12308615
  DSViewer          3D                             0

 38 40  0  0  0  0  0  0  0  0999 V2000
    2.6157   -3.3558   -0.1759 O   0  0  0  0  0  0  0  0  0  1
    4.3646   -0.2396   -0.4919 C   0  0  1  0  0  0  0  0  0  2
    4.5459    0.9334   -1.5241 C   0  0  0  0  0  0  0  0  0  3
    4.1392    1.8589    0.0130 C   0  0  1  0  0  0  0  0  0  4
    5.7037   -0.2715    0.5697 C   0  0  1  0  0  0  0  0  0  5
    3.0085    0.0446    0.0868 C   0  0  0  0  0  0  0  0  0  6
    2.6768    1.4783    0.2559 C   0  0  0  0  0  0  0  0  0  7
    4.7047    1.4305    1.4355 C   0  0  0  0  0  0  0  0  0  8
    4.2285   -1.7092   -1.0537 C   0  0  0  0  0  0  0  0  0  9
    6.0205    1.1017    1.1839 C   0  0  0  0  0  0  0  0  0 10
    4.4798    2.4408   -1.8513 C   0  0  0  0  0  0  0  0  0 11
    5.9596    0.7391   -2.1539 C   0  0  0  0  0  0  0  0  0 12
    2.2877   -1.0458    0.3087 C   0  0  0  0  0  0  0  0  0 13
    3.0238   -2.1885   -0.2095 C   0  0  0  0  0  0  0  0  0 14
    5.4818   -1.2865    1.7306 C   0  0  0  0  0  0  0  0  0 15
    0.9095   -1.0888    0.8984 C   0  0  0  0  0  0  0  0  0 16
    4.2885    2.9631   -0.0526 H   0  0  0  0  0  0  0  0  0 17
    6.6122   -0.5900    0.0398 H   0  0  0  0  0  0  0  0  0 18
    2.3120    1.7341    1.2507 H   0  0  0  0  0  0  0  0  0 19
    1.9879    1.8651   -0.4949 H   0  0  0  0  0  0  0  0  0 20
    4.6402    2.2569    2.1433 H   0  0  0  0  0  0  0  0  0 21
    4.1588    0.5723    1.8274 H   0  0  0  0  0  0  0  0  0 22
    4.0074   -1.7185   -2.1210 H   0  0  0  0  0  0  0  0  0 23
    5.1222   -2.3030   -0.8620 H   0  0  0  0  0  0  0  0  0 24
    6.6216    1.0327    2.0906 H   0  0  0  0  0  0  0  0  0 25
    6.5007    1.7811    0.4798 H   0  0  0  0  0  0  0  0  0 26
    6.1446    1.5279   -2.8830 H   0  0  0  0  0  0  0  0  0 27
    6.0072   -0.2309   -2.6489 H   0  0  0  0  0  0  0  0  0 28
    6.7163    0.7844   -1.3706 H   0  0  0  0  0  0  0  0  0 29
    4.7730    2.6011   -2.8888 H   0  0  0  0  0  0  0  0  0 30
    5.1577    2.9858   -1.1944 H   0  0  0  0  0  0  0  0  0 31
    3.4620    2.8012   -1.7021 H   0  0  0  0  0  0  0  0  0 32
    6.3511   -1.2831    2.3881 H   0  0  0  0  0  0  0  0  0 33
    5.3427   -2.2860    1.3184 H   0  0  0  0  0  0  0  0  0 34
    4.5962   -1.0017    2.2986 H   0  0  0  0  0  0  0  0  0 35
    0.5721   -2.1234    0.9598 H   0  0  0  0  0  0  0  0  0 36
    0.2258   -0.5211    0.2671 H   0  0  0  0  0  0  0  0  0 37
    0.9275   -0.6531    1.8974 H   0  0  0  0  0  0  0  0  0 38
  1 14  2  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2  9  1  0  0  0
  3  4  1  0  0  0
  3 11  1  0  0  0
  3 12  1  0  0  0
  4  7  1  0  0  0
  4  8  1  0  0  0
  4 17  1  0  0  0
  5 10  1  0  0  0
  5 15  1  0  0  0
  5 18  1  0  0  0
  6  7  1  0  0  0
  6 13  2  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8 10  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 14  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 10 25  1  0  0  0
 10 26  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 16  1  0  0  0
 15 33  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 16 38  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12308615

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
402

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYIAAAAwAAAABgAQAACAAAAAGgAAAAAADwSAgAACAAAAAACIAoBQAAAAAAAgAAAACAEAAEgAABIAAAAAAAAAgAAIAQMIiMCPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22O/c1-9-5-6-11-7-12-10(2)13(16)8-15(9,12)14(11,3)4/h9,11H,5-8H2,1-4H3/t9-,11-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
GIGKXOAUYMWORB-OSQNNJELSA-N

> <PUBCHEM_XLOGP3_AA>
3.4

> <PUBCHEM_EXACT_MASS>
218.167

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
218.335

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2CC3=C(C(=O)CC13C2(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@H]2CC3=C(C(=O)C[C@]13C2(C)C)C

> <PUBCHEM_CACTVS_TPSA>
17.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
218.167

> <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>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  9  6
4  17  6
5  15  5

$$$$
