54729358 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 16 9 9 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 8 8 8 9 10 10 11 13 13 14 15 16 17 18 19 19 19 11 12 16 16 15 27 17 9 17 20 12 14 9 10 12 11 13 16 15 14 21 19 18 22 18 23 24 25 26 1 1 1 1 1 1 2 1 1 1 2 1 1 2 1 2 1 1 1 2 1 1 2 1 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 4.8717 6.3972 4.7562 2.7493 2 3.6868 6.6962 5.3717 4.3717 6.0567 4.0627 5.6808 7.0772 7.3991 3.0473 5.7367 2.6663 2.3444 8.3764 3.8852 7.4903 6.3446 1.7384 8.5077 8.9824 8.2452 2.1444 1.6434 -2.3784 -1.8241 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 -0.4714 0.5192 0.7309 -1.2675 -0.9338 -1.5057 0.6505 0.125 0.8621 1.3369 2.3784 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 8 8 9 10 11 13 15 17 11 12 9 17 12 14 9 10 12 11 13 15 14 18 18 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 432 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 00000371C07331804000000000000000000000000001200000002C400000000000005801F800001F04100800000C0C81DE1032C1D2C81208AC032572540083D0A0612A38009834306CD8082662E0D1D184740C66D401E8D90790D0B20E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 13-(difluoromethyl)-6-hydroxy-11-methyl-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 13-(difluoromethyl)-6-hydroxy-11-methyl-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 13-(difluoromethyl)-6-hydroxy-11-methyl-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 13-(difluoromethyl)-6-hydroxy-11-methyl-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 13-[bis(fluoranyl)methyl]-11-methyl-6-oxidanyl-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 13-(difluoromethyl)-6-hydroxy-11-methyl-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/C12H8F2N2O2S/c1-4-2-5(11(13)14)8-9-10(19-12(8)15-4)6(17)3-7(18)16-9/h2-3,11H,1H3,(H2,16,17,18) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KAEZNSGCEJYIRE-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.02745500 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H8F2N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 282.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C2C3=C(C(=CC(=O)N3)O)SC2=N1)C(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=CC(=C2C3=C(C(=CC(=O)N3)O)SC2=N1)C(F)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 2021.05.07 282.02745500 19 0 0 0 0 0 0 0 1 -1