448889
  -OEChem-10051720083D

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    6.5630    0.8474   -1.4042 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB03072

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC=CC2=C1N=C(CCCN1CCC(=CC1)C1=CC=C(F)C=C1)NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H24FN3O/c1-16-4-2-5-20-22(16)25-21(26-23(20)28)6-3-13-27-14-11-18(12-15-27)17-7-9-19(24)10-8-17/h2,4-5,7-11H,3,6,12-15H2,1H3,(H,25,26,28)

> <INCHI_KEY>
LOFDUAJQRUYHBR-UHFFFAOYSA-N

> <FORMULA>
C23H24FN3O

> <MOLECULAR_WEIGHT>
377.4546

> <EXACT_MASS>
377.19034061

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0653994316329676

> <JCHEM_AVERAGE_POLARIZABILITY>
42.18895465066841

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{3-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]propyl}-8-methyl-3,4-dihydroquinazolin-4-one

> <ALOGPS_LOGP>
3.89

> <JCHEM_LOGP>
3.810142988392567

> <ALOGPS_LOGS>
-4.48

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.980474129126712

> <JCHEM_PKA_STRONGEST_BASIC>
8.789314219577797

> <JCHEM_POLAR_SURFACE_AREA>
44.7

> <JCHEM_REFRACTIVITY>
113.0125

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$