Mrv2304 09082318492D          

 25 28  0  0  0  0            999 V2000
    6.7245    4.0936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3889    3.3400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8014    2.6255    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2494    2.0124    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4957    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7812    1.1104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0668    2.3479    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    0.8085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8212    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4087    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5837    2.2374    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5819    3.1684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9688    3.7205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  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
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 15 16  1  0  0  0  0
 12 16  1  0  0  0  0
 16 17  2  0  0  0  0
  9 17  1  0  0  0  0
 14 18  1  0  0  0  0
 18 19  2  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 23  1  0  0  0  0
  5 24  1  0  0  0  0
  2 24  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB18041

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(C)C(=NN1)C(=O)NC1=CN=C2NC(=CC2=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H17N5O/c1-11-12(2)23-24-17(11)19(25)21-15-8-14-9-16(22-18(14)20-10-15)13-6-4-3-5-7-13/h3-10H,1-2H3,(H,20,22)(H,21,25)(H,23,24)

> <INCHI_KEY>
NVSHVYGIYPBTEZ-UHFFFAOYSA-N

> <FORMULA>
C19H17N5O

> <MOLECULAR_WEIGHT>
331.379

> <EXACT_MASS>
331.143310187

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8428136253533214

> <JCHEM_AVERAGE_POLARIZABILITY>
37.356885661093145

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dimethyl-N-{2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl}-1H-pyrazole-3-carboxamide

> <JCHEM_LOGP>
3.283925758333334

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.238031107796287

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.84712752037263

> <JCHEM_PKA_STRONGEST_BASIC>
2.5500755811279237

> <JCHEM_POLAR_SURFACE_AREA>
86.46000000000001

> <JCHEM_REFRACTIVITY>
98.9937

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dimethyl-N-{2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl}-1H-pyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB18041

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Bezuclastinib

> <SYNONYMS>
3,4-dimethyl-n-(2-phenyl-1h-pyrrolo(2,3-b)pyridin-5-yl)-1h-pyrazole-5-carboxamide; 3,4-dimethyl-N-(2-phenyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1H-pyrazole-5- carboxamide

$$$$