Mrv0541 05061310342D          

 22 24  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0366   -1.4045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4491   -0.6900    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2296   -1.2330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8971   -0.0769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8499    3.3682    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.8250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0294    3.2820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1854    2.6145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  6  5  1  0  0  0  0
  7  3  2  0  0  0  0
  8  4  1  0  0  0  0
 10  9  2  0  0  0  0
 11  5  1  0  0  0  0
 12  6  1  0  0  0  0
 15  7  1  0  0  0  0
 15  9  1  0  0  0  0
 15 13  2  0  0  0  0
 16 10  1  0  0  0  0
 17 13  1  0  0  0  0
 17 16  2  0  0  0  0
 18  8  1  0  0  0  0
 19 11  1  0  0  0  0
 19 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 14  1  0  0  0  0
 21 16  1  0  0  0  0
 22 14  1  0  0  0  0
 22 17  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031996

> <DATABASE_NAME>
chemdb

> <SMILES>
O=C(CCCC\C=C/C1=CC2=C(OCO2)C=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-CLTKARDFSA-N

> <FORMULA>
C18H23NO3

> <MOLECULAR_WEIGHT>
301.3801

> <EXACT_MASS>
301.167793607

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
33.90874578641661

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(6Z)-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>
0.12429010231280935

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
86.41069999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.64e-02 g/l

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

> <JCHEM_VEBER_RULE>
1

> <NAME>
(6E)-Piperamide-C7:1

> <CAS>
117137-66-3

$$$$