54676439 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 9 10 10 10 11 12 13 13 13 14 15 15 15 16 17 18 18 18 8 9 14 30 16 7 16 22 8 11 7 8 12 9 14 11 12 15 13 19 18 20 21 17 23 24 25 17 26 27 28 29 1 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 2 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 5.8101 7.9325 8.6818 6.995 3.9856 5.3101 6.3101 5.001 6.6191 3.6046 3.2827 4.6251 2.3053 7.6345 2.9383 8.0155 8.3374 2 4.8235 1.691 2.2813 6.7966 2.476 2.5252 3.4006 8.9434 2.5904 1.8107 1.4096 8.5374 1.088 1.687 -1.7726 -1.2356 0.7325 -0.4508 -0.4508 0.5002 0.5002 -1.0268 -0.0362 -1.2356 0.1755 0.7325 -1.7726 -1.0268 -0.0362 1.1277 -1.823 0.0916 -0.4441 -1.823 -1.3595 -2.2349 -2.1856 0.095 1.317 1.7181 0.9384 1.823 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 9 10 10 14 16 8 9 7 16 8 11 7 8 12 9 14 11 12 17 17 0 Compound Canonicalized 5 2011.12.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 399 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 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 00000371C07330004000000000000000000000000001200000002C400000000000005801F800001E04100800000C0C81DE0032C1D2C81208AC032572540083D0A0612838009834304CD80826E2E0D1D184740C66D401E8D90790D0E20E00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 11-ethyl-6-hydroxy-12-methyl-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-ethyl-6-hydroxy-12-methyl-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-ethyl-6-hydroxy-12-methyl-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-ethyl-6-hydroxy-12-methyl-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-ethyl-12-methyl-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-ethyl-6-hydroxy-12-methyl-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/C13H12N2O2S/c1-3-8-6(2)4-7-11-12(18-13(7)14-8)9(16)5-10(17)15-11/h4-5H,3H2,1-2H3,(H2,15,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QWMOYZZAFHNQKO-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 2.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.06194880 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C13H12N2O2S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.31 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=NC2=C(C=C1C)C3=C(S2)C(=CC(=O)N3)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1=NC2=C(C=C1C)C3=C(S2)C(=CC(=O)N3)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 2021.05.07 260.06194880 18 0 0 0 0 0 0 0 1 -1