Untitled Document-3
  Mrv0541 02231219532D          

 13 13  0  0  0  0            999 V2000
   -0.4636    1.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198    0.7619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2501    2.1422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2605    1.1318    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -0.2776    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -0.0227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3497   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1352   -1.3576    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9198   -1.1026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1747   -0.6901    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5872    0.0243    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5872   -1.5875    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1198   -2.1422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  5  6  1  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
  5  9  1  0  0  0  0
  2  6  2  0  0  0  0
 10 11  2  0  0  0  0
  7 10  1  0  0  0  0
  9 12  2  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004146

> <DATABASE_NAME>
bmdb

> <SMILES>
CC1=C(C=C)\C(NC1=O)=C\C(N)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H10N2O2/c1-3-6-5(2)9(13)11-7(6)4-8(10)12/h3-4H,1H2,2H3,(H2,10,12)(H,11,13)/b7-4-

> <INCHI_KEY>
OUFUEOCARHOWCD-DAXSKMNVSA-N

> <FORMULA>
C9H10N2O2

> <MOLECULAR_WEIGHT>
178.1879

> <EXACT_MASS>
178.074227574

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
18.164129500102295

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(2Z)-3-ethenyl-4-methyl-5-oxo-2,5-dihydro-1H-pyrrol-2-ylidene]acetamide

> <ALOGPS_LOGP>
0.08

> <JCHEM_LOGP>
-0.8069843246666666

> <ALOGPS_LOGS>
-1.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
16.46872962163772

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.937220951761192

> <JCHEM_PKA_STRONGEST_BASIC>
1.1367767608116792

> <JCHEM_POLAR_SURFACE_AREA>
72.19

> <JCHEM_REFRACTIVITY>
50.38190000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.50e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(2Z)-3-ethenyl-4-methyl-5-oxo-1H-pyrrol-2-ylidene]acetamide

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004146

> <GENERIC_NAME>
BOX A

> <SYNONYMS>
2-(3-ethenyl-1,5-dihydro-4-methyl-5-oxo-2H-pyrrol-2-ylidene)-Acetamide; 4-methyl-5-oxo-3-vinyl-(1,5-dihydropyrrol-2-ylidene)acetamide

$$$$