448890
  -OEChem-10051721093D

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M  END
> <DATABASE_ID>
DB07787

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
FC1=C2C(=O)NC(=O)N(CCCCN3CCC(=CC3)C3=CC=CC=C3)C2=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C23H24FN3O2/c24-19-9-6-10-20-21(19)22(28)25-23(29)27(20)14-5-4-13-26-15-11-18(12-16-26)17-7-2-1-3-8-17/h1-3,6-11H,4-5,12-16H2,(H,25,28,29)

> <INCHI_KEY>
PNPFDRCIGCUCMN-UHFFFAOYSA-N

> <FORMULA>
C23H24FN3O2

> <MOLECULAR_WEIGHT>
393.454

> <EXACT_MASS>
393.185255232

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.975010663202018

> <JCHEM_AVERAGE_POLARIZABILITY>
42.82429222293558

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
5-fluoro-1-[4-(4-phenyl-1,2,3,6-tetrahydropyridin-1-yl)butyl]-1,2,3,4-tetrahydroquinazoline-2,4-dione

> <ALOGPS_LOGP>
3.66

> <JCHEM_LOGP>
2.963791433171173

> <ALOGPS_LOGS>
-4.20

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.362512876398737

> <JCHEM_PKA_STRONGEST_BASIC>
8.753730166331767

> <JCHEM_POLAR_SURFACE_AREA>
52.650000000000006

> <JCHEM_REFRACTIVITY>
112.11910000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.49e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$