6438195
 OpenBabel05082101102D

 36 36  0  0  1  0  0  0  0  0999 V2000
    2.4608   -0.6263    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6092    0.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8002   -0.2151    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1092   -1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4182   -0.2151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8492    0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1092   -1.1662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1970    1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0214    1.1817    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3693    0.0939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1060   -0.5752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1550   -0.2662    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4118   -0.9353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9470    0.7119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7032    0.3972    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5028   -1.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1740   -1.7828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1402    0.6413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3606    0.4756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4736   -1.6678    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6986    0.8173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5614    1.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6954    1.5461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5230    1.5461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6570    1.6833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5198    0.8173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5609   -0.4958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9590    0.2855    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1777    0.6836    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2349   -1.1817    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1207   -1.4828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9004   -1.3171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5535    0.8408    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8181    1.3184    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3406    0.5830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 36  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  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  7  2  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  2  0  0  0  0
 11 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6438195

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
258

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGgAACAAADwCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAAgAAIEAMAAAAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

>  <PUBCHEM_IUPAC_CAS_NAME>
(E)-2-methyl-4-(2,2,3-trimethyl-1-cyclopent-3-enyl)-2-buten-1-ol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-2-methyl-4-(2,2,3-trimethylcyclopent-3-en-1-yl)but-2-en-1-ol

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

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

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

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H22O/c1-10(9-14)5-7-12-8-6-11(2)13(12,3)4/h5-6,12,14H,7-9H2,1-4H3/b10-5+

>  <PUBCHEM_IUPAC_INCHIKEY>
MTVBNJVZZAQKRV-BJMVGYQFSA-N

>  <PUBCHEM_XLOGP3_AA>
3.1

>  <PUBCHEM_EXACT_MASS>
194.167065

>  <PUBCHEM_MOLECULAR_FORMULA>
C13H22O

>  <PUBCHEM_MOLECULAR_WEIGHT>
194.31

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

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

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
194.167065

>  <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>
1

>  <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>
3  6  3

$$$$
