
 CHEMBL150161

 46 48  0  0  0  0  0  0  0  0999 V2000
    0.8595   -1.4685    1.0799 C   0  0  0  0  0
   -0.0058   -0.6923    0.0870 C   0  0  0  0  0
    0.9250   -0.1532   -0.9184 N   0  0  0  0  0
    2.1262    0.2071   -0.1356 C   0  0  0  0  0
    2.2994   -1.0158    0.7907 C   0  0  0  0  0
    3.1189   -0.7118    2.0352 C   0  0  0  0  0
    4.2968   -1.4193    2.3294 C   0  0  0  0  0
    5.0578   -1.1167    3.4631 C   0  0  0  0  0
    4.6495   -0.1000    4.3205 C   0  0  0  0  0
    3.4840    0.6121    4.0577 C   0  0  0  0  0
    2.7236    0.3054    2.9258 C   0  0  0  0  0
    5.5892    0.2801    5.7106 Cl  0  0  0  0  0
    2.9181   -2.0629    0.0181 O   0  0  0  0  0
    0.3320    1.0027   -1.6096 C   0  0  0  0  0
    1.2812    1.6436   -2.6335 C   0  0  0  0  0
    0.6291    2.8057   -3.3897 C   0  0  0  0  0
    0.3969    4.0344   -2.5215 C   0  0  0  0  0
    0.7391    4.0808   -1.3412 O   0  0  0  0  0
   -0.2729    5.2266   -3.1270 C   0  0  0  0  0
   -0.5736    5.3044   -4.4943 C   0  0  0  0  0
   -1.1900    6.4484   -5.0109 C   0  0  0  0  0
   -1.5058    7.5056   -4.1649 C   0  0  0  0  0
   -1.2182    7.4441   -2.8077 C   0  0  0  0  0
   -0.6000    6.3049   -2.2879 C   0  0  0  0  0
   -2.0940    8.5985   -4.6671 F   0  0  0  0  0
    0.5306   -1.2437    2.1005 H   0  0  0  0  0
    0.7419   -2.5477    0.9234 H   0  0  0  0  0
   -0.5274    0.1090    0.6269 H   0  0  0  0  0
   -0.7608   -1.3365   -0.3749 H   0  0  0  0  0
    2.9966    0.3285   -0.7898 H   0  0  0  0  0
    1.9632    1.1373    0.4212 H   0  0  0  0  0
    4.6374   -2.2163    1.6703 H   0  0  0  0  0
    5.9665   -1.6772    3.6645 H   0  0  0  0  0
    3.1618    1.4073    4.7241 H   0  0  0  0  0
    1.8156    0.8780    2.7446 H   0  0  0  0  0
    2.4349   -2.0641   -0.8310 H   0  0  0  0  0
    0.0016    1.7513   -0.8804 H   0  0  0  0  0
   -0.5655    0.6615   -2.1411 H   0  0  0  0  0
    1.5894    0.8826   -3.3613 H   0  0  0  0  0
    2.1918    2.0068   -2.1432 H   0  0  0  0  0
   -0.3258    2.4783   -3.8150 H   0  0  0  0  0
    1.3025    3.0963   -4.2045 H   0  0  0  0  0
   -0.3336    4.4975   -5.1800 H   0  0  0  0  0
   -1.4232    6.5234   -6.0690 H   0  0  0  0  0
   -1.4719    8.2804   -2.1636 H   0  0  0  0  0
   -0.3735    6.2628   -1.2235 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 14  1  0  0  0
  4  5  1  0  0  0
  4 30  1  0  0  0
  4 31  1  0  0  0
  5 13  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  8  9  2  0  0  0
  8 33  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 34  1  0  0  0
 11 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 14 38  1  0  0  0
 15 16  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 19 20  2  0  0  0
 19 24  1  0  0  0
 20 21  1  0  0  0
 20 43  1  0  0  0
 21 22  2  0  0  0
 21 44  1  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
 23 45  1  0  0  0
 24 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL150161

>  <PubChem CID>
9906978

>  <Formula>
C20H21ClFNO2

>  <Molecular Weight>
361.841000

>  <IUPAC Name>
4-[3-(4-chlorophenyl)-3-hydroxypyrrolidin-1-yl]-1-(4-fluorophenyl)butan-1-one

>  <XlogP>
2.900

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CN(CC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F

>  <Isomeric SMILES>
C1CN(CC1(C2=CC=C(C=C2)Cl)O)CCCC(=O)C3=CC=C(C=C3)F

>  <InChI Std. ID>
InChI=1S/C20H21ClFNO2/c21-17-7-5-16(6-8-17)20(25)11-13-23(14-20)12-1-2-19(24)15-3-9-18(22)10-4-15/h3-10,25H,1-2,11-14H2

>  <InChI Key>
BETHXCLHMRGYBW-UHFFFAOYSA-N

