70363492 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 16 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 16 16 16 17 17 17 8 11 12 13 28 14 17 15 29 15 8 10 12 9 18 12 13 19 11 15 20 14 21 16 22 23 24 25 26 27 30 31 32 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 8 1 7 9 18 3 1 9 8 13 12 19 2 1 10 7 11 15 20 3 1 11 1 10 14 21 3 1 13 3 9 16 22 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 5.6314 2.9665 3.2273 7.7192 6.9186 5.2713 4.6804 4.6804 3.6721 5.6314 6.2192 3.6721 2.9665 7.2192 5.9405 2 8.7192 4.5491 2.8865 5.0304 6.6051 2.529 7.1116 7.8018 1.8408 1.4008 2.1592 2.7898 7.1102 8.7192 9.3392 8.7192 0.7791 -1.2426 2.1482 0.8361 -1.9979 -2.5331 -0.5299 0.4701 0.4743 -0.8389 -0.0299 -0.534 1.1828 -0.0299 -1.79 0.926 0.8361 1.3099 0.1498 -1.4399 0.7275 1.6221 -0.6405 -0.2419 1.5252 0.7668 0.3268 2.5875 -2.5875 0.2161 0.8361 1.4562 3 5 3 3 5 8 9 10 11 13 18 19 20 21 3 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 350 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.408 Cactvs xemistry.com 2012.11.26 2 Count Rotatable Bond 5 E_NROTBONDS 3.408 Cactvs xemistry.com 2012.11.26 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0723800400000000000000000000000580160000000000000000580000000000000001E04000800000D3CE5C00682080300060808000190180000000040001000000188000002101C208020044000062600B000004200000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 (6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name CAS-like Style 1 2.2.0 LexiChem openeye.com 2012.11.26 (6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Preferred 1 2.2.0 LexiChem openeye.com 2012.11.26 (6S)-6-[(1R)-1-hydroxyethyl]-3-(methoxymethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Systematic 1 2.2.0 LexiChem openeye.com 2012.11.26 (6S)-3-(methoxymethyl)-6-[(1R)-1-oxidanylethyl]-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Traditional 1 2.2.0 LexiChem openeye.com 2012.11.26 (6S)-6-[(1R)-1-hydroxyethyl]-7-keto-3-(methoxymethyl)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid InChI Standard 1 1.0.4 InChI iupac.org 2012.11.26 InChI=1S/C10H15NO5S/c1-4(12)6-8(13)11-7(10(14)15)5(3-16-2)17-9(6)11/h4-7,9,12H,3H2,1-2H3,(H,14,15)/t4-,5?,6+,7?,9?/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 ILGFYPRHDGCOBW-HEUIXQFLSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2012.11.26 -0.1 Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 261.067094 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C10H15NO5S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 261.2948 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC(C1C2N(C1=O)C(C(S2)COC)C(=O)O)O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C[C@H]([C@@H]1C2N(C1=O)C(C(S2)COC)C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 112 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 261.067094 17 5 2 3 0 0 0 0 1 2