
 CHEMBL559164

 45 47  0  0  0  0  0  0  0  0999 V2000
    4.6176    0.3602   -0.2565 C   0  0  0  0  0
    3.1624    0.1991   -0.3516 N   0  0  0  0  0
    2.6535   -0.6657    0.7248 C   0  0  0  0  0
    3.1097   -2.0888    0.5622 C   0  0  0  0  0
    3.8002   -2.7771    1.4816 C   0  0  0  0  0
    2.4113    1.4928   -0.4039 C   0  0  0  0  0
    2.7415    2.3091   -1.6905 C   0  0  0  0  0
    3.6483    3.3875   -1.1832 C   0  0  0  0  0
    4.4493    4.2405   -1.9210 C   0  0  0  0  0
    5.2000    5.2030   -1.2417 C   0  0  0  0  0
    5.1480    5.3224    0.1586 C   0  0  0  0  0
    4.3258    4.4537    0.8865 C   0  0  0  0  0
    3.5822    3.4958    0.2078 C   0  0  0  0  0
    2.6157    2.4943    0.7953 C   0  0  0  0  0
    1.2991    3.0888    1.2791 C   0  0  0  0  0
    0.7370    4.2491    0.7199 C   0  0  0  0  0
   -0.4760    4.7570    1.1898 C   0  0  0  0  0
   -1.1536    4.1072    2.2170 C   0  0  0  0  0
   -0.6200    2.9478    2.7738 C   0  0  0  0  0
    0.5958    2.4410    2.3081 C   0  0  0  0  0
    5.8258    6.2233    0.9367 O   0  0  0  0  0
    6.6455    7.1706    0.2647 C   0  0  0  0  0
    5.9709    6.0128   -1.9830 F   0  0  0  0  0
    5.0127    0.9474   -1.0907 H   0  0  0  0  0
    5.1265   -0.6071   -0.3309 H   0  0  0  0  0
    4.9299    0.8293    0.6821 H   0  0  0  0  0
    1.5568   -0.6923    0.6896 H   0  0  0  0  0
    2.9286   -0.2778    1.7130 H   0  0  0  0  0
    2.8517   -2.5718   -0.3779 H   0  0  0  0  0
    4.0866   -2.3349    2.4303 H   0  0  0  0  0
    4.1051   -3.8017    1.2926 H   0  0  0  0  0
    1.3522    1.2098   -0.4851 H   0  0  0  0  0
    1.8297    2.7601   -2.0988 H   0  0  0  0  0
    3.2109    1.7013   -2.4702 H   0  0  0  0  0
    4.5040    4.1748   -3.0019 H   0  0  0  0  0
    4.2626    4.5391    1.9678 H   0  0  0  0  0
    3.1075    2.0039    1.6439 H   0  0  0  0  0
    1.2383    4.7830   -0.0845 H   0  0  0  0  0
   -0.8884    5.6631    0.7532 H   0  0  0  0  0
   -2.0964    4.5049    2.5829 H   0  0  0  0  0
   -1.1500    2.4384    3.5744 H   0  0  0  0  0
    0.9927    1.5344    2.7600 H   0  0  0  0  0
    6.0536    7.8011   -0.4066 H   0  0  0  0  0
    7.4663    6.6763   -0.2647 H   0  0  0  0  0
    7.0887    7.8234    1.0231 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 27  1  0  0  0
  3 28  1  0  0  0
  4  5  2  0  0  0
  4 29  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 14  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
 10 11  2  0  0  0
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 15 16  2  0  0  0
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 22 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL559164

>  <PubChem CID>
11210215

>  <Formula>
C20H22FNO

>  <Molecular Weight>
311.400000

>  <IUPAC Name>
(1R,2R)-5-fluoro-6-methoxy-N-methyl-1-phenyl-N-prop-2-enyl-2,3-dihydro-1H-inden-2-amine

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CN(CC=C)C1CC2=CC(=C(C=C2C1C3=CC=CC=C3)OC)F

>  <Isomeric SMILES>
CN(CC=C)[C@@H]1CC2=CC(=C(C=C2[C@H]1C3=CC=CC=C3)OC)F

>  <InChI Std. ID>
InChI=1S/C20H22FNO/c1-4-10-22(2)18-12-15-11-17(21)19(23-3)13-16(15)20(18)14-8-6-5-7-9-14/h4-9,11,13,18,20H,1,10,12H2,2-3H3/t18-,20-/m1/s1

>  <InChI Key>
BAUQGQAEHJLCHX-UYAOXDASSA-N

