
 CHEMBL313797

 60 64  0  0  0  0  0  0  0  0999 V2000
   -0.0321   -1.2564    5.0401 C   0  0  0  0  0
    0.8183   -0.5768    3.9770 C   0  0  0  0  0
    0.0376   -0.2011    2.7033 C   0  0  0  0  0
    0.9675    0.4985    1.6758 C   0  0  0  0  0
    0.4757    1.8556    1.3152 N   0  0  0  0  0
   -0.8478    1.6883    0.6674 C   0  0  0  0  0
   -1.8526    0.9743    1.5826 C   0  0  0  0  0
   -1.1965    0.7044    2.9473 C   0  0  0  0  0
   -0.7595    2.0731    3.4923 C   0  0  0  0  0
    0.3480    2.6496    2.5900 C   0  0  0  0  0
    0.1986    4.1827    2.3127 C   0  0  0  0  0
    0.1509    5.0548    3.5593 C   0  0  0  0  0
    1.2614    5.0424    4.4216 C   0  0  0  0  0
    1.2608    5.7977    5.5905 C   0  0  0  0  0
    0.2067    6.5691    5.9233 N   0  0  0  0  0
   -0.8547    6.6220    5.1062 C   0  0  0  0  0
   -0.9562    5.8797    3.9035 C   0  0  0  0  0
   -2.1511    6.0152    3.1465 C   0  0  0  0  0
   -3.1986    6.8504    3.5524 C   0  0  0  0  0
   -3.0632    7.5777    4.7247 C   0  0  0  0  0
   -1.8973    7.4527    5.4822 C   0  0  0  0  0
   -4.2870    6.8630    2.7245 O   0  0  0  0  0
   -5.3785    7.6876    3.1204 C   0  0  0  0  0
    2.3816    5.7864    6.5585 C   0  0  0  0  0
    3.7078    5.5483    6.1506 C   0  0  0  0  0
    4.7529    5.4919    7.0794 C   0  0  0  0  0
    4.4930    5.6890    8.4304 C   0  0  0  0  0
    3.2010    5.9543    8.8649 C   0  0  0  0  0
    2.1559    6.0056    7.9350 C   0  0  0  0  0
    5.4813    5.6262    9.3345 F   0  0  0  0  0
    6.3488    5.1642    6.5251 Cl  0  0  0  0  0
    1.3305    4.5958    1.5298 O   0  0  0  0  0
    0.5951   -1.5562    5.8860 H   0  0  0  0  0
   -0.5170   -2.1533    4.6426 H   0  0  0  0  0
   -0.8039   -0.5856    5.4279 H   0  0  0  0  0
    1.6315   -1.2602    3.7004 H   0  0  0  0  0
    1.2965    0.3069    4.4142 H   0  0  0  0  0
   -0.3183   -1.1375    2.2502 H   0  0  0  0  0
    1.0388   -0.1149    0.7674 H   0  0  0  0  0
    1.9968    0.5737    2.0482 H   0  0  0  0  0
   -0.7302    1.1160   -0.2622 H   0  0  0  0  0
   -1.2466    2.6588    0.3520 H   0  0  0  0  0
   -2.7461    1.5972    1.7113 H   0  0  0  0  0
   -2.1792    0.0317    1.1275 H   0  0  0  0  0
   -1.9221    0.2315    3.6159 H   0  0  0  0  0
   -1.6286    2.7397    3.5334 H   0  0  0  0  0
   -0.3858    1.9746    4.5182 H   0  0  0  0  0
    1.3099    2.5261    3.1076 H   0  0  0  0  0
   -0.6728    4.3546    1.6811 H   0  0  0  0  0
    2.1198    4.4272    4.1692 H   0  0  0  0  0
   -2.2900    5.4722    2.2165 H   0  0  0  0  0
   -3.8351    8.2484    5.0858 H   0  0  0  0  0
   -1.8014    8.0271    6.4016 H   0  0  0  0  0
   -6.1720    7.5782    2.3750 H   0  0  0  0  0
   -5.0859    8.7427    3.1438 H   0  0  0  0  0
   -5.7843    7.3691    4.0866 H   0  0  0  0  0
    3.9410    5.4154    5.0977 H   0  0  0  0  0
    3.0118    6.1145    9.9220 H   0  0  0  0  0
    1.1472    6.2105    8.2939 H   0  0  0  0  0
    1.4608    3.8654    0.8906 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 46  1  0  0  0
  9 47  1  0  0  0
 10 11  1  0  0  0
 10 48  1  0  0  0
 11 32  1  0  0  0
 11 12  1  0  0  0
 11 49  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 50  1  0  0  0
 14 15  2  0  0  0
 14 24  1  0  0  0
 15 16  1  0  0  0
 16 21  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 18 19  2  0  0  0
 18 51  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 52  1  0  0  0
 21 53  1  0  0  0
 22 23  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 23 56  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 58  1  0  0  0
 29 59  1  0  0  0
 32 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL313797

>  <PubChem CID>
44323001

>  <Formula>
C26H28ClFN2O2

>  <Molecular Weight>
454.970000

>  <IUPAC Name>
(R)-[2-(3-chloro-4-fluorophenyl)-6-methoxyquinolin-4-yl]-(5-ethyl-1-azabicyclo[2.2.2]octan-2-yl)methanol

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1CN2CCC1CC2C(C3=CC(=NC4=C3C=C(C=C4)OC)C5=CC(=C(C=C5)F)Cl)O

>  <Isomeric SMILES>
CCC1CN2CCC1CC2[C@@H](C3=CC(=NC4=C3C=C(C=C4)OC)C5=CC(=C(C=C5)F)Cl)O

>  <InChI Std. ID>
InChI=1S/C26H28ClFN2O2/c1-3-15-14-30-9-8-16(15)11-25(30)26(31)20-13-24(17-4-6-22(28)21(27)10-17)29-23-7-5-18(32-2)12-19(20)23/h4-7,10,12-13,15-16,25-26,31H,3,8-9,11,14H2,1-2H3/t15?,16?,25?,26-/m1/s1

>  <InChI Key>
ACFFUGIEILHRRY-WPAOPDMSSA-N

