PC-Compounds ::= { { id { id cid 60245436 }, 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 }, element { s, f, f, f, o, o, n, n, c, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 7, 7, 7, 8, 8, 8, 9, 9, 10, 11, 11, 12, 12, 13, 13, 13, 15, 15, 16, 17, 18, 18, 19, 19, 20, 21, 22, 24, 24, 25, 25, 26 }, aid2 { 20, 26, 21, 22, 23, 14, 17, 9, 14, 27, 10, 17, 30, 10, 11, 12, 15, 28, 16, 29, 14, 18, 19, 16, 31, 32, 20, 22, 33, 21, 34, 24, 23, 23, 25, 35, 26, 36, 37 }, order { single, single, single, single, single, double, double, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, single, single, single, single, single, double, single, double, single, double, single, single, double, 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 }, conformers { { x { { 89757, 10, -4 }, { 2, 10, 0 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 2866, 10, -3 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 63301, 10, -4 }, { 45981, 10, -4 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 54641, 10, -4 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 3732, 10, -3 }, { 45981, 10, -4 }, { 71962, 10, -4 }, { 45981, 10, -4 }, { 2866, 10, -3 }, { 80622, 10, -4 }, { 2866, 10, -3 }, { 45981, 10, -4 }, { 3732, 10, -3 }, { 81667, 10, -4 }, { 91448, 10, -4 }, { 96448, 10, -4 }, { 5135, 10, -3 }, { 31951, 10, -4 }, { 6001, 10, -3 }, { 63301, 10, -4 }, { 31951, 10, -4 }, { 45981, 10, -4 }, { 5135, 10, -3 }, { 23291, 10, -4 }, { 7706, 10, -3 }, { 9397, 10, -3 }, { 102615, 10, -4 } }, y { { 21567, 10, -4 }, { -275, 10, -2 }, { -275, 10, -2 }, { -375, 10, -2 }, { 75, 10, -2 }, { 325, 10, -2 }, { 75, 10, -2 }, { 175, 10, -2 }, { 175, 10, -2 }, { 225, 10, -2 }, { 225, 10, -2 }, { 325, 10, -2 }, { -75, 10, -2 }, { 25, 10, -2 }, { 325, 10, -2 }, { 375, 10, -2 }, { 225, 10, -2 }, { -125, 10, -2 }, { -125, 10, -2 }, { 175, 10, -2 }, { -225, 10, -2 }, { -225, 10, -2 }, { -275, 10, -2 }, { 7555, 10, -4 }, { 5476, 10, -4 }, { 14136, 10, -4 }, { 44, 10, -2 }, { 194, 10, -2 }, { 356, 10, -2 }, { 113, 10, -2 }, { 356, 10, -2 }, { 437, 10, -2 }, { -94, 10, -2 }, { -94, 10, -2 }, { 3406, 10, -4 }, { -188, 10, -4 }, { 14784, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 10, 11, 12, 13, 13, 15, 18, 19, 20, 21, 22, 24, 25 }, aid2 { 20, 26, 10, 11, 12, 15, 16, 18, 19, 16, 22, 21, 24, 23, 23, 25, 26 } } } } } }, charge 0, props { { urn { label "Compound", name "Canonicalized", datatype uint, release "2021.05.07" }, 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 { 513, 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 2 }, { 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 4 }, { 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 '00000371C07B31804000000000000000000000000001200000003060 0000000000000001D000001F04100000000C0885D808B0C182C000088C0225525000830080250A 104888190074C8086032E09591942108609400E8C9871888008E00000000000000200000000000 000040000000000000'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-[2-[(3,4,5-trifluorobenzoyl)amino]phenyl]thiophene-2-car boxamide" }, { 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-[2-[[oxo-(3,4,5-trifluorophenyl)methyl]amino]phenyl]-2-t hiophenecarboxamide" }, { 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-[2-[(3,4,5-trifluorobenzoyl)amino]phenyl]thiophen e-2-carboxamide" }, { 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-[2-[(3,4,5-trifluorobenzoyl)amino]phenyl]thiophene-2-car boxamide" }, { 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-[2-[[3,4,5-tris(fluoranyl)phenyl]carbonylamino]phenyl]th iophene-2-carboxamide" }, { 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-[2-[(3,4,5-trifluorobenzoyl)amino]phenyl]thiophene-2-car boxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C18H11F3N2O2S/c19-11-8-10(9-12(20)16(11)21)17(24) 22-13-4-1-2-5-14(13)23-18(25)15-6-3-7-26-15/h1-9H,(H,22,24)(H,23,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "XXAWJTOHMCLTHH-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 { 39, 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 "376.04933326" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C18H11F3N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "376.4" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)NC(=O)C2=CC=CS2)NC(=O)C3=CC(=C(C(=C3)F)F)F" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.05.07" }, value sval "C1=CC=C(C(=C1)NC(=O)C2=CC=CS2)NC(=O)C3=CC(=C(C(=C3)F)F)F" }, { 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 { 864, 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 "376.04933326" } }, count { heavy-atom 26, 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 } } }