PC-Compounds ::= { { id { id cid 2382353 }, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, element { s, f, o, o, o, n, n, n, c, c, c, c, c, c, c, 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, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 5, 6, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 12, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19, 19, 20, 20, 21, 21, 22, 22, 23, 23, 24, 24, 25, 25, 26, 26, 27, 27, 29, 29, 30, 30, 31, 33, 33, 33 }, aid2 { 11, 12, 32, 13, 14, 28, 33, 11, 15, 34, 13, 17, 35, 10, 36, 37, 10, 11, 13, 12, 14, 16, 18, 19, 20, 21, 22, 23, 26, 38, 27, 39, 29, 40, 30, 41, 24, 42, 25, 43, 28, 44, 28, 45, 31, 46, 31, 47, 32, 48, 32, 49, 50, 51, 52, 53 }, order { single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, single, double, single, single, double, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, single, single, 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, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48, 49, 50, 51, 52, 53 }, conformers { { x { { 56974, 10, -4 }, { 56583, 10, -4 }, { 70634, 10, -4 }, { 82797, 10, -4 }, { 53314, 10, -4 }, { 44374, 10, -4 }, { 53314, 10, -4 }, { 79575, 10, -4 }, { 61974, 10, -4 }, { 70064, 10, -4 }, { 53884, 10, -4 }, { 66974, 10, -4 }, { 61974, 10, -4 }, { 72852, 10, -4 }, { 36942, 10, -4 }, { 68785, 10, -4 }, { 53314, 10, -4 }, { 27431, 10, -4 }, { 39021, 10, -4 }, { 74662, 10, -4 }, { 58839, 10, -4 }, { 61974, 10, -4 }, { 44654, 10, -4 }, { 61974, 10, -4 }, { 44654, 10, -4 }, { 2, 10, 0 }, { 3159, 10, -3 }, { 53314, 10, -4 }, { 70595, 10, -4 }, { 54772, 10, -4 }, { 22079, 10, -4 }, { 6065, 10, -3 }, { 44654, 10, -4 }, { 43084, 10, -4 }, { 47945, 10, -4 }, { 84182, 10, -4 }, { 80864, 10, -4 }, { 26142, 10, -4 }, { 44918, 10, -4 }, { 80829, 10, -4 }, { 55195, 10, -4 }, { 67344, 10, -4 }, { 39284, 10, -4 }, { 67344, 10, -4 }, { 39284, 10, -4 }, { 14103, 10, -4 }, { 32879, 10, -4 }, { 74239, 10, -4 }, { 48606, 10, -4 }, { 17472, 10, -4 }, { 41554, 10, -4 }, { 39284, 10, -4 }, { 47754, 10, -4 } }, y { { 15378, 10, -4 }, { 6001, 10, -3 }, { -1501, 10, -3 }, { 22423, 10, -4 }, { -5501, 10, -3 }, { 2777, 10, -4 }, { -1501, 10, -3 }, { 2777, 10, -4 }, { -1, 10, -3 }, { 5868, 10, -4 }, { 5868, 10, -4 }, { 15378, 10, -4 }, { -1001, 10, -3 }, { 23468, 10, -4 }, { 9469, 10, -4 }, { 32604, 10, -4 }, { -2501, 10, -3 }, { 6379, 10, -4 }, { 1925, 10, -3 }, { 40694, 10, -4 }, { 33649, 10, -4 }, { -3001, 10, -3 }, { -3001, 10, -3 }, { -4001, 10, -3 }, { -4001, 10, -3 }, { 1307, 10, -3 }, { 25942, 10, -4 }, { -4501, 10, -3 }, { 4983, 10, -3 }, { 42785, 10, -4 }, { 22851, 10, -4 }, { 50875, 10, -4 }, { -6001, 10, -3 }, { -3287, 10, -4 }, { -1191, 10, -3 }, { 6926, 10, -4 }, { -3287, 10, -4 }, { 314, 10, -4 }, { 21166, 10, -4 }, { 40046, 10, -4 }, { 28633, 10, -4 }, { -2691, 10, -3 }, { -2691, 10, -3 }, { -4311, 10, -3 }, { -4311, 10, -3 }, { 11154, 10, -4 }, { 32006, 10, -4 }, { 54845, 10, -4 }, { 43433, 10, -4 }, { 27, 10, -1 }, { -54641, 10, -4 }, { -6311, 10, -3 }, { -6538, 10, -3 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 9, 9, 10, 15, 15, 16, 16, 17, 17, 18, 19, 20, 21, 22, 23, 24, 25, 26, 27, 29, 30 }, aid2 { 11, 12, 10, 11, 12, 18, 19, 20, 21, 22, 23, 26, 27, 29, 30, 24, 25, 28, 28, 31, 31, 32, 32 } } } } } }, 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 { 661, 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 7 }, { 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 3 }, { 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 7 }, { 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 '00000371E07B31004000000000000000000000000001200000003060 C000000000000001D400001F04100000000C0C81D80A32C782C004088C02A5525000830880652A 19088815066CC80C267AE4F5DB8431AC64D411E8E9C7B8CBC0AE00400000000000000080000000 000000000000000000'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 "4-amino-2-anilino-5-(4-fluorobenzoyl)-N-(4-methoxyphenyl)t hiophene-3-carboxamide" }, { 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 "4-amino-2-anilino-5-[(4-fluorophenyl)-oxomethyl]-N-(4-meth oxyphenyl)-3-thiophenecarboxamide" }, { 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 "4-amino-2-anilino-5-(4-fluorobenzoyl)-N-(4-methoxyp henyl)thiophene-3-carboxamide" }, { 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 "4-amino-2-anilino-5-(4-fluorobenzoyl)-N-(4-methoxyphenyl)t hiophene-3-carboxamide" }, { 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 "4-azanyl-5-(4-fluorophenyl)carbonyl-N-(4-methoxyphenyl)-2- phenylazanyl-thiophene-3-carboxamide" }, { 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 "4-amino-2-anilino-5-(4-fluorobenzoyl)-N-(4-methoxyphenyl)t hiophene-3-carboxamide" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "InChI=1S/C25H20FN3O3S/c1-32-19-13-11-18(12-14-19)28-24(31) 20-21(27)23(22(30)15-7-9-16(26)10-8-15)33-25(20)29-17-5-3-2-4-6-17/h2-14,29H,2 7H2,1H3,(H,28,31)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.10.14" }, value sval "JRIUTABKNFQHSH-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 { 65, 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 "461.12094084" }, { urn { label "Molecular Formula", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "C25H20FN3O3S" }, { urn { label "Molecular Weight", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "461.5" }, { urn { label "SMILES", name "Canonical", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)NC(=O)C2=C(SC(=C2N)C(=O)C3=CC=C(C=C3)F)NC4= CC=CC=C4" }, { urn { label "SMILES", name "Isomeric", datatype string, version "2.3.0", software "OEChem", source "OpenEye Scientific Software", release "2021.10.14" }, value sval "COC1=CC=C(C=C1)NC(=O)C2=C(SC(=C2N)C(=O)C3=CC=C(C=C3)F)NC4= CC=CC=C4" }, { 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 { 122, 10, 0 } }, { urn { label "Weight", name "MonoIsotopic", datatype string, version "2.2", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.10.14" }, value sval "461.12094084" } }, count { heavy-atom 33, 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 } } }