10475874
  -OEChem-05052409062D

 50 51  0     0  0  0  0  0  0999 V2000
    3.0000   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    2.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320    2.8660    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2320    1.1340    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    2.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3660    0.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6200    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800    0.0000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    2.6760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0560    2.9030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    2.0560    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8291    0.3240    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    0.0970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9030    0.9440    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0611    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4641    4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8671    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 40  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 21  1  0  0  0  0
 17 41  1  0  0  0  0
 18 22  1  0  0  0  0
 18 42  1  0  0  0  0
 19 23  2  0  0  0  0
 19 43  1  0  0  0  0
 20 24  2  0  0  0  0
 20 44  1  0  0  0  0
 21 25  2  0  0  0  0
 21 45  1  0  0  0  0
 22 26  2  0  0  0  0
 22 46  1  0  0  0  0
 23 25  1  0  0  0  0
 23 47  1  0  0  0  0
 24 26  1  0  0  0  0
 24 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10475874

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
608

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OABgAAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAGgQACAAADBSg0AIyAYAAAgqAACBCAHBCAAAgCBAIiBgAAIgIMCKgERCAYAAggAAoiAcAAAAMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2,4-bis(benzenesulfonyl)-2,4-dimethyl-pentan-3-ol

> <PUBCHEM_IUPAC_CAS_NAME>
2,4-bis(benzenesulfonyl)-2,4-dimethyl-3-pentanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
2,4-bis(benzenesulfonyl)-2,4-dimethylpentan-3-ol

> <PUBCHEM_IUPAC_NAME>
2,4-bis(benzenesulfonyl)-2,4-dimethylpentan-3-ol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2,4-dimethyl-2,4-bis(phenylsulfonyl)pentan-3-ol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2,4-dibesyl-2,4-dimethyl-pentan-3-ol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H24O5S2/c1-18(2,25(21,22)15-11-7-5-8-12-15)17(20)19(3,4)26(23,24)16-13-9-6-10-14-16/h5-14,17,20H,1-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
FOJLTNBFAZJRMN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
396.10651621

> <PUBCHEM_MOLECULAR_FORMULA>
C19H24O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
396.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)(C(C(C)(C)S(=O)(=O)C1=CC=CC=C1)O)S(=O)(=O)C2=CC=CC=C2

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)(C(C(C)(C)S(=O)(=O)C1=CC=CC=C1)O)S(=O)(=O)C2=CC=CC=C2

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
396.10651621

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
15  17  8
15  19  8
16  18  8
16  20  8
17  21  8
18  22  8
19  23  8
20  24  8
21  25  8
22  26  8
23  25  8
24  26  8

$$$$