
 CHEMBL195500

 27 28  0  0  0  0  0  0  0  0999 V2000
    1.3538    0.6585    0.4243 C   0  0  0  0  0
    2.6990    0.0736    0.0148 C   0  0  0  0  0
    2.6065   -1.4006   -0.4245 C   0  0  0  0  0
    2.5347   -1.3919   -1.9704 C   0  0  0  0  0
    3.2294   -0.1074   -2.3698 C   0  0  0  0  0
    3.3379    0.7766   -1.1555 C   0  0  0  0  0
    2.5686    1.2616   -2.3638 C   0  0  0  0  0
    3.1256    2.3541   -3.1895 C   0  0  0  0  0
    4.2542    2.3797   -3.6507 O   0  0  0  0  0
    2.2627    3.3717   -3.3661 O   0  0  0  0  0
    1.0765   -1.5410   -2.4654 C   0  0  0  0  0
    0.4067   -0.7394   -3.0946 O   0  0  0  0  0
    0.5566   -2.7607   -2.1782 O   0  0  0  0  0
    3.3232   -2.5291   -2.4964 N   0  0  0  0  0
    1.4447    1.7303    0.6294 H   0  0  0  0  0
    0.9864    0.1694    1.3326 H   0  0  0  0  0
    0.5905    0.5290   -0.3485 H   0  0  0  0  0
    3.3682    0.1417    0.8815 H   0  0  0  0  0
    1.7744   -1.9301    0.0525 H   0  0  0  0  0
    3.5290   -1.9001   -0.0953 H   0  0  0  0  0
    4.1216   -0.2444   -2.9702 H   0  0  0  0  0
    4.3038    1.2107   -0.9279 H   0  0  0  0  0
    1.4907    1.3092   -2.2810 H   0  0  0  0  0
    2.7681    4.0103   -3.9104 H   0  0  0  0  0
   -0.3430   -2.7253   -2.5674 H   0  0  0  0  0
    3.2791   -2.5140   -3.5153 H   0  0  0  0  0
    2.8443   -3.3887   -2.2166 H   0  0  0  0  0
  1  2  1  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  1 17  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  3 20  1  0  0  0
  4  5  1  0  0  0
  4 14  1  0  0  0
  4 11  1  0  0  0
  5  6  1  0  0  0
  5  7  1  0  0  0
  5 21  1  0  0  0
  6  7  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>
CHEMBL195500

>  <PubChem CID>
11481048

>  <Formula>
C9H13NO4

>  <Molecular Weight>
199.206000

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

>  <XlogP>
-2.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CC(C2C1C2C(=O)O)(C(=O)O)N

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

>  <InChI Std. ID>
InChI=1S/C9H13NO4/c1-3-2-9(10,8(13)14)6-4(3)5(6)7(11)12/h3-6H,2,10H2,1H3,(H,11,12)(H,13,14)/t3-,4+,5+,6+,9+/m0/s1

>  <InChI Key>
BQVZICWQBFTOJX-PUMWMYNLSA-N

