36649951
  -OEChem-05132405012D

 49 52  0     0  0  0  0  0  0999 V2000
    8.9282   -3.0530    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0530    0.0000 S   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
    8.4282   -1.9190    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  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
    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
    5.4641    1.9470    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
   13.0561   -2.0530    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    0.9470    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
    2.8660    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.4470    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
   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
    6.0010    2.2570    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
   12.6651   -3.4470    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
    3.1951    0.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    3.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    3.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  7  1  0  0  0  0
  2 14  1  0  0  0  0
  5 24  2  0  0  0  0
  6 28  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 15  1  0  0  0  0
  9 19  1  0  0  0  0
  9 24  1  0  0  0  0
  9 44  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 13  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 36  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  2  0  0  0  0
 16 19  1  0  0  0  0
 16 20  1  0  0  0  0
 17 38  1  0  0  0  0
 18 21  1  0  0  0  0
 19 21  2  0  0  0  0
 20 24  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  1  0  0  0  0
 22 42  1  0  0  0  0
 23 26  2  0  0  0  0
 23 43  1  0  0  0  0
 25 27  2  0  0  0  0
 25 45  1  0  0  0  0
 26 27  1  0  0  0  0
 26 46  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 47  1  0  0  0  0
 29 48  1  0  0  0  0
 29 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
36649951

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
739

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABEAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBQAAAHgYQQAAADA7B2CQywYPAAAKIAqVSUHDCABAlBwAIiBkIZsgIYDLBl5GUIQhglADIyYcciYCeDAQAgAICAIAYCAEABAQBAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-indolin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-[[4-(4-acetylphenyl)-1-piperazinyl]sulfonyl]-6-chloro-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-1,3-dihydroindol-2-one

> <PUBCHEM_IUPAC_NAME>
5-[4-(4-acetylphenyl)piperazin-1-yl]sulfonyl-6-chloro-1,3-dihydroindol-2-one

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-[4-(4-acetylphenyl)piperazino]sulfonyl-6-chloro-oxindole

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H20ClN3O4S/c1-13(25)14-2-4-16(5-3-14)23-6-8-24(9-7-23)29(27,28)19-10-15-11-20(26)22-18(15)12-17(19)21/h2-5,10,12H,6-9,11H2,1H3,(H,22,26)

> <PUBCHEM_IUPAC_INCHIKEY>
VLLUKRPQSNNZJT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
433.0863050

> <PUBCHEM_MOLECULAR_FORMULA>
C20H20ClN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
433.9

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=C(C=C4C(=C3)CC(=O)N4)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=CC=C(C=C1)N2CCN(CC2)S(=O)(=O)C3=C(C=C4C(=C3)CC(=O)N4)Cl

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
433.0863050

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
14  17  8
14  18  8
15  22  8
15  23  8
16  17  8
16  19  8
18  21  8
19  21  8
22  25  8
23  26  8
25  27  8
26  27  8

$$$$