
 CHEMBL2381648

 31 32  0  0  0  0  0  0  0  0999 V2000
    0.9648    2.1193    0.9712 C   0  0  0  0  0
    2.4173    1.7281    0.9877 C   0  0  0  0  0
    2.9835    1.3755    2.0171 O   0  0  0  0  0
    3.0406    1.8184   -0.2339 N   0  0  0  0  0
    4.4512    1.5407   -0.3837 C   0  0  0  0  0
    4.8349    1.1902   -1.8328 C   0  0  0  0  0
    5.2009    2.5372   -2.4943 C   0  0  0  0  0
    5.7557    3.3680   -1.3563 C   0  0  0  0  0
    5.2867    2.7544   -0.0631 C   0  0  0  0  0
    4.8832    4.1724   -0.4089 C   0  0  0  0  0
    5.4764    5.3116    0.3215 C   0  0  0  0  0
    6.5826    5.3114    0.8346 O   0  0  0  0  0
    4.6849    6.3992    0.3301 O   0  0  0  0  0
    3.9572    3.1884   -3.1503 C   0  0  0  0  0
    2.7937    3.0479   -2.7996 O   0  0  0  0  0
    4.2702    4.0621   -4.1372 O   0  0  0  0  0
    6.2355    2.3140   -3.5193 N   0  0  0  0  0
    0.5696    2.1643   -0.0472 H   0  0  0  0  0
    0.8538    3.1000    1.4411 H   0  0  0  0  0
    0.3881    1.3757    1.5287 H   0  0  0  0  0
    2.5418    2.2417   -1.0147 H   0  0  0  0  0
    4.7147    0.7088    0.2795 H   0  0  0  0  0
    4.0470    0.6440   -2.3637 H   0  0  0  0  0
    5.7196    0.5392   -1.7957 H   0  0  0  0  0
    6.8032    3.6301   -1.4396 H   0  0  0  0  0
    6.0077    2.5835    0.7266 H   0  0  0  0  0
    3.8465    4.3378   -0.6794 H   0  0  0  0  0
    5.2061    7.0603    0.8317 H   0  0  0  0  0
    3.4055    4.3979   -4.4512 H   0  0  0  0  0
    7.1138    2.0425   -3.0826 H   0  0  0  0  0
    6.3996    3.2005   -4.0021 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 21  1  0  0  0
  5  9  1  0  0  0
  5  6  1  0  0  0
  5 22  1  0  0  0
  6  7  1  0  0  0
  6 23  1  0  0  0
  6 24  1  0  0  0
  7  8  1  0  0  0
  7 17  1  0  0  0
  7 14  1  0  0  0
  8  9  1  0  0  0
  8 10  1  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 28  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 16 29  1  0  0  0
 17 30  1  0  0  0
 17 31  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2381648

>  <PubChem CID>
70051296

>  <Formula>
C10H14N2O5

>  <Molecular Weight>
242.231000

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

>  <XlogP>
-4.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(=O)NC1CC(C2C1C2C(=O)O)(C(=O)O)N

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

>  <InChI Std. ID>
InChI=1S/C10H14N2O5/c1-3(13)12-4-2-10(11,9(16)17)7-5(4)6(7)8(14)15/h4-7H,2,11H2,1H3,(H,12,13)(H,14,15)(H,16,17)/t4-,5+,6+,7+,10+/m1/s1

>  <InChI Key>
APZIMAYYQKOWFP-OCHAIDQKSA-N

