Mrv1909 02102020312D          

 22 23  0  0  0  0            999 V2000
   -0.9254    0.6544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2108    1.0667    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009    0.6548    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5009   -0.1702    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -0.5820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9254   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    1.0673    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -1.4065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6429   -0.5881    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3604   -0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0779   -0.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4639    0.0332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6843   -1.2923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7954   -1.0024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2156    1.9125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0392    2.1687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0174    0.8156    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3707    1.4993    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954    2.2349    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7954    0.7638    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2090   -2.2349    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  1  6  1  0  0  0  0
  6  5  2  0  0  0  0
  5  4  1  0  0  0  0
  4  3  2  0  0  0  0
  3  2  1  0  0  0  0
 15  7  1  0  0  0  0
  7 18  1  0  0  0  0
 18 17  2  0  0  0  0
 16 17  1  0  0  0  0
 15 16  2  0  0  0  0
  3  7  1  0  0  0  0
  5  8  1  0  0  0  0
 10  9  1  0  0  0  0
  6  9  1  0  0  0  0
 12 11  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
  8 22  3  0  0  0  0
M  END
> <DATABASE_ID>
DB03841

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)(C)COC1=C(C=C(C=C1)N1C=C(C=N1)C(O)=O)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H17N3O3/c1-16(2,3)10-22-14-5-4-13(6-11(14)7-17)19-9-12(8-18-19)15(20)21/h4-6,8-9H,10H2,1-3H3,(H,20,21)

> <INCHI_KEY>
AETHRPHBGJAIBT-UHFFFAOYSA-N

> <FORMULA>
C16H17N3O3

> <MOLECULAR_WEIGHT>
299.3245

> <EXACT_MASS>
299.126991425

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9997412731639276

> <JCHEM_AVERAGE_POLARIZABILITY>
31.881934969835797

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-cyano-4-(2,2-dimethylpropoxy)phenyl]-1H-pyrazole-4-carboxylic acid

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.037376179

> <ALOGPS_LOGS>
-3.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4151796516417403

> <JCHEM_PKA_STRONGEST_BASIC>
0.4087277897151883

> <JCHEM_POLAR_SURFACE_AREA>
88.14000000000001

> <JCHEM_REFRACTIVITY>
82.003

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
nadph

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03841

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03278

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Niraxostat

> <SYNONYMS>
Niraxostat; Piraxostat

$$$$