, 10, -4 }, { 107619, 10, -4 }, { 107619, 10, -4 }, { 112619, 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 }, { 80719, 10, -4 }, { 94519, 10, -4 }, { 94519, 10, -4 }, { 110719, 10, -4 }, { 110719, 10, -4 }, { 118819, 10, -4 } }, y { { -8586, 10, -4 }, { -17859, 10, -4 }, { -26519, 10, -4 }, { -538, 10, -4 }, { -9199, 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 }, { -17859, 10, -4 }, { -17859, 10, -4 }, { -26519, 10, -4 }, { -9199, 10, -4 }, { -26519, 10, -4 }, { -9199, 10, -4 }, { -17859, 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 }, { -3829, 10, -4 }, { -31889, 10, -4 }, { -3829, 10, -4 }, { -31889, 10, -4 }, { -3829, 10, -4 }, { -17859, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 11, 11, 13, 18, 18, 19, 20, 21, 22 }, aid2 { 12, 14, 12, 13, 14, 19, 20, 21, 22, 23, 23 } } } } } }, 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 { 509, 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 4 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.10.14" }, 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 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 "2021.10.14" }, value binary '00000371C07B30004000000000000000000000000001200000003060 0000000000004801C000001E04100000000C0081D800318182C000089C0621525000A300806508 190888110044C888A032E0959184210868852268C9AF1888C08E80000000000000000000000000 080000000000000000'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 "N-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamoyl ]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 "N-[[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino ]-oxomethyl]benzamide" }, { 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 "N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl )carbamoyl]benzamide" }, { 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 "N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbam oyl]benzamide" }, { 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 "N-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbam oyl]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 "N-[(3-cyano-4,5,6,7-tetrahydrobenzothiophen-2-yl)carbamoyl ]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/C17H15N3O2S/c18-10-13-12-8-4-5-9-14(12)23-16(13)2 0-17(22)19-15(21)11-6-2-1-3-7-11/h1-3,6-7H,4-5,8-9H2,(H2,19,20,21,22)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "RTRACLHTYFFZCA-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 { 39, 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 "325.08849790" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C17H15N3O2S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "325.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC2=C(C1)C(=C(S2)NC(=O)NC(=O)C3=CC=CC=C3)C#N" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "C1CCC2=C(C1)C(=C(S2)NC(=O)NC(=O)C3=CC=CC=C3)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 "2021.10.14" }, value fval { 11, 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 "325.08849790" } }, count { heavy-atom 23, 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 } } }