320
  Mrv0541 02241213072D          

 31 34  0  0  0  0            999 V2000
   -6.0303   -0.9389    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3159    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6014   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8869    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1725    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4580   -0.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7435    0.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0290   -0.5264    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3146    0.7111    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433    0.7111    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3999   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1144   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8288   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -0.9389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2578    0.2986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722    0.7111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867    0.2986    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6867   -0.5264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9722   -0.9389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2998   -1.0785    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9643   -1.8321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1438   -1.7459    0.0000 C   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
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  4  7  2  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 19  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 17 21  2  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 23 28  1  0  0  0  0
 24 25  1  0  0  0  0
 25 26  2  0  0  0  0
 26 27  1  0  0  0  0
 27 28  2  0  0  0  0
 27 29  1  0  0  0  0
 28 31  1  0  0  0  0
 29 30  1  0  0  0  0
 30 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06997

> <DATABASE_NAME>
drugbank

> <SMILES>
FC1=CC=C(CC(=O)NC(=O)NC2=CC(F)=C(OC3=CC=NC4=C3C=CN4)C=C2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H16F2N4O3/c23-14-3-1-13(2-4-14)11-20(29)28-22(30)27-15-5-6-19(17(24)12-15)31-18-8-10-26-21-16(18)7-9-25-21/h1-10,12H,11H2,(H,25,26)(H2,27,28,29,30)

> <INCHI_KEY>
BMPOCDJEXAXXEZ-UHFFFAOYSA-N

> <FORMULA>
C22H16F2N4O3

> <MOLECULAR_WEIGHT>
422.3842

> <EXACT_MASS>
422.119046808

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0012648373238623998

> <JCHEM_AVERAGE_POLARIZABILITY>
39.89858945716316

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(3-fluoro-4-{1H-pyrrolo[2,3-b]pyridin-4-yloxy}phenyl)-3-[2-(4-fluorophenyl)acetyl]urea

> <ALOGPS_LOGP>
3.99

> <JCHEM_LOGP>
3.7346014516666663

> <ALOGPS_LOGS>
-5.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.119211535868782

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.31918078102278

> <JCHEM_PKA_STRONGEST_BASIC>
4.118790717429097

> <JCHEM_POLAR_SURFACE_AREA>
96.11000000000001

> <JCHEM_REFRACTIVITY>
109.4413

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06997

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-(4-fluorophenyl)-N-{[3-fluoro-4-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)phenyl]carbamoyl}acetamide

$$$$