6417
  -OEChem-04262405582D

 17 16  0     0  0  0  0  0  0999 V2000
    4.5981   -0.3170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.5490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.3539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.8590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.0860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.2390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6417

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
78.6

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADgCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,2-dimethylpropanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2,2-dimethylpropanoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,2-dimethylpropanoic acid

> <PUBCHEM_IUPAC_NAME>
2,2-dimethylpropanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,2-dimethylpropanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,2-dimethylpropionic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10O2/c1-5(2,3)4(6)7/h1-3H3,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
IUGYQRQAERSCNH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.5

> <PUBCHEM_EXACT_MASS>
102.068079557

> <PUBCHEM_MOLECULAR_FORMULA>
C5H10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
102.13

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.068079557

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$