3240712
  -OEChem-05052402142D

 41 43  0     1  0  0  0  0  0999 V2000
    2.0000   -1.7752    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    8.4760    3.3592    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.2369   -1.0188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -2.7752    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3387    0.0190    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8896    4.1692    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0624    2.5492    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -3.5799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.6660    2.7728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -1.9704    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3543   -1.3841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -2.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2515   -0.3894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.7752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0616    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9588    1.1917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9744   -0.2113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7688    1.7781    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7844    0.3751    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.6816    1.3698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2860    3.9456    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6252   -1.9418    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9506   -1.2142    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -4.1692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.1552    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6307   -0.8889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.5852    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3928    1.4449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0381   -0.8280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3504    0.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1838    1.7334    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1000    3.0260    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6496    3.4434    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7883    4.3091    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9225    4.4478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 10  1  0  0  0  0
  3 32  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 29  1  0  0  0  0
  9 23  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 13 17  1  0  0  0  0
 15 19  2  0  0  0  0
 15 30  1  0  0  0  0
 16 18  1  0  0  0  0
 17 20  2  0  0  0  0
 17 31  1  0  0  0  0
 18 21  2  0  0  0  0
 18 22  1  0  0  0  0
 19 20  1  0  0  0  0
 20 33  1  0  0  0  0
 21 23  1  0  0  0  0
 21 34  1  0  0  0  0
 22 24  2  0  0  0  0
 22 35  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 26 39  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3240712

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
679

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHgRQSAABrEyBmACywILAAgKIAqVSUHKCAAAlAgQIiAFAbOgKJjbAlZGEcQhm9AHY25edyeCegAAgUAACAAAAAECgAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-[2-(5-bromo-3-hydroxy-2-oxo-indolin-3-yl)acetyl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)-1-oxoethyl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-[2-(5-bromo-3-hydroxy-2-oxo-1<I>H</I>-indol-3-yl)acetyl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[3-[2-(5-bromo-3-hydroxy-2-oxo-1H-indol-3-yl)acetyl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-[2-(5-bromanyl-3-oxidanyl-2-oxidanylidene-1H-indol-3-yl)ethanoyl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[3-[2-(5-bromo-3-hydroxy-2-keto-indolin-3-yl)acetyl]phenyl]methanesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H15BrN2O5S/c1-26(24,25)20-12-4-2-3-10(7-12)15(21)9-17(23)13-8-11(18)5-6-14(13)19-16(17)22/h2-8,20,23H,9H2,1H3,(H,19,22)

> <PUBCHEM_IUPAC_INCHIKEY>
FMQNSKIFSUTJII-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.6

> <PUBCHEM_EXACT_MASS>
437.98851

> <PUBCHEM_MOLECULAR_FORMULA>
C17H15BrN2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
439.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)NC1=CC=CC(=C1)C(=O)CC2(C3=C(C=CC(=C3)Br)NC2=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)NC1=CC=CC(=C1)C(=O)CC2(C3=C(C=CC(=C3)Br)NC2=O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
437.98851

> <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>
11  13  8
11  15  8
13  17  8
15  19  8
17  20  8
18  21  8
18  22  8
19  20  8
21  23  8
22  24  8
23  25  8
24  25  8
10  3  3

$$$$