6433122
  -OEChem-10051722593D

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    3.4175    1.2557   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.7349   -0.0782   -0.3813 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.2101    1.9547    0.7863 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5981   -0.0039    1.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8316   -2.0590   -0.2595 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2869    1.3348    1.4171 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7922   -2.1937   -1.1505 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.7460   -3.0976    0.0783 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13094

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AQRLDDAFYYAIJP-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
FC1=CC=C(CCN2CCN(CC2)C(=O)C2=C3NC=C(C#N)C3=CC=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H21FN4O/c23-18-6-4-16(5-7-18)8-9-26-10-12-27(13-11-26)22(28)20-3-1-2-19-17(14-24)15-25-21(19)20/h1-7,15,25H,8-13H2

> <INCHI_KEY>
AQRLDDAFYYAIJP-UHFFFAOYSA-N

> <FORMULA>
C22H21FN4O

> <MOLECULAR_WEIGHT>
376.435

> <EXACT_MASS>
376.169939475

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_POLARIZABILITY>
40.94505327963435

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{4-[2-(4-fluorophenyl)ethyl]piperazine-1-carbonyl}-1H-indole-3-carbonitrile

> <ALOGPS_LOGP>
3.03

> <JCHEM_LOGP>
3.2290522606666654

> <ALOGPS_LOGS>
-4.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.202253582307524

> <JCHEM_PKA_STRONGEST_BASIC>
7.045533325589986

> <JCHEM_POLAR_SURFACE_AREA>
63.13

> <JCHEM_REFRACTIVITY>
107.37200000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pruvanserin

> <JCHEM_VEBER_RULE>
0

$$$$