311
  Mrv0541 02241213072D          

 24 26  0  0  0  0            999 V2000
    1.7969    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5113   -1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6334    1.2863    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9485    0.3359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3358   -0.3349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7755   -1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3466   -1.1887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    0.0488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044   -0.3637    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4900    0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7969   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9189    0.8738    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0610    0.0488    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0824   -0.3637    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3679    0.8738    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2044    2.1113    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2 18  2  0  0  0  0
  2 20  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  2  0  0  0  0
  3 21  1  0  0  0  0
  4  5  1  0  0  0  0
  4 14  1  0  0  0  0
  4 21  2  0  0  0  0
  5 17  2  0  0  0  0
  5 18  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  2  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 19  1  0  0  0  0
  9 19  1  0  0  0  0
  9 22  1  0  0  0  0
 10 20  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06992

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=CC=C(C=C1F)C1=NC(=CC=C1)C(=O)N1CCCC(C)(C)C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H23FN2O/c1-14-8-9-15(12-16(14)21)17-6-4-7-18(22-17)19(24)23-11-5-10-20(2,3)13-23/h4,6-9,12H,5,10-11,13H2,1-3H3

> <INCHI_KEY>
SIDDLTBLAQYZIZ-UHFFFAOYSA-N

> <FORMULA>
C20H23FN2O

> <MOLECULAR_WEIGHT>
326.4078

> <EXACT_MASS>
326.179441573

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.476609307579523e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
36.18832548772791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(3,3-dimethylpiperidine-1-carbonyl)-6-(3-fluoro-4-methylphenyl)pyridine

> <ALOGPS_LOGP>
4.05

> <JCHEM_LOGP>
4.721954961666667

> <ALOGPS_LOGS>
-4.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
1.3940448340494442

> <JCHEM_POLAR_SURFACE_AREA>
33.2

> <JCHEM_REFRACTIVITY>
93.4344

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB06992

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(3,3-dimethylpiperidin-1-yl)(6-(3-fluoro-4-methylphenyl)pyridin-2-yl)methanone

$$$$