6386
 OpenBabel05082101102D

 15 14  0  0  0  0  0  0  0  0999 V2000
    3.7320    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291   -1.1760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760   -1.4030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030   -0.5560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  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  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  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
M  END
>  <PUBCHEM_COMPOUND_CID>
6386

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
25.1

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAGgAACAAADESAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methylpropan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-2-propanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methylpropan-2-ol

>  <PUBCHEM_IUPAC_NAME>
2-methylpropan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methylpropan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methylpropan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C4H10O/c1-4(2,3)5/h5H,1-3H3

>  <PUBCHEM_IUPAC_INCHIKEY>
DKGAVHZHDRPRBM-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
0.5

>  <PUBCHEM_EXACT_MASS>
74.073165

>  <PUBCHEM_MOLECULAR_FORMULA>
C4H10O

>  <PUBCHEM_MOLECULAR_WEIGHT>
74.12

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
74.073165

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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

$$$$
