20969430
  -OEChem-05052412172D

 49 52  0     0  0  0  0  0  0999 V2000
    8.9282   -1.0530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282   -1.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282   -0.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561   -2.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725   -2.8577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725   -1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0561   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.5279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.5279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -1.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0099   -0.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2215   -0.6813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6651   -3.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.4840    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4101    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 13  1  0  0  0  0
  4 23  2  0  0  0  0
  5 27  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 44  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  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 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 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 20  2  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 37  1  0  0  0  0
 17 22  2  0  0  0  0
 17 38  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 39  1  0  0  0  0
 19 40  1  0  0  0  0
 20 24  1  0  0  0  0
 20 41  1  0  0  0  0
 21 25  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 24 26  2  0  0  0  0
 24 45  1  0  0  0  0
 25 26  1  0  0  0  0
 25 46  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
 28 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20969430

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
704

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBQAAAHgQQQAAADAzB2AQywYPAAAKIAqVSUHDCABAlAgAIiBkIZMgIYDLAlZGUIQhglADIyYcciYCeCAQAgAACAAAQCAEAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[4-(4-acetylphenyl)piperazin-1-yl]sulfonylindolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_NAME>
5-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-[4-(4-ethanoylphenyl)piperazin-1-yl]sulfonyl-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[4-(4-acetylphenyl)piperazino]sulfonyloxindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H21N3O4S/c1-14(24)15-2-4-17(5-3-15)22-8-10-23(11-9-22)28(26,27)18-6-7-19-16(12-18)13-20(25)21-19/h2-7,12H,8-11,13H2,1H3,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
IOWHNNUEAIMNRP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
399.12527733

> <PUBCHEM_MOLECULAR_FORMULA>
C20H21N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
399.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C4

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
399.12527733

> <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>
13  16  8
13  17  8
14  20  8
14  21  8
15  16  8
15  18  8
17  22  8
18  22  8
20  24  8
21  25  8
24  26  8
25  26  8

$$$$