
 CHEMBL322842

 36 37  0  0  0  0  0  0  0  0999 V2000
    5.5893   -0.6074    1.9970 C   0  0  0  0  0
    5.6612    0.3522    0.8058 C   0  0  0  0  0
    5.3776   -0.4179   -0.4868 C   0  0  0  0  0
    4.7142    1.4502    1.0503 N   0  0  0  0  0
    4.6403    2.4606   -0.0224 C   0  0  0  0  0
    5.9498    3.2634   -0.2722 C   0  0  0  0  0
    5.8536    4.1663   -1.4947 C   0  0  0  0  0
    5.6897    3.6014   -2.7736 C   0  0  0  0  0
    5.6141    4.4262   -3.8884 C   0  0  0  0  0
    5.7125    5.8070   -3.7489 C   0  0  0  0  0
    5.8863    6.3847   -2.5006 C   0  0  0  0  0
    5.9480    5.5671   -1.3643 C   0  0  0  0  0
    6.1897    6.1709   -0.0068 C   0  0  0  0  0
    5.7121    5.2240    1.0857 C   0  0  0  0  0
    6.3414    3.9508    0.9335 O   0  0  0  0  0
    5.6467    6.6087   -4.8525 O   0  0  0  0  0
    5.4496    3.9241   -5.1494 O   0  0  0  0  0
    5.8205   -0.0911    2.9349 H   0  0  0  0  0
    6.3158   -1.4194    1.8819 H   0  0  0  0  0
    4.5951   -1.0571    2.0910 H   0  0  0  0  0
    6.6842    0.7439    0.7666 H   0  0  0  0  0
    4.3436   -0.7769   -0.5204 H   0  0  0  0  0
    6.0372   -1.2882   -0.5700 H   0  0  0  0  0
    5.5553    0.2006   -1.3718 H   0  0  0  0  0
    5.0064    1.9371    1.9021 H   0  0  0  0  0
    3.8455    3.1583    0.2700 H   0  0  0  0  0
    4.2762    1.9917   -0.9429 H   0  0  0  0  0
    6.7668    2.5635   -0.4790 H   0  0  0  0  0
    5.6310    2.5222   -2.8843 H   0  0  0  0  0
    5.9779    7.4645   -2.4191 H   0  0  0  0  0
    7.2676    6.3434    0.0966 H   0  0  0  0  0
    5.6717    7.1321    0.0878 H   0  0  0  0  0
    5.9955    5.6208    2.0666 H   0  0  0  0  0
    4.6215    5.1134    1.0825 H   0  0  0  0  0
    5.5319    5.9872   -5.5988 H   0  0  0  0  0
    5.3953    2.9551   -5.0871 H   0  0  0  0  0
  1  2  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  1 20  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 21  1  0  0  0
  3 22  1  0  0  0
  3 23  1  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  1  0  0  0
  5 26  1  0  0  0
  5 27  1  0  0  0
  6 15  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 10  2  0  0  0
  9 17  1  0  0  0
 10 11  1  0  0  0
 10 16  1  0  0  0
 11 12  2  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 14 34  1  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL322842

>  <PubChem CID>
12828562

>  <Formula>
C13H19NO3

>  <Molecular Weight>
237.299000

>  <IUPAC Name>
1-[(propan-2-ylamino)methyl]-3,4-dihydro-1H-isochromene-6,7-diol

>  <XlogP>
1.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)NCC1C2=CC(=C(C=C2CCO1)O)O

>  <Isomeric SMILES>
CC(C)NCC1C2=CC(=C(C=C2CCO1)O)O

>  <InChI Std. ID>
InChI=1S/C13H19NO3/c1-8(2)14-7-13-10-6-12(16)11(15)5-9(10)3-4-17-13/h5-6,8,13-16H,3-4,7H2,1-2H3

>  <InChI Key>
CFNFHYLQNWHIIW-UHFFFAOYSA-N

