YSH
  Mrv0541 02231217132D          

 22 23  0  0  0  0            999 V2000
   -2.4891   -0.0025    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8217   -0.4874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0766   -1.2721    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9016   -1.2721    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1565   -0.4874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0370   -0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8655    0.5745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0809    0.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5322    0.2774    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3607   -0.5296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4239   -0.7845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0906    1.6364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2622    2.4434    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3168    0.5323    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9299   -0.0197    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7145    0.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4992    0.4902    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4596    1.0199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9695   -0.5494    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9412   -0.2325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5543   -0.7845    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1127    0.5745    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5 20  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  2  0  0  0  0
 12 13  3  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  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>
InChIKey=AETHRPHBGJAIBT-UHFFFAOYSA-N

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.881934969836426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
299.126991425

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H17N3O3

> <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_MASS>
299.3245

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.415886029363663

> <JCHEM_PKA_STRONGEST_BASIC>
0.402449494431053

> <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>
niraxostat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB03841

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Y-700

$$$$