44825289
  -OEChem-04262407472D

 46 49  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
    2.0000    1.9470    0.0000 O   0  5  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
    2.8660    2.4470    0.0000 N   0  3  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
   10.6603   -3.0530    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
    5.4641    1.9470    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
    3.7320    0.9470    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    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
   10.6603   -3.6730    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
    6.0010    2.2570    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
    3.1951    0.6370    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
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  7  1  0  0  0  0
  1 15  1  0  0  0  0
  4 25  2  0  0  0  0
  5 10  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  9 20  1  0  0  0  0
  9 25  1  0  0  0  0
  9 44  1  0  0  0  0
 10 28  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 14  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 23  2  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 18 37  1  0  0  0  0
 19 22  2  0  0  0  0
 19 38  1  0  0  0  0
 20 22  1  0  0  0  0
 21 25  1  0  0  0  0
 21 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 26  1  0  0  0  0
 23 42  1  0  0  0  0
 24 27  2  0  0  0  0
 24 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 45  1  0  0  0  0
 27 28  1  0  0  0  0
 27 46  1  0  0  0  0
M  CHG  2   5  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
44825289

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
703

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBQAAAHgQUQAAADAjB2AQwwYPQQAKJAiVSU3DCABAhAgAoiBkIZIoIYDLAlZGUIAhglADIyAcciICOAASAgAACAAAACQEAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H18N4O5S/c23-18-12-13-11-16(5-6-17(13)19-18)28(26,27)21-9-7-20(8-10-21)14-1-3-15(4-2-14)22(24)25/h1-6,11H,7-10,12H2,(H,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
QPIYEMDFUZGJBH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.3

> <PUBCHEM_EXACT_MASS>
402.09979086

> <PUBCHEM_MOLECULAR_FORMULA>
C18H18N4O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
402.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=CC=C(C=C2)[N+](=O)[O-])S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C4

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.09979086

> <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>
15  18  8
15  19  8
16  23  8
16  24  8
17  18  8
17  20  8
19  22  8
20  22  8
23  26  8
24  27  8
26  28  8
27  28  8

$$$$