Mrv0541 02241212572D          

 22 24  0  0  0  0            999 V2000
   -4.7437    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4582   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7437   -1.2964    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293   -0.8839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0293   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428    0.1960    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7277   -0.4715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2428   -1.1389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3148    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6003   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8859    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   -0.4569    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2575   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    0.3536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6865   -0.0589    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3539    0.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9414   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7664   -0.8435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0213   -0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9720    1.1786    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  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
  9  3  1  0  0  0  0
  2  3  1  0  0  0  0
  7  2  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  6 10  1  0  0  0  0
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 15 16  1  0  0  0  0
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 18 17  1  0  0  0  0
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 18 21  1  0  0  0  0
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 20 21  1  0  0  0  0
 16 22  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026173

> <DATABASE_NAME>
chemdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H23NO3/c20-18(19-11-5-6-12-19)8-4-2-1-3-7-15-9-10-16-17(13-15)22-14-21-16/h3,7,9-10,13H,1-2,4-6,8,11-12,14H2/b7-3+

> <INCHI_KEY>
UUHCCOYKUNWUQJ-XVNBXDOJSA-N

> <FORMULA>
C18H23NO3

> <MOLECULAR_WEIGHT>
301.3801

> <EXACT_MASS>
301.167793607

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
34.89406853712768

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hept-6-en-1-one

> <ALOGPS_LOGP>
3.77

> <JCHEM_LOGP>
3.2240562256666676

> <ALOGPS_LOGS>
-3.60

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
0.12429010231280802

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
86.41069999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(6E)-7-(2H-1,3-benzodioxol-5-yl)-1-(pyrrolidin-1-yl)hept-6-en-1-one

> <JCHEM_VEBER_RULE>
1

> <NAME>
6-trans-Piperamide-C-7-1

$$$$