1742211
  DSViewer          3D                             0

 40 42  0  0  0  0  0  0  0  0999 V2000
    2.0020   -2.9920    0.2573 O   0  0  0  0  0  0  0  0  0  1
    4.8721    0.7502    0.1680 C   0  0  1  0  0  0  0  0  0  2
    5.9354    1.7079   -0.5690 C   0  0  0  0  0  0  0  0  0  3
    3.6814    1.2384   -0.5643 C   0  0  2  0  0  0  0  0  0  4
    4.5211    2.4404   -0.8139 C   0  0  0  0  0  0  0  0  0  5
    3.0672   -2.2157   -0.3945 C   0  0  1  0  0  0  0  0  0  6
    5.2048   -0.7660   -0.0244 C   0  0  0  0  0  0  0  0  0  7
    1.6537   -1.7220   -0.3532 C   0  0  2  0  0  0  0  0  0  8
    4.1554   -1.7471    0.6146 C   0  0  0  0  0  0  0  0  0  9
    2.4952    1.4853    0.3480 C   0  0  0  0  0  0  0  0  0 10
    1.1620   -0.6603    0.6694 C   0  0  0  0  0  0  0  0  0 11
    6.3391    3.1730   -0.3192 C   0  0  0  0  0  0  0  0  0 12
    6.7791    1.4827    0.7070 C   0  0  0  0  0  0  0  0  0 13
    1.1714    0.7971    0.1122 C   0  0  0  0  0  0  0  0  0 14
    3.5322   -2.9115   -1.6849 C   0  0  0  0  0  0  0  0  0 15
    2.5853    2.3466    1.3580 C   0  0  0  0  0  0  0  0  0 16
    4.8037    0.9904    1.2377 H   0  0  0  0  0  0  0  0  0 17
    3.4664    0.6529   -1.4653 H   0  0  0  0  0  0  0  0  0 18
    4.3325    3.2419   -0.0997 H   0  0  0  0  0  0  0  0  0 19
    4.4157    2.8248   -1.8284 H   0  0  0  0  0  0  0  0  0 20
    5.2557   -0.9708   -1.0938 H   0  0  0  0  0  0  0  0  0 21
    6.1758   -0.9623    0.4303 H   0  0  0  0  0  0  0  0  0 22
    1.0800   -1.8411   -1.2823 H   0  0  0  0  0  0  0  0  0 23
    3.6638   -1.2377    1.4435 H   0  0  0  0  0  0  0  0  0 24
    4.6831   -2.6245    0.9884 H   0  0  0  0  0  0  0  0  0 25
    0.1422   -0.9104    0.9618 H   0  0  0  0  0  0  0  0  0 26
    1.8111   -0.6985    1.5442 H   0  0  0  0  0  0  0  0  0 27
    7.1034    3.4675   -1.0384 H   0  0  0  0  0  0  0  0  0 28
    6.7339    3.2743    0.6917 H   0  0  0  0  0  0  0  0  0 29
    5.4661    3.8155   -0.4340 H   0  0  0  0  0  0  0  0  0 30
    7.7187    2.0287    0.6230 H   0  0  0  0  0  0  0  0  0 31
    6.9868    0.4190    0.8228 H   0  0  0  0  0  0  0  0  0 32
    6.2275    1.8415    1.5760 H   0  0  0  0  0  0  0  0  0 33
    0.3854    1.3678    0.6068 H   0  0  0  0  0  0  0  0  0 34
    0.9779    0.7649   -0.9600 H   0  0  0  0  0  0  0  0  0 35
    4.3206   -2.3218   -2.1525 H   0  0  0  0  0  0  0  0  0 36
    2.6912   -3.0029   -2.3724 H   0  0  0  0  0  0  0  0  0 37
    3.9148   -3.9038   -1.4457 H   0  0  0  0  0  0  0  0  0 38
    3.5178    2.8823    1.5359 H   0  0  0  0  0  0  0  0  0 39
    1.7267    2.5165    2.0076 H   0  0  0  0  0  0  0  0  0 40
  1  6  1  0  0  0
  1  8  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  7  1  0  0  0
  2 17  1  0  0  0
  3  5  1  0  0  0
  3 12  1  0  0  0
  3 13  1  0  0  0
  4  5  1  0  0  0
  4 10  1  0  0  0
  4 18  1  0  0  0
  5 19  1  0  0  0
  5 20  1  0  0  0
  6  8  1  0  0  0
  6  9  1  0  0  0
  6 15  1  0  0  0
  7  9  1  0  0  0
  7 21  1  0  0  0
  7 22  1  0  0  0
  8 11  1  0  0  0
  8 23  1  0  0  0
  9 24  1  0  0  0
  9 25  1  0  0  0
 10 14  1  0  0  0
 10 16  2  0  0  0
 11 14  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 12 30  1  0  0  0
 13 31  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 15 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 16 39  1  0  0  0
 16 40  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1742211

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
330

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAEgBgAAAAAAAAAAAAAAAAAGCQAAAAGgAAAAAAD1SggAICAAAABACAAgBCAAAAAAAgAAAAAAAAAAgAAAIAAQACAAAEgAAAAAGAwPAPgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H24O/c1-10-5-6-13-15(4,16-13)8-7-12-11(10)9-14(12,2)3/h11-13H,1,5-9H2,2-4H3/t11-,12-,13+,15-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
NVEQFIOZRFFVFW-GUIRCDHDSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
220.183

> <PUBCHEM_MOLECULAR_FORMULA>
C15H24O

> <PUBCHEM_MOLECULAR_WEIGHT>
220.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1(CC2C1CCC3(C(O3)CCC2=C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@@]12CC[C@@H]3[C@H](CC3(C)C)C(=C)CC[C@@H]1O2

> <PUBCHEM_CACTVS_TPSA>
12.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
220.183

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
4

> <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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  17  5
4  18  6
6  15  6
8  23  6

$$$$