42647297
  Mrv0541 02241214022D          

 33 37  0  0  0  0            999 V2000
    9.8717    0.7539    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.2823    3.5504    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -1.0753    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330    0.5747    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895   -2.3129    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -1.9003    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    0.5747    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571    0.4136    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7386   -0.2503    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0625   -1.1859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9040   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -1.9003    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -2.3129    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4765   -0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6185   -3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -1.0753    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -3.1379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3330   -3.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475   -0.6628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    0.1622    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2571   -0.9142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5134    1.1978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620    1.3997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7620   -3.5504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3207    1.3680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9624    1.8119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5770    2.1521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2187    2.5961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.0260    2.7662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 33  1  0  0  0  0
  3 13  2  0  0  0  0
  4 24  2  0  0  0  0
  5 10  1  0  0  0  0
  5 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 20  1  0  0  0  0
  7 17  1  0  0  0  0
  7 24  1  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  8 17  1  0  0  0  0
  8 26  1  0  0  0  0
  9 25  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  2  0  0  0  0
 18 20  1  0  0  0  0
 18 25  1  0  0  0  0
 19 22  2  0  0  0  0
 20 23  2  0  0  0  0
 21 22  1  0  0  0  0
 21 28  1  0  0  0  0
 23 24  1  0  0  0  0
 26 29  2  0  0  0  0
 26 30  1  0  0  0  0
 29 31  1  0  0  0  0
 30 32  2  0  0  0  0
 31 33  2  0  0  0  0
 32 33  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08349

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C2=C(C=NN2C2=C(F)C=C(F)C=C2)C(NC2=C(C)C=CC(=C2)C(=O)NC2CC2)=CC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H21F2N5O2/c1-13-3-4-14(23(33)28-16-6-7-16)9-19(13)29-20-11-22(32)30(2)24-17(20)12-27-31(24)21-8-5-15(25)10-18(21)26/h3-5,8-12,16,29H,6-7H2,1-2H3,(H,28,33)

> <INCHI_KEY>
WMEYCLAVMZKZCS-UHFFFAOYSA-N

> <FORMULA>
C24H21F2N5O2

> <MOLECULAR_WEIGHT>
449.4526

> <EXACT_MASS>
449.166331351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.0830965053184784e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
45.5257240573898

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-1H,6H,7H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide

> <ALOGPS_LOGP>
3.55

> <JCHEM_LOGP>
2.6557790826666667

> <ALOGPS_LOGS>
-4.54

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.298722518134584

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.37630167229619

> <JCHEM_PKA_STRONGEST_BASIC>
-0.7454523422393887

> <JCHEM_POLAR_SURFACE_AREA>
79.26

> <JCHEM_REFRACTIVITY>
122.55319999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.28e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08349

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-cyclopropyl-3-{[1-(2,4-difluorophenyl)-7-methyl-6-oxo-6,7-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl]amino}-4-methylbenzamide

$$$$