
 635318-11-5

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.0973    1.1560    0.3629 C   0  0  0  0  0
   -0.4302    1.2653    0.4028 C   0  0  0  0  0
   -1.0880   -0.0657    0.0729 C   0  0  0  0  0
   -0.8011   -1.3987    0.7497 C   0  0  0  0  0
   -0.1801   -1.0750   -0.5802 C   0  0  0  0  0
    1.4597   -0.3156   -0.5651 S   0  0  0  0  0
    1.7214    0.0627   -1.9394 O   0  0  0  0  0
    2.3408   -1.1943    0.1723 O   0  0  0  0  0
   -0.0135   -1.5620    1.9823 C   0  0  0  0  0
    0.5600   -0.6612    2.5667 O   0  0  0  0  0
    0.0125   -2.8325    2.4148 O   0  0  0  0  0
   -0.8953    1.8139    1.7675 C   0  0  0  0  0
   -1.7384    1.3349    2.5092 O   0  0  0  0  0
   -0.3222    3.0040    2.0668 O   0  0  0  0  0
   -0.9181    2.2024   -0.6459 N   0  0  0  0  0
    1.5732    2.0043   -0.1403 H   0  0  0  0  0
    1.5584    1.0705    1.3486 H   0  0  0  0  0
   -2.1054    0.0509   -0.2888 H   0  0  0  0  0
   -1.6170   -2.1179    0.7016 H   0  0  0  0  0
   -0.5032   -1.5894   -1.4715 H   0  0  0  0  0
    0.5822   -2.8071    3.2129 H   0  0  0  0  0
   -0.7416    3.2474    2.9204 H   0  0  0  0  0
   -0.4749    1.9990   -1.5437 H   0  0  0  0  0
   -0.6182    3.1496   -0.3974 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  3  1  0  0  0
  2 15  1  0  0  0
  2 12  1  0  0  0
  3  5  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4  9  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  8  2  0  0  0
  6  7  2  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 21  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 22  1  0  0  0
 15 23  1  0  0  0
 15 24  1  0  0  0
M  END

>  <Chemical Name>
635318-11-5

>  <PubChem CID>
9834591

>  <Formula>
C7H9NO6S

>  <Molecular Weight>
235.210000

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

>  <XlogP>
-4.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C7H9NO6S/c8-7(6(11)12)1-15(13,14)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>
AVDUGNCTZRCAHH-MDASVERJSA-N

