
 HALOPERIDOL DECANOATE

 78 80  0  0  0  0  0  0  0  0999 V2000
    0.9817    3.0291    3.9572 C   0  0  0  0  0
    2.3248    3.6934    4.2145 C   0  0  0  0  0
    3.0197    4.0781    2.9084 C   0  0  0  0  0
    4.3753    4.7357    3.1731 C   0  0  0  0  0
    5.0566    5.1534    1.8689 C   0  0  0  0  0
    6.4196    5.7958    2.1337 C   0  0  0  0  0
    7.0781    6.2579    0.8330 C   0  0  0  0  0
    8.4560    6.8688    1.0896 C   0  0  0  0  0
    9.0831    7.3718   -0.2048 C   0  0  0  0  0
   10.4824    7.8823    0.0295 C   0  0  0  0  0
   10.7736    9.0654    0.0992 O   0  0  0  0  0
   11.3331    6.8369    0.1511 O   0  0  0  0  0
   12.7892    6.9543    0.2602 C   0  0  0  0  0
   13.2520    5.5819   -0.3038 C   0  0  0  0  0
   12.9471    5.4663   -1.8033 C   0  0  0  0  0
   13.5428    6.5402   -2.6125 N   0  0  0  0  0
   13.1150    7.8540   -2.1058 C   0  0  0  0  0
   13.4109    8.0616   -0.6198 C   0  0  0  0  0
   15.0050    6.4546   -2.7490 C   0  0  0  0  0
   15.4433    5.2683   -3.6135 C   0  0  0  0  0
   16.9585    5.2509   -3.7972 C   0  0  0  0  0
   17.3504    4.1128   -4.7163 C   0  0  0  0  0
   17.6255    3.0034   -4.2606 O   0  0  0  0  0
   17.3203    4.3079   -6.1965 C   0  0  0  0  0
   17.1512    3.1720   -7.0047 C   0  0  0  0  0
   17.1018    3.2950   -8.3948 C   0  0  0  0  0
   17.2322    4.5503   -8.9746 C   0  0  0  0  0
   17.4108    5.6844   -8.1903 C   0  0  0  0  0
   17.4538    5.5668   -6.7976 C   0  0  0  0  0
   17.1889    4.6710  -10.3073 F   0  0  0  0  0
   13.2313    7.1305    1.7269 C   0  0  0  0  0
   12.3775    7.6743    2.7027 C   0  0  0  0  0
   12.8030    7.8634    4.0237 C   0  0  0  0  0
   14.0948    7.5118    4.3953 C   0  0  0  0  0
   14.9687    6.9847    3.4536 C   0  0  0  0  0
   14.5437    6.8073    2.1322 C   0  0  0  0  0
   14.6173    7.7433    6.0169 Cl  0  0  0  0  0
    0.4993    2.7705    4.9051 H   0  0  0  0  0
    1.1041    2.1093    3.3765 H   0  0  0  0  0
    0.3121    3.6972    3.4064 H   0  0  0  0  0
    2.9607    3.0091    4.7880 H   0  0  0  0  0
    2.1712    4.5870    4.8307 H   0  0  0  0  0
    2.3805    4.7664    2.3421 H   0  0  0  0  0
    3.1603    3.1841    2.2887 H   0  0  0  0  0
    5.0212    4.0374    3.7191 H   0  0  0  0  0
    4.2379    5.6164    3.8121 H   0  0  0  0  0
    4.4142    5.8609    1.3307 H   0  0  0  0  0
    5.1841    4.2765    1.2224 H   0  0  0  0  0
    7.0716    5.0750    2.6421 H   0  0  0  0  0
    6.2986    6.6534    2.8066 H   0  0  0  0  0
    6.4341    6.9953    0.3385 H   0  0  0  0  0
    7.1782    5.4061    0.1489 H   0  0  0  0  0
    9.1075    6.1206    1.5578 H   0  0  0  0  0
    8.3728    7.6992    1.8015 H   0  0  0  0  0
    8.4887    8.1870   -0.6329 H   0  0  0  0  0
    9.1245    6.5833   -0.9654 H   0  0  0  0  0
   12.7287    4.7694    0.2181 H   0  0  0  0  0
   14.3212    5.4052   -0.1554 H   0  0  0  0  0
   13.2577    4.4804   -2.1634 H   0  0  0  0  0
