34313
  -OEChem-12152013163D

 32 33  0     0  0  0  0  0  0999 V2000
    3.7475    0.4835   -0.2729 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352    1.8221    0.5907 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7723   -0.2969   -0.1635 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5689    0.3043    0.0619 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1057   -0.9696    0.2209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5717    1.1638   -0.2348 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4553   -0.8139    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1559    0.7018    0.1820 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4036   -2.2255    0.5476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6535    2.6058   -0.5129 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5943   -1.7440    0.0169 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1654   -0.2344   -0.1189 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7976    0.9320    0.3119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9259   -1.3383   -0.5042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1903    0.9944    0.3572 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3187   -1.2758   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9509   -0.1095   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9902   -2.6916   -0.3523 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0935   -2.9501    0.9953 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6049   -2.0703    1.2793 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6314    2.8794   -0.9217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8930    2.9047   -1.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4977    3.1817    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8474   -2.0238    1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3555   -2.6562   -0.5387 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4817   -1.2962   -0.4415 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4132   -1.1625   -0.5509 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2845    1.8290    0.6268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4468   -2.2540   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6841    1.9020    0.6924 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9111   -2.1354   -0.7588 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0353   -0.0608    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  2  8  2  0  0  0  0
  3  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 27  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 11 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 17  2  0  0  0  0
 15 30  1  0  0  0  0
 16 17  1  0  0  0  0
 16 31  1  0  0  0  0
 17 32  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16231

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=C(C)C(C(=O)NC2=CC=CC=C2)=C(C)O1

> <INCHI_IDENTIFIER>
InChI=1S/C14H15NO2/c1-9-10(2)17-11(3)13(9)14(16)15-12-7-5-4-6-8-12/h4-8H,1-3H3,(H,15,16)

> <INCHI_KEY>
ZWJNEYVWPYIKMB-UHFFFAOYSA-N

> <FORMULA>
C14H15NO2

> <MOLECULAR_WEIGHT>
229.279

> <EXACT_MASS>
229.110278727

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.2111353415939218e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
25.71987953675229

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2,4,5-trimethyl-N-phenylfuran-3-carboxamide

> <ALOGPS_LOGP>
2.83

> <JCHEM_LOGP>
3.1179201773333336

> <ALOGPS_LOGS>
-3.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.910638480465511

> <JCHEM_PKA_STRONGEST_BASIC>
-2.7396102397231434

> <JCHEM_POLAR_SURFACE_AREA>
42.24

> <JCHEM_REFRACTIVITY>
69.44550000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

$$$$