20901876
  -OEChem-05082409382D

 57 60  0     1  0  0  0  0  0999 V2000
    8.9282   -0.0002    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282   -0.8662    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    0.8658    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.1153   -3.4998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725   -1.8050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0561   -1.0002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
   12.4725   -0.1955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561   -1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7832   -2.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.7617   -2.9617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.1898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    2.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    2.4747    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    0.6074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.0828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.3921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    2.0824    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -0.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -0.4752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.3378   -1.5525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0099    0.1137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2215    0.3714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.6198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.8102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561   -1.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.6761   -1.0002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561   -0.3802    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.6338   -3.5684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3683   -3.0896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.8895   -2.3550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6898    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  4 21  2  0  0  0  0
  5 25  2  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 19  1  0  0  0  0
  7 25  1  0  0  0  0
  8 21  1  0  0  0  0
  8 27  1  0  0  0  0
  8 50  1  0  0  0  0
  9 29  1  0  0  0  0
  9 31  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 21  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 14  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
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 16  1  0  0  0  0
 15 24  1  0  0  0  0
 15 41  1  0  0  0  0
 16 17  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 19  2  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 20 44  1  0  0  0  0
 22 23  2  0  0  0  0
 22 45  1  0  0  0  0
 23 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 25 26  1  0  0  0  0
 26 51  1  0  0  0  0
 26 52  1  0  0  0  0
 26 53  1  0  0  0  0
 27 28  1  0  0  0  0
 27 29  2  0  0  0  0
 28 30  2  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 30 31  1  0  0  0  0
 30 56  1  0  0  0  0
 31 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20901876

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
775

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgBwAAAHgQQQAAADSjB2gQ+wZPIEAKoAjV3VHDCgDAxEiAI2Dk4dJgIYPLAkZGUIAhglgDIyAcUgIAOAAQAgAACAAAACAEAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-acetyl-2-methyl-indolin-5-yl)sulfonyl-N-(3-pyridyl)piperidine-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-(3-pyridinyl)-4-piperidinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-<I>N</I>-pyridin-3-ylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-pyridin-3-ylpiperidine-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[(1-ethanoyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-pyridin-3-yl-piperidine-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1-acetyl-2-methyl-indolin-5-yl)sulfonyl-N-(3-pyridyl)isonipecotamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H26N4O4S/c1-15-12-18-13-20(5-6-21(18)26(15)16(2)27)31(29,30)25-10-7-17(8-11-25)22(28)24-19-4-3-9-23-14-19/h3-6,9,13-15,17H,7-8,10-12H2,1-2H3,(H,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
XKFMWRANYMCEFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
442.16747650

> <PUBCHEM_MOLECULAR_FORMULA>
C22H26N4O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
442.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=C(N1C(=O)C)C=CC(=C2)S(=O)(=O)N3CCC(CC3)C(=O)NC4=CN=CC=C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=C(N1C(=O)C)C=CC(=C2)S(=O)(=O)N3CCC(CC3)C(=O)NC4=CN=CC=C4

> <PUBCHEM_CACTVS_TPSA>
108

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
442.16747650

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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  24  3
17  19  8
17  20  8
18  20  8
18  22  8
19  23  8
22  23  8
27  28  8
27  29  8
28  30  8
30  31  8
9  29  8
9  31  8

$$$$