54731749 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 8 8 7 7 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 1 1 1 2 3 4 4 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 14 14 15 15 17 18 19 20 21 22 16 18 19 19 20 34 21 13 16 17 21 32 9 13 14 10 23 24 11 25 26 12 27 28 13 29 30 15 19 16 17 18 20 31 22 22 33 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 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 32 33 34 4.8601 6.3861 4.7388 2.75 2 6.644 3.6812 7.0041 7.6891 8.7096 9.0315 8.3286 7.3132 6.026 5.3569 5.6659 4.3628 4.0564 5.717 3.0472 2.6669 2.3478 7.1591 7.9154 8.7281 9.3234 9.5797 9.4107 8.8509 8.0889 6.3234 3.8791 1.742 2.1452 1.6163 -2.3543 -1.8191 2.2179 -1.2307 1.242 -0.6939 -0.4522 -1.2369 -1.0282 -0.0376 0.7311 0.4989 -0.6601 0.083 1.0341 0.0856 1.0313 -1.6112 1.263 -0.4855 0.4995 -1.5587 -1.8142 -1.648 -1.1161 -0.3272 0.4529 1.065 1.3029 -1.4823 -1.2815 0.6313 2.3543 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 6 6 7 7 8 8 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 2021.05.07 516 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 00000371C07331804000000000000000000000000001200000003C4080000000000058B1F800001F04100800000C0C81DE1000C1D2C81208AC032572540083D0A0612838009834304CD8082662E0D0D184740C66D401E8D90790D0F20E80000000000000000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(difluoromethyl)-15-hydroxy-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(difluoromethyl)-15-hydroxy-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(difluoromethyl)-15-hydroxy-17-thia-2,12-diazatetracyclo[8.7.0.0<SUP>3,8</SUP>.0<SUP>11,16</SUP>]heptadeca-1,3(8),9,11(16),14-pentaen-13-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(difluoromethyl)-15-hydroxy-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-[bis(fluoranyl)methyl]-15-oxidanyl-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 9-(difluoromethyl)-15-hydroxy-17-thia-2,12-diazatetracyclo[8.7.0.03,8.011,16]heptadeca-1,3(8),9,11(16),14-pentaen-13-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C15H12F2N2O2S/c16-14(17)10-6-3-1-2-4-7(6)18-15-11(10)12-13(22-15)8(20)5-9(21)19-12/h5,14H,1-4H2,(H2,19,20,21) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 HSSDRRGTFQCLSJ-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.05875513 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C15H12F2N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)C(=C3C4=C(C(=CC(=O)N4)O)SC3=N2)C(F)F SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1CCC2=C(C1)C(=C3C4=C(C(=CC(=O)N4)O)SC3=N2)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 2021.05.07 322.05875513 22 0 0 0 0 0 0 0 1 -1