54712588 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 16 9 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 17 18 20 21 22 16 18 19 19 19 20 31 21 13 16 17 21 29 10 13 14 11 23 24 12 25 26 13 27 28 15 19 16 17 18 20 22 22 30 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 5 255 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 3.2863 7.4874 7.1214 6.1214 2.2592 5.4764 4.0234 5.3009 5.7554 6.4924 6.0873 5.0986 4.8894 5.7554 4.8894 4.0234 4.6802 3.6914 6.6214 3.2549 4.8863 3.8564 6.8579 7.0289 6.6769 5.9586 5.0995 4.4821 5.9168 3.6015 2 0.0738 -0.2591 1.1069 -0.6251 -1.8651 -3.3158 1.7409 -1.5597 1.7409 2.408 3.3158 3.2127 2.2409 0.7409 0.2409 0.7409 -0.7309 -0.834 0.2409 -1.773 -2.5085 -2.6158 1.9071 2.7187 3.5075 3.9222 3.8327 3.2788 -1.4883 -3.181 -2.4283 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 8 9 9 14 15 15 17 18 20 21 16 18 13 16 17 21 13 14 15 16 17 18 20 22 22 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 539 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07331804000000000000000000000000001A20000002C400000000000005801F800001F04100800000C0C81DE1000C1D2C81208AC032572540083D0A0612838009834304CD8082662E0D0D184740C66D401E8D90790D0F20E80000000000000000000000000000000000001000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-hydroxy-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-pentaen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-hydroxy-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-pentaen-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-hydroxy-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo[7.7.0.0<SUP>2,7</SUP>.0<SUP>11,15</SUP>]hexadeca-1(16),2(7),5,9,11(15)-pentaen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-hydroxy-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-pentaen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-oxidanyl-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-pentaen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 6-hydroxy-16-(trifluoromethyl)-8-thia-3,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-1(16),2(7),5,9,11(15)-pentaen-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H9F3N2O2S/c15-14(16,17)10-5-2-1-3-6(5)18-13-9(10)11-12(22-13)7(20)4-8(21)19-11/h4H,1-3H2,(H2,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KYGQPUKHJRUMSL-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.03368319 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H9F3N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=C(C1)N=C3C(=C2C(F)(F)F)C4=C(S3)C(=CC(=O)N4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CC2=C(C1)N=C3C(=C2C(F)(F)F)C4=C(S3)C(=CC(=O)N4)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 90.5 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 326.03368319 22 0 0 0 0 0 0 0 1 -1