Mrv1652312081619462D          

 37 39  0  0  0  0            999 V2000
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   -1.8050   -6.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.3761   -6.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3384   -6.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0529   -6.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7674   -6.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4818   -6.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1963   -6.7232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -6.3107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9108   -5.4857    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -6.7232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6252   -7.5482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9074   -8.3234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3771   -8.9554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5646   -8.8121    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2825   -8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8128   -7.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0343   -9.4441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3165  -10.2194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7862  -10.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0684  -11.6266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8808  -11.7699    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5381  -12.2586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8202  -13.0338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2899  -13.6658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4775  -13.5226    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1953  -12.7473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7256  -12.1153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9472  -14.1546    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4377   -7.4049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7199   -6.6297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5323   -6.4864    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0626   -7.1184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805   -7.8936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9680   -8.0369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8751   -6.9751    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
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 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 13 18  1  0  0  0  0
 16 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
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 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  2  0  0  0  0
 24 29  1  0  0  0  0
 27 30  1  0  0  0  0
 13 31  1  0  0  0  0
 31 32  2  0  0  0  0
 32 33  1  0  0  0  0
 33 34  2  0  0  0  0
 34 35  1  0  0  0  0
 35 36  2  0  0  0  0
 31 36  1  0  0  0  0
 34 37  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001195

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCCCCCCCC(=O)OC1(CCN(CCCC(=O)C2=CC=C(F)C=C2)CC1)C1=CC=C(Cl)C=C1

> <INCHI_IDENTIFIER>
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

> <FORMULA>
C31H41ClFNO3

> <MOLECULAR_WEIGHT>
530.12

> <EXACT_MASS>
529.2759

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
78

> <JCHEM_AVERAGE_POLARIZABILITY>
60.00511513485539

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
7.22

> <JCHEM_LOGP>
7.914755713

> <ALOGPS_LOGS>
-6.97

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.396519793943078

> <JCHEM_PKA_STRONGEST_BASIC>
8.240512336107171

> <JCHEM_POLAR_SURFACE_AREA>
46.61

> <JCHEM_REFRACTIVITY>
148.57729999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
16

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.72e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
haloperidol decanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001195

> <NAME>
Haloperidol decanoate

> <DRUG_DRUGBANK_ID>
DB00502

> <DRUG_NAME>
Haloperidol

> <CAS_NUMBER>
74050-97-8

> <UNII>
AC20PJ4101

$$$$