801435
  -OEChem-05112420322D

 42 43  0     0  0  0  0  0  0999 V2000
    3.0000    0.2500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    3.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    2.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    1.8577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.1674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    4.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800    4.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -4.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8240   -3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4440   -4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5560   -4.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1760   -3.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 12 16  1  0  0  0  0
 12 32  1  0  0  0  0
 13 17  2  0  0  0  0
 13 33  1  0  0  0  0
 14 15  1  0  0  0  0
 14 16  2  0  0  0  0
 14 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 37  1  0  0  0  0
 18 38  1  0  0  0  0
 18 39  1  0  0  0  0
 19 40  1  0  0  0  0
 19 41  1  0  0  0  0
 19 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
801435

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
369

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceByMABAAAAAAAAAAAAAAAAAAAAAAAA8QAAAAAAAAAABAAAAHAQAQAAADQDBWAQyAYIAAAKAAiBCAHBCABAgAAAIiBgIAIgIICKAkRCEIAAggACIiAcQgMAOkAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(4-isopropylphenyl)sulfonyl-4-methyl-piperidine

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine

> <PUBCHEM_IUPAC_NAME>
4-methyl-1-(4-propan-2-ylphenyl)sulfonylpiperidine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-1-(4-propan-2-ylphenyl)sulfonyl-piperidine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-1-p-cumenylsulfonyl-piperidine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H23NO2S/c1-12(2)14-4-6-15(7-5-14)19(17,18)16-10-8-13(3)9-11-16/h4-7,12-13H,8-11H2,1-3H3

> <PUBCHEM_IUPAC_INCHIKEY>
ZGPXWZZZLMPRNQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
281.14495015

> <PUBCHEM_MOLECULAR_FORMULA>
C15H23NO2S

> <PUBCHEM_MOLECULAR_WEIGHT>
281.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CCN(CC1)S(=O)(=O)C2=CC=C(C=C2)C(C)C

> <PUBCHEM_CACTVS_TPSA>
45.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
281.14495015

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
11  12  8
11  13  8
12  16  8
13  17  8
14  16  8
14  17  8

$$$$