70680591 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 11 11 12 12 14 14 14 7 12 10 11 24 13 25 13 7 9 10 8 15 10 11 16 12 13 17 14 18 19 20 21 22 23 1 1 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 1 6 8 15 1 1 8 7 11 10 16 2 1 9 6 12 13 17 3 1 11 3 8 14 18 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 5.6314 2.9665 3.2273 6.9186 5.2713 4.6804 4.6804 3.6721 5.6314 3.6721 2.9665 6.2192 5.9405 2 4.5491 2.8865 5.193 2.529 6.68 6.68 1.8408 1.4008 2.1592 2.7898 7.1102 0.7791 -1.2426 2.1482 -1.9979 -2.5331 -0.5299 0.4701 0.4743 -0.8389 -0.534 1.1828 -0.0299 -1.79 0.926 1.3099 0.1498 -1.2773 1.6221 -0.4447 0.385 1.5252 0.7668 0.3268 2.5875 -2.5875 6 5 3 5 7 8 9 11 15 16 13 3 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.408 Cactvs xemistry.com 2012.11.26 295 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.408 Cactvs xemistry.com 2012.11.26 5 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.408 Cactvs xemistry.com 2012.11.26 00000371C0723800400000000000000000000000580160000000000000000580000000000000001E04000800000D3CE5C00682080300020808000190180000000040001000000188000002101C208020044000022600B000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.2.0 LexiChem openeye.com 2012.11.26 (5R,6S)-6-[(1R)-1-hydroxyethyl]-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 (5R,6S)-6-[(1R)-1-hydroxyethyl]-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 (5R,6S)-6-[(1R)-1-hydroxyethyl]-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 (5R,6S)-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 (5R,6S)-6-[(1R)-1-hydroxyethyl]-7-keto-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/C8H11NO4S/c1-3(10)5-6(11)9-4(8(12)13)2-14-7(5)9/h3-5,7,10H,2H2,1H3,(H,12,13)/t3-,4?,5+,7-/m1/s1 InChIKey Standard 1 1.0.4 InChI iupac.org 2012.11.26 UKJJIQJFHVIRHC-OUGNTQEPSA-N Mass Exact 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 217.040879 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 C8H11NO4S Molecular Weight 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 217.24224 SMILES Canonical 1 1.9.0 OEChem openeye.com 2012.11.26 CC(C1C2N(C1=O)C(CS2)C(=O)O)O SMILES Isomeric 1 1.9.0 OEChem openeye.com 2012.11.26 C[C@H]([C@@H]1[C@@H]2N(C1=O)C(CS2)C(=O)O)O Topological Polar Surface Area 7 E_TPSA 3.408 Cactvs xemistry.com 2012.11.26 103 Weight MonoIsotopic 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 217.040879 14 4 3 1 0 0 0 0 1 2