10998497
  DSViewer          3D                             0

 38 40  0  0  0  0  0  0  0  0999 V2000
    1.7384    1.5192    0.7668 O   0  0  0  0  0  0  0  0  0  1
    4.3950   -0.5329   -0.4710 C   0  0  1  0  0  0  0  0  0  2
    4.4107    0.7906   -1.3230 C   0  0  0  0  0  0  0  0  0  3
    3.9985    1.8427   -0.1911 C   0  0  2  0  0  0  0  0  0  4
    5.5282   -0.5505    0.7096 C   0  0  1  0  0  0  0  0  0  5
    3.0799   -0.3757    0.0682 C   0  0  0  0  0  0  0  0  0  6
    4.2456   -1.8384   -1.3054 C   0  0  0  0  0  0  0  0  0  7
    5.0732    1.9823    0.9702 C   0  0  0  0  0  0  0  0  0  8
    5.2512    0.6344    1.6810 C   0  0  0  0  0  0  0  0  0  9
    2.8003    1.0451    0.3473 C   0  0  0  0  0  0  0  0  0 10
    3.1765   -2.6674   -0.4212 C   0  0  0  0  0  0  0  0  0 11
    2.3713   -1.4894    0.1516 C   0  0  0  0  0  0  0  0  0 12
    5.7287    1.6400   -1.4392 C   0  0  0  0  0  0  0  0  0 13
    5.3763    0.5443   -2.5022 C   0  0  0  0  0  0  0  0  0 14
    5.5405   -1.7865    1.6519 C   0  0  0  0  0  0  0  0  0 15
    0.9670   -1.5832    0.6768 C   0  0  0  0  0  0  0  0  0 16
    3.7670    2.8404   -0.5881 H   0  0  0  0  0  0  0  0  0 17
    6.5187   -0.4917    0.2363 H   0  0  0  0  0  0  0  0  0 18
    3.8602   -1.6306   -2.3036 H   0  0  0  0  0  0  0  0  0 19
    5.1937   -2.3703   -1.3849 H   0  0  0  0  0  0  0  0  0 20
    6.0266    2.2951    0.5446 H   0  0  0  0  0  0  0  0  0 21
    4.7335    2.7278    1.6892 H   0  0  0  0  0  0  0  0  0 22
    4.3409    0.4165    2.2395 H   0  0  0  0  0  0  0  0  0 23
    6.0906    0.7172    2.3715 H   0  0  0  0  0  0  0  0  0 24
    2.5598   -3.3234   -1.0355 H   0  0  0  0  0  0  0  0  0 25
    3.6598   -3.2510    0.3624 H   0  0  0  0  0  0  0  0  0 26
    5.5448    2.5132   -2.0652 H   0  0  0  0  0  0  0  0  0 27
    6.5151    1.0321   -1.8865 H   0  0  0  0  0  0  0  0  0 28
    6.0411    1.9646   -0.4466 H   0  0  0  0  0  0  0  0  0 29
    5.4231    1.4365   -3.1265 H   0  0  0  0  0  0  0  0  0 30
    5.0178   -0.2961   -3.0966 H   0  0  0  0  0  0  0  0  0 31
    6.3707    0.3184   -2.1171 H   0  0  0  0  0  0  0  0  0 32
    6.3365   -1.6750    2.3880 H   0  0  0  0  0  0  0  0  0 33
    5.7123   -2.6893    1.0657 H   0  0  0  0  0  0  0  0  0 34
    4.5812   -1.8633    2.1638 H   0  0  0  0  0  0  0  0  0 35
    0.6297   -2.6187    0.6305 H   0  0  0  0  0  0  0  0  0 36
    0.3094   -0.9600    0.0707 H   0  0  0  0  0  0  0  0  0 37
    0.9415   -1.2393    1.7108 H   0  0  0  0  0  0  0  0  0 38
  1 10  2  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 13  1  0  0  0
  3 14  1  0  0  0
  4  8  1  0  0  0
  4 10  1  0  0  0
  4 17  1  0  0  0
  5  9  1  0  0  0
  5 15  1  0  0  0
  5 18  1  0  0  0
  6 10  1  0  0  0
  6 12  2  0  0  0
  7 11  1  0  0  0
  7 19  1  0  0  0
  7 20  1  0  0  0
  8  9  1  0  0  0
  8 21  1  0  0  0
  8 22  1  0  0  0
  9 23  1  0  0  0
  9 24  1  0  0  0
 11 12  1  0  0  0
 11 25  1  0  0  0
 11 26  1  0  0  0
 12 16  1  0  0  0
 13 27  1  0  0  0
 13 28  1  0  0  0
 13 29  1  0  0  0
 14 30  1  0  0  0
 14 31  1  0  0  0
 14 32  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>
10998497

> <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/c1-9-7-8-15-10(2)5-6-11(14(15,3)4)13(16)12(9)15/h10-11H,5-8H2,1-4H3/t10-,11-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
JAWSHISYWRRQQQ-HFAKWTLXSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
218.167

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22O

> <PUBCHEM_MOLECULAR_WEIGHT>
218.335

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C(=O)C3=C(CCC13C2(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@H]1CC[C@@H]2C(=O)C3=C(CC[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  7  6
4  17  6
5  15  5

$$$$
