57403858
  -OEChem-05072411492D

 54 56  0     0  0  0  0  0  0999 V2000
    9.6906   -0.4948    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906   -1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906   -1.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6906    0.5052    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.6906   -0.4948    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.6906   -0.4948    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1906    0.3713    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.6906   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1906    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1906   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -0.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    1.2722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1906   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818   -0.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7818    1.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6906   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.1287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.8713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6906   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1906    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1906   -1.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1906    0.3713    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6906   -0.4948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3806   -1.0317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5205   -0.1537    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983    0.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080    0.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6080   -1.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2983   -1.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568   -1.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612   -0.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3612    1.4102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7568    1.8922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733    0.5833    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830    0.9818    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0830   -1.9714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7733   -1.5728    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971   -1.1388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508   -1.3108    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0508    2.0534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2971    1.8813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5006    0.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.0092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310   -0.6873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7310    1.4299    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3955    0.7333    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806   -1.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8806    0.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5006   -1.8977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.5006    0.9082    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0006   -1.0317    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  6  1  0  0  0  0
  1 21  1  0  0  0  0
  2 18  2  0  0  0  0
  5 26  1  0  0  0  0
  5 54  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 45  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  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 28  1  0  0  0  0
 10 14  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 15  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 16  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 17  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 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 19  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 20  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 19 20  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 22  2  0  0  0  0
 21 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 50  1  0  0  0  0
 23 25  2  0  0  0  0
 23 51  1  0  0  0  0
 24 26  2  0  0  0  0
 24 52  1  0  0  0  0
 25 26  1  0  0  0  0
 25 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57403858

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
551

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8QAAABgAAAAABAAAAHgQQSAAADSzB0AQwB4LAAgKIACFSEHBCABAgIAAIiJkOCIgIJjKCkRKEcAAk1hGImAeUwAAKAIAAAAAAAAABAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-cycloheptyl-1-(4-hydroxyphenyl)sulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-cycloheptyl-1-(4-hydroxyphenyl)sulfonyl-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cycloheptyl-1-(4-hydroxyphenyl)sulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-cycloheptyl-1-(4-hydroxyphenyl)sulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cycloheptyl-1-(4-hydroxyphenyl)sulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cycloheptyl-1-(4-hydroxyphenyl)sulfonyl-isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H28N2O4S/c22-17-7-9-18(10-8-17)26(24,25)21-13-11-15(12-14-21)19(23)20-16-5-3-1-2-4-6-16/h7-10,15-16,22H,1-6,11-14H2,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
LRYQHSPMWMSTPT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
380.17697855

> <PUBCHEM_MOLECULAR_FORMULA>
C19H28N2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
380.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)O

> <PUBCHEM_CACTVS_TPSA>
95.1

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
380.17697855

> <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>
21  22  8
21  23  8
22  24  8
23  25  8
24  26  8
25  26  8

$$$$