54689176 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 16 8 8 7 7 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 2 3 4 4 4 5 5 6 6 6 7 7 8 10 10 11 12 13 13 13 14 15 15 15 16 17 17 17 18 9 11 14 30 16 8 16 19 9 12 7 8 9 10 13 11 12 15 14 17 20 21 22 18 23 24 25 18 26 27 28 29 1 1 1 1 2 1 1 1 1 2 1 1 2 2 1 2 1 1 1 1 1 1 1 2 1 1 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 28 29 30 5.5047 7.6271 8.3764 6.6897 3.6803 5.0047 4.3197 6.0047 4.6957 3.2992 6.3137 2.9773 4.6397 7.3291 2.633 7.7102 2 8.0321 6.4913 4.0523 4.8381 5.2271 2.1706 2.2199 3.0953 2.1312 1.394 1.8688 8.638 8.232 1.268 1.8671 -1.5926 -1.0556 0.9125 -0.2708 -1.0556 -0.2708 0.6802 -0.8468 0.6802 0.1438 -2.003 0.9125 -1.5926 -0.8468 0.3555 0.1438 -1.643 -2.2014 -2.5904 -1.8046 -1.1795 -2.0549 -2.0056 0.9614 0.4867 -0.2505 0.275 2.003 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 1 1 4 4 5 5 6 6 6 7 8 10 11 14 16 9 11 8 16 9 12 7 8 9 10 11 12 14 18 18 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 412 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 2 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 0 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C07330004000000000000000000000000001200000002C400000000000005801F800001E04100800000C0C81DE0002C1D2C81208AC032572540083D0A0612838009834304CD8082662E0D0D184740C66D401E8D90790D0F20E80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 6-hydroxy-11,12,13-trimethyl-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 2021.10.14 6-hydroxy-11,12,13-trimethyl-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 2021.10.14 6-hydroxy-11,12,13-trimethyl-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 2021.10.14 6-hydroxy-11,12,13-trimethyl-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 2021.10.14 11,12,13-trimethyl-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 2021.10.14 6-hydroxy-11,12,13-trimethyl-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 2021.10.14 InChI=1S/C13H12N2O2S/c1-5-6(2)10-11-12(8(16)4-9(17)15-11)18-13(10)14-7(5)3/h4H,1-3H3,(H2,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 OGRVZGBYHJPTOD-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 2.1 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.06194880 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C13H12N2O2S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(N=C1C)SC3=C2NC(=O)C=C3O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(C2=C(N=C1C)SC3=C2NC(=O)C=C3O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 90.5 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 260.06194880 18 0 0 0 0 0 0 0 1 9