54729360 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 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 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 10 11 11 13 14 15 15 15 16 17 17 17 18 19 20 21 21 21 12 14 16 16 18 33 19 12 13 10 19 25 9 10 12 11 16 14 13 17 15 18 21 22 23 24 26 27 28 20 20 29 30 31 32 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 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 6.3972 4.7562 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 6.3446 3.8852 7.2811 8.1566 8.2058 1.7384 9.2722 8.8711 8.0914 2.1444 1.6434 -2.3784 -1.8241 2.2425 -1.2172 1.2879 -0.6801 0.1046 -0.6801 0.1046 -0.4714 1.0557 0.5192 1.0557 0.7309 -1.6276 -1.2172 1.2879 -0.4714 0.5192 1.6831 0.1114 0.647 -1.5057 -1.2675 -1.6302 -1.6795 -0.8041 0.6505 1.4938 2.2735 1.8725 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 14 18 19 12 14 12 13 10 19 9 10 12 11 14 13 18 20 20 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 474 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 2 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 13-(difluoromethyl)-11-ethyl-6-hydroxy-12-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)-11-ethyl-6-hydroxy-12-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)-11-ethyl-6-hydroxy-12-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)-11-ethyl-6-hydroxy-12-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-ethyl-12-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)-11-ethyl-6-hydroxy-12-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/C14H12F2N2O2S/c1-3-6-5(2)9(13(15)16)10-11-12(21-14(10)17-6)7(19)4-8(20)18-11/h4,13H,3H2,1-2H3,(H2,18,19,20) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 JJNUADZXEKCOJN-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.8 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.05875513 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H12F2N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 310.32 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)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)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 2021.05.07 310.05875513 21 0 0 0 0 0 0 0 1 -1