57400303
  -OEChem-05042419232D

 56 58  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
   14.1906   -1.3608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1906    0.3713    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
    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
    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
    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
   13.6906   -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
    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
    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
    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
   14.8106   -1.3608    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  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2 19  2  0  0  0  0
  5 28  1  0  0  0  0
  5 56  1  0  0  0  0
  6 28  2  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 19  1  0  0  0  0
  8 47  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 19  1  0  0  0  0
  9 29  1  0  0  0  0
 10 15  1  0  0  0  0
 10 16  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 14  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
 15 17  1  0  0  0  0
 15 39  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  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
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 20 21  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 21 50  1  0  0  0  0
 21 51  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 25  1  0  0  0  0
 23 52  1  0  0  0  0
 24 26  2  0  0  0  0
 24 53  1  0  0  0  0
 25 27  2  0  0  0  0
 25 54  1  0  0  0  0
 26 27  1  0  0  0  0
 26 55  1  0  0  0  0
 27 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57400303

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
636

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8QAAABgAAAAABAAAAHgQQSAAADSjB2AQwCYLAAgKIAiHSGHBCABAkAAAIiJkICMgIJjKAlRCEcQAk1gGImYecyCCOEAAAAAAAAAAgAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[[4-(cycloheptylcarbamoyl)-1-piperidyl]sulfonyl]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[4-[(cycloheptylamino)-oxomethyl]-1-piperidinyl]sulfonyl]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-[4-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid

> <PUBCHEM_IUPAC_NAME>
4-[4-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-[4-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonylbenzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(cycloheptylcarbamoyl)piperidino]sulfonylbenzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H28N2O5S/c23-19(21-17-5-3-1-2-4-6-17)15-11-13-22(14-12-15)28(26,27)18-9-7-16(8-10-18)20(24)25/h7-10,15,17H,1-6,11-14H2,(H,21,23)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
KXONWOKRKISOPM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.7

> <PUBCHEM_EXACT_MASS>
408.17189317

> <PUBCHEM_MOLECULAR_FORMULA>
C20H28N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
408.5

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

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

> <PUBCHEM_CACTVS_TPSA>
112

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
408.17189317

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
22  23  8
22  24  8
23  25  8
24  26  8
25  27  8
26  27  8

$$$$