44825290
  -OEChem-04262402112D

 45 48  0     0  0  0  0  0  0999 V2000
    8.9282   -0.8030    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282   -1.6690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    0.0631    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0561   -1.8030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.3030    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725   -2.6077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.1970    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725   -0.9982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0561   -1.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    0.5894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    1.2796    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -1.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -1.2779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947    1.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976    1.6720    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -0.1953    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.8856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.6130    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.0099   -0.6890    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2215   -0.4313    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.0770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6651   -3.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.3170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.8870    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 13  1  0  0  0  0
  4 23  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 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8 27  3  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 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 36  1  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 37  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 40  1  0  0  0  0
 21 24  1  0  0  0  0
 21 41  1  0  0  0  0
 22 25  2  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
M  END
> <PUBCHEM_COMPOUND_CID>
44825290

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
709

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBQAAAHgQQQAAADAjB2AQwwYPAAAKYBiVSUHDiABAhAgAIiBkIZIgI4DLAlZGUIAhglADIyA8ciICOCAQAgAACAAAQCAEAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-[4-(2-oxoindolin-5-yl)sulfonylpiperazin-1-yl]benzonitrile

> <PUBCHEM_IUPAC_CAS_NAME>
4-[4-[(2-oxo-1,3-dihydroindol-5-yl)sulfonyl]-1-piperazinyl]benzonitrile

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[4-(2-ketoindolin-5-yl)sulfonylpiperazino]benzonitrile

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H18N4O3S/c20-13-14-1-3-16(4-2-14)22-7-9-23(10-8-22)27(25,26)17-5-6-18-15(11-17)12-19(24)21-18/h1-6,11H,7-10,12H2,(H,21,24)

> <PUBCHEM_IUPAC_INCHIKEY>
RWLFRGGGNLMHEH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.2

> <PUBCHEM_EXACT_MASS>
382.10996162

> <PUBCHEM_MOLECULAR_FORMULA>
C19H18N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
382.4

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

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

> <PUBCHEM_CACTVS_TPSA>
102

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
382.10996162

> <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  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

$$$$