PC-Compounds ::= { { id { id cid 67560176 }, 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 }, element { s, o, n, n, 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, 1, 2, 3, 3, 3, 4, 5, 5, 6, 6, 7, 7, 7, 8, 8, 10, 10, 10, 11, 11, 11, 12, 13, 13, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 5, 9, 12, 9, 12, 28, 14, 6, 7, 8, 10, 11, 20, 21, 9, 14, 22, 23, 24, 25, 26, 27, 13, 15, 16, 17, 29, 18, 30, 19, 31, 19, 32, 33 }, order { single, single, double, single, single, single, triple, double, single, single, single, single, single, single, double, single, single, single, single, single, single, 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 }, conformers { { x { { 32733, 10, -4 }, { 23503, 10, -4 }, { 40823, 10, -4 }, { 67934, 10, -4 }, { 35823, 10, -4 }, { 45823, 10, -4 }, { 29945, 10, -4 }, { 48913, 10, -4 }, { 40823, 10, -4 }, { 51701, 10, -4 }, { 2, 10, 0 }, { 32163, 10, -4 }, { 32163, 10, -4 }, { 58424, 10, -4 }, { 23503, 10, -4 }, { 40823, 10, -4 }, { 23503, 10, -4 }, { 40823, 10, -4 }, { 32163, 10, -4 }, { 35518, 10, -4 }, { 28236, 10, -4 }, { 56717, 10, -4 }, { 55345, 10, -4 }, { 46685, 10, -4 }, { 19352, 10, -4 }, { 13834, 10, -4 }, { 20648, 10, -4 }, { 46192, 10, -4 }, { 18133, 10, -4 }, { 46192, 10, -4 }, { 18133, 10, -4 }, { 46192, 10, -4 }, { 32163, 10, -4 } }, y { { 16639, 10, -4 }, { 761, 10, -4 }, { 761, 10, -4 }, { 10458, 10, -4 }, { 26149, 10, -4 }, { 26149, 10, -4 }, { 34239, 10, -4 }, { 16639, 10, -4 }, { 10761, 10, -4 }, { 34239, 10, -4 }, { 33194, 10, -4 }, { -4239, 10, -4 }, { -14239, 10, -4 }, { 13548, 10, -4 }, { -19239, 10, -4 }, { -19239, 10, -4 }, { -29239, 10, -4 }, { -29239, 10, -4 }, { -34239, 10, -4 }, { 36957, 10, -4 }, { 40199, 10, -4 }, { 30595, 10, -4 }, { 39255, 10, -4 }, { 37884, 10, -4 }, { 3936, 10, -3 }, { 32546, 10, -4 }, { 27028, 10, -4 }, { -2339, 10, -4 }, { -16139, 10, -4 }, { -16139, 10, -4 }, { -32339, 10, -4 }, { -32339, 10, -4 }, { -40439, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 5, 6, 8, 13, 13, 15, 16, 17, 18 }, aid2 { 5, 9, 6, 8, 9, 15, 16, 17, 18, 19, 19 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2012.11.26" }, 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 { 37, 10, 1 } }, { 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 3 }, { 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 3 }, { 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 '00000371C07320004000000000000000000000000001200000003000 0000000000000001C000001E04100000000C0081D800328182C000089C0621525000A300806508 190888110044C808A032E09591842108608400E8C98F1888008E80000000000000000000000000 000000000000000000'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 "N-(3-cyano-5-ethyl-4-methyl-2-thienyl)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 "N-(3-cyano-5-ethyl-4-methyl-2-thiophenyl)benzamide" }, { 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 "N-(3-cyano-5-ethyl-4-methylthiophen-2-yl)benzamide" }, { 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 "N-(3-cyano-5-ethyl-4-methylthiophen-2-yl)benzamide" }, { 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 "N-(3-cyano-5-ethyl-4-methyl-thiophen-2-yl)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 "N-(3-cyano-5-ethyl-4-methyl-2-thienyl)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/C15H14N2OS/c1-3-13-10(2)12(9-16)15(19-13)17-14(18 )11-7-5-4-6-8-11/h4-8H,3H2,1-2H3,(H,17,18)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GIPWILDDDYVEMT-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 { 42, 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 "270.08268425" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C15H14N2OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "270.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(C(=C(S1)NC(=O)C2=CC=CC=C2)C#N)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CCC1=C(C(=C(S1)NC(=O)C2=CC=CC=C2)C#N)C" }, { 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 "270.08268425" } }, count { heavy-atom 19, 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 } } }