10039403
  -OEChem-10051721133D

 35 36  0     0  0  0  0  0  0999 V2000
    3.1009    1.3321   -0.2320 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3693   -0.5723   -1.3795 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6394   -2.8492    0.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5192   -1.6027    0.6824 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6346   -0.9328    0.1396 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9581    0.4757   -0.0921 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3725    0.1770   -0.0432 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608    1.0493   -0.1859 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3006    0.9260    1.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2517    0.3131   -1.2839 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8373    1.1437    0.9694 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0635    1.2140    1.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1124    0.6010   -1.3310 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2741    0.7789    0.6293 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9501   -0.2725    1.1444 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1598    0.3388   -1.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3141   -0.5605    1.1918 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5238    0.0510   -1.1362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1010   -0.3986    0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3876   -0.5189   -0.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4982   -0.6932    0.1000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8169    1.1026    1.9922 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -0.0641   -2.1919 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8241    2.0747    1.5473 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4218    0.3303    1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5302    1.5963    1.9081 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6613    0.4664   -2.2588 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8716    0.7115    1.5457 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7221    1.5634    0.0072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3720   -0.4426    2.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7609    0.7152   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7488   -0.9164    2.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1259    0.1882   -2.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4092   -1.6035    1.6900 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6070   -2.9433    0.0423 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 20  2  0  0  0  0
  3  4  1  0  0  0  0
  3 35  1  0  0  0  0
  4 20  1  0  0  0  0
  4 34  1  0  0  0  0
  5 21  3  0  0  0  0
  6  7  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 15  2  0  0  0  0
  7 16  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 11 14  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 12 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 20  1  0  0  0  0
 14 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 17  1  0  0  0  0
 15 30  1  0  0  0  0
 16 18  2  0  0  0  0
 16 31  1  0  0  0  0
 17 19  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 19 21  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08030

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$