166220
 OpenBabel05082101102D

 38 38  0  0  1  0  0  0  0  0999 V2000
    2.4608   -0.6341    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002   -0.2229    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6092    0.3649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1092   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -0.2229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1092   -1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0214    1.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -0.5830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.2740    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.3693    0.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -0.9431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    0.7042    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032    0.3895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028   -1.3028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -1.7905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1402    0.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606    0.4679    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4736   -1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8149   -1.1304    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5946   -0.9647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6986    0.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614    1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6954    1.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5230    1.5384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570    1.6755    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198    0.8095    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6157    0.1409    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5609   -0.5035    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9590    0.2777    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1777    0.6758    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -1.4905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004   -1.3248    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535    0.8331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181    1.3106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    0.5753    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0489    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  5  1  0  0  0  0
  2 15  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 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 20  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  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>
166220

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
215

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAEAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butan-1-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-methyl-4-(2,2,3-trimethyl-1-cyclopent-3-enyl)-1-butanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butan-1-ol

>  <PUBCHEM_IUPAC_NAME>
2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butan-1-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butan-1-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)butan-1-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H24O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h6,10,12,14H,5,7-9H2,1-4H3

>  <PUBCHEM_IUPAC_INCHIKEY>
CYVGAJHMMVDTDZ-UHFFFAOYSA-N

>  <PUBCHEM_XLOGP3_AA>
3.4

>  <PUBCHEM_EXACT_MASS>
196.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
196.33

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC(C1(C)C)CCC(C)CO

>  <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CCC(C1(C)C)CCC(C)CO

>  <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>
2

>  <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>
11  14  3
2  5  3

$$$$
