5328770
  -OEChem-03162223503D

 42 43  0     0  0  0  0  0  0999 V2000
    0.1887   -1.9810    1.8453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9637    3.0429    0.2789 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0798    1.4194   -0.5011 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0930   -2.0292   -0.2798 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3287   -0.6421   -2.4880 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4139   -1.5794    0.4526 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7713   -0.6215   -0.6917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566   -2.6230    0.0971 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8424    0.3794   -0.3378 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4788    1.6034    0.2031 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1735    0.0596   -0.5594 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0944   -1.7516    0.6404 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4695    2.5293    0.5302 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1642    0.9853   -0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8123    2.2202    0.3127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1439   -1.1284    0.0474 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4445   -0.2584    0.5330 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1526   -0.8594    0.8992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5918    1.1195    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4925   -1.0801    0.1470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8166    1.6896    0.2321 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7172   -0.5101   -0.2004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8793    0.8747   -0.1580 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2479   -0.8592   -1.3508 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0678   -0.9943    1.3147 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3205   -2.1040    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0950   -1.2017   -1.5659 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8752   -0.0795   -1.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1979   -3.2924    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6937   -3.2308   -0.7493 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9661   -1.8137   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4360    1.8525    0.3784 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4577   -0.9002   -0.9812 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1956    3.4907    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2098    0.7445   -0.4008 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5836    2.9409    0.5678 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0679   -1.0745    1.9621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    1.7600    0.8839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3791   -2.1604    0.1101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5368   -1.1566   -0.5028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8722    3.2615    0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6940    0.7052   -0.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2 21  1  0  0  0  0
  2 41  1  0  0  0  0
  3 23  1  0  0  0  0
  3 42  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  4 31  1  0  0  0  0
  5 24  3  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  2  0  0  0  0
 11 33  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 18  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 37  1  0  0  0  0
 19 21  1  0  0  0  0
 19 38  1  0  0  0  0
 20 22  2  0  0  0  0
 20 39  1  0  0  0  0
 21 23  2  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16773

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(\C=C(/C#N)C(=O)NCCCC2=CC=CC=C2)C=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C19H18N2O3/c20-13-16(11-15-8-9-17(22)18(23)12-15)19(24)21-10-4-7-14-5-2-1-3-6-14/h1-3,5-6,8-9,11-12,22-23H,4,7,10H2,(H,21,24)/b16-11+

> <INCHI_KEY>
GSQOBTOAOGXIFL-LFIBNONCSA-N

> <FORMULA>
C19H18N2O3

> <MOLECULAR_WEIGHT>
322.364

> <EXACT_MASS>
322.131742448

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0553529303910867

> <JCHEM_AVERAGE_POLARIZABILITY>
35.06160167958072

> <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-(3-phenylpropyl)prop-2-enamide

> <ALOGPS_LOGP>
2.95

> <JCHEM_LOGP>
3.215250677666666

> <ALOGPS_LOGS>
-4.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.996558608029966

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.430370984419246

> <JCHEM_PKA_STRONGEST_BASIC>
-1.232128933752028

> <JCHEM_POLAR_SURFACE_AREA>
93.35

> <JCHEM_REFRACTIVITY>
92.76280000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.21e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bois d,arc

> <JCHEM_VEBER_RULE>
0

$$$$