54731752 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 16 9 9 9 8 8 7 7 6 6 6 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 7 8 8 9 9 9 10 11 11 13 14 14 15 16 17 18 18 19 20 21 21 22 22 23 23 24 24 12 13 17 17 25 16 34 19 10 19 27 12 15 10 11 12 13 14 17 16 15 26 18 20 28 21 22 20 29 23 30 24 31 25 32 25 33 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 2 2 2 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 2 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 34 4.8717 6.3972 4.7562 11.3085 2.7493 2 3.6868 6.6962 5.3717 4.3717 6.0567 5.6808 4.0627 7.0772 7.3991 3.0473 5.7367 8.3764 2.6663 2.3444 9.0484 8.6818 10.0258 9.6591 10.3311 7.4903 3.8852 6.3446 1.7384 8.8591 8.2652 10.4424 9.8484 2.1444 1.6434 -2.3784 -1.8241 1.3659 2.2425 -1.2172 -0.6801 1.2879 0.1046 0.1046 -0.6801 1.0557 1.0557 -0.4714 0.5192 1.2879 -1.6276 0.7309 -0.4714 0.5192 -0.0097 1.6831 0.202 1.8948 1.1543 -0.9338 -1.2675 -1.5057 0.6505 -0.6 2.1423 -0.2571 2.4852 2.3784 8 8 8 8 8 8 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 13 14 16 18 18 19 21 22 23 24 12 13 10 19 12 15 10 11 12 13 14 16 15 20 21 22 20 23 24 25 25 0 Compound Canonicalized 5 2021.05.07 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 568 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C07B31804000000000000000000000000001200000003C408000000000005801FC00001F04100800000C0C81DE1830C1D2C81208AC032572540083D0A0612A38089834306CD80826E2E0D1D184740C66D401E8D90790D0F20E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 13-(difluoromethyl)-11-(4-fluorophenyl)-6-hydroxy-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 13-(difluoromethyl)-11-(4-fluorophenyl)-6-hydroxy-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 13-(difluoromethyl)-11-(4-fluorophenyl)-6-hydroxy-8-thia-3,10-diazatricyclo[7.4.0.0<SUP>2,7</SUP>]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 13-(difluoromethyl)-11-(4-fluorophenyl)-6-hydroxy-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 13-[bis(fluoranyl)methyl]-11-(4-fluorophenyl)-6-oxidanyl-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 13-(difluoromethyl)-11-(4-fluorophenyl)-6-hydroxy-8-thia-3,10-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5,10,12-pentaen-4-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C17H9F3N2O2S/c18-8-3-1-7(2-4-8)10-5-9(16(19)20)13-14-15(25-17(13)21-10)11(23)6-12(24)22-14/h1-6,16H,(H2,22,23,24) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 CFTYWPXROQIKKT-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 3.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.03368319 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H9F3N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 362.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=NC3=C(C(=C2)C(F)F)C4=C(S3)C(=CC(=O)N4)O)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=CC=C1C2=NC3=C(C(=C2)C(F)F)C4=C(S3)C(=CC(=O)N4)O)F 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 2021.05.07 362.03368319 25 0 0 0 0 0 0 0 1 -1