
 CHEMBL8839

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.6420    1.4028    0.2635 C   0  0  0  0  0
   -0.8712    1.1058    0.3722 C   0  0  0  0  0
   -1.1617   -0.3166   -0.0682 C   0  0  0  0  0
   -0.4982   -1.5856    0.4329 C   0  0  0  0  0
   -0.0062   -0.9204   -0.8246 C   0  0  0  0  0
    1.3460    0.1788   -0.9037 S   0  0  0  0  0
    0.2415   -1.6744    1.7039 C   0  0  0  0  0
    0.9075   -0.7926    2.2173 O   0  0  0  0  0
    0.0920   -2.8722    2.3039 O   0  0  0  0  0
   -1.3717    1.4079    1.7952 C   0  0  0  0  0
   -1.8524    0.6234    2.5981 O   0  0  0  0  0
   -1.2838    2.7252    2.1072 O   0  0  0  0  0
   -1.6382    1.9555   -0.5889 N   0  0  0  0  0
    0.8386    2.4129   -0.1134 H   0  0  0  0  0
    1.1583    1.3313    1.2241 H   0  0  0  0  0
   -2.1744   -0.4459   -0.4355 H   0  0  0  0  0
   -1.0758   -2.4919    0.2512 H   0  0  0  0  0
   -0.2235   -1.4233   -1.7610 H   0  0  0  0  0
    0.5887   -2.7718    3.1423 H   0  0  0  0  0
   -1.6830    2.7692    3.0021 H   0  0  0  0  0
   -1.1673    1.9192   -1.4937 H   0  0  0  0  0
   -1.5574    2.9250   -0.2721 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 14  1  0  0  0
  1 15  1  0  0  0
  2  3  1  0  0  0
  2 13  1  0  0  0
  2 10  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 19  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 20  1  0  0  0
 13 21  1  0  0  0
 13 22  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL8839

>  <PubChem CID>
10198133

>  <Formula>
C7H9NO4S

>  <Molecular Weight>
203.212000

>  <IUPAC Name>
(1R,4S,5S,6S)-4-amino-2-thiabicyclo[3.1.0]hexane-4,6-dicarboxylic acid

>  <XlogP>
-3.500

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

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

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

>  <InChI Std. ID>
InChI=1S/C7H9NO4S/c8-7(6(11)12)1-13-4-2(3(4)7)5(9)10/h2-4H,1,8H2,(H,9,10)(H,11,12)/t2-,3-,4+,7+/m1/s1

>  <InChI Key>
QBHIOYZCUZBIEN-MDASVERJSA-N

