1402397
  -OEChem-05052412312D

 57 61  0     0  0  0  0  0  0999 V2000
    6.3301   -5.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0000    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    2.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -0.0347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.5208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.4792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    1.0250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.9750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    2.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -0.6546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    1.8329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    0.1671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2  6  2  0  0  0  0
  2  7  2  0  0  0  0
  2 10  1  0  0  0  0
  2 29  1  0  0  0  0
  3 22  1  0  0  0  0
  4 18  2  0  0  0  0
  5 20  2  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 15  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 45  1  0  0  0  0
 11 13  1  0  0  0  0
 11 37  1  0  0  0  0
 11 38  1  0  0  0  0
 12 14  1  0  0  0  0
 12 39  1  0  0  0  0
 12 40  1  0  0  0  0
 13 41  1  0  0  0  0
 13 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  2  0  0  0  0
 17 20  1  0  0  0  0
 18 19  1  0  0  0  0
 19 21  1  0  0  0  0
 19 24  2  0  0  0  0
 20 21  1  0  0  0  0
 21 25  2  0  0  0  0
 22 26  2  0  0  0  0
 23 27  1  0  0  0  0
 23 46  1  0  0  0  0
 24 28  1  0  0  0  0
 24 47  1  0  0  0  0
 25 30  1  0  0  0  0
 25 48  1  0  0  0  0
 26 31  1  0  0  0  0
 26 49  1  0  0  0  0
 27 31  2  0  0  0  0
 27 50  1  0  0  0  0
 28 30  2  0  0  0  0
 28 51  1  0  0  0  0
 29 32  2  0  0  0  0
 29 33  1  0  0  0  0
 30 52  1  0  0  0  0
 31 53  1  0  0  0  0
 32 34  1  0  0  0  0
 32 54  1  0  0  0  0
 33 35  2  0  0  0  0
 33 55  1  0  0  0  0
 34 36  2  0  0  0  0
 34 56  1  0  0  0  0
 35 36  1  0  0  0  0
 35 57  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1402397

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
984

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQBAEAAAAAAAAAAAAAAAAAAAAAA8YMECAAAAAACBUAAAHwRQQAABrAzB2AwwwYNAAAKIAqRSQHDCABAlAgQIiBmIZOgIYDLAlbGUIQhggADIy9cZiYCOgAEAAAAQAAAAAgAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-bromo-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dioxo-2-naphthyl]benzenesulfonamide

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-bromo-<I>N</I>-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
4-bromo-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]-1,4-dioxonaphthalen-2-yl]benzenesulfonamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-bromo-N-[3-[4-(2-fluorophenyl)piperazino]-1,4-diketo-2-naphthyl]benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C26H21BrFN3O4S/c27-17-9-11-18(12-10-17)36(34,35)29-23-24(26(33)20-6-2-1-5-19(20)25(23)32)31-15-13-30(14-16-31)22-8-4-3-7-21(22)28/h1-12,29H,13-16H2

> <PUBCHEM_IUPAC_INCHIKEY>
HVSWTGMQJOOBHH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.9

> <PUBCHEM_EXACT_MASS>
569.04202

> <PUBCHEM_MOLECULAR_FORMULA>
C26H21BrFN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
570.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C2=CC=CC=C2F)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=C(C=C5)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C2=CC=CC=C2F)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=C(C=C5)Br

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
569.04202

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
36

> <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  22  8
16  23  8
19  21  8
19  24  8
21  25  8
22  26  8
23  27  8
24  28  8
25  30  8
26  31  8
27  31  8
28  30  8
29  32  8
29  33  8
32  34  8
33  35  8
34  36  8
35  36  8

$$$$