26915367
  -OEChem-05251302052D

 53 55  0     1  0  0  0  0  0999 V2000
    8.0622    0.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    9.0622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.0622    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.0000    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0000    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
    7.1962    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9841    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5856    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6637    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321    2.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7321   -0.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4422   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6822   -3.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    2.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -0.5369    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  5  1  0  0  0  0
  1 13  1  0  0  0  0
  4 12  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 16  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 12  1  1  0  0  0
  7 28  1  0  0  0  0
  8  9  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 35  1  0  0  0  0
 11 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 14 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 39  1  0  0  0  0
 16 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 19  2  0  0  0  0
 17 40  1  0  0  0  0
 18 19  1  0  0  0  0
 18 41  1  0  0  0  0
 19 25  1  0  0  0  0
 20 22  1  0  0  0  0
 20 42  1  0  0  0  0
 21 24  2  0  0  0  0
 21 43  1  0  0  0  0
 22 23  2  0  0  0  0
 22 26  1  0  0  0  0
 23 24  1  0  0  0  0
 23 27  1  0  0  0  0
 24 44  1  0  0  0  0
 25 45  1  0  0  0  0
 25 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 48  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 27 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26915367

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
607

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABQAAAHgQQQAAADCjB2AQywYLAAAKIAiVSUHDCABAhAgAIiBmIZIgIYDLAkbGUIAhglADIyAcYiIAOmAAAQAAQAAAwAACAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(2R)-N-(3,4-dimethylphenyl)-1-(p-tolylsulfonyl)piperidine-2-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
(2R)-N-(3,4-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-2-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME>
(2R)-N-(3,4-dimethylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-2-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(2R)-N-(3,4-dimethylphenyl)-1-(4-methylphenyl)sulfonyl-piperidine-2-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(2R)-N-(3,4-dimethylphenyl)-1-tosyl-pipecolinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N2O3S/c1-15-7-11-19(12-8-15)27(25,26)23-13-5-4-6-20(23)21(24)22-18-10-9-16(2)17(3)14-18/h7-12,14,20H,4-6,13H2,1-3H3,(H,22,24)/t20-/m1/s1

> <PUBCHEM_IUPAC_INCHIKEY>
ZCXMKIGUMFVZKM-HXUWFJFHSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
386.166414

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
386.50774

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCCCC2C(=O)NC3=CC(=C(C=C3)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCCC[C@@H]2C(=O)NC3=CC(=C(C=C3)C)C

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
386.166414

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
13  14  8
13  15  8
14  17  8
15  18  8
16  20  8
16  21  8
17  19  8
18  19  8
20  22  8
21  24  8
22  23  8
23  24  8
7  12  5

$$$$