70548402 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 32 33 34 35 36 16 8 8 8 8 8 7 6 6 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 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 18 19 19 19 8 11 13 18 12 16 33 16 18 8 10 12 9 20 12 13 21 11 16 22 14 15 17 23 24 25 26 27 28 29 30 31 32 19 34 35 36 1 1 1 1 2 1 1 2 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 1 1 1 1 8 1 7 9 20 1 1 9 8 12 13 21 3 1 10 7 16 11 22 2 1 13 2 9 17 23 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 32 33 34 35 36 7.3036 3.6721 4.6386 6.9434 8.5907 3.2273 6.3525 6.3525 5.3442 7.3036 7.8913 5.3442 4.6386 8.7004 8.7004 7.6126 4.8994 2.9665 2 6.2213 4.7712 6.8652 4.4769 9.0648 9.202 8.3359 8.3359 9.202 9.0648 5.4979 5.0611 4.3008 7.135 1.8408 1.4008 2.1592 1.0405 1.1874 -0.9812 -2.2717 -1.7365 2.8614 -0.2685 0.7315 0.7357 -0.5775 0.2315 -0.2726 1.4442 0.8193 -0.3563 -1.5286 2.4096 1.896 1.6391 1.5713 0.499 -1.0159 0.8457 0.3177 1.1837 1.3209 -0.8578 -0.7207 0.1453 2.2479 3.0082 2.5713 -2.8614 2.2383 1.4799 1.0399 6 3 6 3 8 9 10 13 20 12 16 17 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 449 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 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 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0723800400000000000000000000000580160000000000000000580000000000000001E04000800000D3CE5C00682080300060808000190180000000040001000000188000002001C208020064000062600B000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R)-6-(1-acetoxyethyl)-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)-6-(1-acetyloxyethyl)-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-(1-acetyloxyethyl)-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)-6-(1-acetyloxyethyl)-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)-6-(1-acetyloxyethyl)-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)-6-(1-acetoxyethyl)-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/C12H17NO5S/c1-5(18-6(2)14)7-9(15)13-8(11(16)17)12(3,4)19-10(7)13/h5,7-8,10H,1-4H3,(H,16,17)/t5?,7?,8-,10+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GFSMCADOJGVLNL-HOSDLUMRSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.08274382 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H17NO5S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.33 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)OC(=O)C SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC(C1[C@@H]2N(C1=O)[C@H](C(S2)(C)C)C(=O)O)OC(=O)C Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 109 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 287.08274382 19 4 2 2 0 0 0 0 1 -1