56496752
  -OEChem-05102422342D

 55 58  0     1  0  0  0  0  0999 V2000
    4.5981   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.1160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.6160    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725    0.9453    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    8.9282    0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0561    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725    2.5547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7832   -0.0053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7617   -0.2115    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    1.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082   -0.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067   -0.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    1.3326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    0.6423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287   -1.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5170    1.3353    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5170    2.1647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0099    2.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2215    3.1216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1693   -0.0926    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7626   -0.6249    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    3.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6338   -0.8181    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3683   -0.3393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8895    0.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -0.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.5600    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 14  2  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 22  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  7 43  1  0  0  0  0
  8 27  1  0  0  0  0
  8 29  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 15 18  2  0  0  0  0
 15 21  1  0  0  0  0
 16 17  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 41  1  0  0  0  0
 17 42  1  0  0  0  0
 18 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 24  1  0  0  0  0
 20 25  1  0  0  0  0
 20 27  2  0  0  0  0
 21 44  1  0  0  0  0
 22 26  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
 23 24  2  0  0  0  0
 23 47  1  0  0  0  0
 24 48  1  0  0  0  0
 25 28  2  0  0  0  0
 25 52  1  0  0  0  0
 26 49  1  0  0  0  0
 26 50  1  0  0  0  0
 26 51  1  0  0  0  0
 27 53  1  0  0  0  0
 28 29  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56496752

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
672

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgBwAAAHgQQQAAADQjB2gQ+wZPIEAKoAjV3VHDCgDAxAiAI2D04ZJgIIPLA0dGEIAhglADIyAcUgIAOCAAAAAQCAAAQAAAACAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(1-ethylindolin-6-yl)-1-(3-pyridylsulfonyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1-ethyl-2,3-dihydroindol-6-yl)-1-(3-pyridinylsulfonyl)-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1-ethyl-2,3-dihydroindol-6-yl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-(1-ethyl-2,3-dihydroindol-6-yl)-1-pyridin-3-ylsulfonylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(1-ethyl-2,3-dihydroindol-6-yl)-1-pyridin-3-ylsulfonyl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(1-ethylindolin-6-yl)-1-(3-pyridylsulfonyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H26N4O3S/c1-2-24-11-7-16-5-6-18(14-20(16)24)23-21(26)17-8-12-25(13-9-17)29(27,28)19-4-3-10-22-15-19/h3-6,10,14-15,17H,2,7-9,11-13H2,1H3,(H,23,26)

> <PUBCHEM_IUPAC_INCHIKEY>
CHPVFNGDINMSSO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.9

> <PUBCHEM_EXACT_MASS>
414.17256188

> <PUBCHEM_MOLECULAR_FORMULA>
C21H26N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
414.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCN1CCC2=C1C=C(C=C2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCN1CCC2=C1C=C(C=C2)NC(=O)C3CCN(CC3)S(=O)(=O)C4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
91

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.17256188

> <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>
15  18  8
15  21  8
18  23  8
19  21  8
19  24  8
20  25  8
20  27  8
23  24  8
25  28  8
28  29  8
8  27  8
8  29  8

$$$$