Mrv1909 01022017182D          

 27 30  0  0  0  0            999 V2000
   -1.6504    2.4165    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1254    0.9875    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1360    0.9889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8176   -0.7061    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -1.9304    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -2.0914    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1552   -0.6025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504   -0.4413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9359   -1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3261   -1.2663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1010    0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -0.8539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9083    0.3517    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3648   -1.6789    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6504    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593   -0.2622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1646    1.1360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0628    1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004    0.9875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2666   -0.0920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8879    1.7020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9719    1.3061    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5229    0.6921    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6249   -0.5360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 22  1  0  0  0  0
  3 13  2  0  0  0  0
  4 23  1  0  0  0  0
  4 27  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 14  1  0  0  0  0
 12 17  2  0  0  0  0
 12 18  1  0  0  0  0
 13 15  1  0  0  0  0
 14 16  2  0  0  0  0
 15 19  2  0  0  0  0
 15 20  1  0  0  0  0
 17 22  1  0  0  0  0
 18 21  2  0  0  0  0
 19 23  1  0  0  0  0
 20 25  2  0  0  0  0
 21 24  1  0  0  0  0
 22 24  2  0  0  0  0
 23 26  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07840

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=CC(=C1)C(=O)C1=CNC2=NC=CC(=C12)C1=CC(F)=CC(F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C21H14F2N2O2/c1-27-16-4-2-3-12(9-16)20(26)18-11-25-21-19(18)17(5-6-24-21)13-7-14(22)10-15(23)8-13/h2-11H,1H3,(H,24,25)

> <INCHI_KEY>
MCTZMJQJFCGZBX-UHFFFAOYSA-N

> <FORMULA>
C21H14F2N2O2

> <MOLECULAR_WEIGHT>
364.352

> <EXACT_MASS>
364.102334025

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
4.2860539960424544e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
34.83841547555514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-(3,5-difluorophenyl)-3-(3-methoxybenzoyl)-1H-pyrrolo[2,3-b]pyridine

> <JCHEM_LOGP>
4.456108443333333

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.285266033939665

> <JCHEM_PKA_STRONGEST_BASIC>
2.681672074843975

> <JCHEM_POLAR_SURFACE_AREA>
54.980000000000004

> <JCHEM_REFRACTIVITY>
97.54790000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
potassium (1R)-4-{[1,1'-biphenyl]-4-yl}-1-(dipotassiooxyphosphoryl)butane-1-sulfonate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07840

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
(E)-[4-(3,5-Difluorophenyl)-3H-pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol

$$$$