I45
  Mrv0541 02241213452D          

 30 32  0  0  0  0            999 V2000
    0.0529   -2.8935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674   -4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -4.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -4.1310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -3.3060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -2.0685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -1.6560    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615   -0.8310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    0.8190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    0.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -0.4185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    1.6440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3760    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6615    3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    2.8815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529    2.0565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4819   -2.8935    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0529   -5.3685    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905   -0.8310    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    0.8190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674    0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    3.2940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    2.8815    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0905    4.1190    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8049    4.5315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7674    1.6440    0.0000 C   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
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2 21  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 23  1  0  0  0  0
 11 12  1  0  0  0  0
 11 24  2  0  0  0  0
 12 13  1  0  0  0  0
 12 15  1  0  0  0  0
 13 14  2  0  0  0  0
 13 25  1  0  0  0  0
 15 16  2  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
 17 26  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 30  1  0  0  0  0
 26 27  2  0  0  0  0
 26 28  1  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07941

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=CC=C(C)C(=C1)N1C(C)=CC(OCC2=C(F)C=C(F)C=C2)=C(Br)C1=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H19BrF2N2O3/c1-12-4-5-14(21(28)26-3)9-18(12)27-13(2)8-19(20(23)22(27)29)30-11-15-6-7-16(24)10-17(15)25/h4-10H,11H2,1-3H3,(H,26,28)

> <INCHI_KEY>
KCAJXIDMCNPGHZ-UHFFFAOYSA-N

> <FORMULA>
C22H19BrF2N2O3

> <MOLECULAR_WEIGHT>
477.299

> <EXACT_MASS>
476.054711541

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.7925534264176545e-09

> <JCHEM_AVERAGE_POLARIZABILITY>
43.78792285277265

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-{3-bromo-4-[(2,4-difluorophenyl)methoxy]-6-methyl-2-oxo-1,2-dihydropyridin-1-yl}-N,4-dimethylbenzamide

> <ALOGPS_LOGP>
4.21

> <JCHEM_LOGP>
4.237491287666666

> <ALOGPS_LOGS>
-5.17

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.793866334444367

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7205821427150011

> <JCHEM_POLAR_SURFACE_AREA>
58.64

> <JCHEM_REFRACTIVITY>
116.85319999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.21e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07941

> <SECONDARY_ACCESSION_NUMBERS>
DB11722

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
PH-797804

$$$$