
 CHEMBL2381649

 31 32  0  0  0  0  0  0  0  0999 V2000
    1.2230    2.3159    0.9133 C   0  0  0  0  0
    2.6581    1.8673    0.9770 C   0  0  0  0  0
    3.1591    1.4436    2.0135 O   0  0  0  0  0
    3.3375    1.9706   -0.2138 N   0  0  0  0  0
    4.7413    1.6356   -0.3146 C   0  0  0  0  0
    5.1631    1.2935   -1.7556 C   0  0  0  0  0
    5.6082    2.6350   -2.3774 C   0  0  0  0  0
    6.1544    3.4206   -1.2054 C   0  0  0  0  0
    5.6137    2.8057    0.0596 C   0  0  0  0  0
    5.2908    4.2479   -0.2701 C   0  0  0  0  0
    5.9051    5.3340    0.5209 C   0  0  0  0  0
    7.0457    5.3282    0.9516 O   0  0  0  0  0
    5.0757    6.3755    0.7168 O   0  0  0  0  0
    4.4169    3.3383   -3.0757 C   0  0  0  0  0
    3.2513    3.3325   -2.7073 O   0  0  0  0  0
    4.7819    4.0535   -4.1667 O   0  0  0  0  0
    6.6971    2.3992   -3.3467 N   0  0  0  0  0
    0.9244    2.5862   -0.1031 H   0  0  0  0  0
    1.0914    3.1861    1.5617 H   0  0  0  0  0
    0.5806    1.4996    1.2553 H   0  0  0  0  0
    2.9020    2.4733   -0.9849 H   0  0  0  0  0
    4.9436    0.7817    0.3423 H   0  0  0  0  0
    4.3734    0.7902   -2.3242 H   0  0  0  0  0
    6.0194    0.6065   -1.6993 H   0  0  0  0  0
    7.2204    3.6141   -1.2456 H   0  0  0  0  0
    6.3062    2.5839    0.8623 H   0  0  0  0  0
    4.2731    4.4680   -0.5700 H   0  0  0  0  0
    5.6106    6.9941    1.2564 H   0  0  0  0  0
    3.9520    4.4760   -4.4742 H   0  0  0  0  0
    6.3555    1.7818   -4.0838 H   0  0  0  0  0
    6.8763    3.2880   -3.8230 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>
CHEMBL2381649

>  <PubChem CID>
60096211

>  <Formula>
C10H14N2O5

>  <Molecular Weight>
242.231000

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

>  <InChI Key>
APZIMAYYQKOWFP-ONZQZHTRSA-N

