44825310
  -OEChem-05032417472D

 47 50  0     0  0  0  0  0  0999 V2000
    9.4651   -1.0530    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9651   -1.9190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.9651   -0.1869    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.5930   -2.0530    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.9470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    3.4470    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -0.5530    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.4470    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.0094   -2.8577    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -2.5530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0094   -1.2482    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5930   -2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    0.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    2.4470    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2097    0.3394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8112    1.0296    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346   -1.5279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316   -1.5279    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1316    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3346    1.4220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2565   -0.4453    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6550   -1.1356    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.4330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.8630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5468   -0.9390    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7584   -0.6813    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -3.6730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.2020   -3.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.0670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.2570    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  7  1  0  0  0  0
  1 14  1  0  0  0  0
  4 24  2  0  0  0  0
  5 28  1  0  0  0  0
  5 47  1  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 29  1  0  0  0  0
 10 30  1  0  0  0  0
 11 13  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 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 22  2  0  0  0  0
 15 23  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 17 37  1  0  0  0  0
 18 21  2  0  0  0  0
 18 38  1  0  0  0  0
 19 21  1  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
M  END
> <PUBCHEM_COMPOUND_CID>
44825310

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
706

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgBQAAAHgQQSAAADAjB2AQwyYPAAgKIAiXSWHDCABAlAgAIiBkIbMgIZjLAlZGUcQhk1AHI2Yec2aOeCAQAgAACAAAQCAEAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H19N3O5S/c23-18-12-14-11-16(5-6-17(14)20-18)28(26,27)22-9-7-21(8-10-22)15-3-1-13(2-4-15)19(24)25/h1-6,11H,7-10,12H2,(H,20,23)(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
NRZVUWFRIGMPJL-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1

> <PUBCHEM_EXACT_MASS>
401.10454189

> <PUBCHEM_MOLECULAR_FORMULA>
C19H19N3O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
401.4

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

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

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
401.10454189

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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

$$$$