Mrv1652310211600302D          

 25 27  0  0  0  0            999 V2000
    1.4289   -4.1250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -4.9500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -5.4349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -6.2195    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -5.4349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8810   -5.1800    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -5.7320    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0525   -4.3730    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -4.1181    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0087   -3.3111    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7933   -3.0562    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4064   -3.6082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -4.4152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4502   -4.6701    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8480   -4.9672    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.1910   -3.3533    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3625   -2.5463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1472   -2.2913    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7603   -2.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5887   -3.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8041   -3.9053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6326   -4.7123    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    7.3187   -1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7056   -0.9323    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  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
 14 16  1  0  0  0  0
 13 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 17 22  1  0  0  0  0
 22 23  1  0  0  0  0
 19 24  1  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12468

> <DATABASE_NAME>
drugbank

> <SMILES>
COC1=CC=C(Cl)C(=C1)C1=CC=C(NC(=O)C2=CC=NN2C)N=C1N

> <INCHI_IDENTIFIER>
InChI=1S/C17H16ClN5O2/c1-23-14(7-8-20-23)17(24)22-15-6-4-11(16(19)21-15)12-9-10(25-2)3-5-13(12)18/h3-9H,1-2H3,(H3,19,21,22,24)

> <INCHI_KEY>
ZRJGMDIPCQOGNI-UHFFFAOYSA-N

> <FORMULA>
C17H16ClN5O2

> <MOLECULAR_WEIGHT>
357.8

> <EXACT_MASS>
357.0992525

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_POLARIZABILITY>
36.423118973467446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[6-amino-5-(2-chloro-5-methoxyphenyl)pyridin-2-yl]-1-methyl-1H-pyrazole-5-carboxamide

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
2.6489072546666668

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.996783247866137

> <JCHEM_PKA_STRONGEST_BASIC>
3.98943552495371

> <JCHEM_POLAR_SURFACE_AREA>
95.06

> <JCHEM_REFRACTIVITY>
109.94709999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.01e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
N-[6-amino-5-(2-chloro-5-methoxyphenyl)pyridin-2-yl]-2-methylpyrazole-3-carboxamide

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12468

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Pf-04531083

$$$$