
 CHEMBL112351

 26 27  0  0  0  0  0  0  0  0999 V2000
   -1.2697    1.4594    0.1057 C   0  0  0  0  0
   -2.4749    0.6132   -0.3393 C   0  0  0  0  0
   -2.4336   -0.7078    0.3489 N   0  0  0  0  0
   -1.2727   -1.4803   -0.0966 C   0  0  0  0  0
    0.0263   -0.7104   -0.0196 C   0  0  0  0  0
    0.0343    0.6972    0.0319 C   0  0  0  0  0
    1.2514    1.3934    0.0794 C   0  0  0  0  0
    2.4630    0.7020    0.0478 C   0  0  0  0  0
    2.4558   -0.6954   -0.0247 C   0  0  0  0  0
    1.2462   -1.4034   -0.0617 C   0  0  0  0  0
    3.7276   -1.4280   -0.0652 N   0  0  0  0  0
    3.6789   -2.6641   -0.1425 O   0  0  0  0  0
    4.7759   -0.7677   -0.0247 O   0  0  0  0  0
   -3.7691    1.4252   -0.1185 C   0  0  0  0  0
   -4.8503    0.7059   -0.5057 F   0  0  0  0  0
   -3.9473    1.7736    1.1732 F   0  0  0  0  0
   -3.7584    2.5607   -0.8544 F   0  0  0  0  0
   -1.4030    1.7953    1.1423 H   0  0  0  0  0
   -1.2013    2.3510   -0.5302 H   0  0  0  0  0
   -2.4069    0.4296   -1.4209 H   0  0  0  0  0
   -3.2873   -1.2288    0.1416 H   0  0  0  0  0
   -1.4222   -1.8151   -1.1305 H   0  0  0  0  0
   -1.2011   -2.3725    0.5358 H   0  0  0  0  0
    1.2599    2.4802    0.1447 H   0  0  0  0  0
    3.3947    1.2628    0.0829 H   0  0  0  0  0
    1.2416   -2.4907   -0.1191 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 20  1  0  0  0
  3  4  1  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4 22  1  0  0  0
  4 23  1  0  0  0
  5 10  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 24  1  0  0  0
  8  9  1  0  0  0
  8 25  1  0  0  0
  9 10  2  0  0  0
  9 11  1  0  0  0
 10 26  1  0  0  0
 11 13  1  0  0  0
 11 12  2  0  0  0
 14 17  1  0  0  0
 14 16  1  0  0  0
 14 15  1  0  0  0
M  CHG  2  11   1  13  -1
M  END

>  <Chemical Name>
CHEMBL112351

>  <PubChem CID>
10332138

>  <Formula>
C10H9F3N2O2

>  <Molecular Weight>
246.189000

>  <IUPAC Name>
7-nitro-3-(trifluoromethyl)-1,2,3,4-tetrahydroisoquinoline

>  <XlogP>
2.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1C(NCC2=C1C=CC(=C2)[N+](=O)[O-])C(F)(F)F

>  <Isomeric SMILES>
C1C(NCC2=C1C=CC(=C2)[N+](=O)[O-])C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C10H9F3N2O2/c11-10(12,13)9-4-6-1-2-8(15(16)17)3-7(6)5-14-9/h1-3,9,14H,4-5H2

>  <InChI Key>
AZEWYBRFBDWZGW-UHFFFAOYSA-N

