PC-Compounds ::= { { id { id cid 54733220 }, 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 }, element { s, f, f, f, f, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 5, 6, 6, 7, 8, 8, 8, 9, 9, 10, 10, 10, 11, 12, 12, 14, 15, 15, 16, 17, 19, 19, 20, 21, 22, 22, 23, 23, 24, 24, 25, 25 }, aid2 { 13, 14, 18, 18, 18, 26, 17, 34, 20, 11, 20, 28, 13, 16, 11, 12, 13, 14, 15, 18, 17, 16, 27, 19, 21, 22, 23, 21, 29, 24, 30, 25, 31, 26, 32, 26, 33 }, order { single, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, double, double, double, single, single, single, single, single, double, double, single, single, single, single, single, double, single, double, 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 }, conformers { { x { { 48717, 10, -4 }, { 54167, 10, -4 }, { 66841, 10, -4 }, { 47893, 10, -4 }, { 113085, 10, -4 }, { 27493, 10, -4 }, { 2, 10, 0 }, { 36868, 10, -4 }, { 66962, 10, -4 }, { 53717, 10, -4 }, { 43717, 10, -4 }, { 60567, 10, -4 }, { 56808, 10, -4 }, { 40627, 10, -4 }, { 70772, 10, -4 }, { 73991, 10, -4 }, { 30473, 10, -4 }, { 57367, 10, -4 }, { 83764, 10, -4 }, { 26663, 10, -4 }, { 23444, 10, -4 }, { 90484, 10, -4 }, { 86818, 10, -4 }, { 100258, 10, -4 }, { 96591, 10, -4 }, { 103311, 10, -4 }, { 74903, 10, -4 }, { 38852, 10, -4 }, { 17384, 10, -4 }, { 88591, 10, -4 }, { 82652, 10, -4 }, { 104424, 10, -4 }, { 98484, 10, -4 }, { 21444, 10, -4 } }, y { { 17417, 10, -4 }, { -24767, 10, -4 }, { -18492, 10, -4 }, { -12093, 10, -4 }, { 14642, 10, -4 }, { 23408, 10, -4 }, { -11188, 10, -4 }, { -5818, 10, -4 }, { 13862, 10, -4 }, { 2029, 10, -4 }, { 2029, 10, -4 }, { -5818, 10, -4 }, { 1154, 10, -3 }, { 1154, 10, -3 }, { -3731, 10, -4 }, { 6175, 10, -4 }, { 13862, 10, -4 }, { -15293, 10, -4 }, { 8292, 10, -4 }, { -3731, 10, -4 }, { 6175, 10, -4 }, { 886, 10, -4 }, { 17814, 10, -4 }, { 3003, 10, -4 }, { 19931, 10, -4 }, { 12526, 10, -4 }, { -8355, 10, -4 }, { -11692, 10, -4 }, { 7488, 10, -4 }, { -5018, 10, -4 }, { 22406, 10, -4 }, { -1588, 10, -4 }, { 25835, 10, -4 }, { 24767, 10, -4 } }, style { annotation { aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic, aromatic }, aid1 { 1, 1, 8, 8, 9, 9, 10, 10, 10, 11, 12, 14, 15, 17, 19, 19, 20, 22, 23, 24, 25 }, aid2 { 13, 14, 11, 20, 13, 16, 11, 12, 13, 14, 15, 17, 16, 21, 22, 23, 21, 24, 25, 26, 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 { 606, 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 8 }, { 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 1 }, { 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 '00000371C07B31C04000000000000000000000000001200000003C40 8000000000005801FC00001F04100800000C0C81DE1830C1D2C81208AC032572540083D0A0612A 38089834306CD80826E2E0D1D184740C66D401E8D90790D0F20E80000000000000000000000000 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 "11-(4-fluorophenyl)-6-hydroxy-13-(trifluoromethyl)-8-thia- 3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one" }, { 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 "11-(4-fluorophenyl)-6-hydroxy-13-(trifluoromethyl)-8-thia- 3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one" }, { 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 "11-(4-fluorophenyl)-6-hydroxy-13-(trifluoromethyl)-8-thia- 3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-o ne" }, { 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 "11-(4-fluorophenyl)-6-hydroxy-13-(trifluoromethyl)-8-thia- 3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one" }, { 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 "11-(4-fluorophenyl)-6-oxidanyl-13-(trifluoromethyl)-8-thia -3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one" }, { 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 "11-(4-fluorophenyl)-6-hydroxy-13-(trifluoromethyl)-8-thia- 3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one" }, { urn { label "InChI", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "InChI=1S/C17H8F4N2O2S/c18-8-3-1-7(2-4-8)10-5-9(17(19,20)21 )13-14-15(26-16(13)22-10)11(24)6-12(25)23-14/h1-6H,(H2,23,24,25)" }, { urn { label "InChIKey", name "Standard", datatype string, version "1.0.6", software "InChI", source "iupac.org", release "2021.05.07" }, value sval "GXCQIRVWGGMEPM-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 { 37, 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 "380.02426132" }, { urn { label "Molecular Formula", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "C17H8F4N2O2S" }, { urn { label "Molecular Weight", datatype string, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2021.05.07" }, value sval "380.3" }, { 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(=CC=C1C2=NC3=C(C(=C2)C(F)(F)F)C4=C(S3)C(=CC(=O)N4)O)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(=CC=C1C2=NC3=C(C(=C2)C(F)(F)F)C4=C(S3)C(=CC(=O)N4)O)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 { 905, 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 "380.02426132" } }, 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 } } }