11268803
  -OEChem-05112408042D

 49 51  0     0  0  0  0  0  0999 V2000
    3.0000   -3.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0000   -3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    5.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -0.5000    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
    4.7320   -0.0000    0.0000 C   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
    4.7320    1.0000    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
    3.8660   -1.5000    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
    3.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1340   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8660   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880   -0.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3426    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9441    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7880    1.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3894    0.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0781   -2.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4766   -1.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4631   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2690    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3291    4.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4030   -5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0000   -6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1350    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320    6.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  5  1  0  0  0  0
  1 16  1  0  0  0  0
  2 15  2  0  0  0  0
  5 14  1  0  0  0  0
  5 39  1  0  0  0  0
  6 15  1  0  0  0  0
  6 17  1  0  0  0  0
  6 40  1  0  0  0  0
  7 21  1  0  0  0  0
  7 26  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  8 27  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  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 13  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 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
 16 18  2  0  0  0  0
 16 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 21  2  0  0  0  0
 18 22  1  0  0  0  0
 18 41  1  0  0  0  0
 19 23  2  0  0  0  0
 19 42  1  0  0  0  0
 20 25  2  0  0  0  0
 20 43  1  0  0  0  0
 21 44  1  0  0  0  0
 22 24  2  0  0  0  0
 22 45  1  0  0  0  0
 23 24  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 25 26  1  0  0  0  0
 25 48  1  0  0  0  0
 26 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
11268803

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
547

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAABwAAAHgQQQAAADQjB0gQ8wZLIEAKoADV3VHDCgDAxEiAI2Lk4dJgIYPLAkZGUIAhglADIyAcYiACOAAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(benzenesulfonamidomethyl)-N-(3-pyridyl)cyclohexanecarboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-(benzenesulfonamidomethyl)-N-(3-pyridinyl)-1-cyclohexanecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(benzenesulfonamidomethyl)-<I>N</I>-pyridin-3-ylcyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_NAME>
4-(benzenesulfonamidomethyl)-N-pyridin-3-ylcyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(phenylsulfonylaminomethyl)-N-pyridin-3-yl-cyclohexane-1-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(benzenesulfonamidomethyl)-N-(3-pyridyl)cyclohexanecarboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H23N3O3S/c23-19(22-17-5-4-12-20-14-17)16-10-8-15(9-11-16)13-21-26(24,25)18-6-2-1-3-7-18/h1-7,12,14-16,21H,8-11,13H2,(H,22,23)

> <PUBCHEM_IUPAC_INCHIKEY>
LXEXRCOSIHLRBU-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>
C1CC(CCC1CNS(=O)(=O)C2=CC=CC=C2)C(=O)NC3=CN=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CC(CCC1CNS(=O)(=O)C2=CC=CC=C2)C(=O)NC3=CN=CC=C3

> <PUBCHEM_CACTVS_TPSA>
96.5

> <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>
16  18  8
16  19  8
17  20  8
17  21  8
18  22  8
19  23  8
20  25  8
22  24  8
23  24  8
25  26  8
7  21  8
7  26  8

$$$$