3830167
  -OEChem-05092411152D

 45 48  0     0  0  0  0  0  0999 V2000
    3.5827   -4.1012    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -0.1012    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    3.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5827   -0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5827   -0.1012    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    2.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    0.8988    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    3.8933    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    2.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.2352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    2.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    2.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.8988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808    1.3988    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    2.9334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0747    0.8641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -1.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    2.4196    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.9808    1.3780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -1.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7166   -2.6012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827   -3.1012    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0982    3.8933    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5430    4.5099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1675    2.1276    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    1.9551    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6916    4.6909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9336    4.3534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4984    3.5996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5851    2.7744    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0457    1.2088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675    3.5534    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0675    0.2442    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    2.7317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5165    1.0659    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -1.2912    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9856   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1797   -2.9112    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  8  1  0  0  0  0
  2 21  1  0  0  0  0
  3 15  2  0  0  0  0
  4 17  2  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 37  1  0  0  0  0
  9 11  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 12  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 17 18  1  0  0  0  0
 18 20  2  0  0  0  0
 19 22  1  0  0  0  0
 19 38  1  0  0  0  0
 20 23  1  0  0  0  0
 20 39  1  0  0  0  0
 21 24  2  0  0  0  0
 21 25  1  0  0  0  0
 22 23  2  0  0  0  0
 22 40  1  0  0  0  0
 23 41  1  0  0  0  0
 24 26  1  0  0  0  0
 24 42  1  0  0  0  0
 25 27  2  0  0  0  0
 25 43  1  0  0  0  0
 26 28  2  0  0  0  0
 26 44  1  0  0  0  0
 27 28  1  0  0  0  0
 27 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
3830167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
775

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAEAAAAAAAAAAAAAAAAWAAAAAwYIAAAAAAAACBQAAAHgRQQAABrAzB2AQwAYNAAAKIAqRSQHBCABAkAAQIiBmIAOgIIDKAlTGEIQAggACIi9cZiYCOgAEAAAAQAAAAAgAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-bromo-N-(1,4-dioxo-3-pyrrolidin-1-yl-2-naphthyl)benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
4-bromo-N-[1,4-dioxo-3-(1-pyrrolidinyl)-2-naphthalenyl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-bromo-<I>N</I>-(1,4-dioxo-3-pyrrolidin-1-ylnaphthalen-2-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-bromo-N-(1,4-dioxo-3-pyrrolidin-1-ylnaphthalen-2-yl)benzenesulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1,4-bis(oxidanylidene)-3-pyrrolidin-1-yl-naphthalen-2-yl]-4-bromanyl-benzenesulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-bromo-N-(1,4-diketo-3-pyrrolidino-2-naphthyl)benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H17BrN2O4S/c21-13-7-9-14(10-8-13)28(26,27)22-17-18(23-11-3-4-12-23)20(25)16-6-2-1-5-15(16)19(17)24/h1-2,5-10,22H,3-4,11-12H2

> <PUBCHEM_IUPAC_INCHIKEY>
ZIYJXKAYHRCHFE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
460.00924

> <PUBCHEM_MOLECULAR_FORMULA>
C20H17BrN2O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
461.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CCN(C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(C=C4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CCN(C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(C=C4)Br

> <PUBCHEM_CACTVS_TPSA>
91.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
460.00924

> <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>
16  18  8
16  19  8
18  20  8
19  22  8
20  23  8
21  24  8
21  25  8
22  23  8
24  26  8
25  27  8
26  28  8
27  28  8

$$$$