Mrv1909 09301918062D          

 19 19  0  0  0  0            999 V2000
   -0.7145   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.3845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0277    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -1.6221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -0.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8412   -2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0165   -2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -1.6055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -1.2096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578   -0.7972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8412   -2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0165   -2.3367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5804    1.3951    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9598    1.4844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3 12  2  0  0  0  0
 12  4  1  0  0  0  0
  4  5  2  0  0  0  0
  1  5  1  0  0  0  0
  2  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  3  0  0  0  0
  7 10  1  0  0  0  0
 11  7  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  3  0  0  0  0
 13 16  1  0  0  0  0
 17 13  1  0  0  0  0
  5  6  1  0  0  0  0
 18  6  2  0  0  0  0
 19  6  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02829

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16N2O2/c1-14(2,8-16)11-5-10(13(18)19)6-12(7-11)15(3,4)9-17/h5-7H,1-4H3,(H,18,19)

> <INCHI_KEY>
VUATUXZRGNXRDW-UHFFFAOYSA-N

> <FORMULA>
C15H16N2O2

> <MOLECULAR_WEIGHT>
256.305

> <EXACT_MASS>
256.121177763

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
27.510863104553668

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3,5-bis(1-cyano-1-methylethyl)benzoic acid

> <ALOGPS_LOGP>
2.98

> <JCHEM_LOGP>
3.220224196666667

> <ALOGPS_LOGS>
-4.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9774411479672227

> <JCHEM_POLAR_SURFACE_AREA>
84.88000000000001

> <JCHEM_REFRACTIVITY>
72.039

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.15e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-methyl-[1,2,4]triazino[3,4-a]phthalazin-4-one

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02829

> <NAME>
3,5-Bis-(2-methylpropiononitrile)-benzoic acid

$$$$