70578601 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 35 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 2 2 3 4 4 5 5 6 7 7 7 8 8 9 9 10 10 10 11 11 13 13 14 14 14 15 15 15 17 17 17 9 8 11 12 13 30 16 31 16 8 10 12 9 18 12 13 11 16 19 14 15 17 20 21 22 23 24 25 26 27 28 29 1 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 8 2 7 9 18 1 1 9 1 12 8 13 2 1 10 7 16 11 19 2 1 13 4 9 17 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 29 30 31 4.1203 6.0775 3.4126 2.62 5.7174 7.3647 5.1265 5.1265 4.1182 6.0775 6.6653 4.1182 3.1182 7.4744 7.4744 6.3866 2.6164 4.9953 5.6392 3.4293 7.8388 7.976 7.1099 7.1099 7.976 7.8388 2.0801 2.3053 3.1527 2 5.909 2.2985 1.6034 -0.4183 2.1676 -1.7088 -1.1736 0.2944 1.2944 1.2985 -0.0147 0.7944 0.2902 1.3006 1.3822 0.2066 -0.9657 0.4356 2.1342 -0.4531 1.8369 0.8806 1.7466 1.8837 -0.295 -0.1578 0.7082 0.7467 -0.1007 0.1245 2.1689 -2.2985 6 6 6 3 8 9 10 13 18 1 16 4 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 402 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 00000371C0723800401000000000000000000000580160000000000000000580000000000000001E04400800018C3CE5C00682080300020808000190180000000040001000000188002022101C208020044000062600B000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R,6S)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-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 (2S,5R,6S)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-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>S</I>,5<I>R</I>,6<I>S</I>)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-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 (2S,5R,6S)-6-bromo-6-(1-hydroxyethyl)-3,3-dimethyl-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 (2S,5R,6S)-6-bromanyl-6-(1-hydroxyethyl)-3,3-dimethyl-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 (2S,5R,6S)-6-bromo-6-(1-hydroxyethyl)-7-keto-3,3-dimethyl-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/C10H14BrNO4S/c1-4(13)10(11)7(16)12-5(6(14)15)9(2,3)17-8(10)12/h4-5,8,13H,1-3H3,(H,14,15)/t4?,5-,8+,10-/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 QCYNTSDGSFNMPB-GGRIWUMRSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.98269 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H14BrNO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 324.19 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1(C2N(C1=O)C(C(S2)(C)C)C(=O)O)Br)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC([C@]1([C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)Br)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 2021.05.07 322.98269 17 4 3 1 0 0 0 0 1 -1