9535379
  -OEChem-04262416282D

 39 41  0     0  0  0  0  0  0999 V2000
    6.3301   -0.3030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301   -1.1690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8301    0.5631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580   -1.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -2.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -0.4982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.0894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    1.7796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996   -0.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966   -0.7779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9966    2.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1996    2.1720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215    0.3047    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.3856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -2.1130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4118   -0.1890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6234    0.0687    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0670   -2.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    1.7340    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.8870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.6601    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 16  2  0  0  0  0
  5 21  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 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 21  1  0  0  0  0
  8 36  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 12  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
 13 15  2  0  0  0  0
 13 18  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 19  1  0  0  0  0
 15 31  1  0  0  0  0
 16 22  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 21  1  0  0  0  0
 19 33  1  0  0  0  0
 19 34  1  0  0  0  0
 20 35  1  0  0  0  0
 22 37  1  0  0  0  0
 22 38  1  0  0  0  0
 22 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9535379

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
563

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzOABAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAFgBAAAAHgQQQAAADAjB2AQywYPAAAKIAiVSUHDCABAhAgAIiBkIZIgIYDLAlZGUIAhglgDIyAcciICOAAQAgAACAAAACAEAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-(4-acetylpiperazin-1-yl)sulfonylindolin-2-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-(4-acetylpiperazin-1-yl)sulfonyl-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_NAME>
5-(4-acetylpiperazin-1-yl)sulfonyl-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-(4-ethanoylpiperazin-1-yl)sulfonyl-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-(4-acetylpiperazino)sulfonyloxindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C14H17N3O4S/c1-10(18)16-4-6-17(7-5-16)22(20,21)12-2-3-13-11(8-12)9-14(19)15-13/h2-3,8H,4-7,9H2,1H3,(H,15,19)

> <PUBCHEM_IUPAC_INCHIKEY>
SDHJJTRQLAAMTF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
-0.8

> <PUBCHEM_EXACT_MASS>
323.09397721

> <PUBCHEM_MOLECULAR_FORMULA>
C14H17N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
323.37

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)NC(=O)C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)N1CCN(CC1)S(=O)(=O)C2=CC3=C(C=C2)NC(=O)C3

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
323.09397721

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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  15  8
13  18  8
14  15  8
14  17  8
17  20  8
18  20  8

$$$$