Mrv1718011071714092D          

 30 33  0  0  0  0            999 V2000
   -4.0848    2.1763    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    2.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6559    2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9413    2.5889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9412    3.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6557    3.8263    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3703    3.4138    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2269    2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2268    1.3514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5123    0.9388    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2020    1.3512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2021    2.1763    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5124    2.5888    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9866    1.0962    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4716    1.7635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9868    2.4310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2419    3.2156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6900    3.8288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9449    4.6133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3928    5.2265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4140    5.0551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6690    4.2704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1169    3.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0489    3.3869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3719    2.8726    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.7518    4.7848    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6478    6.0111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0958    6.6242    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4547    6.1826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1998    5.3980    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  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
  6  7  2  0  0  0  0
  2  3  2  0  0  0  0
  7  2  1  0  0  0  0
  4  8  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
  8  9  2  0  0  0  0
 13  8  1  0  0  0  0
 15 16  2  0  0  0  0
 12 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 14 15  1  0  0  0  0
 11 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 18 19  2  0  0  0  0
 23 18  1  0  0  0  0
 17 24  2  0  0  0  0
 23 25  1  0  0  0  0
 19 26  1  0  0  0  0
 20 27  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01854

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][N]([H])([H])C1=CC=C(F)C(C(=O)C2=CNC3=NC=C(C=C23)C2=CC=CC(Cl)=C2)=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C20H13ClF2N3O/c21-12-3-1-2-10(6-12)11-7-13-14(9-26-20(13)25-8-11)19(27)17-15(22)4-5-16(24)18(17)23/h1-9H,24H3,(H,25,26)

> <INCHI_KEY>
BGFSPEOETFKYPK-UHFFFAOYSA-N

> <FORMULA>
C20H13ClF2N3O

> <MOLECULAR_WEIGHT>
384.79

> <EXACT_MASS>
384.0715211

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
37.43428129314078

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroaniline

> <ALOGPS_LOGP>
4.76

> <ALOGPS_LOGS>
-5.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
73.39

> <JCHEM_REFRACTIVITY>
110.82069999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[5-(3-chlorophenyl)-1H-pyrrolo[2,3-b]pyridine-3-carbonyl]-2,4-difluoroaniline

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01854

> <NAME>
vemurafenib intermediary metabolite

$$$$