
 CHEMBL2381646

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.7967    1.4680    0.0703 C   0  0  0  0  0
   -0.7188    1.2553    0.1991 C   0  0  0  0  0
   -0.9490   -0.1569   -0.2534 C   0  0  0  0  0
   -0.8407   -1.3505    0.6635 C   0  0  0  0  0
    0.3554   -0.9078   -0.1672 C   0  0  0  0  0
    1.4483    0.0724    0.2264 C   0  0  0  0  0
    2.6638    0.0202   -0.7358 C   0  0  0  0  0
    2.6858   -0.4018   -1.8817 O   0  0  0  0  0
    3.7762    0.5908   -0.2085 O   0  0  0  0  0
    1.9101   -0.2266    1.5893 N   0  0  0  0  0
   -0.9217   -1.2552    2.1343 C   0  0  0  0  0
   -0.5684   -0.3048    2.8148 O   0  0  0  0  0
   -1.4518   -2.3590    2.6970 O   0  0  0  0  0
   -1.4795    2.1774   -0.6329 N   0  0  0  0  0
    1.0400    1.8840   -0.9177 H   0  0  0  0  0
    1.1649    2.1962    0.8024 H   0  0  0  0  0
   -1.0411    1.4000    1.2329 H   0  0  0  0  0
   -1.5416   -0.2591   -1.1534 H   0  0  0  0  0
   -1.3286   -2.2511    0.2932 H   0  0  0  0  0
    0.6327   -1.5546   -0.9922 H   0  0  0  0  0
    4.4503    0.4670   -0.9091 H   0  0  0  0  0
    1.1905    0.0596    2.2616 H   0  0  0  0  0
    2.7171    0.3702    1.7847 H   0  0  0  0  0
   -1.4356   -2.1646    3.6564 H   0  0  0  0  0
   -1.1466    2.1400   -1.5953 H   0  0  0  0  0
   -1.3132    3.1321   -0.3162 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 17  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 11  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6 10  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 21  1  0  0  0
 10 22  1  0  0  0
 10 23  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 24  1  0  0  0
 14 25  1  0  0  0
 14 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2381646

>  <PubChem CID>
71681824

>  <Formula>
C8H12N2O4

>  <Molecular Weight>
200.194000

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

>  <XlogP>
-6.7

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(C2C(C2C1(C(=O)O)N)C(=O)O)N

>  <Isomeric SMILES>
C1[C@H]([C@H]2[C@@H]([C@H]2[C@@]1(C(=O)O)N)C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C8H12N2O4/c9-2-1-8(10,7(13)14)5-3(2)4(5)6(11)12/h2-5H,1,9-10H2,(H,11,12)(H,13,14)/t2-,3+,4+,5+,8+/m1/s1

>  <InChI Key>
BIHSLTSGYFDSHV-RTHBWCHNSA-N

