57400245
  -OEChem-05092412452D

 59 62  0     0  0  0  0  0  0999 V2000
    3.9895    2.3280    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -2.1720    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9895    2.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9895    2.3280    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    1.3280    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -2.1720    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -0.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -3.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235   -0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555   -0.1720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    0.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2225   -3.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0245   -3.6059    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895   -1.6720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2470   -4.5808    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6235   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6235   -5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    3.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    3.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    3.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8555    4.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1235    4.8280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495    3.2933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    5.3280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7495    5.3626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556    3.8072    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6556    4.8488    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5264   -0.9820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6485   -2.8422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129   -0.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114   -0.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676   -0.7546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661   -0.0643    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9114    1.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5129    0.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4661    0.7203    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0676    1.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -3.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6025   -3.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6445   -3.6059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1624   -3.0014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -4.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6134   -5.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6335   -5.0656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8056   -4.3118    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866   -1.8620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0649   -5.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7614   -5.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4855   -5.9671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1821   -5.6317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    3.5180    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5866    5.1380    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    2.6734    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9895    5.9480    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7423    5.9826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913    3.4951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1913    5.1609    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 20  1  0  0  0  0
  2 15  2  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 48  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 16  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 17  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 16 18  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 17 19  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 19  1  0  0  0  0
 18 49  1  0  0  0  0
 18 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  2  0  0  0  0
 21 23  1  0  0  0  0
 21 25  2  0  0  0  0
 22 24  1  0  0  0  0
 22 53  1  0  0  0  0
 23 26  1  0  0  0  0
 23 27  2  0  0  0  0
 24 26  2  0  0  0  0
 24 54  1  0  0  0  0
 25 28  1  0  0  0  0
 25 55  1  0  0  0  0
 26 56  1  0  0  0  0
 27 29  1  0  0  0  0
 27 57  1  0  0  0  0
 28 29  2  0  0  0  0
 28 58  1  0  0  0  0
 29 59  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57400245

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
644

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MABAAAAAAAAAAAAAAAAAAAAAAAA8YIAABgAAAADBUAAAHgQQQAAADSjB2AQwAcLAAAKIAiFSEHBCABAgAAAIiJkIAIgIIDKAkRCEIAAglgCIiAcUgIAOgAAAgAAUAAAAAAEAACgAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-cycloheptyl-1-(1-naphthalenylsulfonyl)-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-cycloheptyl-1-naphthalen-1-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-cycloheptyl-1-naphthalen-1-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-cycloheptyl-1-naphthalen-1-ylsulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-cycloheptyl-1-(1-naphthylsulfonyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H30N2O3S/c26-23(24-20-10-3-1-2-4-11-20)19-14-16-25(17-15-19)29(27,28)22-13-7-9-18-8-5-6-12-21(18)22/h5-9,12-13,19-20H,1-4,10-11,14-17H2,(H,24,26)

> <PUBCHEM_IUPAC_INCHIKEY>
FTSNUVFQWWHUBK-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
414.19771400

> <PUBCHEM_MOLECULAR_FORMULA>
C23H30N2O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
414.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC4=CC=CC=C43

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCCC(CC1)NC(=O)C2CCN(CC2)S(=O)(=O)C3=CC=CC4=CC=CC=C43

> <PUBCHEM_CACTVS_TPSA>
74.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.19771400

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
20  21  8
20  22  8
21  23  8
21  25  8
22  24  8
23  26  8
23  27  8
24  26  8
25  28  8
27  29  8
28  29  8

$$$$