Mrv1652306172221462D
10 10 0 0 0 0 999 V2000
0.9803 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2352 0.6294 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.3297 -0.8227 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.1553 -0.1553 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0059 -1.5764 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.5678 1.1143 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
-0.4790 -2.2438 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.8264 -1.6626 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
0.5678 1.9393 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
-0.0997 0.6294 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2 1 2 0 0 0 0
4 1 1 0 0 0 0
4 3 2 0 0 0 0
3 5 1 4 0 0 0
6 2 1 0 0 0 0
7 5 2 0 0 0 0
8 5 1 0 0 0 0
9 6 2 0 0 0 0
10 4 1 0 0 0 0
10 6 1 0 0 0 0
M CHG 1 8 -1
M END
> <DATABASE_ID>
MMDBc0055198
> <DATABASE_NAME>
MIME
> <SMILES>
[O-]C(=O)C=C1OC(=O)C=C1
> <INCHI_IDENTIFIER>
InChI=1S/C6H4O4/c7-5(8)3-4-1-2-6(9)10-4/h1-3H,(H,7,8)/p-1
> <INCHI_KEY>
AYFXPGXAZMFWNH-UHFFFAOYSA-M
> <FORMULA>
C6H3O4
> <MOLECULAR_WEIGHT>
139.087
> <EXACT_MASS>
139.003682157
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_ATOM_COUNT>
13
> <JCHEM_AVERAGE_POLARIZABILITY>
11.46774030182344
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2-(5-oxo-2,5-dihydrofuran-2-ylidene)acetate
> <JCHEM_LOGP>
0.18295978666666662
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.064643499581077
> <JCHEM_PKA_STRONGEST_BASIC>
-6.947904211705147
> <JCHEM_POLAR_SURFACE_AREA>
66.42999999999999
> <JCHEM_REFRACTIVITY>
44.162800000000004
> <JCHEM_ROTATABLE_BOND_COUNT>
1
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
(5-oxofuran-2-ylidene)acetate
> <JCHEM_VEBER_RULE>
0
$$$$