58618680 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 16 11 8 8 8 8 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 2 1 5 -1 1 1 2 3 4 4 5 6 7 7 7 8 8 9 9 9 10 10 11 11 11 13 13 14 14 14 15 15 15 8 9 5 12 13 28 16 16 8 10 12 11 17 10 14 15 16 18 12 13 19 20 21 22 23 24 25 26 27 1 1 7 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 8 1 7 11 17 1 1 10 7 16 9 18 2 1 11 8 12 13 19 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 6.069 6.0178 3.404 2.4375 5.7088 7.3561 5.1179 5.1179 6.6567 6.069 4.1096 4.1096 3.404 7.4658 7.4658 6.378 4.9866 5.6305 3.5366 3.9126 3.1431 7.8302 7.9673 7.1013 7.1013 7.9673 7.8302 2 1.8386 -2.4247 -0.1832 1.9854 -1.4737 -0.9384 0.5296 1.5296 1.0296 0.2205 1.5337 0.5254 2.2422 1.6173 0.4418 -0.7305 2.3694 -0.2179 1.297 2.5968 2.8047 1.1157 1.9818 2.1189 -0.0598 0.0773 0.9434 2.4247 6 6 3 8 10 11 17 16 13 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 336 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 00000371C0723820400000000000000000000000580160000000000000000580000000000000001E04000800000D28E5C00682080300020808000190180000000040001000000188000002101C200020044000062600B000000000000800000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 sodium;(2S,5R)-6-(hydroxymethyl)-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 sodium;(2S,5R)-6-(hydroxymethyl)-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 sodium;(2<I>S</I>,5<I>R</I>)-6-(hydroxymethyl)-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 sodium;(2S,5R)-6-(hydroxymethyl)-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 sodium;(2S,5R)-6-(hydroxymethyl)-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 sodium;(2S,5R)-7-keto-3,3-dimethyl-6-methylol-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H13NO4S.Na/c1-9(2)5(8(13)14)10-6(12)4(3-11)7(10)15-9;/h4-5,7,11H,3H2,1-2H3,(H,13,14);/q;+1/p-1/t4?,5-,7+;/m0./s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 OCJSQFMUNPNIOB-CQLPQIHWSA-M Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.03847332 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C9H12NNaO4S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 253.25 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1(C(N2C(S1)C(C2=O)CO)C(=O)[O-])C.[Na+] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1([C@@H](N2[C@H](S1)C(C2=O)CO)C(=O)[O-])C.[Na+] 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 2021.05.07 253.03847332 16 3 2 1 0 0 0 0 2 -1