442347
  DSViewer          3D                             0

 42 43  0  0  0  0  0  0  0  0999 V2000
    5.6529    0.4894    2.0676 O   0  0  0  0  0  0  0  0  0  1
    5.3076    0.1955    0.7090 C   0  0  2  0  0  0  0  0  0  2
    5.2510   -1.3668    0.5775 C   0  0  2  0  0  0  0  0  0  3
    6.5311    0.5010   -0.3159 C   0  0  2  0  0  0  0  0  0  4
    6.7623   -1.7050    0.7762 C   0  0  0  0  0  0  0  0  0  5
    7.5814   -0.4760    0.2299 C   0  0  0  0  0  0  0  0  0  6
    4.0289    0.9509    0.2644 C   0  0  0  0  0  0  0  0  0  7
    4.6808   -1.7411   -0.8128 C   0  0  0  0  0  0  0  0  0  8
    7.1875    1.9528   -0.5130 C   0  0  0  0  0  0  0  0  0  9
    4.4387   -2.1989    1.6302 C   0  0  0  0  0  0  0  0  0 10
    2.7030    0.4504    0.7272 C   0  0  0  0  0  0  0  0  0 11
    3.1148   -1.5193   -0.9073 C   0  0  0  0  0  0  0  0  0 12
    2.2792   -0.6602   -0.2579 C   0  0  0  0  0  0  0  0  0 13
    7.7755    2.5012    0.8037 C   0  0  0  0  0  0  0  0  0 14
    6.2268    3.0116   -1.1023 C   0  0  0  0  0  0  0  0  0 15
    0.8119   -0.7940   -0.5402 C   0  0  0  0  0  0  0  0  0 16
    6.2101    0.1800   -1.3022 H   0  0  0  0  0  0  0  0  0 17
    6.9763   -1.8576    1.8340 H   0  0  0  0  0  0  0  0  0 18
    7.0213   -2.6053    0.2190 H   0  0  0  0  0  0  0  0  0 19
    8.2585   -0.7912   -0.5640 H   0  0  0  0  0  0  0  0  0 20
    8.1537   -0.0115    1.0330 H   0  0  0  0  0  0  0  0  0 21
    4.1245    1.9779    0.6168 H   0  0  0  0  0  0  0  0  0 22
    4.0129    0.9401   -0.8254 H   0  0  0  0  0  0  0  0  0 23
    5.1672   -1.1232   -1.5676 H   0  0  0  0  0  0  0  0  0 24
    4.8971   -2.7914   -1.0077 H   0  0  0  0  0  0  0  0  0 25
    8.0176    1.8381   -1.2244 H   0  0  0  0  0  0  0  0  0 26
    4.5074   -3.2592    1.3873 H   0  0  0  0  0  0  0  0  0 27
    3.3938   -1.8892    1.6108 H   0  0  0  0  0  0  0  0  0 28
    4.8497   -2.0273    2.6251 H   0  0  0  0  0  0  0  0  0 29
    2.7855    0.0460    1.7360 H   0  0  0  0  0  0  0  0  0 30
    1.9723    1.2592    0.7181 H   0  0  0  0  0  0  0  0  0 31
    5.7435    1.4570    2.1916 H   0  0  0  0  0  0  0  0  0 32
    2.6144   -2.1728   -1.6220 H   0  0  0  0  0  0  0  0  0 33
    8.2096    3.4851    0.6264 H   0  0  0  0  0  0  0  0  0 34
    8.5482    1.8238    1.1671 H   0  0  0  0  0  0  0  0  0 35
    6.9844    2.5827    1.5492 H   0  0  0  0  0  0  0  0  0 36
    6.7503    3.9623   -1.2024 H   0  0  0  0  0  0  0  0  0 37
    5.3715    3.1365   -0.4381 H   0  0  0  0  0  0  0  0  0 38
    5.8803    2.6832   -2.0823 H   0  0  0  0  0  0  0  0  0 39
    0.6500   -1.6088   -1.2458 H   0  0  0  0  0  0  0  0  0 40
    0.4374    0.1360   -0.9678 H   0  0  0  0  0  0  0  0  0 41
    0.2809   -1.0066    0.3877 H   0  0  0  0  0  0  0  0  0 42
  2  1  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2  4  1  0  0  0
  2  7  1  0  0  0
  3  5  1  0  0  0
  3  8  1  0  0  0
  3 10  1  0  0  0
  4  6  1  0  0  0
  4  9  1  0  0  0
  4 17  1  0  0  0
  5  6  1  0  0  0
  5 18  1  0  0  0
  5 19  1  0  0  0
  6 20  1  0  0  0
  6 21  1  0  0  0
  7 11  1  0  0  0
  7 22  1  0  0  0
  7 23  1  0  0  0
  8 12  1  0  0  0
  8 24  1  0  0  0
  8 25  1  0  0  0
  9 14  1  0  0  0
  9 15  1  0  0  0
  9 26  1  0  0  0
 10 27  1  0  0  0
 10 28  1  0  0  0
 10 29  1  0  0  0
 11 13  1  0  0  0
 11 30  1  0  0  0
 11 31  1  0  0  0
 12 13  2  0  0  0
 12 33  1  0  0  0
 13 16  1  0  0  0
 14 34  1  0  0  0
 14 35  1  0  0  0
 14 36  1  0  0  0
 15 37  1  0  0  0
 15 38  1  0  0  0
 15 39  1  0  0  0
 16 40  1  0  0  0
 16 41  1  0  0  0
 16 42  1  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
442347

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
305

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAAAAAAYAAAAAAAAAABAAAAACAAAAAGgAACAAAD0SAgAACAAAAAgCAAiBCAAAAAAAgAAAACAAAAAgAAAIAAQAAQAAEgAAIAAOAwPAPgAAAAAAAAAAAAAAAAAAAAQAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(3R,3aS,8aR)-3-isopropyl-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol

> <PUBCHEM_IUPAC_CAS_NAME>
(3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol

> <PUBCHEM_IUPAC_NAME>
(3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(3R,3aS,8aR)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulen-3a-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(3R,3aS,8aR)-3-isopropyl-6,8a-dimethyl-1,2,3,4,5,8-hexahydroazulen-3a-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-11(2)13-7-9-14(4)8-5-12(3)6-10-15(13,14)16/h5,11,13,16H,6-10H2,1-4H3/t13-,14+,15+/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
XZYQCFABZDVOPN-ILXRZTDVSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
222.198

> <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

> <PUBCHEM_MOLECULAR_WEIGHT>
222.366

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CCC2(CCC(C2(CC1)O)C(C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC[C@]2(CC[C@@H]([C@]2(CC1)O)C(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>
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>
1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
2  1  5
3  10  5
4  9  5

$$$$
