22817279 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 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 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 7 10 11 12 30 15 31 15 7 9 11 8 17 11 12 18 10 15 19 13 14 16 20 21 22 23 24 25 26 27 28 29 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 7 1 6 8 17 1 1 8 7 11 12 18 1 1 9 6 15 10 19 2 1 12 3 16 8 20 2 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 6.069 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 4.9866 3.324 5.6305 3.2423 7.8302 7.9673 7.1013 7.1013 7.9673 7.8302 4.2633 3.8265 3.0662 2 5.9004 1.2664 -0.7553 1.4133 -2.0458 -1.5106 -0.0426 0.9574 0.9615 -0.3516 0.4574 -0.0468 1.6701 1.0452 -0.1304 -1.3027 2.6355 1.7972 0.6371 -0.79 1.0716 0.5436 1.4096 1.5468 -0.632 -0.4948 0.3712 2.4738 3.234 2.7972 1.8526 -2.6355 6 6 6 5 7 8 9 12 17 18 15 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 357 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 (2S,5R,6R)-6-[(1S)-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,6R)-6-[(1S)-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>R</I>)-6-[(1<I>S</I>)-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,6R)-6-[(1S)-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,6R)-3,3-dimethyl-6-[(1S)-1-oxidanylethyl]-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,6R)-6-[(1S)-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/C10H15NO4S/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)/t4-,5+,6-,8+/m0/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 MPTLCUDUQPXSPL-SKHQTKALSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 1.3 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.07217913 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C10H15NO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 245.30 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 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C[C@@H]([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 2021.05.07 245.07217913 16 4 4 0 0 0 0 0 1 -1