
 CHEMBL218710

 23 24  0  0  0  0  0  0  0  0999 V2000
    0.9337    1.2408    0.2546 C   0  0  0  0  0
   -0.5862    1.2648    0.4151 C   0  0  0  0  0
   -1.1534   -0.1007    0.1396 C   0  0  0  0  0
   -0.6943   -1.4340    0.7021 C   0  0  0  0  0
   -0.2455   -0.9890   -0.6613 C   0  0  0  0  0
    1.3858   -0.1508   -0.8309 S   0  0  0  0  0
    2.3689   -1.0078   -0.0936 O   0  0  0  0  0
    0.2428   -1.6952    1.8043 C   0  0  0  0  0
    0.6316   -2.8139    2.0945 O   0  0  0  0  0
    0.5748   -0.6237    2.5444 O   0  0  0  0  0
   -0.9850    1.8040    1.8030 C   0  0  0  0  0
   -1.7700    1.3128    2.5986 O   0  0  0  0  0
   -0.4454    3.0223    2.0560 O   0  0  0  0  0
   -1.2090    2.1572   -0.6079 N   0  0  0  0  0
    1.3179    2.1583   -0.2061 H   0  0  0  0  0
    1.4685    1.1328    1.2018 H   0  0  0  0  0
   -2.2110   -0.0599   -0.1068 H   0  0  0  0  0
   -1.4702   -2.1989    0.6974 H   0  0  0  0  0
   -0.6371   -1.4964   -1.5318 H   0  0  0  0  0
    1.1914   -1.0101    3.2028 H   0  0  0  0  0
   -0.8439    3.2631    2.9202 H   0  0  0  0  0
   -0.8174    1.9637   -1.5279 H   0  0  0  0  0
   -0.9495    3.1219   -0.3862 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 11  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  4  5  1  0  0  0
  4  8  1  0  0  0
  4 18  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  7  2  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 20  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 21  1  0  0  0
 14 22  1  0  0  0
 14 23  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL218710

>  <PubChem CID>
10353365

>  <Formula>
C7H9NO5S

>  <Molecular Weight>
219.211000

>  <IUPAC Name>
(1R,4S,5S,6S)-4-amino-2-oxo-2$l^{4}-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

>  <XlogP>
-5.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1C(C2C(C2S1=O)C(=O)O)(C(=O)O)N

>  <Isomeric SMILES>
C1[C@]([C@@H]2[C@H]([C@@H]2S1=O)C(=O)O)(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C7H9NO5S/c8-7(6(11)12)1-14(13)4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+,14?/m1/s1

>  <InChI Key>
PYCDNJSXQRXRFH-BPOMBSSQSA-N

