54725578 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 16 9 9 8 8 7 7 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 2 3 4 4 5 6 6 6 7 7 8 8 8 9 10 12 12 13 13 14 15 16 16 17 18 19 20 20 21 21 22 22 10 11 19 23 14 31 17 9 17 25 11 13 9 11 12 10 14 15 24 15 16 18 26 19 20 18 27 21 22 28 23 29 23 30 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 2 1 1 1 2 1 2 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 8.4367 5.2987 2 10.5591 11.3085 9.6217 6.6123 7.9367 8.9367 9.2457 7.6277 7.2518 5.9094 10.2611 6.2312 4.932 10.6422 10.9641 4.6267 4.26 3.6493 3.2827 2.9773 7.4501 9.4233 5.8182 11.57 4.4493 3.46 2.866 11.1641 1.0654 1.8456 0.7879 1.6644 -1.7952 -1.2582 0.7098 -0.4735 -0.4735 0.4776 0.4776 -1.2582 -0.0589 0.7098 -1.0495 0.1528 -1.0495 -0.0589 1.1051 -0.5877 1.3167 -0.3761 0.5762 -1.8456 -1.8456 -1.5119 0.0724 -1.1781 1.9071 -0.8352 1.8003 8 8 8 8 8 8 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 12 13 14 16 16 17 19 20 21 22 10 11 9 17 11 13 9 11 12 10 14 15 15 18 19 20 18 21 22 23 23 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 532 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 00000371C07B31804000000000000000000000000001200000003C408000000000005801FC00001F04100800000C0C81DE0830C1D2C81208AC032572540083D0A0612A38089834306CD80826E2E0D1D184740C66D401E8D90790D0E20E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-(2,4-difluorophenyl)-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 11-(2,4-difluorophenyl)-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 11-(2,4-difluorophenyl)-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 11-(2,4-difluorophenyl)-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 11-[2,4-bis(fluoranyl)phenyl]-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 11-(2,4-difluorophenyl)-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/C16H8F2N2O2S/c17-7-1-2-8(10(18)5-7)11-4-3-9-14-15(23-16(9)19-11)12(21)6-13(22)20-14/h1-6H,(H2,20,21,22) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QYDPQIDZOUEOOK-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 2021.05.07 330.02745500 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H8F2N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 330.3 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1F)F)C2=NC3=C(C=C2)C4=C(S3)C(=CC(=O)N4)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CC(=C(C=C1F)F)C2=NC3=C(C=C2)C4=C(S3)C(=CC(=O)N4)O 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 2021.05.07 330.02745500 23 0 0 0 0 0 0 0 1 -1