16187772
  -OEChem-05112404572D

 51 53  0     0  0  0  0  0  0999 V2000
    3.8100   -1.0966    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6190   -2.6844    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8100   -1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8100   -1.0966    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.3100    2.7694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -0.0966    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    1.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9440    0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6760    0.4034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3100    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8100   -2.0966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    3.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8100    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0010   -2.6844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    3.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8100    1.9034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3100    2.7694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3100   -3.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3100   -3.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0499   -2.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8100    3.6354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    1.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    1.2957    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881    1.9860    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334    0.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7319   -0.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8881   -0.1792    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2866    0.5111    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4177    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7274    2.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8926    2.9815    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2023    3.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.3064    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    4.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5000    1.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    4.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200    1.3665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9456   -4.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6744   -4.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2415   -1.7857    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4603   -2.1838    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8583   -2.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3469    3.3254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1200    4.1724    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2731    3.9454    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  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2 16  1  0  0  0  0
  2 24  1  0  0  0  0
  3 14  1  0  0  0  0
  3 39  1  0  0  0  0
  6 22  1  0  0  0  0
  6 26  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  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
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 23  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  2  0  0  0  0
 20 42  1  0  0  0  0
 21 22  1  0  0  0  0
 21 43  1  0  0  0  0
 23 24  2  0  0  0  0
 23 44  1  0  0  0  0
 24 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16187772

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
546

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABgAAAAAAAAAAAAAAAAASAAAAA8QAAAAAAAAAABwAAAHgQASAAADgTl2AayB4IABgqEAiBCAHBDCZAgKBBIiBgOCIgMNiKksRqEcCAkwBGoqAewwOAPIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4-[(4-methoxyphenyl)methyl]-1-[(3-methyl-2-thienyl)sulfonyl]-4-piperidyl]methanol

> <PUBCHEM_IUPAC_CAS_NAME>
[4-[(4-methoxyphenyl)methyl]-1-[(3-methyl-2-thiophenyl)sulfonyl]-4-piperidinyl]methanol

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4-[(4-methoxyphenyl)methyl]-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]methanol

> <PUBCHEM_IUPAC_NAME>
[4-[(4-methoxyphenyl)methyl]-1-(3-methylthiophen-2-yl)sulfonylpiperidin-4-yl]methanol

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4-[(4-methoxyphenyl)methyl]-1-(3-methylthiophen-2-yl)sulfonyl-piperidin-4-yl]methanol

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[1-[(3-methyl-2-thienyl)sulfonyl]-4-p-anisyl-4-piperidyl]methanol

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H25NO4S2/c1-15-7-12-25-18(15)26(22,23)20-10-8-19(14-21,9-11-20)13-16-3-5-17(24-2)6-4-16/h3-7,12,21H,8-11,13-14H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PSNMXKKVBPYKTK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
395.12250063

> <PUBCHEM_MOLECULAR_FORMULA>
C19H25NO4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(SC=C1)S(=O)(=O)N2CCC(CC2)(CC3=CC=C(C=C3)OC)CO

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(SC=C1)S(=O)(=O)N2CCC(CC2)(CC3=CC=C(C=C3)OC)CO

> <PUBCHEM_CACTVS_TPSA>
104

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.12250063

> <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  18  8
16  19  8
17  20  8
18  21  8
19  23  8
2  16  8
2  24  8
20  22  8
21  22  8
23  24  8

$$$$