68116665 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 10 11 12 27 14 28 14 7 9 11 8 16 11 12 17 10 14 18 13 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 1 1 9 6 10 14 18 1 1 10 1 9 13 19 1 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 7.3561 5.7088 5.1179 5.1179 4.1096 6.069 6.6567 4.1096 3.404 7.6567 6.378 3.6648 4.9866 3.5366 5.6305 6.9382 2.9665 7.6567 8.2767 7.6567 4.2633 3.8265 3.0662 2 7.5477 0.9988 -1.0229 1.1456 -1.7782 -2.3134 -0.3102 0.6898 0.6939 -0.6192 0.1898 -0.3144 1.4025 0.1898 -1.5703 2.3679 1.5296 0.4572 -1.0576 0.7422 1.8418 -0.4302 0.1898 0.8098 2.2062 2.9664 2.5296 1.585 -2.3679 6 5 5 6 3 7 8 9 10 12 16 12 14 13 3 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 321 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 00000371C0723800400000000000000000000000580160000000000000000580000000000000001E04000800000D3CE5C00682080300020808000190180000000040001000000188000002101C208020044000062600B000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3R,5R,6R)-6-(1-hydroxyethyl)-3-methyl-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)-6-(1-hydroxyethyl)-3-methyl-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>)-6-(1-hydroxyethyl)-3-methyl-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)-6-(1-hydroxyethyl)-3-methyl-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)-6-(1-hydroxyethyl)-3-methyl-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)-6-(1-hydroxyethyl)-7-keto-3-methyl-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/C9H13NO4S/c1-3(11)5-7(12)10-6(9(13)14)4(2)15-8(5)10/h3-6,8,11H,1-2H3,(H,13,14)/t3?,4-,5-,6+,8-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QCLVSOREDKNTLQ-FUNJPMKXSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 0.4 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 CC1C(N2C(S1)C(C2=O)C(C)O)C(=O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[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 2021.05.07 231.05652907 15 5 4 1 0 0 0 0 1 -1