10047086
  -OEChem-05062413282D

 46 49  0     1  0  0  0  0  0999 V2000
    5.9209    1.0994    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.8714    0.7887    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9704    1.4101    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2619   -3.5074    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2316    2.0499    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8529    3.9510    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -4.3122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3211   -1.0079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.2101    2.2561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5637    2.7942    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5208    3.2066    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8744    3.7447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6783   -2.7027    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.6103    0.1489    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1636    4.9015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9889   -1.7522    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2781   -0.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2619   -3.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6318   -0.0573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9674   -1.5460    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.5074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0074    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2306    1.6365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8239    2.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0168    3.0862    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1812    2.3063    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0677    2.9146    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.9033    3.6946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8538    4.3644    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2606    3.8321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2908   -2.6065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7529    4.7089    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3562    5.4908    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5742    5.0941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8848   -0.4676    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2177    0.4041    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3815   -2.0074    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8709   -4.9015    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.1274    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6974    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -4.3174    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  5  1  0  0  0  0
  1 14  1  0  0  0  0
  4 20  2  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  7 18  1  0  0  0  0
  7 20  1  0  0  0  0
  7 42  1  0  0  0  0
  8 17  2  0  0  0  0
  8 21  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  1  0  0  0  0
 13 17  1  0  0  0  0
 13 20  1  0  0  0  0
 13 35  1  0  0  0  0
 14 19  1  0  0  0  0
 14 21  2  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 18  1  0  0  0  0
 16 23  2  0  0  0  0
 17 22  1  0  0  0  0
 18 24  2  0  0  0  0
 19 22  2  0  0  0  0
 19 39  1  0  0  0  0
 21 40  1  0  0  0  0
 22 41  1  0  0  0  0
 23 25  1  0  0  0  0
 23 43  1  0  0  0  0
 24 26  1  0  0  0  0
 24 44  1  0  0  0  0
 25 26  2  0  0  0  0
 25 45  1  0  0  0  0
 26 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10047086

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
627

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8WIAAAAAAAFgBwAAAHgQQQAAADQjB3gQ+wZPIEAKoAzV3VHDCgDAxAiAI2D04ZJgIYPrA1ZGUIAhglADIyAcciMCOgAAAAAACAAAAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-[5-(4-methylpiperazin-1-yl)sulfonyl-2-pyridyl]indolin-2-one

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-[5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-yl]-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_NAME>
3-[5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-yl]-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-[5-(4-methylpiperazin-1-yl)sulfonylpyridin-2-yl]-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-[5-(4-methylpiperazino)sulfonyl-2-pyridyl]oxindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H20N4O3S/c1-21-8-10-22(11-9-21)26(24,25)13-6-7-16(19-12-13)17-14-4-2-3-5-15(14)20-18(17)23/h2-7,12,17H,8-11H2,1H3,(H,20,23)

> <PUBCHEM_IUPAC_INCHIKEY>
DUQYHZZHWASZOG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.4

> <PUBCHEM_EXACT_MASS>
372.12561169

> <PUBCHEM_MOLECULAR_FORMULA>
C18H20N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
372.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CN1CCN(CC1)S(=O)(=O)C2=CN=C(C=C2)C3C4=CC=CC=C4NC3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CN1CCN(CC1)S(=O)(=O)C2=CN=C(C=C2)C3C4=CC=CC=C4NC3=O

> <PUBCHEM_CACTVS_TPSA>
91

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
372.12561169

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
13  17  3
14  19  8
14  21  8
16  18  8
16  23  8
17  22  8
18  24  8
19  22  8
23  25  8
24  26  8
25  26  8
8  17  8
8  21  8

$$$$