
 CHEMBL313394

 27 28  0  0  0  0  0  0  0  0999 V2000
   -1.5282    0.9678   -0.2303 C   0  0  0  0  0
   -1.9793   -0.4915   -0.2459 C   0  0  0  0  0
   -0.8326   -1.2655    0.4303 C   0  0  0  0  0
    0.4037   -0.5761   -0.1976 C   0  0  0  0  0
   -0.0246    0.8951   -0.4597 C   0  0  0  0  0
    0.9365    1.3198    0.6807 C   0  0  0  0  0
    1.6878   -0.0181    0.4902 C   0  0  0  0  0
    2.2752   -0.7308    1.7279 C   0  0  0  0  0
    1.7013   -1.0911    2.7481 O   0  0  0  0  0
    3.6077   -0.9545    1.6312 O   0  0  0  0  0
   -0.8684   -2.7673    0.0984 C   0  0  0  0  0
    0.1108   -3.4929   -0.0265 O   0  0  0  0  0
   -2.1092   -3.2897    0.0214 O   0  0  0  0  0
   -0.9353   -1.1141    1.8937 N   0  0  0  0  0
   -2.0304    1.5411   -1.0156 H   0  0  0  0  0
   -1.7655    1.4403    0.7290 H   0  0  0  0  0
   -2.1003   -0.8254   -1.2851 H   0  0  0  0  0
   -2.9475   -0.6234    0.2500 H   0  0  0  0  0
    0.6557   -1.0823   -1.1429 H   0  0  0  0  0
    0.2851    1.2580   -1.4482 H   0  0  0  0  0
    0.4717    1.4466    1.6638 H   0  0  0  0  0
    1.5302    2.2143    0.4679 H   0  0  0  0  0
    2.4797    0.1099   -0.2674 H   0  0  0  0  0
    3.8321   -1.4127    2.4684 H   0  0  0  0  0
   -1.9557   -4.2506   -0.0813 H   0  0  0  0  0
   -0.9718   -0.1377    2.1714 H   0  0  0  0  0
   -0.1022   -1.5024    2.3527 H   0  0  0  0  0
  1  5  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 17  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  6  7  1  0  0  0
  6 21  1  0  0  0
  6 22  1  0  0  0
  7  8  1  0  0  0
  7 23  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 24  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 25  1  0  0  0
 14 26  1  0  0  0
 14 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL313394

>  <PubChem CID>
44322843

>  <Formula>
C9H13NO4

>  <Molecular Weight>
199.206000

>  <IUPAC Name>
(4S,6S)-4-aminobicyclo[3.2.0]heptane-4,6-dicarboxylic acid

>  <XlogP>
-2.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CC(C2C1CC2C(=O)O)(C(=O)O)N

>  <Isomeric SMILES>
C1C[C@](C2C1C[C@@H]2C(=O)O)(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C9H13NO4/c10-9(8(13)14)2-1-4-3-5(6(4)9)7(11)12/h4-6H,1-3,10H2,(H,11,12)(H,13,14)/t4?,5-,6?,9-/m0/s1

>  <InChI Key>
DGIPVQKXSOJANP-GRVJPOFSSA-N

