
 CHEMBL136381

 46 47  0  0  0  0  0  0  0  0999 V2000
    0.1478    2.1231   -1.5164 C   0  0  0  0  0
   -1.2747    1.6106   -1.2848 C   0  0  0  0  0
   -1.6641    0.5357   -2.2257 N   0  0  0  0  0
   -0.6797   -0.5628   -2.2448 C   0  0  0  0  0
    0.7555   -0.0779   -2.4811 C   0  0  0  0  0
    1.1803    0.9896   -1.4699 C   0  0  0  0  0
    1.3408    0.3915   -0.0589 C   0  0  0  0  0
    1.7584    1.4179    0.8433 O   0  0  0  0  0
    1.4428    1.2316    2.1617 C   0  0  0  0  0
    1.1441    0.0063    2.7599 C   0  0  0  0  0
    0.7984   -0.0458    4.1139 C   0  0  0  0  0
    0.7751    1.1250    4.8627 C   0  0  0  0  0
    1.1026    2.3457    4.2877 C   0  0  0  0  0
    1.4422    2.3976    2.9352 C   0  0  0  0  0
    0.4359    1.0732    6.1572 F   0  0  0  0  0
   -3.0041    0.0407   -1.8190 C   0  0  0  0  0
   -3.6298   -0.9328   -2.7887 C   0  0  0  0  0
   -4.2964   -0.4781   -3.9294 C   0  0  0  0  0
   -4.8640   -1.4098   -4.7837 C   0  0  0  0  0
   -4.8067   -2.7452   -4.5873 N   0  0  0  0  0
   -4.1534   -3.1656   -3.4841 C   0  0  0  0  0
   -3.5603   -2.3119   -2.5662 C   0  0  0  0  0
   -1.8680    1.8164   -4.8423 O   0  0  0  0  0
    0.1973    2.6129   -2.4979 H   0  0  0  0  0
    0.3851    2.8961   -0.7761 H   0  0  0  0  0
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   -0.7223   -1.1430   -1.3146 H   0  0  0  0  0
   -0.9181   -1.2542   -3.0618 H   0  0  0  0  0
    1.4426   -0.9314   -2.4433 H   0  0  0  0  0
    0.8299    0.3376   -3.4954 H   0  0  0  0  0
    2.1496    1.4073   -1.7696 H   0  0  0  0  0
    2.1071   -0.3930   -0.0741 H   0  0  0  0  0
    0.3941   -0.0523    0.2663 H   0  0  0  0  0
    1.1770   -0.9248    2.2029 H   0  0  0  0  0
    0.5503   -0.9895    4.5881 H   0  0  0  0  0
    1.0885    3.2483    4.8912 H   0  0  0  0  0
    1.6954    3.3505    2.4774 H   0  0  0  0  0
   -3.6935    0.8920   -1.7297 H   0  0  0  0  0
   -2.9641   -0.4132   -0.8186 H   0  0  0  0  0
   -4.3773    0.5814   -4.1512 H   0  0  0  0  0
   -5.3975   -1.0960   -5.6760 H   0  0  0  0  0
   -4.1174   -4.2438   -3.3507 H   0  0  0  0  0
   -3.0525   -2.7207   -1.7003 H   0  0  0  0  0
   -1.3302    1.1867   -5.3443 H   0  0  0  0  0
   -1.8391    1.4301   -3.9407 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  2  3  1  0  0  0
  2 26  1  0  0  0
  2 27  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  4 28  1  0  0  0
  4 29  1  0  0  0
  5  6  1  0  0  0
  5 30  1  0  0  0
  5 31  1  0  0  0
  6  7  1  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 33  1  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  2  0  0  0
 11 36  1  0  0  0
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 17 22  1  0  0  0
 18 19  1  0  0  0
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 19 20  2  0  0  0
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 23 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL136381

>  <PubChem CID>
44357942

>  <Formula>
C18H23FN2O2

>  <Molecular Weight>
318.392000

>  <IUPAC Name>
4-[[4-[(4-fluorophenoxy)methyl]piperidin-1-yl]methyl]pyridine;hydrate

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC1COC2=CC=C(C=C2)F)CC3=CC=NC=C3.O

>  <Isomeric SMILES>
C1CN(CCC1COC2=CC=C(C=C2)F)CC3=CC=NC=C3.O

>  <InChI Std. ID>
InChI=1S/C18H21FN2O.H2O/c19-17-1-3-18(4-2-17)22-14-16-7-11-21(12-8-16)13-15-5-9-20-10-6-15;/h1-6,9-10,16H,7-8,11-14H2;1H2

>  <InChI Key>
CICQXPNCOVIXEC-UHFFFAOYSA-N

