Mrv1652305271900082D          

  6  5  0  0  0  0            999 V2000
   23.3022  -10.1141    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   24.0166   -8.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.5877   -8.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.7308   -9.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.3022   -9.2893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.0166   -8.8767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  6  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  6  1  0  0  0  0
M  END
> <DATABASE_ID>
YMDB00367

> <DATABASE_NAME>
YMDB

> <SMILES>
CC(=O)C(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3

> <INCHI_KEY>
QSJXEFYPDANLFS-UHFFFAOYSA-N

> <FORMULA>
C4H6O2

> <MOLECULAR_WEIGHT>
86.0892

> <EXACT_MASS>
86.036779436

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
8.405861009274131

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
butane-2,3-dione

> <ALOGPS_LOGP>
0.07

> <JCHEM_LOGP>
0.395499476

> <ALOGPS_LOGS>
0.18

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.977073020291165

> <JCHEM_PKA_STRONGEST_BASIC>
-8.291888420513711

> <JCHEM_POLAR_SURFACE_AREA>
34.14

> <JCHEM_REFRACTIVITY>
21.540799999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.29e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diacetyl

> <JCHEM_VEBER_RULE>
1

> <YMDB_ID>
YMDB00367

> <GENERIC_NAME>
Diacetyl

> <SYNONYMS>
2,3-Butadione; 2,3-Butandione; 2,3-Butanedione; 2,3-Diketobutane; 2,3-Dioxobutane; Acetoacetaldehyde; Biacetyl; Butadione; Butan-2,3-dione; Butane-2,3-dione; Butanedione; Butanedione [UN2346]; Diacetyl; Dimethyl diketone; Dimethyl glyoxal; Dimethylglyoxal

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