Mrv1652306172221512D
11 10 0 0 0 0 999 V2000
3.1895 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.4750 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.6184 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 1.8414 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.9039 0.6039 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.0461 1.4289 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.7605 2.6664 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
6.0474 1.8414 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
5.3329 0.6039 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
2 1 1 0 0 0 0
4 1 1 0 0 0 0
4 3 1 0 0 0 0
5 2 1 0 0 0 0
6 3 1 0 0 0 0
7 4 2 0 0 0 0
8 5 2 0 0 0 0
9 5 1 0 0 0 0
10 6 2 0 0 0 0
11 6 1 0 0 0 0
M CHG 2 9 -1 11 -1
M END
> <DATABASE_ID>
MMDBc0055404
> <DATABASE_NAME>
MIME
> <SMILES>
[O-]C(=O)CCC(=O)CC([O-])=O
> <INCHI_IDENTIFIER>
InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11)/p-2
> <INCHI_KEY>
RTGHRDFWYQHVFW-UHFFFAOYSA-L
> <FORMULA>
C6H6O5
> <MOLECULAR_WEIGHT>
158.11
> <EXACT_MASS>
158.022620453
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
17
> <JCHEM_AVERAGE_POLARIZABILITY>
13.2508358903325
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
0
> <JCHEM_FORMAL_CHARGE>
-2
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-oxohexanedioate
> <JCHEM_LOGP>
-0.1766289986666666
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2
> <JCHEM_PKA>
4.235829200342627
> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4748505038613806
> <JCHEM_PKA_STRONGEST_BASIC>
-7.5471659957939785
> <JCHEM_POLAR_SURFACE_AREA>
97.33
> <JCHEM_REFRACTIVITY>
55.1064
> <JCHEM_ROTATABLE_BOND_COUNT>
5
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
β-ketoadipate
> <JCHEM_VEBER_RULE>
0
$$$$