
 CHEMBL6913

 36 37  0  0  0  0  0  0  0  0999 V2000
    2.6470    1.5119   -1.6251 C   0  0  0  0  0
    2.5945    1.9071   -0.1492 C   0  0  0  0  0
    1.1706    1.7235    0.3844 C   0  0  0  0  0
    3.4890    1.1074    0.7014 N   0  0  0  0  0
    4.9342    1.2039    0.3841 C   0  0  0  0  0
    5.6749    0.2536    1.3356 C   0  0  0  0  0
    7.1667    0.2107    1.0094 C   0  0  0  0  0
    7.8059    1.5643    0.8271 C   0  0  0  0  0
    7.0078    2.7092    0.6031 C   0  0  0  0  0
    5.4975    2.6392    0.5730 C   0  0  0  0  0
    5.0119    3.1849    1.8045 O   0  0  0  0  0
    7.6192    3.9693    0.4345 C   0  0  0  0  0
    9.0049    4.1051    0.4586 C   0  0  0  0  0
    9.7818    2.9783    0.6531 C   0  0  0  0  0
    9.2005    1.7207    0.8293 C   0  0  0  0  0
   10.0816    0.6816    0.9950 O   0  0  0  0  0
   11.1427    3.1062    0.6731 O   0  0  0  0  0
    3.6173    1.7525   -2.0710 H   0  0  0  0  0
    1.8869    2.0566   -2.1968 H   0  0  0  0  0
    2.4630    0.4404   -1.7612 H   0  0  0  0  0
    2.8385    2.9708   -0.0554 H   0  0  0  0  0
    0.8386    0.6821    0.2998 H   0  0  0  0  0
    0.4642    2.3471   -0.1747 H   0  0  0  0  0
    1.1047    2.0156    1.4388 H   0  0  0  0  0
    3.2043    0.1271    0.6510 H   0  0  0  0  0
    5.1231    0.8617   -0.6408 H   0  0  0  0  0
    5.2707   -0.7642    1.2642 H   0  0  0  0  0
    5.5377    0.5742    2.3773 H   0  0  0  0  0
    7.3168   -0.3623    0.0857 H   0  0  0  0  0
    7.6641   -0.3305    1.8228 H   0  0  0  0  0
    5.1274    3.2750   -0.2403 H   0  0  0  0  0
    4.1604    2.7279    1.9569 H   0  0  0  0  0
    7.0028    4.8560    0.2967 H   0  0  0  0  0
    9.4699    5.0774    0.3322 H   0  0  0  0  0
    9.5864   -0.1498    1.0543 H   0  0  0  0  0
   11.4647    2.1994    0.8464 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 10  1  0  0  0
  5 26  1  0  0  0
  6  7  1  0  0  0
  6 27  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  7 30  1  0  0  0
  8 15  1  0  0  0
  8  9  2  0  0  0
  9 12  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 31  1  0  0  0
 11 32  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 14  1  0  0  0
 13 34  1  0  0  0
 14 15  2  0  0  0
 14 17  1  0  0  0
 15 16  1  0  0  0
 16 35  1  0  0  0
 17 36  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL6913

>  <PubChem CID>
12353629

>  <Formula>
C13H19NO3

>  <Molecular Weight>
237.299000

>  <IUPAC Name>
(5R,6R)-6-(propan-2-ylamino)-5,6,7,8-tetrahydronaphthalene-1,2,5-triol

>  <XlogP>
1.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(C)NC1CCC2=C(C1O)C=CC(=C2O)O

>  <Isomeric SMILES>
CC(C)N[C@@H]1CCC2=C([C@H]1O)C=CC(=C2O)O

>  <InChI Std. ID>
InChI=1S/C13H19NO3/c1-7(2)14-10-5-3-9-8(12(10)16)4-6-11(15)13(9)17/h4,6-7,10,12,14-17H,3,5H2,1-2H3/t10-,12-/m1/s1

>  <InChI Key>
VYPNBBZHLGJXPR-ZYHUDNBSSA-N

