Mrv1909 07262218282D          

 28 31  0  0  0  0            999 V2000
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   -1.8722   -0.9356    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722   -1.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578   -2.1732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -1.7607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433   -0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -2.0157    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8263   -1.3482    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3413   -0.6808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -1.3482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -0.6336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0639   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8889   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4433    1.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1578    1.9520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    1.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8722    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    1.9520    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014    1.5396    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868    2.7771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868   -0.5231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5868   -2.1732    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5963    0.1038    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6513   -2.7772    0.0000 Cl  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
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6  5  1  0  0  0  0
  6  9  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 13 10  2  0  0  0  0
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  1 16  1  0  0  0  0
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 20 22  1  0  0  0  0
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 22 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 26  2  0  0  0  0
  9 27  2  0  0  0  0
 14 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16869

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(C)C1=CC(=CC=C1)C1=C2C(NN(C2=O)C2=CC=CC=C2Cl)=CC(=O)N1C

> <INCHI_IDENTIFIER>
InChI=1S/C21H19ClN4O2/c1-24(2)14-8-6-7-13(11-14)20-19-16(12-18(27)25(20)3)23-26(21(19)28)17-10-5-4-9-15(17)22/h4-12,23H,1-3H3

> <INCHI_KEY>
RGYQPQARIQKJKH-UHFFFAOYSA-N

> <FORMULA>
C21H19ClN4O2

> <MOLECULAR_WEIGHT>
394.86

> <EXACT_MASS>
394.1196536

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9645088542488143

> <JCHEM_AVERAGE_POLARIZABILITY>
41.09177524787581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H,2H,3H,5H,6H-pyrazolo[4,3-c]pyridine-3,6-dione

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
2.066698006196168

> <ALOGPS_LOGS>
-3.95

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.56623694734431

> <JCHEM_PKA_STRONGEST_BASIC>
4.416195611214405

> <JCHEM_POLAR_SURFACE_AREA>
55.89

> <JCHEM_REFRACTIVITY>
122.79679999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
rosemary acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16869

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Setanaxib

> <SYNONYMS>
2-(2-chlorophenyl)-4-[3-(dimethylamino)phenyl]-5-methyl-1H-pyrazolo[4,3-C]pyridine-3,6(2H,5H)-dione; Setanaxib

$$$$