
 CHEMBL278949

 34 35  0  0  0  0  0  0  0  0999 V2000
    1.1256    0.1120    0.2510 C   0  0  0  0  0
    2.6353    0.0082   -0.0306 C   0  0  0  0  0
    3.1698   -1.2560    0.6541 C   0  0  0  0  0
    4.7069   -1.3629    0.6594 C   0  0  0  0  0
    5.3530    0.0103    0.6987 C   0  0  0  0  0
    4.5800    1.1760    0.6728 C   0  0  0  0  0
    3.2176    1.1845    0.5498 O   0  0  0  0  0
    5.1758    2.4356    0.7792 C   0  0  0  0  0
    6.5667    2.5501    0.8728 C   0  0  0  0  0
    7.3544    1.3967    0.8624 C   0  0  0  0  0
    6.7529    0.1392    0.7769 C   0  0  0  0  0
    7.2436    3.8642    0.9729 C   0  0  0  0  0
    8.4457    4.0438    1.0413 O   0  0  0  0  0
    6.3838    4.8980    0.9816 O   0  0  0  0  0
    5.0661   -2.1846    1.9373 C   0  0  0  0  0
    5.3483   -1.7643    3.0488 O   0  0  0  0  0
    4.9534   -3.5257    1.7457 O   0  0  0  0  0
    5.1978   -2.1111   -0.5286 N   0  0  0  0  0
    2.8285    0.0314   -1.5547 C   0  0  0  0  0
    0.9303    0.1646    1.3285 H   0  0  0  0  0
    0.5782   -0.7427   -0.1601 H   0  0  0  0  0
    0.7091    1.0308   -0.1783 H   0  0  0  0  0
    2.7159   -2.1565    0.2179 H   0  0  0  0  0
    2.8244   -1.2381    1.6994 H   0  0  0  0  0
    4.5463    3.3213    0.7743 H   0  0  0  0  0
    8.4386    1.4694    0.9282 H   0  0  0  0  0
    7.3841   -0.7482    0.7785 H   0  0  0  0  0
    6.9640    5.6840    1.0560 H   0  0  0  0  0
    5.2112   -3.8966    2.6165 H   0  0  0  0  0
    4.7759   -1.7475   -1.3768 H   0  0  0  0  0
    4.8905   -3.0815   -0.4322 H   0  0  0  0  0
    3.8793    0.1293   -1.8421 H   0  0  0  0  0
    2.3270    0.9030   -1.9923 H   0  0  0  0  0
    2.4196   -0.8695   -2.0234 H   0  0  0  0  0
  1  2  1  0  0  0
  1 20  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 19  1  0  0  0
  3  4  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 18  1  0  0  0
  4 15  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  8  1  0  0  0
  6  7  1  0  0  0
  8  9  2  0  0  0
  8 25  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 26  1  0  0  0
 11 27  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 28  1  0  0  0
 15 17  1  0  0  0
 15 16  2  0  0  0
 17 29  1  0  0  0
 18 30  1  0  0  0
 18 31  1  0  0  0
 19 32  1  0  0  0
 19 33  1  0  0  0
 19 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL278949

>  <PubChem CID>
11777615

>  <Formula>
C13H15NO5

>  <Molecular Weight>
265.265000

>  <IUPAC Name>
4-amino-2,2-dimethyl-3H-chromene-4,7-dicarboxylic acid

>  <XlogP>
-1.6

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1(CC(C2=C(O1)C=C(C=C2)C(=O)O)(C(=O)O)N)C

>  <Isomeric SMILES>
CC1(CC(C2=C(O1)C=C(C=C2)C(=O)O)(C(=O)O)N)C

>  <InChI Std. ID>
InChI=1S/C13H15NO5/c1-12(2)6-13(14,11(17)18)8-4-3-7(10(15)16)5-9(8)19-12/h3-5H,6,14H2,1-2H3,(H,15,16)(H,17,18)

>  <InChI Key>
AADMYFPTDLOICR-UHFFFAOYSA-N

