FRM
  Mrv0541 02231216402D          

 28 31  0  0  0  0            999 V2000
   -3.1300    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1300    2.9705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    1.7330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    2.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2721    2.9705    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    3.3830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9866    4.2080    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    1.7330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424    0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569    0.4955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -0.3295    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -1.9795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -0.7420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -2.8045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8713   -4.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -4.4545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -4.0420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4424   -3.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4155    0.9080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1569   -5.2795    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2 27  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 21 26  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 28  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB03072

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB03072

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01494

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-{3-[4-(4-Fluorophenyl)-3,6-Dihydro-1(2h)-Pyridinyl]Propyl}-8-Methyl-4(3h)-Quinazolinone

$$$$