60258686
  -OEChem-05092423082D

 49 51  0     0  0  0  0  0  0999 V2000
    3.0000   -1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    5.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    2.2500    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
    2.1340   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    3.7500    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
    3.0000   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.2500    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   -5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5234   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9219   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -2.9400    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
    4.4030   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3800   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200   -5.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2881    3.2131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    3.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9081    4.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    6.3700    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 14  1  0  0  0  0
  4 13  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 17  1  0  0  0  0
  6 36  1  0  0  0  0
  7 22  2  0  0  0  0
  7 26  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 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 18  1  0  0  0  0
 15 37  1  0  0  0  0
 16 19  2  0  0  0  0
 16 38  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  2  0  0  0  0
 18 39  1  0  0  0  0
 19 20  1  0  0  0  0
 19 40  1  0  0  0  0
 20 23  1  0  0  0  0
 21 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 24 26  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
60258686

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
573

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8WIAAAAAAAAABwAAAHgQQQAAADQjB2gQ+wZLIEAKoAjV3VHDCgDAxEiAI2Dk4dJgIYHLAkZGUIAhglADIyAcUgAAOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-methyl-3-pyridyl)-1-(p-tolylsulfonyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-(4-methylphenyl)sulfonyl-N-(4-methyl-3-pyridinyl)-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(4-methylphenyl)sulfonyl-<I>N</I>-(4-methylpyridin-3-yl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-(4-methylphenyl)sulfonyl-N-(4-methylpyridin-3-yl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(4-methylphenyl)sulfonyl-N-(4-methylpyridin-3-yl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-methyl-3-pyridyl)-1-tosyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N3O3S/c1-14-3-5-17(6-4-14)26(24,25)22-11-8-16(9-12-22)19(23)21-18-13-20-10-7-15(18)2/h3-7,10,13,16H,8-9,11-12H2,1-2H3,(H,21,23)

> <PUBCHEM_IUPAC_INCHIKEY>
MSKFJWWAGWNBLH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.1

> <PUBCHEM_EXACT_MASS>
373.14601278

> <PUBCHEM_MOLECULAR_FORMULA>
C19H23N3O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
373.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)NC3=C(C=CN=C3)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N2CCC(CC2)C(=O)NC3=C(C=CN=C3)C

> <PUBCHEM_CACTVS_TPSA>
87.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.14601278

> <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>
14  15  8
14  16  8
15  18  8
16  19  8
17  21  8
17  22  8
18  20  8
19  20  8
21  24  8
24  26  8
7  22  8
7  26  8

$$$$