PC-Compounds ::= { { id { id cid 63188924 }, 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 }, element { s, f, f, f, o, n, n, c, c, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 6, 7, 8, 8, 8, 9, 10, 11, 12, 12, 12, 13, 13, 13, 14, 14, 14, 16, 16, 17, 17, 18, 19 }, aid2 { 9, 10, 18, 19, 21, 15, 10, 15, 22, 20, 9, 11, 12, 13, 11, 20, 23, 24, 25, 26, 27, 28, 15, 16, 17, 19, 29, 18, 30, 21, 21 }, order { single, single, single, single, single, double, single, single, single, triple, double, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double } }, 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 }, conformers { { x { { 55202, 10, -4 }, { 55772, 10, -4 }, { 2113, 10, -3 }, { 38451, 10, -4 }, { 29791, 10, -4 }, { 47111, 10, -4 }, { 2, 10, 0 }, { 42111, 10, -4 }, { 52111, 10, -4 }, { 47111, 10, -4 }, { 39021, 10, -4 }, { 36233, 10, -4 }, { 57989, 10, -4 }, { 38451, 10, -4 }, { 38451, 10, -4 }, { 29791, 10, -4 }, { 47111, 10, -4 }, { 47111, 10, -4 }, { 29791, 10, -4 }, { 29511, 10, -4 }, { 38451, 10, -4 }, { 52481, 10, -4 }, { 41249, 10, -4 }, { 32589, 10, -4 }, { 31218, 10, -4 }, { 63005, 10, -4 }, { 61633, 10, -4 }, { 52973, 10, -4 }, { 24421, 10, -4 }, { 52481, 10, -4 } }, y { { 21639, 10, -4 }, { -29239, 10, -4 }, { -29239, 10, -4 }, { -39239, 10, -4 }, { 5761, 10, -4 }, { 5761, 10, -4 }, { 15458, 10, -4 }, { 31149, 10, -4 }, { 31149, 10, -4 }, { 15761, 10, -4 }, { 21639, 10, -4 }, { 39239, 10, -4 }, { 39239, 10, -4 }, { -9239, 10, -4 }, { 761, 10, -4 }, { -14239, 10, -4 }, { -14239, 10, -4 }, { -24239, 10, -4 }, { -24239, 10, -4 }, { 18548, 10, -4 }, { -29239, 10, -4 }, { 2661, 10, -4 }, { 42884, 10, -4 }, { 44255, 10, -4 }, { 35595, 10, -4 }, { 35595, 10, -4 }, { 44255, 10, -4 }, { 42884, 10, -4 }, { -11139, 10, -4 }, { -11139, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 10, 14, 14, 16, 17, 18, 19 }, aid2 { 9, 10, 9, 11, 11, 16, 17, 19, 18, 21, 21 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2019.01.04" }, 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 { 443, 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 6 }, { urn { label "Count", name "Hydrogen Bond Donor", datatype uint, implementation "E_NHDONORS", version "3.4.8.18", software "Cactvs", source "Xemistry GmbH", release "2021.05.07" }, 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 '00000371C07321804000000000000000000000000001200000003000 0000000000000001C000001F04100000000C0081D808328182C000089C0621525000A300806508 190088110044C808A032E09591842108608400E8C98F1888008E80000000000000000000000000 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-4,5-dimethyl-2-thienyl)-3,4,5-trifluoro-benzami de" }, { 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-4,5-dimethyl-2-thiophenyl)-3,4,5-trifluorobenza mide" }, { 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-4,5-dimethylthiophen-2-yl)-3,4,5-trifluo robenzamide" }, { 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-4,5-dimethylthiophen-2-yl)-3,4,5-trifluorobenza mide" }, { 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-4,5-dimethyl-thiophen-2-yl)-3,4,5-tris(fluorany l)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-4,5-dimethyl-2-thienyl)-3,4,5-trifluoro-benzami de" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C14H9F3N2OS/c1-6-7(2)21-14(9(6)5-18)19-13(20)8-3- 10(15)12(17)11(16)4-8/h3-4H,1-2H3,(H,19,20)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "ZHIDWQQZQCGFKM-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 { 41, 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 "310.03876857" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C14H9F3N2OS" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "310.30" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC(=C1C#N)NC(=O)C2=CC(=C(C(=C2)F)F)F)C" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "CC1=C(SC(=C1C#N)NC(=O)C2=CC(=C(C(=C2)F)F)F)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 "310.03876857" } }, count { heavy-atom 21, 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 } } }