Mrv1572010221516342D          

 31 33  0  0  0  0            999 V2000
   -4.2869   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2869   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2867    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -0.2062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8577    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1433   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -1.4437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435   -0.2062    0.0000 C   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
  2  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
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 25 26  1  0  0  0  0
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 23 29  1  0  0  0  0
  9 30  1  0  0  0  0
 30 31  2  0  0  0  0
  6 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB05316

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)COC1=CC=C(CNC(=O)N(CC2=CC=C(F)C=C2)C2CCN(C)CC2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H34FN3O2/c1-19(2)18-31-24-10-6-20(7-11-24)16-27-25(30)29(23-12-14-28(3)15-13-23)17-21-4-8-22(26)9-5-21/h4-11,19,23H,12-18H2,1-3H3,(H,27,30)

> <INCHI_KEY>
RKEWSXXUOLRFBX-UHFFFAOYSA-N

> <FORMULA>
C25H34FN3O2

> <MOLECULAR_WEIGHT>
427.564

> <EXACT_MASS>
427.26350551

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
65

> <JCHEM_AVERAGE_POLARIZABILITY>
47.75709051157658

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[(4-fluorophenyl)methyl]-1-(1-methylpiperidin-4-yl)-3-{[4-(2-methylpropoxy)phenyl]methyl}urea

> <ALOGPS_LOGP>
4.19

> <JCHEM_LOGP>
4.012280543666666

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.06226680960826

> <JCHEM_PKA_STRONGEST_BASIC>
8.442151665465497

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
122.93279999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.48e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pimavanserin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB05316

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Pimavanserin

> <SYNONYMS>
Pimavanserin

> <PRODUCTS>
Nuplazid

> <SALTS>
Pimavanserin tartrate

$$$$