12315259
 OpenBabel05082101102D

 40 41  0  0  1  0  0  0  0  0999 V2000
    2.5730   -3.2045    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0262    1.5081    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.6272    0.9993    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.7673    2.4740    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.5040    3.4567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3989    0.9161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3684    1.9652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7409    1.8558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7137    0.5926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7318    0.0048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    2.4652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6092   -0.4020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956   -0.8087    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5911   -1.8032    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6775   -2.2100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4001   -2.3910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2462    0.6871    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5474    3.2951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1862    3.9890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1171    3.5486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9773    0.6928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1644    0.3421    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9352    2.4446    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3266    1.6526    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0952    0.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5637    1.1941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3484    0.0696    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7966   -0.6118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1152   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9654    2.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5024    3.0852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2276   -0.3587    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7591   -1.0036    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1940   -0.4443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0590   -2.2532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5275   -1.6084    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7645   -1.8894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9017   -2.7554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0357   -2.8926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0066   -3.4567    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  6  0  0  0
  3 10  1  0  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>
12315259

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

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

>  <PUBCHEM_IUPAC_NAME_MARKUP>
(<I>E</I>)-2-methyl-5-[(1<I>S</I>,2<I>S</I>,4<I>R</I>)-2-methyl-3-methylidene-2-bicyclo[2.2.1]heptanyl]pent-2-en-1-ol

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

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

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(E)-2-methyl-5-[(1S,2S,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-INLOORNJSA-N

>  <PUBCHEM_XLOGP3_AA>
4

>  <PUBCHEM_EXACT_MASS>
220.182715

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

>  <PUBCHEM_MOLECULAR_WEIGHT>
220.35

>  <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  5
4  18  6

$$$$
