638024
  -OEChem-10051722493D

 40 42  0     0  0  0  0  0  0999 V2000
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    5.0081   -1.7499    0.9720 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5677   -0.5197   -0.3926 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5328   -0.0685    0.4623 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6537   -1.3815   -1.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6591    0.1264   -0.7829 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2256   -1.9195   -1.0286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8910    0.4831    0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4629   -1.5203    0.2345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4533    0.7817    0.6913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0980    0.1963    0.6671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0872    0.9709    0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4269   -0.6855    0.3544 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7074    0.8136   -0.2492 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3176    0.0169   -0.4248 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1039   -0.3094    0.4636 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2759    0.4870    0.2231 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3047    1.2568   -0.1658 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5999    1.5369   -1.0441 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9344    1.1344   -1.1375 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3643   -1.6391    0.4937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2290   -1.8799   -0.2293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1449   -1.6114   -1.9708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1987    0.6286   -1.6428 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6905    0.4882   -0.7086 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2398   -3.0108   -1.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7004   -1.5243   -1.9073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8694    1.5708    0.6068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3942    0.0675    1.3667 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9031   -2.0046    1.1142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4372   -1.8779    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9371   -0.8221    0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2523    1.9985   -0.0346 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4467   -0.8829    1.1061 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.6392    1.6850   -1.7501 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6248   -2.5607   -0.0393 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0326   -1.5302    1.3556 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2 13  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  1  0  0  0  0
  3 21  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
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  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
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  9 31  1  0  0  0  0
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 21 40  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12582

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
O=C(\C=C\C=C\C1=CC2=C(OCO2)C=C1)N1CCCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C17H19NO3/c19-17(18-10-4-1-5-11-18)7-3-2-6-14-8-9-15-16(12-14)21-13-20-15/h2-3,6-9,12H,1,4-5,10-11,13H2/b6-2+,7-3+

> <INCHI_KEY>
MXXWOMGUGJBKIW-YPCIICBESA-N

> <FORMULA>
C17H19NO3

> <MOLECULAR_WEIGHT>
285.3377

> <EXACT_MASS>
285.136493479

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
32.318273106862364

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2E,4E)-5-(2H-1,3-benzodioxol-5-yl)-1-(piperidin-1-yl)penta-2,4-dien-1-one

> <ALOGPS_LOGP>
3.38

> <JCHEM_LOGP>
2.777311050333333

> <ALOGPS_LOGS>
-3.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13200194795020026

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
82.90299999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.49e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
bioperine

> <JCHEM_VEBER_RULE>
1

$$$$