
 Fluspirilene

 66 70  0  0  0  0  0  0  0  0999 V2000
    0.5763    1.4841   -1.1814 C   0  0  0  0  0
    2.0747    1.4207   -0.8586 C   0  0  0  0  0
    2.4701    0.3899    0.1038 N   0  0  0  0  0
    2.0340   -0.9142   -0.3941 C   0  0  0  0  0
    0.5238   -1.0669   -0.4865 C   0  0  0  0  0
   -0.1930    0.1451   -1.1140 C   0  0  0  0  0
   -1.4223    0.4182   -0.2049 C   0  0  0  0  0
   -1.4380    0.7967    0.9564 O   0  0  0  0  0
   -2.5583    0.1394   -0.9189 N   0  0  0  0  0
   -2.2962   -0.4549   -2.1748 C   0  0  0  0  0
   -0.8780   -0.2223   -2.4025 N   0  0  0  0  0
   -0.2813   -0.7241   -3.5479 C   0  0  0  0  0
   -0.9760   -1.5488   -4.4560 C   0  0  0  0  0
   -0.3911   -2.0428   -5.6308 C   0  0  0  0  0
    0.9157   -1.7092   -5.9495 C   0  0  0  0  0
    1.6286   -0.8879   -5.0893 C   0  0  0  0  0
    1.0333   -0.4120   -3.9116 C   0  0  0  0  0
    2.0442    0.7336    1.4687 C   0  0  0  0  0
    2.4429   -0.2872    2.5430 C   0  0  0  0  0
    1.9779    0.1883    3.9288 C   0  0  0  0  0
    2.3523   -0.7946    5.0641 C   0  0  0  0  0
    2.1107   -0.1810    6.4451 C   0  0  0  0  0
    3.1496   -0.1746    7.3940 C   0  0  0  0  0
    2.9573    0.3858    8.6589 C   0  0  0  0  0
    1.7243    0.9328    8.9873 C   0  0  0  0  0
    0.6797    0.9335    8.0737 C   0  0  0  0  0
    0.8725    0.3816    6.8056 C   0  0  0  0  0
    1.5401    1.4681   10.2014 F   0  0  0  0  0
    1.7092   -2.1738    4.9223 C   0  0  0  0  0
    2.5194   -3.3233    4.9633 C   0  0  0  0  0
    1.9611   -4.5959    4.8236 C   0  0  0  0  0
    0.5895   -4.7280    4.6530 C   0  0  0  0  0
   -0.2341   -3.6117    4.6158 C   0  0  0  0  0
    0.3235   -2.3380    4.7463 C   0  0  0  0  0
    0.0542   -5.9486    4.5200 F   0  0  0  0  0
    0.4503    1.9546   -2.1650 H   0  0  0  0  0
    0.1391    2.2074   -0.4796 H   0  0  0  0  0
    2.6459    1.2611   -1.7800 H   0  0  0  0  0
    2.4114    2.4072   -0.5132 H   0  0  0  0  0
    2.4497   -1.7205    0.2211 H   0  0  0  0  0
    2.4772   -1.0836   -1.3838 H   0  0  0  0  0
    0.3002   -1.9872   -1.0412 H   0  0  0  0  0
    0.1466   -1.2570    0.5275 H   0  0  0  0  0
   -3.4646    0.1830   -0.4809 H   0  0  0  0  0
   -2.5342   -1.5211   -2.0869 H   0  0  0  0  0
   -2.9294    0.0243   -2.9280 H   0  0  0  0  0
   -2.0035   -1.8490   -4.2726 H   0  0  0  0  0
   -0.9662   -2.6844   -6.2933 H   0  0  0  0  0
    1.3724   -2.0790   -6.8630 H   0  0  0  0  0
    2.6489   -0.6013   -5.3311 H   0  0  0  0  0
    1.6341    0.2475   -3.3046 H   0  0  0  0  0
    0.9648    0.8931    1.5214 H   0  0  0  0  0
    2.5092    1.6916    1.7361 H   0  0  0  0  0
    3.5307   -0.4256    2.5417 H   0  0  0  0  0
    1.9856   -1.2576    2.3272 H   0  0  0  0  0
    0.8959    0.3650    3.9006 H   0  0  0  0  0
    2.4419    1.1625    4.1354 H   0  0  0  0  0
    3.4395   -0.9345    4.9693 H   0  0  0  0  0
    4.1201   -0.6022    7.1522 H   0  0  0  0  0
    3.7606    0.3977    9.3886 H   0  0  0  0  0
   -0.2776    1.3630    8.3513 H   0  0  0  0  0
    0.0419    0.3973    6.1050 H   0  0  0  0  0
    3.5955   -3.2352    5.0971 H   0  0  0  0  0
    2.5867   -5.4821    4.8471 H   0  0  0  0  0
   -1.3042   -3.7367    4.4850 H   0  0  0  0  0
   -0.3396   -1.4780    4.7065 H   0  0  0  0  0
  1  2  1  0  0  0
  1  6  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2 38  1  0  0  0
  2 39  1  0  0  0
  3  4  1  0  0  0
  3 18  1  0  0  0
  4  5  1  0  0  0
  4 40  1  0  0  0
  4 41  1  0  0  0
  5  6  1  0  0  0
  5 42  1  0  0  0
  5 43  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 44  1  0  0  0
 10 11  1  0  0  0
 10 45  1  0  0  0
 10 46  1  0  0  0
 11 12  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 47  1  0  0  0
 14 15  2  0  0  0
 14 48  1  0  0  0
 15 16  1  0  0  0
 15 49  1  0  0  0
 16 17  2  0  0  0
 16 50  1  0  0  0
 17 51  1  0  0  0
 18 19  1  0  0  0
 18 52  1  0  0  0
 18 53  1  0  0  0
 19 20  1  0  0  0
 19 54  1  0  0  0
 19 55  1  0  0  0
 20 21  1  0  0  0
 20 56  1  0  0  0
 20 57  1  0  0  0
 21 29  1  0  0  0
 21 22  1  0  0  0
 21 58  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 59  1  0  0  0
 24 25  2  0  0  0
 24 60  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 61  1  0  0  0
 27 62  1  0  0  0
 29 30  2  0  0  0
 29 34  1  0  0  0
 30 31  1  0  0  0
 30 63  1  0  0  0
 31 32  2  0  0  0
 31 64  1  0  0  0
 32 33  1  0  0  0
 32 35  1  0  0  0
 33 34  2  0  0  0
 33 65  1  0  0  0
 34 66  1  0  0  0
M  END

>  <Chemical Name>
Fluspirilene

>  <PubChem CID>
3396

>  <Formula>
C29H31F2N3O

>  <Molecular Weight>
475.584000

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

>  <XlogP>
5.600

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F

>  <Isomeric SMILES>
C1CN(CCC12C(=O)NCN2C3=CC=CC=C3)CCCC(C4=CC=C(C=C4)F)C5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C29H31F2N3O/c30-24-12-8-22(9-13-24)27(23-10-14-25(31)15-11-23)7-4-18-33-19-16-29(17-20-33)28(35)32-21-34(29)26-5-2-1-3-6-26/h1-3,5-6,8-15,27H,4,7,16-21H2,(H,32,35)

>  <InChI Key>
QOYHHIBFXOOADH-UHFFFAOYSA-N

