1423426
  -OEChem-05082422072D

 61 65  0     0  0  0  0  0  0999 V2000
    7.1962   -5.7500    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.1962   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.1962   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882    1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6882   -0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942   -0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.1423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    2.8326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    0.2751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7287    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9316    3.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.3577    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.6674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810    1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6810   -1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300    1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1300   -0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 34  1  0  0  0  0
  2  5  2  0  0  0  0
  2  6  2  0  0  0  0
  2  9  1  0  0  0  0
  2 26  1  0  0  0  0
  3 16  2  0  0  0  0
  4 19  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 17  1  0  0  0  0
  9 15  1  0  0  0  0
  9 47  1  0  0  0  0
 10 12  1  0  0  0  0
 10 38  1  0  0  0  0
 10 39  1  0  0  0  0
 11 13  1  0  0  0  0
 11 40  1  0  0  0  0
 11 41  1  0  0  0  0
 12 42  1  0  0  0  0
 12 43  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 17 22  2  3  0  0  0
 17 46  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 20 23  2  0  0  0  0
 21 24  1  0  0  0  0
 21 48  1  0  0  0  0
 22 27  1  0  0  0  0
 22 49  1  0  0  0  0
 23 25  1  0  0  0  0
 23 50  1  0  0  0  0
 24 25  2  0  0  0  0
 24 51  1  0  0  0  0
 25 52  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  1  0  0  0  0
 27 30  2  0  0  0  0
 27 31  1  0  0  0  0
 28 32  1  0  0  0  0
 28 53  1  0  0  0  0
 29 33  2  0  0  0  0
 29 54  1  0  0  0  0
 30 35  1  0  0  0  0
 30 55  1  0  0  0  0
 31 36  2  0  0  0  0
 31 56  1  0  0  0  0
 32 34  2  0  0  0  0
 32 57  1  0  0  0  0
 33 34  1  0  0  0  0
 33 58  1  0  0  0  0
 35 37  2  0  0  0  0
 35 59  1  0  0  0  0
 36 37  1  0  0  0  0
 36 60  1  0  0  0  0
 37 61  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1423426

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAEAAAAAAAAAAAAAAAAAAAAAA8YMECAAAAAACBUAAAHgRQQAABrAzB2AQwAYNAAAKIAqRWQHBCABAkAgQIiBmIAOgIYDKAlTGUIQAggACIi9cZiYCOgAEAAAAQAAAAAgAAACAAAAAAAAAAAA==

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

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

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

> <PUBCHEM_IUPAC_NAME>
4-bromo-N-[1,4-dioxo-3-[4-(2-phenylethenyl)piperazin-1-yl]naphthalen-2-yl]benzenesulfonamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H24BrN3O4S/c29-21-10-12-22(13-11-21)37(35,36)30-25-26(28(34)24-9-5-4-8-23(24)27(25)33)32-18-16-31(17-19-32)15-14-20-6-2-1-3-7-20/h1-15,30H,16-19H2

> <PUBCHEM_IUPAC_INCHIKEY>
IVFSEVZSYWUDJO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.2

> <PUBCHEM_EXACT_MASS>
577.06709

> <PUBCHEM_MOLECULAR_FORMULA>
C28H24BrN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
578.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1CN(CCN1C=CC2=CC=CC=C2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=C(C=C5)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1CN(CCN1C=CC2=CC=CC=C2)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>
577.06709

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
37

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
17  22  1
18  20  8
18  21  8
20  23  8
21  24  8
23  25  8
24  25  8
26  28  8
26  29  8
27  30  8
27  31  8
28  32  8
29  33  8
30  35  8
31  36  8
32  34  8
33  34  8
35  37  8
36  37  8

$$$$