GQL
  Mrv0541 02241213412D          

 27 30  0  0  0  0            999 V2000
    1.1905   -1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -0.8873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -0.0623    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -1.2998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194   -2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905   -2.1248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0791   -1.7123    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -1.0448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1509   -0.2602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6561   -0.0887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081   -0.7018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0151   -0.5302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7799    1.8236    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9729    1.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7180    0.8675    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9110    0.6960    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2700    0.2544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7029    0.3529    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4059   -2.3797    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049   -2.5373    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    0.3502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1905    1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4760    1.5877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.5877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    1.1752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3339    1.5877    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.6194    0.3502    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  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  3 21  2  0  0  0  0
  3 27  1  0  0  0  0
  4  5  2  0  0  0  0
  5 20  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  2  0  0  0  0
  7  8  1  0  0  0  0
  7 19  2  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 16  1  0  0  0  0
 11 12  1  0  0  0  0
 12 17  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 25 27  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07840

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC(=CC=C1)C(\O)=C1/C=NC2=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/h2-11,26H,1H3/b20-18-

> <INCHI_KEY>
InChIKey=HQMUBYFTZASKLP-ZZEZOPTASA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
35.38143276909555

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
364.102334112

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C21H14F2N2O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.06

> <JCHEM_LOGP>
4.232266728

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MASS>
364.3449

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.059601999424034

> <JCHEM_PKA_STRONGEST_BASIC>
0.923064301634834

> <JCHEM_POLAR_SURFACE_AREA>
54.71

> <JCHEM_REFRACTIVITY>
101.35530000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.52e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(3E)-4-(3,5-difluorophenyl)pyrrolo[2,3-b]pyridin-3-ylidene](3-methoxyphenyl)methanol

> <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

$$$$