
 CHEMBL90501

 24 25  0  0  0  0  0  0  0  0999 V2000
    1.3071    0.2535    0.4184 C   0  0  0  0  0
    0.2593    1.1214   -0.3472 C   0  0  0  0  0
   -1.0579    0.8362    0.3896 C   0  0  0  0  0
   -0.9495   -0.7001    0.5258 C   0  0  0  0  0
    0.4049   -0.8886   -0.1834 C   0  0  0  0  0
    0.4466    0.0319   -1.4683 C   0  0  0  0  0
   -0.6072   -0.1222   -2.5891 C   0  0  0  0  0
   -1.8039    0.1395   -2.5641 O   0  0  0  0  0
   -0.0826   -0.5928   -3.7466 O   0  0  0  0  0
   -0.9364   -1.1316    2.0052 C   0  0  0  0  0
    0.0018   -1.5830    2.6422 O   0  0  0  0  0
   -2.1441   -0.9705    2.5980 O   0  0  0  0  0
   -2.0334   -1.4307   -0.1603 N   0  0  0  0  0
    2.3397    0.2997    0.0508 H   0  0  0  0  0
    1.3377    0.3710    1.5053 H   0  0  0  0  0
    0.5224    2.1536   -0.5757 H   0  0  0  0  0
   -1.0911    1.3499    1.3569 H   0  0  0  0  0
   -1.9231    1.1664   -0.1937 H   0  0  0  0  0
    0.8397   -1.8866   -0.2514 H   0  0  0  0  0
    1.4459    0.0710   -1.9351 H   0  0  0  0  0
   -0.8507   -0.6421   -4.3535 H   0  0  0  0  0
   -1.9998   -1.3156    3.5040 H   0  0  0  0  0
   -2.3122   -0.9264   -1.0091 H   0  0  0  0  0
   -2.8644   -1.3769    0.4373 H   0  0  0  0  0
  1  5  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  6  1  0  0  0
  2 16  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  4 10  1  0  0  0
  5  6  1  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 21  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 22  1  0  0  0
 13 23  1  0  0  0
 13 24  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL90501

>  <PubChem CID>
44322921

>  <Formula>
C8H11NO4

>  <Molecular Weight>
185.179000

>  <IUPAC Name>
(3S,5S)-3-aminobicyclo[2.1.1]hexane-3,5-dicarboxylic acid

>  <XlogP>
-3.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1C2CC(C1C2C(=O)O)(C(=O)O)N

>  <Isomeric SMILES>
C1C2C[C@](C1[C@H]2C(=O)O)(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C8H11NO4/c9-8(7(12)13)2-3-1-4(8)5(3)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3?,4?,5-,8-/m0/s1

>  <InChI Key>
JCGJEPFYMOHIDP-JYLBIAAUSA-N

