1390693
  -OEChem-05142403512D

 63 67  0     0  0  0  0  0  0999 V2000
    6.3301   -5.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222    1.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8222   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    1.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407    2.3923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422    3.0826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    0.5251    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    1.6077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.9174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    3.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    4.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    5.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8150   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4860    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2460    5.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2639   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 37  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 32  1  0  0  0  0
  3 18  2  0  0  0  0
  4 21  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 15  1  0  0  0  0
  9 16  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 16  2  0  0  0  0
 14 18  1  0  0  0  0
 15 17  1  0  0  0  0
 15 20  2  0  0  0  0
 16 21  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 19  1  0  0  0  0
 19 22  1  0  0  0  0
 19 27  2  0  0  0  0
 20 25  1  0  0  0  0
 20 46  1  0  0  0  0
 21 22  1  0  0  0  0
 22 28  2  0  0  0  0
 23 26  1  0  0  0  0
 23 29  1  0  0  0  0
 24 48  1  0  0  0  0
 24 49  1  0  0  0  0
 24 50  1  0  0  0  0
 25 26  2  0  0  0  0
 25 51  1  0  0  0  0
 26 52  1  0  0  0  0
 27 30  1  0  0  0  0
 27 53  1  0  0  0  0
 28 31  1  0  0  0  0
 28 54  1  0  0  0  0
 29 55  1  0  0  0  0
 29 56  1  0  0  0  0
 29 57  1  0  0  0  0
 30 31  2  0  0  0  0
 30 58  1  0  0  0  0
 31 59  1  0  0  0  0
 32 33  2  0  0  0  0
 32 34  1  0  0  0  0
 33 35  1  0  0  0  0
 33 60  1  0  0  0  0
 34 36  2  0  0  0  0
 34 61  1  0  0  0  0
 35 37  2  0  0  0  0
 35 62  1  0  0  0  0
 36 37  1  0  0  0  0
 36 63  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1390693

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1010

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAEAAAAAAAAAAAAAAAAAAAAAA8YMECAAAAAACBUAAAHgRQQAABrAzB2AQywYNAAAKIAqRSQHDCABAlAgQIiBmIZOgIYDLAlbGUIQhggADIy9cZiYCOgAEAQAASAAAAAgCAACQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H26BrN3O4S/c1-18-6-5-9-24(19(18)2)31-14-16-32(17-15-31)26-25(27(33)22-7-3-4-8-23(22)28(26)34)30-37(35,36)21-12-10-20(29)11-13-21/h3-13,30H,14-17H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
OOHYQVIKESOUEY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.5

> <PUBCHEM_EXACT_MASS>
579.08274

> <PUBCHEM_MOLECULAR_FORMULA>
C28H26BrN3O4S

> <PUBCHEM_MOLECULAR_WEIGHT>
580.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)N2CCN(CC2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=C(C=C5)Br)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)N2CCN(CC2)C3=C(C(=O)C4=CC=CC=C4C3=O)NS(=O)(=O)C5=CC=C(C=C5)Br)C

> <PUBCHEM_CACTVS_TPSA>
95.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
579.08274

> <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>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
15  17  8
15  20  8
17  23  8
19  22  8
19  27  8
20  25  8
22  28  8
23  26  8
25  26  8
27  30  8
28  31  8
30  31  8
32  33  8
32  34  8
33  35  8
34  36  8
35  37  8
36  37  8

$$$$