70359392 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 16 8 8 8 8 7 6 6 6 6 6 6 6 6 6 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 7 9 11 12 27 14 28 14 7 10 11 8 16 11 12 17 10 13 14 18 19 15 20 21 22 23 24 25 26 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 7 1 6 8 16 1 1 8 7 11 12 17 3 1 9 1 10 13 14 3 1 12 3 8 15 20 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 6.069 3.404 2.4375 7.3612 8.3793 5.1179 5.1179 4.1096 6.6567 6.069 4.1096 3.404 7.4658 7.4658 3.6648 4.9866 3.5366 5.8168 6.6059 2.9665 7.8302 7.9673 7.1013 4.2633 3.8265 3.0662 2 7.8628 0.6933 -1.3284 0.8402 -1.698 -0.2967 -0.6157 0.3843 0.3885 -0.1157 -0.9247 -0.6198 1.097 0.4721 -0.7035 2.0624 1.2241 0.1518 -1.4911 -1.2347 1.5363 -0.0295 0.8365 0.9737 1.9007 2.661 2.2241 1.2795 -2.0624 6 3 3 3 7 8 9 12 16 11 13 3 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 334 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 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C0723800400000000000000000000000580160000000000000000580000000000000001E04000800000D14E5C00682080300020808000190180000000040001000000108000000101C208000044000022600A000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5<I>R</I>)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-6-(1-hydroxyethyl)-3-methyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-6-(1-hydroxyethyl)-3-methyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (5R)-6-(1-hydroxyethyl)-7-keto-3-methyl-4-thia-1-azabicyclo[3.2.0]heptane-3-carboxylic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H13NO4S/c1-4(11)5-6(12)10-3-9(2,8(13)14)15-7(5)10/h4-5,7,11H,3H2,1-2H3,(H,13,14)/t4?,5?,7-,9?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SYJRLIXJMGANEP-QAOKHFIYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 231.05652907 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H13NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 231.27 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1C2N(C1=O)CC(S2)(C)C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1[C@@H]2N(C1=O)CC(S2)(C)C(=O)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 2021.05.07 231.05652907 15 4 1 3 0 0 0 0 1 -1