6857681
  -OEChem-09011500392D

 40 41  0     1  0  0  0  0  0999 V2000
    2.6124   -3.3389    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5033    1.7032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.7713    0.7032    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.7622    2.6692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0255    3.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3353    0.9444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2713    1.5693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5941    1.9104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1296   -0.2303    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9941    0.0739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3054    1.8281    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5003   -1.0075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8587   -1.9411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2294   -2.7182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2417   -2.5618    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877   -3.6518    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2833    0.8822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9822    3.4902    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3433    4.1841    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4124    3.7437    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1232    0.3618    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9266    0.7580    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1854    1.7239    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8062    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5364   -0.6983    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6611    0.0890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6040    0.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5123   -0.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3843   -0.4079    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1449    2.4270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8670    1.3897    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0936   -0.5396    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9689   -1.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4711   -2.0380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4435   -1.9756    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6994   -2.2612    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0089   -3.8740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8099   -4.2306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1666   -3.4296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 40  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  1  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  6  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  6  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 11  2  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  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 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  2  0  0  0  0
 13 34  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6857681

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
315

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYMAAAAwAAAAAAAAAAAAAAAAGgAACAAADwCggAICAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAFAIAAQAAUAAAgAAIEAMAgMAPgAAAAAAAAAAAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylene-norbornan-2-yl]pent-2-en-1-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(Z)-2-methyl-5-[(1R,3R,4S)-3-methyl-2-methylene-3-bicyclo[2.2.1]heptanyl]-2-penten-1-ol

> <PUBCHEM_IUPAC_NAME>
(Z)-2-methyl-5-[(1R,3R,4S)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(Z)-2-methyl-5-[(1R,3R,4S)-3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(Z)-2-methyl-5-[(1S,2R,4R)-2-methyl-3-methylene-norbornan-2-yl]pent-2-en-1-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-11(10-16)5-4-8-15(3)12(2)13-6-7-14(15)9-13/h5,13-14,16H,2,4,6-10H2,1,3H3/b11-5-/t13-,14+,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
OJYKYCDSGQGTRJ-GQYWAMEOSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
220.182715

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35046

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CCCC1(C2CCC(C2)C1=C)C)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C/CC[C@@]1([C@H]2CC[C@H](C2)C1=C)C)/CO

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.182715

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
3

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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>
2  17  5
3  10  6
4  18  6

$$$$
