
 CHEMBL1951055

 55 57  0  0  0  0  0  0  0  0999 V2000
    3.5132   -0.4494    0.9702 C   0  0  0  0  0
    2.6147   -1.6480    1.2529 C   0  0  0  0  0
    2.4005   -1.8465    2.7527 C   0  0  0  0  0
    1.0200   -2.4579    2.8192 C   0  0  0  0  0
    0.2831   -1.6927    1.7391 C   0  0  0  0  0
    1.2677   -1.4488    0.6670 N   0  0  0  0  0
    1.0115   -2.3354   -0.4817 C   0  0  0  0  0
    1.9068   -2.0255   -1.6891 C   0  0  0  0  0
    1.4816   -2.8354   -2.9116 C   0  0  0  0  0
    1.7115   -4.2208   -2.6517 O   0  0  0  0  0
    1.4083   -5.0909   -3.6613 C   0  0  0  0  0
    0.5970   -4.8109   -4.7606 C   0  0  0  0  0
    0.3406   -5.7963   -5.7223 C   0  0  0  0  0
    0.8885   -7.0755   -5.5882 C   0  0  0  0  0
    1.7078   -7.3513   -4.4855 C   0  0  0  0  0
    1.9591   -6.3659   -3.5272 C   0  0  0  0  0
    0.6274   -8.1703   -6.5703 C   0  0  0  0  0
    1.1792   -9.2630   -6.4153 O   0  0  0  0  0
   -0.3109   -7.9379   -7.7493 C   0  0  0  0  0
    0.3707   -7.2100   -8.8383 N   0  0  0  0  0
    1.4841   -7.9945   -9.4328 C   0  0  0  0  0
    1.0254   -9.1956  -10.2780 C   0  0  0  0  0
    0.1327   -8.7809  -11.3206 O   0  0  0  0  0
   -1.0018   -8.0942  -10.7807 C   0  0  0  0  0
   -0.5766   -6.8839   -9.9295 C   0  0  0  0  0
    3.6676   -0.3098   -0.1043 H   0  0  0  0  0
    4.4957   -0.5895    1.4330 H   0  0  0  0  0
    3.0843    0.4773    1.3682 H   0  0  0  0  0
    3.0887   -2.5572    0.8603 H   0  0  0  0  0
    2.4108   -0.8909    3.2915 H   0  0  0  0  0
    3.1588   -2.4982    3.1975 H   0  0  0  0  0
    1.0628   -3.5259    2.5745 H   0  0  0  0  0
    0.5601   -2.3436    3.8047 H   0  0  0  0  0
   -0.6217   -2.2167    1.4112 H   0  0  0  0  0
   -0.0362   -0.7193    2.1312 H   0  0  0  0  0
   -0.0296   -2.1916   -0.7998 H   0  0  0  0  0
    1.1135   -3.3888   -0.1905 H   0  0  0  0  0
    2.9504   -2.2624   -1.4532 H   0  0  0  0  0
    1.8476   -0.9582   -1.9324 H   0  0  0  0  0
    2.0803   -2.5212   -3.7750 H   0  0  0  0  0
    0.4205   -2.6468   -3.1103 H   0  0  0  0  0
    0.1360   -3.8389   -4.8989 H   0  0  0  0  0
   -0.2843   -5.5305   -6.5698 H   0  0  0  0  0
    2.1550   -8.3362   -4.3630 H   0  0  0  0  0
    2.5959   -6.5940   -2.6756 H   0  0  0  0  0
   -1.1867   -7.3838   -7.3921 H   0  0  0  0  0
   -0.6952   -8.9147   -8.0657 H   0  0  0  0  0
    2.1982   -8.3188   -8.6690 H   0  0  0  0  0
    2.0435   -7.3114  -10.0858 H   0  0  0  0  0
    1.8931   -9.6612  -10.7562 H   0  0  0  0  0
    0.5378   -9.9641   -9.6680 H   0  0  0  0  0
   -1.6093   -7.7520  -11.6247 H   0  0  0  0  0
   -1.6108   -8.8005  -10.2055 H   0  0  0  0  0
   -0.0785   -6.1585  -10.5860 H   0  0  0  0  0
   -1.4603   -6.3737   -9.5289 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  6  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  5 35  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 45  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  1  0  0  0
 19 46  1  0  0  0
 19 47  1  0  0  0
 20 25  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 24 25  1  0  0  0
 24 52  1  0  0  0
 24 53  1  0  0  0
 25 54  1  0  0  0
 25 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1951055

>  <PubChem CID>
49857811

>  <Formula>
C20H30N2O3

>  <Molecular Weight>
346.471000

>  <IUPAC Name>
1-[4-[3-[(2R)-2-methylpyrrolidin-1-yl]propoxy]phenyl]-2-morpholin-4-ylethanone

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1CCCN1CCCOC2=CC=C(C=C2)C(=O)CN3CCOCC3

>  <Isomeric SMILES>
C[C@@H]1CCCN1CCCOC2=CC=C(C=C2)C(=O)CN3CCOCC3

>  <InChI Std. ID>
InChI=1S/C20H30N2O3/c1-17-4-2-9-22(17)10-3-13-25-19-7-5-18(6-8-19)20(23)16-21-11-14-24-15-12-21/h5-8,17H,2-4,9-16H2,1H3/t17-/m1/s1

>  <InChI Key>
AYHCJXIBRDMYBV-QGZVFWFLSA-N

