
 CHEMBL2381647

 26 27  0  0  0  0  0  0  0  0999 V2000
    0.8392    1.4834   -0.0179 C   0  0  0  0  0
   -0.6751    1.3019    0.1676 C   0  0  0  0  0
   -0.9409   -0.1300   -0.1932 C   0  0  0  0  0
   -0.8081   -1.2757    0.7812 C   0  0  0  0  0
    0.3565   -0.8937   -0.1205 C   0  0  0  0  0
    1.4763    0.0867    0.1861 C   0  0  0  0  0
    2.6575   -0.0364   -0.8108 C   0  0  0  0  0
    2.6223   -0.4793   -1.9496 O   0  0  0  0  0
    3.8110    0.4911   -0.3310 O   0  0  0  0  0
    1.9763   -0.1473    1.5493 N   0  0  0  0  0
   -0.8008   -1.1138    2.2480 C   0  0  0  0  0
   -0.4806   -0.1058    2.8589 O   0  0  0  0  0
   -1.1842   -2.2315    2.8950 O   0  0  0  0  0
   -1.4449    2.1847   -0.6978 N   0  0  0  0  0
    1.0593    1.8484   -1.0312 H   0  0  0  0  0
    1.2401    2.2399    0.6671 H   0  0  0  0  0
   -0.9656    1.5131    1.1990 H   0  0  0  0  0
   -1.5735   -0.2735   -1.0599 H   0  0  0  0  0
   -1.3244   -2.1866    0.4811 H   0  0  0  0  0
    0.5931   -1.5843   -0.9221 H   0  0  0  0  0
    4.4564    0.3206   -1.0476 H   0  0  0  0  0
    1.2972    0.2153    2.2263 H   0  0  0  0  0
    2.8165    0.4223    1.6756 H   0  0  0  0  0
   -1.1039   -1.9941    3.8412 H   0  0  0  0  0
   -1.1386    2.0854   -1.6647 H   0  0  0  0  0
   -1.2582    3.1538   -0.4431 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>
CHEMBL2381647

>  <PubChem CID>
11275666

>  <Formula>
C8H12N2O4

>  <Molecular Weight>
200.194000

>  <IUPAC Name>
(1S,2S,4S,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-/m0/s1

>  <InChI Key>
BIHSLTSGYFDSHV-FJNNMDBYSA-N

