10430
  DSViewer          3D                             0

 17 16  0  0  0  0  0  0  0  0999 V2000
    6.8189    0.8020    0.4429 O   0  0  0  0  0  0  0  0  0  1
    5.5132   -0.5426   -0.8377 O   0  0  0  0  0  0  0  0  0  2
    3.0296    0.3455    0.0053 C   0  0  0  0  0  0  0  0  0  3
    4.3209    1.0188    0.5390 C   0  0  0  0  0  0  0  0  0  4
    1.8096    1.1128    0.5458 C   0  0  0  0  0  0  0  0  0  5
    2.9366   -1.1237    0.4809 C   0  0  0  0  0  0  0  0  0  6
    5.5758    0.3611    0.0038 C   0  0  0  0  0  0  0  0  0  7
    3.0244    0.3830   -1.0938 H   0  0  0  0  0  0  0  0  0  8
    4.3193    2.0667    0.2391 H   0  0  0  0  0  0  0  0  0  9
    4.3270    0.9517    1.6270 H   0  0  0  0  0  0  0  0  0 10
    0.8950    0.6484    0.1771 H   0  0  0  0  0  0  0  0  0 11
    1.8522    2.1484    0.2082 H   0  0  0  0  0  0  0  0  0 12
    1.8163    1.0858    1.6355 H   0  0  0  0  0  0  0  0  0 13
    2.0227   -1.5743    0.0938 H   0  0  0  0  0  0  0  0  0 14
    2.9224   -1.1532    1.5704 H   0  0  0  0  0  0  0  0  0 15
    3.7991   -1.6802    0.1140 H   0  0  0  0  0  0  0  0  0 16
    7.5303    0.2831   -0.0084 H   0  0  0  0  0  0  0  0  0 17
  1  7  1  0  0  0
  1 17  1  0  0  0
  2  7  2  0  0  0
  3  4  1  0  0  0
  3  5  1  0  0  0
  3  6  1  0  0  0
  3  8  1  0  0  0
  4  7  1  0  0  0
  4  9  1  0  0  0
  4 10  1  0  0  0
  5 11  1  0  0  0
  5 12  1  0  0  0
  5 13  1  0  0  0
  6 14  1  0  0  0
  6 15  1  0  0  0
  6 16  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10430

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
66.5

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADQCAgAACCAAAAgAIAACQCAAAAAAAAAAAAAEAAAAAABAAAAAAQAAEAAAAAAAAAAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylbutanoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
3-methylbutanoic acid

> <PUBCHEM_IUPAC_NAME>
3-methylbutanoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylbutanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylbutyric acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C5H10O2/c1-4(2)3-5(6)7/h4H,3H2,1-2H3,(H,6,7)

> <PUBCHEM_IUPAC_INCHIKEY>
GWYFCOCPABKNJV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
1.2

> <PUBCHEM_EXACT_MASS>
102.068

> <PUBCHEM_MOLECULAR_FORMULA>
C5H10O2

> <PUBCHEM_MOLECULAR_WEIGHT>
102.132

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

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

> <PUBCHEM_CACTVS_TPSA>
37.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.068

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

$$$$