Mrv1652312081619462D          

 32 33  0  0  0  0            999 V2000
    0.2062   -1.0717    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2063   -0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2063    0.3572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2062    1.0717    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0313    0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0313   -0.3572    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280    0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5136    1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2280    1.7898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    1.3773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9425    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570    0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6570   -0.6852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3715    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0859    0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8004    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5149    0.1398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293    0.5523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9438    0.1398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.9438   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2293   -1.0977    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5149   -0.6852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7683   -0.7140    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2055   -0.0143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0300   -0.0431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4173   -0.7716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9801   -1.4712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1556   -1.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2418   -0.8003    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.3810   -1.3848    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.7898    0.0000 F   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  2  0  0  0  0
  3  5  1  0  0  0  0
  2  6  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 18 23  1  0  0  0  0
 21 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
 21 31  1  0  0  0  0
  9 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001232

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H23ClFNO2.C3H6O3/c22-18-7-5-17(6-8-18)21(26)11-14-24(15-12-21)13-1-2-20(25)16-3-9-19(23)10-4-16;1-2(4)3(5)6/h3-10,26H,1-2,11-15H2;2,4H,1H3,(H,5,6)

> <INCHI_KEY>
BVUSNQJCSYDJJG-UHFFFAOYSA-N

> <FORMULA>
C24H29ClFNO5

> <MOLECULAR_WEIGHT>
465.95

> <EXACT_MASS>
465.1718289

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
61

> <JCHEM_AVERAGE_POLARIZABILITY>
39.793622463979574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-hydroxypropanoic acid; 4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one

> <ALOGPS_LOGP>
3.70

> <JCHEM_LOGP>
3.6611138006666666

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.398188334958146

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.963255005315197

> <JCHEM_PKA_STRONGEST_BASIC>
8.045287776980366

> <JCHEM_POLAR_SURFACE_AREA>
40.540000000000006

> <JCHEM_REFRACTIVITY>
102.59190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.46e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
haloperidol; lactic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001232

> <NAME>
Haloperidol lactate

> <DRUG_DRUGBANK_ID>
DB00502

> <DRUG_NAME>
Haloperidol

> <CAS_NUMBER>
53515-91-6

> <UNII>
6387S86PK3

$$$$