
 CHEMBL140862

 33 34  0  0  0  0  0  0  0  0999 V2000
   -1.6752   -0.9923   -0.3935 C   0  0  0  0  0
   -0.9830   -1.0767   -1.5994 C   0  0  0  0  0
    0.3785   -0.7713   -1.6481 C   0  0  0  0  0
    1.0638   -0.3803   -0.4888 C   0  0  0  0  0
    0.3538   -0.2901    0.7160 C   0  0  0  0  0
   -1.0072   -0.5984    0.7633 C   0  0  0  0  0
    2.5391   -0.0482   -0.5432 C   0  0  0  0  0
    3.5269   -1.2257   -0.3363 C   0  0  0  0  0
    3.3769   -1.9160    1.0435 C   0  0  0  0  0
    3.7205   -1.0595    2.1758 N   0  0  0  0  0
    3.1444   -1.2623    3.4311 C   0  0  0  0  0
    2.0125   -1.6603    3.6596 O   0  0  0  0  0
    4.0761   -1.0257    4.3801 N   0  0  0  0  0
    5.2890   -1.0528    3.8042 C   0  0  0  0  0
    6.3563   -1.1437    4.3860 O   0  0  0  0  0
    5.1320   -1.0462    2.4448 O   0  0  0  0  0
    3.2972   -2.3034   -1.4153 C   0  0  0  0  0
    2.7110   -3.3656   -1.2892 O   0  0  0  0  0
    3.8638   -1.9884   -2.6060 O   0  0  0  0  0
    4.9142   -0.6739   -0.5177 N   0  0  0  0  0
   -2.7344   -1.2310   -0.3552 H   0  0  0  0  0
   -1.5046   -1.3800   -2.5033 H   0  0  0  0  0
    0.8960   -0.8353   -2.6025 H   0  0  0  0  0
    0.8503    0.0201    1.6330 H   0  0  0  0  0
   -1.5444   -0.5315    1.7061 H   0  0  0  0  0
    2.7418    0.7397    0.1963 H   0  0  0  0  0
    2.7306    0.4271   -1.5166 H   0  0  0  0  0
    4.0181   -2.8062    1.1030 H   0  0  0  0  0
    2.3531   -2.2830    1.1814 H   0  0  0  0  0
    3.9322   -1.2190    5.3559 H   0  0  0  0  0
    3.6607   -2.7613   -3.1743 H   0  0  0  0  0
    5.0399   -0.4875   -1.5178 H   0  0  0  0  0
    5.5973   -1.3960   -0.2885 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 21  1  0  0  0
  2  3  1  0  0  0
  2 22  1  0  0  0
  3  4  2  0  0  0
  3 23  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 24  1  0  0  0
  6 25  1  0  0  0
  7  8  1  0  0  0
  7 26  1  0  0  0
  7 27  1  0  0  0
  8 20  1  0  0  0
  8 17  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 28  1  0  0  0
  9 29  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 14 16  1  0  0  0
 14 15  2  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 31  1  0  0  0
 20 32  1  0  0  0
 20 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL140862

>  <PubChem CID>
44359778

>  <Formula>
C12H13N3O5

>  <Molecular Weight>
279.252000

>  <IUPAC Name>
(2S)-2-amino-2-benzyl-3-(3,5-dioxo-1,2,4-oxadiazolidin-2-yl)propanoic acid

>  <XlogP>
-2.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1=CC=C(C=C1)CC(CN2C(=O)NC(=O)O2)(C(=O)O)N

>  <Isomeric SMILES>
C1=CC=C(C=C1)C[C@](CN2C(=O)NC(=O)O2)(C(=O)O)N

>  <InChI Std. ID>
InChI=1S/C12H13N3O5/c13-12(9(16)17,6-8-4-2-1-3-5-8)7-15-10(18)14-11(19)20-15/h1-5H,6-7,13H2,(H,16,17)(H,14,18,19)/t12-/m0/s1

>  <InChI Key>
OUHGALDVLBUQRI-LBPRGKRZSA-N

