442362
 OpenBabel05082101102D

 42 44  0  0  1  0  0  0  0  0999 V2000
    2.5664    1.5790    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9934   -0.1844    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.1844    0.4034    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0796   -0.5915    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8025    0.4034    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.4934    1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0864   -1.2218    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.4934    1.3545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3754    0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7605   -0.0055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0346   -1.6528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6115    0.9912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8773   -1.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2706   -1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7876    0.1822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9632    1.8002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4611   -0.6347    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2296   -1.1931    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5583    1.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8870    1.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1452   -1.8390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0999    1.4834    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4286    1.9711    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3794   -0.0424    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9027    0.5979    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6853   -2.1650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4795   -2.0847    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9759    0.4896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1131    1.3556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2471    1.4928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1506   -1.5971    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4724   -0.8666    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9120   -1.2945    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7648   -2.1588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6292   -2.3060    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2860    0.5466    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4232   -0.3194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2892   -0.1822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4648    1.4358    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3276    2.3018    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4616    2.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 42  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  6  0  0  0
  2  5  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  9  1  1  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  6  0  0  0
  6  8  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  7 21  1  1  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
442362

>  <PUBCHEM_COMPOUND_CANONICALIZED>
1

>  <PUBCHEM_CACTVS_COMPLEXITY>
334

>  <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
1

>  <PUBCHEM_CACTVS_HBOND_DONOR>
1

>  <PUBCHEM_CACTVS_ROTATABLE_BOND>
1

>  <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBwIAAAAAAAAAAAAAAAGAAAAYAAAAAwYAAAAAAAAGDAAAAAGgAACAAAD0SAgAACAAAAAgAAAAAAAAAAAAAAAAAAAAAAAAAAAAIAAAAAQAAEAAAAAAGAwPAPgAAAAAAAAACAAAQAACAAAQAACAAAAA==

>  <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(1aR,3aR,7S,7aR)-3a,7-dimethyl-2,3,4,5,6,7-hexahydro-1H-cyclopropa[i]inden-1a-yl]propan-2-ol

>  <PUBCHEM_IUPAC_CAS_NAME>
2-[(1aR,3aR,7S,7aR)-3a,7-dimethyl-2,3,4,5,6,7-hexahydro-1H-cyclopropa[i]inden-1a-yl]-2-propanol

>  <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(1<I>a</I><I>R</I>,3<I>a</I><I>R</I>,7<I>S</I>,7<I>a</I><I>R</I>)-3<I>a</I>,7-dimethyl-2,3,4,5,6,7-hexahydro-1<I>H</I>-cyclopropa[i]inden-1<I>a</I>-yl]propan-2-ol

>  <PUBCHEM_IUPAC_NAME>
2-[(1aR,3aR,7S,7aR)-3a,7-dimethyl-2,3,4,5,6,7-hexahydro-1H-cyclopropa[i]inden-1a-yl]propan-2-ol

>  <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(1aR,3aR,7S,7aR)-3a,7-dimethyl-2,3,4,5,6,7-hexahydro-1H-cyclopropa[i]inden-1a-yl]propan-2-ol

>  <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(1aR,3aR,7S,7aR)-3a,7-dimethyl-2,3,4,5,6,7-hexahydro-1H-cycloprop[i]inden-1a-yl]propan-2-ol

>  <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H26O/c1-11-6-5-7-13(4)8-9-14(12(2,3)16)10-15(11,13)14/h11,16H,5-10H2,1-4H3/t11-,13+,14-,15+/m0/s1

>  <PUBCHEM_IUPAC_INCHIKEY>
JUXDFQMZOFALSA-PMOUVXMZSA-N

>  <PUBCHEM_XLOGP3_AA>
4

>  <PUBCHEM_EXACT_MASS>
222.198365

>  <PUBCHEM_MOLECULAR_FORMULA>
C15H26O

>  <PUBCHEM_MOLECULAR_WEIGHT>
222.37

>  <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCCC2(C13CC3(CC2)C(C)(C)O)C

>  <PUBCHEM_OPENEYE_ISO_SMILES>
C[C@H]1CCC[C@]2([C@@]13C[C@@]3(CC2)C(C)(C)O)C

>  <PUBCHEM_CACTVS_TPSA>
20.2

>  <PUBCHEM_MONOISOTOPIC_WEIGHT>
222.198365

>  <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  4  6
3  9  5
5  12  6
7  14  6

$$$$
