57540772
  -OEChem-09301914063D

 35 35  0     0  0  0  0  0  0999 V2000
    1.4216    3.8085   -0.1726 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8070    4.1141    0.1542 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1138   -2.3365   -1.7454 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8416   -2.6370    1.7407 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5297   -0.8158    0.3611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4109   -1.0590   -0.3606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2165   -0.1337    0.1759 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1712   -0.2513   -0.1729 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0571   -0.8890    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1476    1.2594    0.1782 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2401    1.1418   -0.1705 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0807    1.8971    0.0052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7603    0.1302    0.5551 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5076   -1.7371    1.6196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2982   -1.9693   -1.6222 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7288   -0.2383   -0.5516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8737   -1.6786   -0.8198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6677   -1.9555    0.8174 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526    3.3498    0.0077 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1108   -1.9746   -0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0299    1.8758    0.3123 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1893    1.6463   -0.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7683   -2.5417    1.5310 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9120    0.7813   -0.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6866   -0.4457    0.6788 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6497    0.7579    1.4472 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4796   -2.2198    1.7799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2648   -1.1614    2.5207 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -2.6972   -1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2178   -2.5451   -1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1135   -1.3693   -2.5213 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9451    0.3910    0.3207 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5934   -0.9030   -0.6774 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6818    0.3997   -1.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4593    4.7887   -0.1691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 35  1  0  0  0  0
  2 19  2  0  0  0  0
  3 17  3  0  0  0  0
  4 18  3  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 17  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 19  1  0  0  0  0
 13 24  1  0  0  0  0
 13 25  1  0  0  0  0
 13 26  1  0  0  0  0
 14 23  1  0  0  0  0
 14 27  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 16 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET02829

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/VUATUXZRGNXRDW-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$