
 Fluspiperone

 55 58  0  0  0  0  0  0  0  0999 V2000
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    1.4418   -1.2606    0.1708 C   0  0  0  0  0
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    0.0906   -3.5245   -0.5095 C   0  0  0  0  0
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   -1.8557   -2.1119   -1.0486 C   0  0  0  0  0
   -2.4368   -1.9567    0.0128 O   0  0  0  0  0
   -2.4972   -2.1675   -2.2570 N   0  0  0  0  0
   -1.6142   -2.1759   -3.3618 C   0  0  0  0  0
   -0.3059   -2.4762   -2.7920 N   0  0  0  0  0
    0.8165   -2.4306   -3.6082 C   0  0  0  0  0
    0.7289   -2.1042   -4.9796 C   0  0  0  0  0
    1.8533   -2.0399   -5.8146 C   0  0  0  0  0
    3.1028   -2.3282   -5.3002 C   0  0  0  0  0
    3.2407   -2.6797   -3.9706 C   0  0  0  0  0
    2.1084   -2.7271   -3.1444 C   0  0  0  0  0
    4.1808   -2.2724   -6.0917 F   0  0  0  0  0
    0.1679   -1.1675    2.2835 C   0  0  0  0  0
    0.9643   -0.0080    2.9069 C   0  0  0  0  0
    0.1539    0.7602    3.9496 C   0  0  0  0  0
   -1.0128    1.5129    3.3381 C   0  0  0  0  0
   -2.1489    1.0431    3.3864 O   0  0  0  0  0
   -0.7967    2.8290    2.6569 C   0  0  0  0  0
    0.4480    3.4731    2.6191 C   0  0  0  0  0
    0.5804    4.7078    1.9739 C   0  0  0  0  0
   -0.5251    5.2950    1.3691 C   0  0  0  0  0
   -1.7650    4.6713    1.3933 C   0  0  0  0  0
   -1.9011    3.4389    2.0366 C   0  0  0  0  0
   -0.3912    6.4778    0.7559 F   0  0  0  0  0
    0.8249   -0.4701   -1.7209 H   0  0  0  0  0
   -0.3538   -0.2598   -0.4610 H   0  0  0  0  0
    2.2515   -1.8466   -0.2781 H   0  0  0  0  0
    1.9317   -0.3218    0.4455 H   0  0  0  0  0
   -0.7793   -3.2311    1.4380 H   0  0  0  0  0
    0.7492   -4.0611    1.4636 H   0  0  0  0  0
    1.0398   -3.9324   -0.8616 H   0  0  0  0  0
   -0.6341   -4.3392   -0.6436 H   0  0  0  0  0
   -3.4921   -2.0083   -2.3149 H   0  0  0  0  0
   -1.9480   -2.9371   -4.0732 H   0  0  0  0  0
   -1.6521   -1.1778   -3.8118 H   0  0  0  0  0
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    1.7518   -1.7666   -6.8602 H   0  0  0  0  0
    4.2218   -2.9212   -3.5756 H   0  0  0  0  0
    2.2868   -3.0229   -2.1205 H   0  0  0  0  0
   -0.1651   -1.8091    3.1103 H   0  0  0  0  0
   -0.7339   -0.7846    1.7938 H   0  0  0  0  0
    1.2977    0.6913    2.1350 H   0  0  0  0  0
    1.8636   -0.4096    3.3901 H   0  0  0  0  0
    0.7908    1.4568    4.5037 H   0  0  0  0  0
   -0.2465    0.0716    4.7037 H   0  0  0  0  0
    1.3307    3.0434    3.0820 H   0  0  0  0  0
    1.5394    5.2168    1.9416 H   0  0  0  0  0
   -2.6175    5.1445    0.9164 H   0  0  0  0  0
   -2.8767    2.9544    2.0536 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
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 11 12  1  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
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 29 55  1  0  0  0
M  END

>  <Chemical Name>
Fluspiperone

>  <PubChem CID>
166535

>  <Formula>
C23H25F2N3O2

>  <Molecular Weight>
413.469000

>  <IUPAC Name>
1-(4-fluorophenyl)-8-[4-(4-fluorophenyl)-4-oxobutyl]-1,3,8-triazaspiro[4.5]decan-4-one

>  <XlogP>
3.100

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=C(C=C3)F)CCCC(=O)C4=CC=C(C=C4)F

>  <Isomeric SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=C(C=C3)F)CCCC(=O)C4=CC=C(C=C4)F

>  <InChI Std. ID>
InChI=1S/C23H25F2N3O2/c24-18-5-3-17(4-6-18)21(29)2-1-13-27-14-11-23(12-15-27)22(30)26-16-28(23)20-9-7-19(25)8-10-20/h3-10H,1-2,11-16H2,(H,26,30)

>  <InChI Key>
RIOZXKPJYKSKJV-UHFFFAOYSA-N

