JT6
  Mrv0541 02241213482D          

 21 22  0  0  0  0            999 V2000
   -3.1027   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -1.3028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6738   -0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448    1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593    0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2448   -0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1027   -0.4778    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4696    0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3883   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275    0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8986    0.7597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6130    1.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.1722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.3275   -0.0653    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7565    0.7597    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1841    1.1722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9593   -0.0653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8172   -1.7153    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5317   -2.1278    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4 19  1  0  0  0  0
  5 10  1  0  0  0  0
  6  5  2  0  0  0  0
  7  8  1  0  0  0  0
  8 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 18  1  0  0  0  0
 11  4  2  0  0  0  0
 12 14  1  0  0  0  0
 13 14  1  0  0  0  0
 15 12  1  0  0  0  0
 16 12  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  1  0  0  0  0
 19  7  2  0  0  0  0
 19  6  1  0  0  0  0
 20  1  1  0  0  0  0
 21 20  3  0  0  0  0
M  END
> <DATABASE_ID>
DB08030

> <DATABASE_NAME>
drugbank

> <SMILES>
ONC(=O)CCOC1=CC=C(C=C1)C1=CC=C(C=C1)C#N

> <INCHI_IDENTIFIER>
InChI=1S/C16H14N2O3/c17-11-12-1-3-13(4-2-12)14-5-7-15(8-6-14)21-10-9-16(19)18-20/h1-8,20H,9-10H2,(H,18,19)

> <INCHI_KEY>
XZWFHJUEAVOHHG-UHFFFAOYSA-N

> <FORMULA>
C16H14N2O3

> <MOLECULAR_WEIGHT>
282.294

> <EXACT_MASS>
282.100442324

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.012917558212245826

> <JCHEM_AVERAGE_POLARIZABILITY>
29.900746986309606

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({4'-cyano-[1,1'-biphenyl]-4-yl}oxy)-N-hydroxypropanamide

> <ALOGPS_LOGP>
2.20

> <JCHEM_LOGP>
2.223767804333333

> <ALOGPS_LOGS>
-4.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
17.227255036201452

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.883173001364238

> <JCHEM_PKA_STRONGEST_BASIC>
-4.84357350999725

> <JCHEM_POLAR_SURFACE_AREA>
82.35

> <JCHEM_REFRACTIVITY>
77.74980000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.20e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08030

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
3-[(4'-cyanobiphenyl-4-yl)oxy]-N-hydroxypropanamide

$$$$