Mrv1652309092222342D
9 8 0 0 0 0 999 V2000
0.5230 1.1270 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 0.7145 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.9520 0.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 1.4289 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 2.1434 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.6500 2.8579 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
0.8250 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1.2375 -0.7145 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
0.0000 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 2 1 0 0 0 0
2 3 1 0 0 0 0
2 4 1 0 0 0 0
4 5 1 0 0 0 0
5 6 2 0 0 0 0
2 7 1 0 0 0 0
7 8 1 0 0 0 0
7 9 2 0 0 0 0
M END
> <DATABASE_ID>
HMDB0341244
> <DATABASE_NAME>
hmdb
> <SMILES>
CC(C)(CC=C)C(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C7H12O2/c1-4-5-7(2,3)6(8)9/h4H,1,5H2,2-3H3,(H,8,9)
> <INCHI_KEY>
BGUAPYRHJPWVEM-UHFFFAOYSA-N
> <FORMULA>
C7H12O2
> <MOLECULAR_WEIGHT>
128.171
> <EXACT_MASS>
128.083729626
> <JCHEM_ACCEPTOR_COUNT>
2
> <JCHEM_ATOM_COUNT>
21
> <JCHEM_AVERAGE_POLARIZABILITY>
13.926774034293846
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
1
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
2,2-dimethylpent-4-enoic acid
> <JCHEM_LOGP>
2.161340056666667
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
0
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.963314677761297
> <JCHEM_POLAR_SURFACE_AREA>
37.3
> <JCHEM_REFRACTIVITY>
35.5922
> <JCHEM_ROTATABLE_BOND_COUNT>
3
> <JCHEM_RULE_OF_FIVE>
1
> <JCHEM_TRADITIONAL_IUPAC>
2,2-dimethylpent-4-enoic acid
> <JCHEM_VEBER_RULE>
1
$$$$