11195425
  DSViewer          3D                             0

 42 43  0  0  0  0  0  0  0  0999 V2000
    4.4104    2.4961   -0.9750 O   0  0  0  0  0  0  0  0  0  1
    5.7203    1.0238    0.4619 C   0  0  2  0  0  0  0  0  0  2
    5.7963   -0.3044   -0.3612 C   0  0  1  0  0  0  0  0  0  3
    7.2443   -0.7593    0.0239 C   0  0  1  0  0  0  0  0  0  4
    4.5064    1.9847    0.3574 C   0  0  2  0  0  0  0  0  0  5
    7.0433    1.7193    0.0056 C   0  0  0  0  0  0  0  0  0  6
    4.7469   -1.3197    0.0940 C   0  0  0  0  0  0  0  0  0  7
    8.0073    0.5153   -0.3981 C   0  0  0  0  0  0  0  0  0  8
    3.3127   -1.0780   -0.3947 C   0  0  2  0  0  0  0  0  0  9
    3.1462    1.3173    0.6984 C   0  0  0  0  0  0  0  0  0 10
    2.8718    0.3897   -0.4871 C   0  0  0  0  0  0  0  0  0 11
    7.4490   -1.0483    1.5468 C   0  0  0  0  0  0  0  0  0 12
    4.7622    3.1508    1.3288 C   0  0  0  0  0  0  0  0  0 13
    2.3668   -1.9160    0.4438 C   0  0  0  0  0  0  0  0  0 14
    0.8925   -1.6087    0.4697 C   0  0  0  0  0  0  0  0  0 15
    2.8242   -2.9792    1.1035 C   0  0  0  0  0  0  0  0  0 16
    5.7856    0.7457    1.5015 H   0  0  0  0  0  0  0  0  0 17
    5.7560   -0.1217   -1.4436 H   0  0  0  0  0  0  0  0  0 18
    7.5761   -1.6564   -0.5167 H   0  0  0  0  0  0  0  0  0 19
    6.8613    2.3705   -0.8493 H   0  0  0  0  0  0  0  0  0 20
    7.4738    2.3009    0.8208 H   0  0  0  0  0  0  0  0  0 21
    5.0582   -2.3017   -0.2623 H   0  0  0  0  0  0  0  0  0 22
    4.7317   -1.3160    1.1838 H   0  0  0  0  0  0  0  0  0 23
    8.9561    0.5884    0.1334 H   0  0  0  0  0  0  0  0  0 24
    8.1912    0.5145   -1.4725 H   0  0  0  0  0  0  0  0  0 25
    3.2314   -1.4343   -1.4304 H   0  0  0  0  0  0  0  0  0 26
    3.2172    0.7482    1.6253 H   0  0  0  0  0  0  0  0  0 27
    2.3608    2.0674    0.7913 H   0  0  0  0  0  0  0  0  0 28
    3.3729    0.8208   -1.3538 H   0  0  0  0  0  0  0  0  0 29
    1.7943    0.3908   -0.6520 H   0  0  0  0  0  0  0  0  0 30
    8.4793   -1.3571    1.7233 H   0  0  0  0  0  0  0  0  0 31
    6.7730   -1.8440    1.8602 H   0  0  0  0  0  0  0  0  0 32
    7.2375   -0.1457    2.1201 H   0  0  0  0  0  0  0  0  0 33
    4.8364    2.7671    2.3463 H   0  0  0  0  0  0  0  0  0 34
    3.9384    3.8620    1.2684 H   0  0  0  0  0  0  0  0  0 35
    5.6932    3.6502    1.0607 H   0  0  0  0  0  0  0  0  0 36
    3.6657    3.1471   -1.0285 H   0  0  0  0  0  0  0  0  0 37
    0.3847   -2.3166    1.1247 H   0  0  0  0  0  0  0  0  0 38
    0.4859   -1.6911   -0.5383 H   0  0  0  0  0  0  0  0  0 39
    0.7385   -0.5957    0.8414 H   0  0  0  0  0  0  0  0  0 40
    3.8789   -3.2473    1.0407 H   0  0  0  0  0  0  0  0  0 41
    2.1438   -3.5811    1.7059 H   0  0  0  0  0  0  0  0  0 42
  5  1  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  2  5  1  0  0  0
  2  6  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3  7  1  0  0  0
  3 18  1  0  0  0
  4  8  1  0  0  0
  4 12  1  0  0  0
  4 19  1  0  0  0
  5 10  1  0  0  0
  5 13  1  0  0  0
  6  8  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7  9  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 11  1  0  0  0
  9 14  1  0  0  0
  9 26  1  0  0  0
 10 11  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 11 29  1  0  0  0
 11 30  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 12 33  1  0  0  0
 13 34  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 16  2  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 15 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11195425

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
283

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAABgAAAADAAAAAGgAACAAADUSAgAACAAAAAgCAAgBCAAAAAAAgAAAAAAAAAAgAAAIAAQAAQAAEgAAAAAGAwPAOgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(1R,3aR,4S,7S,8aR)-7-isopropenyl-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(1R,3aR,4S,7S,8aR)-1,4-dimethyl-7-(1-methylethenyl)-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol

> <PUBCHEM_IUPAC_NAME>
(1R,3aR,4S,7S,8aR)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(1R,3aR,4S,7S,8aR)-1,4-dimethyl-7-prop-1-en-2-yl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(1R,3aR,4S,7S,8aR)-7-isopropenyl-1,4-dimethyl-2,3,3a,5,6,7,8,8a-octahydro-1H-azulen-4-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-10(2)12-7-8-15(4,16)14-6-5-11(3)13(14)9-12/h11-14,16H,1,5-9H2,2-4H3/t11-,12+,13-,14-,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
VYOZKWKETGHHDW-KHMAMNHCSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCC2C1CC(CCC2(C)O)C(=C)C

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

> <PUBCHEM_CACTVS_TPSA>
20.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
5

> <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>
5  1  6
2  17  5
3  18  6
4  12  5
9  14  5

$$$$
