5327066
  -OEChem-10051721203D

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    2.0099    1.3176   -0.2405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5657    0.4525    1.1741 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7572   -0.3653    0.2121 C   0  0  0  0  0  0  0  0  0  0  0  0
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    6.2603   -1.5113   -0.1452 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB08423

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=C(C=NN1C1=CC=C(F)C=C1)C(=O)C1=CC(OC2CCNCC2)=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H21FN4O2/c22-15-4-6-16(7-5-15)26-21(23)19(13-25-26)20(27)14-2-1-3-18(12-14)28-17-8-10-24-11-9-17/h1-7,12-13,17,24H,8-11,23H2

> <INCHI_KEY>
QKZZJXRGCHXIAI-UHFFFAOYSA-N

> <FORMULA>
C21H21FN4O2

> <MOLECULAR_WEIGHT>
380.4154

> <EXACT_MASS>
380.164854141

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.998470029169414

> <JCHEM_AVERAGE_POLARIZABILITY>
39.78175485875556

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(4-fluorophenyl)-4-[3-(piperidin-4-yloxy)benzoyl]-1H-pyrazol-5-amine

> <ALOGPS_LOGP>
2.56

> <JCHEM_LOGP>
3.057571274666666

> <ALOGPS_LOGS>
-4.50

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_BASIC>
9.81024769808933

> <JCHEM_POLAR_SURFACE_AREA>
82.17

> <JCHEM_REFRACTIVITY>
105.7849

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$