579336
 OpenBabel05082101102D

 38 38  0  0  1  0  0  0  0  0999 V2000
    2.5369    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3671    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3671    1.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.5000    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    3.4030    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437   -0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5335    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7365    0.9749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9040    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6771    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9040    1.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0571    1.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8705   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6675   -0.4749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8250   -0.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4450   -2.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0230    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7830    1.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 38  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 11  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 14 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
579336

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
225

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAAAAAAAgAAAAAAAAAAAAAAAAGgAACAAADhSggAICAAAAAgCAAgBAAAAAAAAgAAAACAAAAAgAEAIAAAAAQAAEgAAIAAOAwPAPAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
4-(2,6,6-trimethyl-1-cyclohexenyl)-2-butanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol

>  <PUBCHEM_IUPAC_NAME>
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2,6,6-trimethylcyclohexen-1-yl)butan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24O/c1-10-6-5-9-13(3,4)12(10)8-7-11(2)14/h11,14H,5-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
VSYLEWGIVLSDIY-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.2

>  <PUBCHEM_EXACT_MASS>
196.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(CCC1)(C)C)CCC(C)O

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(CCC1)(C)C)CCC(C)O

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
196.182715

>  <PUBCHEM_TOTAL_CHARGE>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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

>  <PUBCHEM_BONDANNOTATIONS>
13  1  3

$$$$
