Mrv0541 02241212582D          

 24 26  0  0  0  0            999 V2000
    7.5638    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1336    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    2.8957    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    3.3082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    3.0533    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5649    3.7207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0800    4.3882    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2954    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4191    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3607    4.3322    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0019    4.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6938    4.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4802    3.6052    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6564    3.5620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5625    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9915    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7059    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4204    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1349    4.5457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8494    4.1332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4561    5.3637    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  6 10  1  0  0  0  0
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  3 11  1  0  0  0  0
  1 12  1  0  0  0  0
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  1 24  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026174

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(CCCCCC\C=C\C1=CC=C2OCOC2=C1)N1CCCC1

> <INCHI_IDENTIFIER>
InChI=1S/C20H27NO3/c22-20(21-13-7-8-14-21)10-6-4-2-1-3-5-9-17-11-12-18-19(15-17)24-16-23-18/h5,9,11-12,15H,1-4,6-8,10,13-14,16H2/b9-5+

> <INCHI_KEY>
VBHDFZGBKBFFDM-WEVVVXLNSA-N

> <FORMULA>
C20H27NO3

> <MOLECULAR_WEIGHT>
329.4333

> <EXACT_MASS>
329.199093735

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
39.09397604875514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)non-8-en-1-one

> <ALOGPS_LOGP>
4.71

> <JCHEM_LOGP>
4.113193555666667

> <ALOGPS_LOGS>
-4.52

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.12475066302839577

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
95.6127

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.00e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(8E)-9-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)non-8-en-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
8-trans-Piperamide-C-9-1

$$$$