   11.8603    5.4817   -1.9589 H   0  0  0  0  0
   13.5855    8.6555   -2.6892 H   0  0  0  0  0
   12.0400    7.9641   -2.2925 H   0  0  0  0  0
   14.4991    8.0901   -0.4744 H   0  0  0  0  0
   13.0634    9.0559   -0.3217 H   0  0  0  0  0
   15.5077    6.4148   -1.7763 H   0  0  0  0  0
   15.3658    7.3639   -3.2477 H   0  0  0  0  0
   14.9472    5.3215   -4.5908 H   0  0  0  0  0
   15.1412    4.3182   -3.1589 H   0  0  0  0  0
   17.4565    5.0876   -2.8333 H   0  0  0  0  0
   17.3340    6.2087   -4.1627 H   0  0  0  0  0
   17.0495    2.1868   -6.5520 H   0  0  0  0  0
   16.9641    2.4215   -9.0243 H   0  0  0  0  0
   17.5190    6.6533   -8.6688 H   0  0  0  0  0
   17.6098    6.4692   -6.2161 H   0  0  0  0  0
   11.3649    7.9807    2.4601 H   0  0  0  0  0
   12.1194    8.2937    4.7508 H   0  0  0  0  0
   15.9842    6.7172    3.7338 H   0  0  0  0  0
   15.2724    6.4221    1.4229 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  2  3  1  0  0  0
  2 41  1  0  0  0
  2 42  1  0  0  0
  3  4  1  0  0  0
  3 43  1  0  0  0
  3 44  1  0  0  0
  4  5  1  0  0  0
  4 45  1  0  0  0
  4 46  1  0  0  0
  5  6  1  0  0  0
  5 47  1  0  0  0
  5 48  1  0  0  0
  6  7  1  0  0  0
  6 49  1  0  0  0
  6 50  1  0  0  0
  7  8  1  0  0  0
  7 51  1  0  0  0
  7 52  1  0  0  0
  8  9  1  0  0  0
  8 53  1  0  0  0
  8 54  1  0  0  0
  9 10  1  0  0  0
  9 55  1  0  0  0
  9 56  1  0  0  0
 10 12  1  0  0  0
 10 11  2  0  0  0
 12 13  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 13 31  1  0  0  0
 14 15  1  0  0  0
 14 57  1  0  0  0
 14 58  1  0  0  0
 15 16  1  0  0  0
 15 59  1  0  0  0
 15 60  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  1  0  0  0
 17 61  1  0  0  0
 17 62  1  0  0  0
 18 63  1  0  0  0
 18 64  1  0  0  0
 19 20  1  0  0  0
 19 65  1  0  0  0
 19 66  1  0  0  0
 20 21  1  0  0  0
 20 67  1  0  0  0
 20 68  1  0  0  0
 21 22  1  0  0  0
 21 69  1  0  0  0
 21 70  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 71  1  0  0  0
 26 27  2  0  0  0
 26 72  1  0  0  0
 27 28  1  0  0  0
 27 30  1  0  0  0
 28 29  2  0  0  0
 28 73  1  0  0  0
 29 74  1  0  0  0
 31 32  2  0  0  0
 31 36  1  0  0  0
 32 33  1  0  0  0
 32 75  1  0  0  0
 33 34  2  0  0  0
 33 76  1  0  0  0
 34 35  1  0  0  0
 34 37  1  0  0  0
 35 36  2  0  0  0
 35 77  1  0  0  0
 36 78  1  0  0  0
M  END

>  <Chemical Name>
HALOPERIDOL DECANOATE

>  <PubChem CID>
52919

>  <Formula>
C31H41ClFNO3

>  <Molecular Weight>
530.121000

>  <IUPAC Name>
[4-(4-chlorophenyl)-1-[4-(4-fluorophenyl)-4-oxobutyl]piperidin-4-yl] decanoate

>  <XlogP>
7.900

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl

>  <Isomeric SMILES>
CCCCCCCCCC(=O)OC1(CCN(CC1)CCCC(=O)C2=CC=C(C=C2)F)C3=CC=C(C=C3)Cl

>  <InChI Std. ID>
InChI=1S/C31H41ClFNO3/c1-2-3-4-5-6-7-8-11-30(36)37-31(26-14-16-27(32)17-15-26)20-23-34(24-21-31)22-9-10-29(35)25-12-18-28(33)19-13-25/h12-19H,2-11,20-24H2,1H3

>  <InChI Key>
GUTXTARXLVFHDK-UHFFFAOYSA-N

