398
  Mrv1909 01162322142D          

 33 35  0  0  0  0            999 V2000
    1.6500    3.0938    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.2540    3.9188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9041    3.9188    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    4.7439    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.0938    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -2.2688    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -4.3313    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    8.7949   -3.5062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    3.9188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3659   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370   -4.3313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6515   -4.7439    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0803   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5094   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0804   -4.7437    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 25  1  0  0  0  0
  3 25  1  0  0  0  0
  4 25  1  0  0  0  0
  5 17  1  0  0  0  0
  5 26  1  0  0  0  0
  6 24  2  0  0  0  0
  7 31  2  0  0  0  0
  8 12  1  0  0  0  0
  8 24  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
 10 28  2  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  2  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 18  2  0  0  0  0
 13 25  1  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 22  2  0  0  0  0
 17 23  1  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 26 27  2  0  0  0  0
 26 29  1  0  0  0  0
 27 28  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  2  0  0  0  0
 10 33  1  0  0  0  0
M  CHG  2  10   1  33  -1
M  END
> <DATABASE_ID>
DBMET03578

> <DATABASE_NAME>
drugbank

> <SMILES>
CNC(=O)C1=[N+]([O-])C=CC(OC2=CC=C(NC(=O)NC3=CC(=C(Cl)C=C3)C(F)(F)F)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H16ClF3N4O4/c1-26-19(30)18-11-15(8-9-29(18)32)33-14-5-2-12(3-6-14)27-20(31)28-13-4-7-17(22)16(10-13)21(23,24)25/h2-11H,1H3,(H,26,30)(H2,27,28,31)

> <INCHI_KEY>
BQAZCCVUZDIZDC-UHFFFAOYSA-N

> <FORMULA>
C21H16ClF3N4O4

> <MOLECULAR_WEIGHT>
480.83

> <EXACT_MASS>
480.0812172

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
49

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.000394002962771256

> <JCHEM_AVERAGE_POLARIZABILITY>
42.12667507262456

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-[4-({[4-chloro-3-(trifluoromethyl)phenyl]carbamoyl}amino)phenoxy]-2-(methylcarbamoyl)pyridin-1-ium-1-olate

> <ALOGPS_LOGP>
4.10

> <JCHEM_LOGP>
3.134910594999999

> <ALOGPS_LOGS>
-5.85

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.585900287424437

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.436402174936777

> <JCHEM_PKA_STRONGEST_BASIC>
-0.17779472859514858

> <JCHEM_POLAR_SURFACE_AREA>
106.4

> <JCHEM_REFRACTIVITY>
118.08010000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.78e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2S)-4-[7-(8-chloronaphthalen-1-yl)-2-{[(2S)-1-methylpyrrolidin-2-yl]methoxy}-5H,6H,8H-pyrido[3,4-d]pyrimidin-4-yl]-1-(2-fluoroprop-2-enoyl)piperazin-2-yl]acetonitrile

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03578

> <NAME>
Sorafenib N-oxide

> <UNII>
5XYK65KIGD

$$$$