70021580 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 16 8 8 8 8 7 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 3 3 4 4 5 6 6 6 7 7 8 8 8 9 9 9 10 10 12 12 13 13 13 14 14 14 16 16 16 17 17 17 7 10 11 12 30 15 34 15 7 9 11 8 18 11 12 19 10 15 20 13 14 16 21 22 23 24 25 26 27 17 28 29 31 32 33 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 1 1 1 1 7 1 6 8 18 1 1 8 7 11 12 19 1 1 9 6 15 10 20 2 1 12 3 8 16 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 32 33 34 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 2.9591 4.9866 3.5366 5.6305 2.9665 7.8302 7.9673 7.1013 7.1013 7.9673 7.8302 4.2261 4.0214 2 3.3984 2.5216 2.5198 5.9004 0.9121 -1.1096 1.059 -2.4001 -1.8649 -0.3969 0.6031 0.6073 -0.7059 0.1031 -0.401 1.3158 0.6909 -0.4847 -1.657 2.2812 2.9898 1.4429 0.3706 -1.1443 1.7551 0.1893 1.0553 1.1925 -0.9863 -0.8491 0.0169 2.018 2.7884 1.4983 3.4273 3.4291 2.5523 -2.9898 6 5 6 3 7 8 9 12 18 12 15 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 371 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 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0723800400000000000000000000000580160000000000000000580000000000000001E04000800000D3CE5C00682080300020808000190180000000040001000000188000002101E208020044000062600B000001800000C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2S,5R,6R)-6-(1-hydroxypropyl)-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,6R)-6-(1-hydroxypropyl)-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>R</I>)-6-(1-hydroxypropyl)-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,6R)-6-(1-hydroxypropyl)-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,6R)-3,3-dimethyl-7-oxidanylidene-6-(1-oxidanylpropyl)-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,6R)-6-(1-hydroxypropyl)-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/C11H17NO4S/c1-4-5(13)6-8(14)12-7(10(15)16)11(2,3)17-9(6)12/h5-7,9,13H,4H2,1-3H3,(H,15,16)/t5?,6-,7+,9-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 PUCBERLJDFCKPP-YVPPNDTHSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.9 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.08782920 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C11H17NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 259.32 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC(C1C2N(C1=O)C(C(S2)(C)C)C(=O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCC([C@H]1[C@@H]2N(C1=O)[C@H](C(S2)(C)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 2021.05.07 259.08782920 17 4 3 1 0 0 0 0 1 -1