3243
  -OEChem-04262407292D

 51 55  0     1  0  0  0  0  0999 V2000
    8.6032   -2.6272    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.4105    1.4862    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189   -0.5367    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9529   -0.0367    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9529    0.9633    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.0590    1.4980    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6849   -0.0367    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.1529    0.9842    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.8028   -1.5782    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0590   -0.5713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8189    1.4633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7009   -2.1059    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    8.6030   -1.5851    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.6849    0.9633    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1529   -0.0575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5949   -0.5435    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8488    2.5119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3906    1.6849    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.9529   -1.0367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8198    2.6272    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2830    0.4908    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4898    0.2733    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9577    1.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5642    1.8573    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2195    0.2775    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1937   -1.4627    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5848   -2.1586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6653   -1.0503    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4635   -1.0411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2174    1.9383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4204    1.9383    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3888   -2.6416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2230   -1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2955    0.8557    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8970    1.5460    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5420    0.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9438   -0.6412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2066   -0.6449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7995    0.0418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4658    2.5732    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8527    3.1319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0047    2.1702    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6429   -0.4997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4159   -1.3467    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2629   -1.5736    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9532    3.2327    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2317    2.8235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9772    1.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7437    0.1850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5889   -0.0485    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9509    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 18  1  0  0  0  0
  2 51  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 19  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 22  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 23  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 24  1  0  0  0  0
  7 14  1  0  0  0  0
  7 16  1  0  0  0  0
  7 25  1  0  0  0  0
  8 15  1  0  0  0  0
  8 18  1  0  0  0  0
  8 21  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  1  0  0  0  0
 13 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
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 17 41  1  0  0  0  0
 18 20  1  0  0  0  0
 18 42  1  0  0  0  0
 19 43  1  0  0  0  0
 19 44  1  0  0  0  0
 19 45  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3243

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
465

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
2

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4IABAAAAAAAAAAAAAEgAAAYAAAAAwYMAABIAAAGDAAAAAGgQACAAADxSkwAKCAAAAAggAAAAAAAAAAAAAABAAAAAAAAAAEAIgAAAAQAAEAAAgAAGAwPAPgAAAAAAAAACgAAUAACAAAIAADAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,16-dimethyl-5-thiapentacyclo[9.7.0.0<SUP>2,8</SUP>.0<SUP>4,6</SUP>.0<SUP>12,16</SUP>]octadecan-15-ol

> <PUBCHEM_IUPAC_NAME>
2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,16-dimethyl-5-thiapentacyclo[9.7.0.02,8.04,6.012,16]octadecan-15-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H30OS/c1-18-8-7-14-12(13(18)5-6-17(18)20)4-3-11-9-15-16(21-15)10-19(11,14)2/h11-17,20H,3-10H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OBMLHUPNRURLOK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
5

> <PUBCHEM_EXACT_MASS>
306.20173675

> <PUBCHEM_MOLECULAR_FORMULA>
C19H30OS

> <PUBCHEM_MOLECULAR_WEIGHT>
306.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC12CCC3C(C1CCC2O)CCC4C3(CC5C(C4)S5)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC12CCC3C(C1CCC2O)CCC4C3(CC5C(C4)S5)C

> <PUBCHEM_CACTVS_TPSA>
45.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
306.20173675

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
9

> <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>
13  16  3
18  2  3
3  19  3
4  10  3
5  11  3
6  17  3
7  14  3
8  21  3
12  9  3

$$$$