5328771
  -OEChem-03162223593D

 33 34  0     0  0  0  0  0  0999 V2000
    5.2095    0.1961   -2.0856 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4927    0.3174    0.3770 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5868   -1.7882   -0.0149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3865    0.4046    0.0480 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4555    2.5252    0.2571 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4469   -0.5930    0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1622   -0.3478   -0.9976 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0296   -0.9127    0.1088 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0912   -0.5325    1.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7904    0.2155   -0.0175 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5217   -0.0421   -0.9341 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0061   -0.0209    0.1267 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1658    0.0185    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4506   -0.2269    1.4740 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4000   -0.5755    0.0448 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6213    1.3218   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2953   -1.0703   -0.0958 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0023    1.1362   -0.0672 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6762   -1.2559   -0.1608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5297   -0.1525   -0.1466 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2567    1.3832    0.1992 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6683   -0.3934   -1.9659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8334   -1.9810    0.0466 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5475   -0.7217    2.3329 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9400   -0.1829    2.4433 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1051    1.3799    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2208    2.3297    0.0590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7083   -1.9757   -0.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6669    1.9951   -0.0562 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0888   -2.2589   -0.2226 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6049   -0.2972   -0.1972 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1344    0.3912   -1.8545 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7656    0.3146    1.3105 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 32  1  0  0  0  0
  2 13  1  0  0  0  0
  2 33  1  0  0  0  0
  3 15  2  0  0  0  0
  4 10  1  0  0  0  0
  4 15  1  0  0  0  0
  4 26  1  0  0  0  0
  5 21  3  0  0  0  0
  6  7  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 22  1  0  0  0  0
  8 12  2  0  0  0  0
  8 23  1  0  0  0  0
  9 14  2  0  0  0  0
  9 24  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 13  2  0  0  0  0
 12 15  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 14 25  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16774

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(\C=C(/C#N)C(=O)NC2=CC=CC=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C16H12N2O3/c17-10-12(8-11-6-7-14(19)15(20)9-11)16(21)18-13-4-2-1-3-5-13/h1-9,19-20H,(H,18,21)/b12-8+

> <INCHI_KEY>
HKHOVJYOELRGMV-XYOKQWHBSA-N

> <FORMULA>
C16H12N2O3

> <MOLECULAR_WEIGHT>
280.283

> <EXACT_MASS>
280.084792254

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03591356307060645

> <JCHEM_AVERAGE_POLARIZABILITY>
28.786352773325426

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E)-2-cyano-3-(3,4-dihydroxyphenyl)-N-phenylprop-2-enamide

> <ALOGPS_LOGP>
2.76

> <JCHEM_LOGP>
2.7751161359999994

> <ALOGPS_LOGS>
-3.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.962160621910796

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.429044218131784

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9928137762411393

> <JCHEM_POLAR_SURFACE_AREA>
93.35

> <JCHEM_REFRACTIVITY>
80.35260000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bois d,arc

> <JCHEM_VEBER_RULE>
0

$$$$