
 CHEMBL7185

 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.5156    0.6965   -0.2773 C   0  0  0  0  0
   -1.2663    1.5028    0.0798 C   0  0  0  0  0
    0.0177    0.7127    0.0041 C   0  0  0  0  0
    1.2380    1.4064    0.0208 C   0  0  0  0  0
    2.4330    0.7027   -0.0090 C   0  0  0  0  0
    2.4409   -0.6867   -0.0513 C   0  0  0  0  0
    1.2453   -1.3937   -0.0598 C   0  0  0  0  0
    0.0217   -0.6984   -0.0186 C   0  0  0  0  0
   -1.2709   -1.4850   -0.0634 C   0  0  0  0  0
   -2.4926   -0.6623    0.4323 C   0  0  0  0  0
   -3.7514   -1.3881    0.1898 N   0  0  0  0  0
   -1.5027   -1.9077   -1.4185 O   0  0  0  0  0
    3.6542   -1.3159   -0.0841 O   0  0  0  0  0
    3.6118    1.3916    0.0050 O   0  0  0  0  0
   -3.4032    1.2736    0.0106 H   0  0  0  0  0
   -2.5682    0.5588   -1.3654 H   0  0  0  0  0
   -1.3671    1.8829    1.1043 H   0  0  0  0  0
   -1.2073    2.3702   -0.5888 H   0  0  0  0  0
    1.2618    2.4923    0.0600 H   0  0  0  0  0
    1.2418   -2.4798   -0.0998 H   0  0  0  0  0
   -1.1803   -2.3889    0.5511 H   0  0  0  0  0
   -2.4020   -0.4937    1.5128 H   0  0  0  0  0
   -3.6847   -1.8139   -0.7401 H   0  0  0  0  0
   -4.5353   -0.7402    0.1556 H   0  0  0  0  0
   -0.9252   -1.3786   -1.9954 H   0  0  0  0  0
    3.4979   -2.2759   -0.1033 H   0  0  0  0  0
    4.3007    0.6976   -0.0152 H   0  0  0  0  0
  1 10  1  0  0  0
  1  2  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  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  4 19  1  0  0  0
  5  6  2  0  0  0
  5 14  1  0  0  0
  6  7  1  0  0  0
  6 13  1  0  0  0
  7  8  2  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 10 22  1  0  0  0
 11 23  1  0  0  0
 11 24  1  0  0  0
 12 25  1  0  0  0
 13 26  1  0  0  0
 14 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL7185

>  <PubChem CID>
15162894

>  <Formula>
C10H13NO3

>  <Molecular Weight>
195.218000

>  <IUPAC Name>
(1R,2R)-2-amino-1,2,3,4-tetrahydronaphthalene-1,6,7-triol

>  <XlogP>
0.100

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=CC(=C(C=C2C(C1N)O)O)O

>  <Isomeric SMILES>
C1CC2=CC(=C(C=C2[C@H]([C@@H]1N)O)O)O

>  <InChI Std. ID>
InChI=1S/C10H13NO3/c11-7-2-1-5-3-8(12)9(13)4-6(5)10(7)14/h3-4,7,10,12-14H,1-2,11H2/t7-,10-/m1/s1

>  <InChI Key>
DTKDYAXITHKMGK-GMSGAONNSA-N

