
 CHEMBL7160

 27 28  0  0  0  0  0  0  0  0999 V2000
   -2.5399    0.6965   -0.2723 C   0  0  0  0  0
   -1.2935    1.5123    0.0741 C   0  0  0  0  0
   -0.0033    0.7322    0.0026 C   0  0  0  0  0
    0.0092   -0.6766   -0.0258 C   0  0  0  0  0
    1.2388   -1.3645   -0.0662 C   0  0  0  0  0
    2.4507   -0.6732   -0.0503 C   0  0  0  0  0
    2.4323    0.7127    0.0022 C   0  0  0  0  0
    1.2211    1.4053    0.0299 C   0  0  0  0  0
    1.2490    2.7726    0.0907 O   0  0  0  0  0
    3.5848    1.4499    0.0306 O   0  0  0  0  0
   -1.2774   -1.4724   -0.0714 C   0  0  0  0  0
   -2.5019   -0.6619    0.4352 C   0  0  0  0  0
   -3.7571   -1.3981    0.1980 N   0  0  0  0  0
   -1.5137   -1.8888   -1.4287 O   0  0  0  0  0
   -3.4292    1.2674    0.0223 H   0  0  0  0  0
   -2.6001    0.5595   -1.3602 H   0  0  0  0  0
   -1.3954    1.9011    1.0954 H   0  0  0  0  0
   -1.2488    2.3728   -0.6045 H   0  0  0  0  0
    1.2480   -2.4529   -0.1105 H   0  0  0  0  0
    3.3829   -1.2275   -0.0757 H   0  0  0  0  0
    2.2008    2.9980    0.1049 H   0  0  0  0  0
    4.3375    0.8335    0.0213 H   0  0  0  0  0
   -1.1775   -2.3799    0.5365 H   0  0  0  0  0
   -2.4064   -0.4953    1.5153 H   0  0  0  0  0
   -3.6906   -1.8184   -0.7347 H   0  0  0  0  0
   -4.5445   -0.7537    0.1681 H   0  0  0  0  0
   -0.9242   -1.3683   -2.0012 H   0  0  0  0  0
  1 12  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  4  2  0  0  0
  3  8  1  0  0  0
  4 11  1  0  0  0
  4  5  1  0  0  0
  5  6  2  0  0  0
  5 19  1  0  0  0
  6  7  1  0  0  0
  6 20  1  0  0  0
  7  8  2  0  0  0
  7 10  1  0  0  0
  8  9  1  0  0  0
  9 21  1  0  0  0
 10 22  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 11 23  1  0  0  0
 12 13  1  0  0  0
 12 24  1  0  0  0
 13 25  1  0  0  0
 13 26  1  0  0  0
 14 27  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL7160

>  <PubChem CID>
12353620

>  <Formula>
C10H13NO3

>  <Molecular Weight>
195.218000

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

>  <XlogP>
-0.1

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC2=C(C=CC(=C2O)O)C(C1N)O

>  <Isomeric SMILES>
C1CC2=C(C=CC(=C2O)O)[C@H]([C@@H]1N)O

>  <InChI Std. ID>
InChI=1S/C10H13NO3/c11-7-3-1-6-5(9(7)13)2-4-8(12)10(6)14/h2,4,7,9,12-14H,1,3,11H2/t7-,9-/m1/s1

>  <InChI Key>
RJQPTDPYKKHYSV-VXNVDRBHSA-N

