Mrv2104 06072104262D          

 20 22  0  0  0  0            999 V2000
    1.3069    3.3822    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214    3.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7359    3.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4503    3.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1648    3.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8793    3.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    3.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082    3.7947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0227    3.3822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0227    2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6358    2.0051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3002    1.2515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4797    1.3377    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3082    2.1447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5937    2.5572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0214    4.6197    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6888    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4339    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6089    5.8892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3540    5.1046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  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  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 10 14  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
  7 15  1  0  0  0  0
  2 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000845

> <DATABASE_NAME>
phytohub

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H17NO3/c18-16(17-9-3-4-10-17)6-2-1-5-13-7-8-14-15(11-13)20-12-19-14/h1-2,5-8,11H,3-4,9-10,12H2/b5-1+,6-2+

> <INCHI_KEY>
GQIJYUMTOUBHSH-IJIVKGSJSA-N

> <FORMULA>
C16H17NO3

> <MOLECULAR_WEIGHT>
271.316

> <EXACT_MASS>
271.120843411

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
5.82585547874355e-08

> <JCHEM_AVERAGE_POLARIZABILITY>
29.955589395117563

> <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-(pyrrolidin-1-yl)penta-2,4-dien-1-one

> <ALOGPS_LOGP>
3.01

> <JCHEM_LOGP>
2.332742385333334

> <ALOGPS_LOGS>
-2.80

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2346267384054847

> <JCHEM_POLAR_SURFACE_AREA>
38.77

> <JCHEM_REFRACTIVITY>
78.30199999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
piperyline

> <JCHEM_VEBER_RULE>
1

$$$$