54713514 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 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 1 1 2 3 4 5 5 6 7 7 8 8 8 9 9 9 10 10 11 12 12 14 15 16 16 16 18 18 18 19 20 21 22 22 22 13 15 17 17 17 19 33 20 13 14 11 20 25 10 11 13 12 17 15 14 18 16 19 22 23 24 26 27 28 21 21 29 30 31 32 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 2 1 1 1 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 32 33 4.8717 5.4167 6.6841 4.7893 2.7493 2 6.6962 3.6868 5.3717 6.0567 4.3717 7.0772 5.6808 7.3991 4.0627 8.3764 5.7367 7.7435 3.0473 2.6663 2.3444 8.6818 8.4005 8.9907 3.8852 7.2811 8.1566 8.2058 1.7384 9.2722 8.8711 8.0914 2.1444 1.7417 -2.4767 -1.8492 -1.2093 2.3408 -1.1188 1.3862 -0.5818 0.2029 -0.5818 0.2029 -0.3731 1.154 0.6175 1.154 0.8292 -1.5293 -1.1188 1.3862 -0.3731 0.6175 1.7814 0.2097 0.7453 -1.1692 -1.5319 -1.5812 -0.7058 0.7488 1.5921 2.3718 1.9708 2.4767 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 7 7 8 8 9 9 9 10 11 12 15 19 20 13 15 13 14 11 20 10 11 13 12 15 14 19 21 21 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 511 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 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07331804000000000000000000000000001200000002C400000000000005801F800001F04100800000C0C81DE1002C1D2C81208AC032572540083D0A0612838009834304CD8082662E0D0D184740C66D401E8D90790D0F20E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-ethyl-6-hydroxy-12-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-ethyl-6-hydroxy-12-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-ethyl-6-hydroxy-12-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.0<SUP>2,7</SUP>]trideca-1(13),2(7),5,9,11-pentaen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-ethyl-6-hydroxy-12-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-ethyl-12-methyl-6-oxidanyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-ethyl-6-hydroxy-12-methyl-13-(trifluoromethyl)-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(13),2(7),5,9,11-pentaen-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H11F3N2O2S/c1-3-6-5(2)10(14(15,16)17)9-11-12(22-13(9)18-6)7(20)4-8(21)19-11/h4H,3H2,1-2H3,(H2,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KCXHOBSSMDJOOO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.04933326 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H11F3N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 328.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C(=C2C3=C(C(=CC(=O)N3)O)SC2=N1)C(F)(F)F)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=C(C(=C2C3=C(C(=CC(=O)N3)O)SC2=N1)C(F)(F)F)C 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 2021.05.07 328.04933326 22 0 0 0 0 0 0 0 1 -1