70598900 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 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 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 15 15 15 16 16 16 7 10 11 12 30 14 31 14 7 9 11 8 17 11 12 18 10 14 19 13 20 15 21 16 22 23 24 25 26 27 28 29 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 1 1 1 1 1 1 7 1 6 8 17 1 1 8 7 11 12 18 1 1 9 6 10 14 19 1 1 10 1 9 13 20 1 1 12 3 8 15 21 3 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 5.6314 2.9665 3.2273 6.9186 5.2713 4.6804 4.6804 3.6721 5.6314 6.2192 3.6721 2.9665 7.2192 5.9405 2 7.7192 4.5491 3.0991 5.193 6.5007 2.529 7.1116 7.8018 1.8408 1.4008 2.1592 8.2562 8.0292 7.1823 2.7898 7.1102 0.7791 -1.2426 2.1482 -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 0.2376 -1.2773 0.5225 1.6221 -0.6405 -0.2419 1.5252 0.7668 0.3268 0.5261 1.3731 1.1462 2.5875 -2.5875 6 5 5 6 3 7 8 9 10 12 17 12 14 13 3 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 335 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0723800400000000000000000000000580160000000000000000580000000000000001E04000800000D3CE5C00682080300020808000190180000000040001000000188000002101E208020044000062600B000008800000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5R,6R)-3-ethyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5R,6R)-3-ethyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>R</I>,5<I>R</I>,6<I>R</I>)-3-ethyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5R,6R)-3-ethyl-6-(1-hydroxyethyl)-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5R,6R)-3-ethyl-6-(1-hydroxyethyl)-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5R,6R)-3-ethyl-6-(1-hydroxyethyl)-7-keto-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H15NO4S/c1-3-5-7(10(14)15)11-8(13)6(4(2)12)9(11)16-5/h4-7,9,12H,3H2,1-2H3,(H,14,15)/t4?,5-,6-,7+,9-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UERVCTCTZFAYCJ-KWMVDUETSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.07217913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H15NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.30 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC1C(N2C(S1)C(C2=O)C(C)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC[C@@H]1[C@H](N2[C@H](S1)[C@@H](C2=O)C(C)O)C(=O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 103 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.07217913 16 5 4 1 0 0 0 0 1 -1