
 CHEMBL88999

 22 23  0  0  0  0  0  0  0  0999 V2000
    0.7608    1.2817    0.3667 C   0  0  0  0  0
   -0.7831    1.1934    0.3618 C   0  0  0  0  0
   -1.2287   -0.1913   -0.0695 C   0  0  0  0  0
   -0.7870   -1.5197    0.5155 C   0  0  0  0  0
   -0.1119   -0.9705   -0.7131 C   0  0  0  0  0
    1.3811   -0.0686   -0.7049 S   0  0  0  0  0
   -0.1571   -1.6633    1.8388 C   0  0  0  0  0
    0.5228   -0.8309    2.4124 O   0  0  0  0  0
   -0.4288   -2.8554    2.4123 O   0  0  0  0  0
   -1.3475    1.6041    1.7327 C   0  0  0  0  0
   -2.0401    0.9350    2.4840 O   0  0  0  0  0
   -1.0537    2.8895    2.0509 O   0  0  0  0  0
   -1.3522    2.1079   -0.6741 N   0  0  0  0  0
    1.1205    2.2412   -0.0222 H   0  0  0  0  0
    1.1891    1.1795    1.3670 H   0  0  0  0  0
   -2.2179   -0.1959   -0.5163 H   0  0  0  0  0
   -1.4668   -2.3451    0.3114 H   0  0  0  0  0
   -0.3211   -1.4734   -1.6519 H   0  0  0  0  0
    0.0105   -2.7948    3.2854 H   0  0  0  0  0
   -1.5162    3.0175    2.9064 H   0  0  0  0  0
   -0.8299    1.9737   -1.5407 H   0  0  0  0  0
   -1.1564    3.0672   -0.3777 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>
CHEMBL88999

>  <PubChem CID>
10058694

>  <Formula>
C7H9NO4S

>  <Molecular Weight>
203.212000

>  <IUPAC Name>
(4S,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@](C2[C@H](C2S1)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-RSWQVWFLSA-N

