
 PENFLURIDOL

 63 66  0  0  0  0  0  0  0  0999 V2000
   -0.5978   -3.0147   -4.7387 C   0  0  0  0  0
   -1.6868   -2.4299   -3.8409 C   0  0  0  0  0
   -1.0951   -1.5943   -2.7879 N   0  0  0  0  0
   -0.3657   -0.4713   -3.4012 C   0  0  0  0  0
    0.7677   -0.9620   -4.3068 C   0  0  0  0  0
    0.2694   -1.9288   -5.3954 C   0  0  0  0  0
    1.4315   -2.4756   -6.2391 C   0  0  0  0  0
    2.2663   -1.5806   -6.9411 C   0  0  0  0  0
    3.3443   -2.0227   -7.7381 C   0  0  0  0  0
    3.5767   -3.3958   -7.8421 C   0  0  0  0  0
    2.7550   -4.2997   -7.1678 C   0  0  0  0  0
    1.6961   -3.8455   -6.3765 C   0  0  0  0  0
    4.8608   -4.0443   -8.7947 Cl  0  0  0  0  0
    4.2147   -1.0246   -8.4535 C   0  0  0  0  0
    5.5211   -1.0868   -8.0739 F   0  0  0  0  0
    4.1976   -1.1753   -9.8069 F   0  0  0  0  0
    3.8379    0.2692   -8.2318 F   0  0  0  0  0
   -0.5757   -1.1932   -6.2964 O   0  0  0  0  0
   -2.1102   -1.0801   -1.8476 C   0  0  0  0  0
   -2.7994   -2.1990   -1.0527 C   0  0  0  0  0
   -3.7050   -1.6402    0.0533 C   0  0  0  0  0
   -4.4531   -2.7567    0.8270 C   0  0  0  0  0
   -3.5643   -3.7611    1.5630 C   0  0  0  0  0
   -4.0240   -5.0806    1.7362 C   0  0  0  0  0
   -3.2452   -6.0280    2.4031 C   0  0  0  0  0
   -2.0041   -5.6617    2.9081 C   0  0  0  0  0
   -1.5323   -4.3644    2.7643 C   0  0  0  0  0
   -2.3111   -3.4155    2.1001 C   0  0  0  0  0
   -1.2552   -6.5703    3.5452 F   0  0  0  0  0
   -5.5282   -2.1337    1.7189 C   0  0  0  0  0
   -6.8142   -1.9069    1.1928 C   0  0  0  0  0
   -7.8113   -1.3187    1.9727 C   0  0  0  0  0
   -7.5303   -0.9532    3.2828 C   0  0  0  0  0
   -6.2683   -1.1594    3.8243 C   0  0  0  0  0
   -5.2675   -1.7404    3.0437 C   0  0  0  0  0
   -8.4870   -0.3909    4.0315 F   0  0  0  0  0
    0.0247   -3.6834   -4.1273 H   0  0  0  0  0
   -1.0877   -3.6295   -5.5056 H   0  0  0  0  0
   -2.2150   -3.2829   -3.4048 H   0  0  0  0  0
   -2.4157   -1.8658   -4.4349 H   0  0  0  0  0
   -1.0480    0.1743   -3.9705 H   0  0  0  0  0
    0.0819    0.1512   -2.6160 H   0  0  0  0  0
    1.2340   -0.0752   -4.7551 H   0  0  0  0  0
    1.5359   -1.4516   -3.6924 H   0  0  0  0  0
    2.0681   -0.5093   -6.8716 H   0  0  0  0  0
    2.9327   -5.3698   -7.2515 H   0  0  0  0  0
    1.0907   -4.5968   -5.8761 H   0  0  0  0  0
   -0.6319   -1.7028   -7.1239 H   0  0  0  0  0
   -2.8623   -0.4792   -2.3735 H   0  0  0  0  0
   -1.6145   -0.4181   -1.1265 H   0  0  0  0  0
   -2.0333   -2.8542   -0.6246 H   0  0  0  0  0
   -3.4168   -2.8125   -1.7184 H   0  0  0  0  0
   -4.4418   -0.9728   -0.4159 H   0  0  0  0  0
   -3.1246   -1.0096    0.7370 H   0  0  0  0  0
   -4.9818   -3.3468    0.0614 H   0  0  0  0  0
   -4.9986   -5.3768    1.3505 H   0  0  0  0  0
   -3.5979   -7.0453    2.5330 H   0  0  0  0  0
   -0.5614   -4.0991    3.1703 H   0  0  0  0  0
   -1.9207   -2.4055    2.0080 H   0  0  0  0  0
   -7.0456   -2.1843    0.1661 H   0  0  0  0  0
   -8.8022   -1.1420    1.5678 H   0  0  0  0  0
   -6.0698   -0.8668    4.8503 H   0  0  0  0  0
   -4.2858   -1.8874    3.4868 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2  3  1  0  0  0
  2 39  1  0  0  0
  2 40  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 41  1  0  0  0
  4 42  1  0  0  0
  5  6  1  0  0  0
  5 43  1  0  0  0
  5 44  1  0  0  0
  6 18  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 14 17  1  0  0  0
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 23 24  2  0  0  0
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 27 58  1  0  0  0
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 32 33  2  0  0  0
 32 61  1  0  0  0
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 34 62  1  0  0  0
 35 63  1  0  0  0
M  END

>  <Chemical Name>
PENFLURIDOL

>  <PubChem CID>
33630

>  <Formula>
C28H27ClF5NO

>  <Molecular Weight>
523.972000

>  <IUPAC Name>
1-[4,4-bis(4-fluorophenyl)butyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]piperidin-4-ol

>  <XlogP>
7.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CN(CCC1(C2=CC(=C(C=C2)Cl)C(F)(F)F)O)CCCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C28H27ClF5NO/c29-26-12-7-21(18-25(26)28(32,33)34)27(36)13-16-35(17-14-27)15-1-2-24(19-3-8-22(30)9-4-19)20-5-10-23(31)11-6-20/h3-12,18,24,36H,1-2,13-17H2

>  <InChI Key>
MDLAAYDRRZXJIF-UHFFFAOYSA-N

