70679957
  -OEChem-04252410342D

 55 58  0     1  0  0  0  0  0999 V2000
    4.9889    0.0904    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    2.7117    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.9394    0.4011    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0384   -0.2203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    3.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.7619    1.7117    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783    1.0409    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    6.7619    2.7117    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619    1.8456    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.6783    2.6504    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2996   -0.8601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -1.6044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -1.0663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7619    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9424   -2.5549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5888   -2.0169    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9209   -2.7612    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2619    3.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619    1.8456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2619    3.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316   -3.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7619    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619    2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5436    1.2934    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2156    2.9596    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4272    3.2173    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1542    1.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8445    1.6336    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.2257    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4519    3.2486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6556    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.0356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0251   -1.4766    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6922   -0.6049    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5284   -3.0164    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1954   -2.1447    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    1.3087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9519    4.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719    1.3087    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.5719    4.1146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6423   -3.9043    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4242   -4.3010    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8209   -3.5191    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619    2.0917    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3819    2.7117    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7619    3.3317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  7  1  0  0  0  0
  1 16  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
  9 32  1  0  0  0  0
 10 11  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  1  0  0  0  0
 14 37  1  0  0  0  0
 15 18  1  0  0  0  0
 15 38  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  2  0  0  0  0
 17 40  1  0  0  0  0
 18 41  1  0  0  0  0
 19 22  1  0  0  0  0
 19 42  1  0  0  0  0
 20 23  2  0  0  0  0
 20 43  1  0  0  0  0
 21 25  2  0  0  0  0
 21 26  1  0  0  0  0
 22 24  2  0  0  0  0
 22 44  1  0  0  0  0
 23 24  1  0  0  0  0
 23 45  1  0  0  0  0
 24 29  1  0  0  0  0
 25 27  1  0  0  0  0
 25 46  1  0  0  0  0
 26 28  2  0  0  0  0
 26 47  1  0  0  0  0
 27 30  2  0  0  0  0
 27 48  1  0  0  0  0
 28 30  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
 30 31  1  0  0  0  0
 31 53  1  0  0  0  0
 31 54  1  0  0  0  0
 31 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70679957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
802

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABgAAAAAAAAAAAAAAAAAWAAAAAwYMAAAAAAAFgBUAAAHAQQQAAADCjBWAQywYJAAAKAAiRCQHDCABAhAgAIiJgIZIgIYCLAkZGUIAhgkADIyAcQgIAOEAAAAAACAAAgAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-methyl-N-[[1-(p-tolylsulfonyl)indolin-2-yl]methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-methyl-N-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-methyl-<I>N</I>-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-methyl-N-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-methyl-N-[[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-methyl-N-[(1-tosylindolin-2-yl)methyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H24N2O4S2/c1-17-7-11-21(12-8-17)30(26,27)24-16-20-15-19-5-3-4-6-23(19)25(20)31(28,29)22-13-9-18(2)10-14-22/h3-14,20,24H,15-16H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
PJNUOFUIRDUUJO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
456.11774960

> <PUBCHEM_MOLECULAR_FORMULA>
C23H24N2O4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
456.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCC2CC3=CC=CC=C3N2S(=O)(=O)C4=CC=C(C=C4)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)S(=O)(=O)NCC2CC3=CC=CC=C3N2S(=O)(=O)C4=CC=C(C=C4)C

> <PUBCHEM_CACTVS_TPSA>
100

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
456.11774960

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
11  12  8
11  14  8
12  15  8
14  17  8
15  18  8
16  19  8
16  20  8
17  18  8
19  22  8
20  23  8
21  25  8
21  26  8
22  24  8
23  24  8
25  27  8
26  28  8
27  30  8
28  30  8
9  13  3

$$$$