44825308
  -OEChem-05092419092D

 48 51  0     0  0  0  0  0  0999 V2000
    9.4651   -0.5530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651   -1.4190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9651    0.3131    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5930   -1.5530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    2.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.0530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0094   -2.3577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0094   -0.7482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5930   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    0.8394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.5296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.0279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.9220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565    0.0547    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -0.6356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5468   -0.4390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584   -0.1813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.3270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020   -2.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8015    3.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0044    3.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.7570    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  1  0  0  0  0
  5 48  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 18  1  0  0  0  0
  8 23  1  0  0  0  0
  8 43  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  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 36  1  0  0  0  0
 17 22  2  0  0  0  0
 17 37  1  0  0  0  0
 18 22  1  0  0  0  0
 19 23  1  0  0  0  0
 19 38  1  0  0  0  0
 19 39  1  0  0  0  0
 20 24  1  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 41  1  0  0  0  0
 22 42  1  0  0  0  0
 24 26  2  0  0  0  0
 24 44  1  0  0  0  0
 25 26  1  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 27 46  1  0  0  0  0
 27 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
44825308

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
634

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBQAAAHgQQSAAADAjh2AYwwYPAAgKIAiVSUHDCABAhAgAIiBkIbIgIdjLAlZGUcAhk1AHI2Aec2KOOCAQAgAACAAAQCAEAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H21N3O4S/c23-13-14-1-3-16(4-2-14)21-7-9-22(10-8-21)27(25,26)17-5-6-18-15(11-17)12-19(24)20-18/h1-6,11,23H,7-10,12-13H2,(H,20,24)

> <PUBCHEM_IUPAC_INCHIKEY>
XHLPQABRSQUNNF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.6

> <PUBCHEM_EXACT_MASS>
387.12527733

> <PUBCHEM_MOLECULAR_FORMULA>
C19H21N3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
387.5

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

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

> <PUBCHEM_CACTVS_TPSA>
98.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
387.12527733

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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

$$$$