Mrv1909 01172003532D          

 36 39  0  0  0  0            999 V2000
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   -1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.6188    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0012    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7158    1.0313    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    0.7145   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -0.6188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    1.0313    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0012   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868    1.8563    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.7158    1.0313    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  2  7  1  0  0  0  0
  1 10  2  0  0  0  0
 11 12  1  0  0  0  0
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 14 17  1  0  0  0  0
  6 11  1  0  0  0  0
 19 20  1  0  0  0  0
 18 19  1  0  0  0  0
  3 18  1  0  0  0  0
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 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
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 29 36  1  0  0  0  0
 28 31  1  0  0  0  0
 24 28  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12064

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=C(C(=O)NC2=CC=C(OC3=C(Cl)C(N)=NC=C3)C(F)=C2)C(=O)N(C=C1)C1=CC=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C25H19ClF2N4O4/c1-2-35-19-10-12-32(16-6-3-14(27)4-7-16)25(34)21(19)24(33)31-15-5-8-18(17(28)13-15)36-20-9-11-30-23(29)22(20)26/h3-13H,2H2,1H3,(H2,29,30)(H,31,33)

> <INCHI_KEY>
VNBRGSXVFBYQNN-UHFFFAOYSA-N

> <FORMULA>
C25H19ClF2N4O4

> <MOLECULAR_WEIGHT>
512.893

> <EXACT_MASS>
512.106289233

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.08465205549123359

> <JCHEM_AVERAGE_POLARIZABILITY>
49.22685507988127

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-{4-[(2-amino-3-chloropyridin-4-yl)oxy]-3-fluorophenyl}-4-ethoxy-1-(4-fluorophenyl)-2-oxo-1,2-dihydropyridine-3-carboxamide

> <ALOGPS_LOGP>
4.46

> <JCHEM_LOGP>
3.928258060999999

> <ALOGPS_LOGS>
-5.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.65446303784337

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.823653468925295

> <JCHEM_PKA_STRONGEST_BASIC>
5.96605964851388

> <JCHEM_POLAR_SURFACE_AREA>
106.78

> <JCHEM_REFRACTIVITY>
132.79870000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.42e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bromopride

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12064

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
BMS-777607

$$$$