Mrv2104 05252301492D
13 13 0 0 0 0 999 V2000
0.7145 2.0625 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 0.8250 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 1.2375 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -0.4125 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 2.4750 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.8579 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
2.1434 2.0625 0.0000 O 0 5 0 0 0 0 0 0 0 0 0 0
-0.7145 -0.4125 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.7145 -1.2375 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.8250 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1.4289 -0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
1 7 1 0 0 0 0
2 3 1 0 0 0 0
2 12 1 0 0 0 0
3 4 1 0 0 0 0
3 13 1 0 0 0 0
4 8 2 0 0 0 0
4 9 1 0 0 0 0
5 6 1 0 0 0 0
5 10 2 0 0 0 0
5 12 1 0 0 0 0
6 11 2 0 0 0 0
6 13 1 0 0 0 0
M CHG 1 9 -1
M END
> <DATABASE_ID>
NP0334350
> <DATABASE_NAME>
NP-MRD
> <SMILES>
OCC1OC(=O)C(=O)OC1C([O-])=O
> <INCHI_IDENTIFIER>
InChI=1/C6H6O7/c7-1-2-3(4(8)9)13-6(11)5(10)12-2/h2-3,7H,1H2,(H,8,9)/p-1
> <INCHI_KEY>
NKBSFRFTBUHMJF-UHFFFAOYNA-M
> <FORMULA>
C6H5O7
> <MOLECULAR_WEIGHT>
189.1
> <EXACT_MASS>
189.004076081
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
18
> <JCHEM_AVERAGE_POLARIZABILITY>
14.482431279463267
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
-1
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate
> <JCHEM_LOGP>
-0.6172170800000003
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
1
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
14.575447221228504
> <JCHEM_PKA_STRONGEST_ACIDIC>
2.9013796933929243
> <JCHEM_PKA_STRONGEST_BASIC>
-2.9977320062518444
> <JCHEM_POLAR_SURFACE_AREA>
112.96000000000001
> <JCHEM_REFRACTIVITY>
44.6373
> <JCHEM_ROTATABLE_BOND_COUNT>
2
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
3-(hydroxymethyl)-5,6-dioxo-1,4-dioxane-2-carboxylate
> <JCHEM_VEBER_RULE>
0
$$$$