44825297
  -OEChem-04192403272D

 45 48  0     0  0  0  0  0  0999 V2000
    8.5991   -0.5530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0991   -1.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0991    0.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.7270   -1.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434   -2.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1434   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7270   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3437    0.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9451    1.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685   -1.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656   -1.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2656    1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4685    1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    0.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6808   -0.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8924   -0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -3.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720    2.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3360   -2.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.6370    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 26  1  0  0  0  0
  5 45  1  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 17  1  0  0  0  0
  8 23  1  0  0  0  0
  8 42  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 16  2  0  0  0  0
 13 18  1  0  0  0  0
 14 21  2  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  2  0  0  0  0
 15 19  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 36  1  0  0  0  0
 19 23  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  1  0  0  0  0
 21 40  1  0  0  0  0
 22 25  2  0  0  0  0
 22 41  1  0  0  0  0
 24 26  2  0  0  0  0
 24 43  1  0  0  0  0
 25 26  1  0  0  0  0
 25 44  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44825297

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
619

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBQAAAHgQQSAAADAzB2AQwx4PAAgKIAiVSUHDCABAhIgAIiBkObIgIZjLClZOUcAhk1BHI2Ae8yICOAEQAgAACAAAAiAEAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H19N3O4S/c22-15-3-1-14(2-4-15)20-7-9-21(10-8-20)26(24,25)16-5-6-17-13(11-16)12-18(23)19-17/h1-6,11,22H,7-10,12H2,(H,19,23)

> <PUBCHEM_IUPAC_INCHIKEY>
YCOCADXVPASJAM-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
373.10962727

> <PUBCHEM_MOLECULAR_FORMULA>
C18H19N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
373.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=CC=C(C=C2)O)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=CC=C(C=C2)O)S(=O)(=O)C3=CC4=C(C=C3)NC(=O)C4

> <PUBCHEM_CACTVS_TPSA>
98.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
373.10962727

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

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

$$$$