
 CHEMBL2381641

 25 26  0  0  0  0  0  0  0  0999 V2000
    1.3350    0.4757    0.8168 C   0  0  0  0  0
    2.4772    0.0129    0.2942 C   0  0  0  0  0
    2.6430   -1.3871   -0.2657 C   0  0  0  0  0
    3.8107   -1.2699   -1.2826 C   0  0  0  0  0
    4.5458    0.0067   -0.9054 C   0  0  0  0  0
    3.7168    0.7749    0.0949 C   0  0  0  0  0
    4.0076    1.3893   -1.2481 C   0  0  0  0  0
    4.9408    2.5284   -1.3439 C   0  0  0  0  0
    5.9420    2.6693   -0.6609 O   0  0  0  0  0
    4.5888    3.4228   -2.2850 O   0  0  0  0  0
    3.2989   -1.2287   -2.7408 C   0  0  0  0  0
    2.1452   -1.1449   -3.1305 O   0  0  0  0  0
    4.3122   -1.2479   -3.6447 O   0  0  0  0  0
    4.7352   -2.4173   -1.1405 N   0  0  0  0  0
    1.2547    1.4976    1.1742 H   0  0  0  0  0
    0.4538   -0.1535    0.8950 H   0  0  0  0  0
    1.7213   -1.7740   -0.7120 H   0  0  0  0  0
    2.9141   -2.0485    0.5678 H   0  0  0  0  0
    5.6088   -0.0961   -0.7320 H   0  0  0  0  0
    4.2124    1.1557    0.9805 H   0  0  0  0  0
    3.1748    1.4515   -1.9426 H   0  0  0  0  0
    5.2869    4.1078   -2.2313 H   0  0  0  0  0
    3.8460   -1.2222   -4.5063 H   0  0  0  0  0
    5.1799   -2.3837   -0.2256 H   0  0  0  0  0
    5.4754   -2.3102   -1.8375 H   0  0  0  0  0
  1  2  2  0  0  0
  1 15  1  0  0  0
  1 16  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 17  1  0  0  0
  3 18  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 19  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 22  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 23  1  0  0  0
 14 24  1  0  0  0
 14 25  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2381641

>  <PubChem CID>
70051926

>  <Formula>
C9H11NO4

>  <Molecular Weight>
197.190000

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

>  <XlogP>
-3.4

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C=C1CC(C2C1C2C(=O)O)(C(=O)O)N

>  <Isomeric SMILES>
C=C1C[C@]([C@H]2[C@@H]1[C@@H]2C(=O)O)(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C9H11NO4/c1-3-2-9(10,8(13)14)6-4(3)5(6)7(11)12/h4-6H,1-2,10H2,(H,11,12)(H,13,14)/t4-,5-,6-,9-/m0/s1

>  <InChI Key>
OOLBYBOPYDRLHD-JXBXBTJBSA-N

