
 CHEMBL419684

 60 64  0  0  0  0  0  0  0  0999 V2000
    2.9674   -1.3924    0.5933 C   0  0  0  0  0
    2.0291   -0.2597    0.1932 C   0  0  0  0  0
    2.7846    1.0135   -0.2224 C   0  0  0  0  0
    3.5609    1.6573    0.9526 C   0  0  0  0  0
    3.2397    3.0992    1.1031 N   0  0  0  0  0
    3.5691    3.7743   -0.1761 C   0  0  0  0  0
    2.7468    3.2268   -1.3517 C   0  0  0  0  0
    1.8527    2.0801   -0.8518 C   0  0  0  0  0
    0.9256    2.6966    0.2077 C   0  0  0  0  0
    1.7669    3.2018    1.3974 C   0  0  0  0  0
    1.3900    4.6345    1.8946 C   0  0  0  0  0
   -0.0762    4.8188    2.2390 C   0  0  0  0  0
   -0.6303    4.0233    3.2581 C   0  0  0  0  0
   -1.9840    4.1115    3.5544 C   0  0  0  0  0
   -2.7966    4.9584    2.8819 N   0  0  0  0  0
   -2.2823    5.7537    1.9334 C   0  0  0  0  0
   -0.9232    5.7384    1.5600 C   0  0  0  0  0
   -0.5091    6.6358    0.5388 C   0  0  0  0  0
   -1.3998    7.5103   -0.0917 C   0  0  0  0  0
   -2.7319    7.4995    0.2901 C   0  0  0  0  0
   -3.1534    6.6240    1.2945 C   0  0  0  0  0
   -0.8391    8.3083   -1.0485 O   0  0  0  0  0
   -1.7024    9.2288   -1.7053 C   0  0  0  0  0
   -2.6466    3.2791    4.5819 C   0  0  0  0  0
   -3.9951    2.8972    4.4304 C   0  0  0  0  0
   -4.6464    2.1058    5.3828 C   0  0  0  0  0
   -3.9564    1.6841    6.5130 C   0  0  0  0  0
   -2.6267    2.0497    6.6988 C   0  0  0  0  0
   -1.9796    2.8419    5.7417 C   0  0  0  0  0
   -4.7509    0.7113    7.6883 Cl  0  0  0  0  0
    2.1645    4.9125    3.0712 O   0  0  0  0  0
    2.3919   -2.2952    0.8209 H   0  0  0  0  0
    3.5521   -1.1378    1.4823 H   0  0  0  0  0
    3.6632   -1.6305   -0.2176 H   0  0  0  0  0
    1.3483   -0.0526    1.0265 H   0  0  0  0  0
    1.4126   -0.6041   -0.6457 H   0  0  0  0  0
    3.5145    0.7251   -0.9926 H   0  0  0  0  0
    4.6398    1.5414    0.7869 H   0  0  0  0  0
    3.3597    1.1483    1.9028 H   0  0  0  0  0
    4.6392    3.6501   -0.3869 H   0  0  0  0  0
    3.4256    4.8568   -0.0893 H   0  0  0  0  0
    2.1303    4.0253   -1.7825 H   0  0  0  0  0
    3.4135    2.8702   -2.1455 H   0  0  0  0  0
    1.2706    1.6621   -1.6801 H   0  0  0  0  0
    0.3489    3.5090   -0.2495 H   0  0  0  0  0
    0.2005    1.9523    0.5568 H   0  0  0  0  0
    1.5847    2.5279    2.2471 H   0  0  0  0  0
    1.7103    5.3672    1.1556 H   0  0  0  0  0
    0.0054    3.3294    3.7992 H   0  0  0  0  0
    0.5261    6.6847    0.2179 H   0  0  0  0  0
   -3.4699    8.1534   -0.1620 H   0  0  0  0  0
   -4.2001    6.6246    1.5916 H   0  0  0  0  0
   -1.1013    9.7986   -2.4207 H   0  0  0  0  0
   -2.1377    9.9397   -0.9954 H   0  0  0  0  0
   -2.4813    8.7034   -2.2678 H   0  0  0  0  0
   -4.5516    3.2218    3.5515 H   0  0  0  0  0
   -5.6863    1.8310    5.2321 H   0  0  0  0  0
   -2.0875    1.7306    7.5866 H   0  0  0  0  0
   -0.9474    3.1310    5.9292 H   0  0  0  0  0
    3.0531    4.5594    2.8613 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3  8  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5 10  1  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 11 31  1  0  0  0
 11 12  1  0  0  0
 11 48  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 49  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 50  1  0  0  0
 19 20  1  0  0  0
 19 22  1  0  0  0
 20 21  2  0  0  0
 20 51  1  0  0  0
 21 52  1  0  0  0
 22 23  1  0  0  0
 23 53  1  0  0  0
 23 54  1  0  0  0
 23 55  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 26 27  2  0  0  0
 26 57  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
 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL419684

>  <PubChem CID>
10433192

>  <Formula>
C26H29ClN2O2

>  <Molecular Weight>
436.980000

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

>  <XlogP>
5.4

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C26H29ClN2O2/c1-3-16-15-29-11-10-18(16)12-25(29)26(30)22-14-24(17-4-6-19(27)7-5-17)28-23-9-8-20(31-2)13-21(22)23/h4-9,13-14,16,18,25-26,30H,3,10-12,15H2,1-2H3/t16?,18?,25?,26-/m1/s1

>  <InChI Key>
KRRYXVSHQZNKGR-ICSOZYFDSA-N

