74083581 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 19 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 5 -1 1 2 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 10 11 11 13 13 14 14 14 15 15 15 17 17 17 5 8 11 12 13 31 16 16 8 10 12 9 18 12 13 19 11 16 20 14 15 17 21 22 23 24 25 26 27 28 29 30 7 1 1 2 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 8 2 7 9 18 3 1 9 8 12 13 19 3 1 10 7 11 16 20 3 1 13 4 9 17 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 6.0178 6.069 3.404 2.4375 5.7088 7.3561 5.1179 5.1179 4.1096 6.069 6.6567 4.1096 3.404 7.4658 7.4658 6.378 3.6648 5.0222 3.5366 5.6305 2.9665 7.8302 7.9673 7.1013 7.1013 7.9673 7.8302 4.2633 3.8265 3.0662 2 -2.8162 1.4471 -0.5746 1.594 -1.8651 -1.3299 0.1381 1.1381 1.1422 -0.1709 0.6381 0.1339 1.8508 1.2259 0.0503 -1.122 2.8162 1.7506 0.9056 -0.6093 2.2901 0.7243 1.5903 1.7275 -0.4513 -0.3141 0.5519 2.6545 3.4147 2.9779 2.0333 3 3 3 3 8 9 10 13 2 12 16 4 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 362 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 1 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 00000371C0723800404000000000000000000000580160000000000000000580000000000000001E04000800000D3CE5C00682080300020808000190180000000040001000000188000002101C208020044000062600B000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;6-(1-hydroxyethyl)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;6-(1-hydroxyethyl)-3,3-dimethyl-7-oxidanylidene-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 potassium;6-(1-hydroxyethyl)-7-keto-3,3-dimethyl-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C10H15NO4S.K/c1-4(12)5-7(13)11-6(9(14)15)10(2,3)16-8(5)11;/h4-6,8,12H,1-3H3,(H,14,15);/q;+1/p-1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 WFRGOJUCNMOEPE-UHFFFAOYSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.02806059 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H14KNO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.39 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1C2N(C1=O)C(C(S2)(C)C)C(=O)[O-])O.[K+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1C2N(C1=O)C(C(S2)(C)C)C(=O)[O-])O.[K+] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 106 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 283.02806059 17 4 0 4 0 0 0 0 2 -1