6493
 OpenBabel05082101102D

 21 20  0  0  0  0  0  0  0  0999 V2000
    2.5369   -0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.2990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705    0.5419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.8315    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4280    0.0345    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2130   -1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4399   -0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.9699    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450    0.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9399    0.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7130    1.8360    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6090    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6493

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
46.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAAAAAAAAAAAAAKAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
3-methylpentan-3-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
3-methyl-3-pentanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
3-methylpentan-3-ol

>  <PUBCHEM_IUPAC_NAME>
3-methylpentan-3-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-methylpentan-3-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-methylpentan-3-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C6H14O/c1-4-6(3,7)5-2/h7H,4-5H2,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
FRDAATYAJDYRNW-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3>
1.4

>  <PUBCHEM_EXACT_MASS>
102.104465

>  <PUBCHEM_MOLECULAR_FORMULA>
C6H14O

>  <PUBCHEM_MOLECULAR_WEIGHT>
102.17

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
102.104465

>  <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

$$$$
