
 CHEMBL2031757

 51 54  0  0  0  0  0  0  0  0999 V2000
    4.6721   -4.1072    1.1042 C   0  0  0  0  0
    4.6906   -3.1396    2.2827 C   0  0  0  0  0
    3.8430   -1.8942    2.0023 C   0  0  0  0  0
    2.4609   -2.1846    1.5792 N   0  0  0  0  0
    2.4754   -3.0858    0.4145 C   0  0  0  0  0
    3.2459   -4.3888    0.6438 C   0  0  0  0  0
    1.6513   -2.6910    2.7064 C   0  0  0  0  0
    0.1445   -2.8354    2.3998 C   0  0  0  0  0
   -0.6292   -3.2691    3.5651 N   0  0  0  0  0
   -1.0182   -2.2650    4.5481 C   0  0  0  0  0
   -2.2238   -2.7146    5.3674 C   0  0  0  0  0
   -1.9761   -4.0815    5.9400 C   0  0  0  0  0
   -1.1955   -4.9986    5.2259 C   0  0  0  0  0
   -0.5613   -4.6162    3.9313 C   0  0  0  0  0
   -0.0019   -5.4711    3.2499 O   0  0  0  0  0
   -1.0079   -6.2892    5.7258 C   0  0  0  0  0
   -1.5976   -6.6661    6.9367 C   0  0  0  0  0
   -2.3857   -5.7676    7.6784 C   0  0  0  0  0
   -2.5674   -4.4736    7.1527 C   0  0  0  0  0
   -3.0030   -6.1715    8.9606 C   0  0  0  0  0
   -2.2948   -6.9492    9.8977 C   0  0  0  0  0
   -2.8773   -7.3380   11.1076 C   0  0  0  0  0
   -4.1761   -6.9456   11.3988 C   0  0  0  0  0
   -4.9023   -6.1755   10.5018 C   0  0  0  0  0
   -4.3201   -5.7952    9.2889 C   0  0  0  0  0
   -4.7348   -7.3144   12.5587 F   0  0  0  0  0
    5.2413   -3.6743    0.2721 H   0  0  0  0  0
    5.1699   -5.0438    1.3780 H   0  0  0  0  0
    5.7240   -2.8392    2.4913 H   0  0  0  0  0
    4.3269   -3.6493    3.1825 H   0  0  0  0  0
    3.8404   -1.2425    2.8851 H   0  0  0  0  0
    4.3280   -1.3068    1.2111 H   0  0  0  0  0
    1.4597   -3.3083    0.0726 H   0  0  0  0  0
    2.9372   -2.5479   -0.4249 H   0  0  0  0  0
    2.7312   -5.0099    1.3843 H   0  0  0  0  0
    3.2705   -4.9677   -0.2875 H   0  0  0  0  0
    1.7420   -1.9783    3.5371 H   0  0  0  0  0
    2.0383   -3.6428    3.0862 H   0  0  0  0  0
   -0.0128   -3.5818    1.6139 H   0  0  0  0  0
   -0.2736   -1.8889    2.0383 H   0  0  0  0  0
   -1.2610   -1.3307    4.0290 H   0  0  0  0  0
   -0.1540   -2.0853    5.1990 H   0  0  0  0  0
   -3.1156   -2.7627    4.7317 H   0  0  0  0  0
   -2.4129   -1.9849    6.1624 H   0  0  0  0  0
   -0.4069   -7.0090    5.1734 H   0  0  0  0  0
   -1.4449   -7.6850    7.2869 H   0  0  0  0  0
   -3.1697   -3.7498    7.7009 H   0  0  0  0  0
   -1.2691   -7.2543    9.6979 H   0  0  0  0  0
   -2.3247   -7.9405   11.8217 H   0  0  0  0  0
   -5.9179   -5.8801   10.7464 H   0  0  0  0  0
   -4.9151   -5.2091    8.5921 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  5 34  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 10  1  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 10 42  1  0  0  0
 11 12  1  0  0  0
 11 43  1  0  0  0
 11 44  1  0  0  0
 12 19  1  0  0  0
 12 13  2  0  0  0
 13 16  1  0  0  0
 13 14  1  0  0  0
 14 15  2  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 47  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 22 23  2  0  0  0
 22 49  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 50  1  0  0  0
 25 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2031757

>  <PubChem CID>
57612982

>  <Formula>
C22H25FN2O

>  <Molecular Weight>
352.453000

>  <IUPAC Name>
6-(4-fluorophenyl)-2-(2-piperidin-1-ylethyl)-3,4-dihydroisoquinolin-1-one

>  <XlogP>
4.0

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCN(CC1)CCN2CCC3=C(C2=O)C=CC(=C3)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CCN(CC1)CCN2CCC3=C(C2=O)C=CC(=C3)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C22H25FN2O/c23-20-7-4-17(5-8-20)18-6-9-21-19(16-18)10-13-25(22(21)26)15-14-24-11-2-1-3-12-24/h4-9,16H,1-3,10-15H2

>  <InChI Key>
AEHCJYWMDQUABD-UHFFFAOYSA-N

