
 CHEMBL2112579

 26 26  0  0  0  0  0  0  0  0999 V2000
    0.9444   -0.0952    0.0129 C   0  0  0  0  0
    2.4615    0.0579    0.0650 C   0  0  0  0  0
    2.9762    1.5165   -0.0060 C   0  0  0  0  0
    2.5315    2.2027   -1.2873 C   0  0  0  0  0
    3.4211    3.0540   -2.1726 C   0  0  0  0  0
    2.9771    1.6910   -2.6498 C   0  0  0  0  0
    1.9892    1.5635   -3.7396 C   0  0  0  0  0
    1.0458    2.3145   -3.9191 O   0  0  0  0  0
    2.2199    0.5095   -4.5437 O   0  0  0  0  0
    2.4706    2.2883    1.2512 C   0  0  0  0  0
    1.4298    2.9144    1.3634 O   0  0  0  0  0
    3.3064    2.1838    2.3136 O   0  0  0  0  0
    4.4636    1.4495    0.0355 N   0  0  0  0  0
    0.6796   -1.1577    0.0325 H   0  0  0  0  0
    0.5245    0.3317   -0.9022 H   0  0  0  0  0
    0.4637    0.3795    0.8730 H   0  0  0  0  0
    2.8849   -0.5273   -0.7621 H   0  0  0  0  0
    2.8123   -0.4168    0.9915 H   0  0  0  0  0
    1.4948    2.5279   -1.2105 H   0  0  0  0  0
    4.4744    3.1739   -1.9527 H   0  0  0  0  0
    2.9766    3.9289   -2.6365 H   0  0  0  0  0
    3.7468    0.9234   -2.6607 H   0  0  0  0  0
    1.4976    0.5615   -5.2029 H   0  0  0  0  0
    2.8495    2.6985    3.0126 H   0  0  0  0  0
    4.7173    1.0307    0.9349 H   0  0  0  0  0
    4.8159    2.4043    0.1110 H   0  0  0  0  0
  1  2  1  0  0  0
  1 14  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 13  1  0  0  0
  3 10  1  0  0  0
  3  4  1  0  0  0
  4  6  1  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  1  0  0  0
  5 20  1  0  0  0
  5 21  1  0  0  0
  6  7  1  0  0  0
  6 22  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 23  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 24  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2112579

>  <PubChem CID>
10607617

>  <Formula>
C8H13NO4

>  <Molecular Weight>
187.195000

>  <IUPAC Name>
(1S,2S)-2-(1-amino-1-carboxypropyl)cyclopropane-1-carboxylic acid

>  <XlogP>
-2.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC(C1CC1C(=O)O)(C(=O)O)N

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

>  <InChI Std. ID>
InChI=1S/C8H13NO4/c1-2-8(9,7(12)13)5-3-4(5)6(10)11/h4-5H,2-3,9H2,1H3,(H,10,11)(H,12,13)/t4-,5-,8?/m0/s1

>  <InChI Key>
BMDCRECBWCYQSU-NRAWUNKKSA-N

