Mrv0541 02241208532D          

 21 22  0  0  0  0            999 V2000
   -1.7820   -0.0969    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7820   -0.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980   -1.1767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5151   -0.5096    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9980    0.1548    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491    0.3901    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4491   -1.4078    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2030   -1.0722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7422   -1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3101   -0.5082    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3225    0.5426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0819   -0.2467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7573   -0.7186    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.4135   -0.2220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1465    0.5551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8260    1.2017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1479    1.9609    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211    1.2304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9649   -1.0639    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1987   -1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2030   -0.4627    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  2  3  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  2  0  0  0  0
  7  8  1  0  0  0  0
 10 12  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  2  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 21  2  0  0  0  0
 15 18  1  0  0  0  0
 16 17  2  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB016636

> <DATABASE_NAME>
foodb

> <SMILES>
CCC1=C(C)\C(NC1=O)=C\C1(NC(=O)C(C)=C1C=C)OC

> <INCHI_IDENTIFIER>
InChI=1S/C16H20N2O3/c1-6-11-9(3)13(17-15(11)20)8-16(21-5)12(7-2)10(4)14(19)18-16/h7-8H,2,6H2,1,3-5H3,(H,17,20)(H,18,19)/b13-8-

> <INCHI_KEY>
RDWKBPHIFOCLKH-JYRVWZFOSA-N

> <FORMULA>
C16H20N2O3

> <MOLECULAR_WEIGHT>
288.3416

> <EXACT_MASS>
288.147392516

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
31.47194258949761

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-ethenyl-5-{[(2Z)-4-ethyl-3-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]methyl}-5-methoxy-3-methyl-2,5-dihydro-1H-pyrrol-2-one

> <ALOGPS_LOGP>
1.63

> <JCHEM_LOGP>
1.3690724290000003

> <ALOGPS_LOGS>
-3.03

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.514716156243063

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.648328681402516

> <JCHEM_PKA_STRONGEST_BASIC>
1.0478581231670316

> <JCHEM_POLAR_SURFACE_AREA>
67.43

> <JCHEM_REFRACTIVITY>
82.75699999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.71e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-ethenyl-5-{[(2Z)-4-ethyl-3-methyl-5-oxo-1H-pyrrol-2-ylidene]methyl}-5-methoxy-3-methyl-1H-pyrrol-2-one

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB016636

> <GENERIC_NAME>
(±)-Rollipyrrole

$$$$