FRQ
  Mrv0541 02241213392D          

 29 32  0  0  0  0            999 V2000
   -2.7090    2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    2.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2800    3.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    4.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7090    3.7277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    2.4902    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    2.9027    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    3.7277    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    4.1402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    4.9652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    2.4902    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5656    1.6652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    1.2527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489    0.4277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634    0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -0.8098    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -2.4598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -2.0473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -1.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -3.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -3.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5778   -4.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8634   -4.9348    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -4.5223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1489   -3.6973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9945    4.9652    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  2  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 29  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  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
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 22  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 20 23  1  0  0  0  0
 21 22  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07787

> <DATABASE_NAME>
drugbank

> <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

> <DRUGBANK_ID>
DB07787

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
5-FLUORO-1-[4-(4-PHENYL-3,6-DIHYDROPYRIDIN-1(2H)-YL)BUTYL]QUINAZOLINE-2,4(1H,3H)-DIONE

$$$$