
 CHEMBL600053

 39 45  0  0  0  0  0  0  0  0999 V2000
   -2.0443    0.2105   -0.6889 C   0  0  0  0  0
   -1.2933    1.6417   -0.0022 C   0  0  0  0  0
   -1.1615    1.0289    1.2933 C   0  0  0  0  0
   -0.8665   -0.5262    1.2278 C   0  0  0  0  0
   -0.9695   -0.9098   -0.2129 C   0  0  0  0  0
    0.5783   -0.4794   -0.6092 C   0  0  0  0  0
    0.6258    1.4697    0.1586 C   0  0  0  0  0
    1.4982    1.4808   -0.9664 C   0  0  0  0  0
   -0.0670    1.2032   -0.1974 C   0  0  0  0  0
    0.6160   -0.1828    1.2025 C   0  0  0  0  0
    1.6898   -0.6240    0.2642 C   0  0  0  0  0
    2.4900    0.4847   -0.3104 O   0  0  0  0  0
    2.3042   -1.8968    0.4117 N   0  0  0  0  0
    3.3670   -1.8269    1.4124 C   0  0  0  0  0
    4.0387   -3.1697    1.5830 C   0  0  0  0  0
    5.3966   -3.3348    1.2787 C   0  0  0  0  0
    6.0032   -4.5742    1.4593 C   0  0  0  0  0
    5.2851   -5.6636    1.9379 C   0  0  0  0  0
    3.9334   -5.5137    2.2404 C   0  0  0  0  0
    3.3143   -4.2734    2.0643 C   0  0  0  0  0
    7.3031   -4.7189    1.1693 F   0  0  0  0  0
   -3.0192    0.0581   -0.2109 H   0  0  0  0  0
   -2.1437    0.2756   -1.7777 H   0  0  0  0  0
   -1.7605    2.6376   -0.0768 H   0  0  0  0  0
   -0.8543    1.6002    2.1751 H   0  0  0  0  0
   -1.2385   -1.1612    2.0286 H   0  0  0  0  0
   -1.2191   -1.9489   -0.4277 H   0  0  0  0  0
    0.7663   -0.5303   -1.7006 H   0  0  0  0  0
    1.1689    1.8195    1.1401 H   0  0  0  0  0
    1.9020    2.4979   -0.9405 H   0  0  0  0  0
   -0.3700    1.0435   -1.4548 H   0  0  0  0  0
    0.9929    0.1630    2.1815 H   0  0  0  0  0
    2.7298   -2.1474   -0.4787 H   0  0  0  0  0
    2.9668   -1.5239    2.3881 H   0  0  0  0  0
    4.1155   -1.0778    1.1242 H   0  0  0  0  0
    5.9933   -2.5087    0.9037 H   0  0  0  0  0
    5.7818   -6.6191    2.0703 H   0  0  0  0  0
    3.3601   -6.3591    2.6115 H   0  0  0  0  0
    2.2564   -4.1646    2.2975 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
  2 24  1  0  0  0
  3  4  1  0  0  0
  3  9  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 26  1  0  0  0
  5  6  1  0  0  0
  5 27  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  7  8  1  0  0  0
  7 29  1  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  8 30  1  0  0  0
  9 10  1  0  0  0
  9 31  1  0  0  0
 10 11  1  0  0  0
 10 32  1  0  0  0
 11 12  1  0  0  0
 11 13  1  0  0  0
 13 14  1  0  0  0
 13 33  1  0  0  0
 14 15  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 16  2  0  0  0
 15 20  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 37  1  0  0  0
 19 20  2  0  0  0
 19 38  1  0  0  0
 20 39  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL600053

>  <PubChem CID>
46225028

>  <Formula>
C18H18FNO

>  <Molecular Weight>
283.346000

>  <IUPAC Name>


>  <XlogP>
2.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1C2C3C4C1C5C2C6C3C4C5(O6)NCC7=CC(=CC=C7)F

>  <Isomeric SMILES>
C1C2C3C4C1C5C2C6C3C4C5(O6)NCC7=CC(=CC=C7)F

>  <InChI Std. ID>
InChI=1S/C18H18FNO/c19-8-3-1-2-7(4-8)6-20-18-15-10-5-9-11-12(10)16(18)14(11)17(21-18)13(9)15/h1-4,9-17,20H,5-6H2

>  <InChI Key>
BKYSPAJPVPEZOE-UHFFFAOYSA-N

