56951826
  -OEChem-05112401552D

 43 46  0     0  0  0  0  0  0999 V2000
    4.8198   -3.9239    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.5761    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.1639    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4239    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.5761    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4239    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.4586    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    0.3893    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5761    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.9447    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.9031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -2.1639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -3.1149    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426    3.3163    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441    4.0065    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    1.4490    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646    4.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675    4.3989    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894    2.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880    1.8413    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.7339    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    3.0786    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.2307    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    2.2568    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.5910    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -1.9723    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -3.6165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2  7  2  0  0  0  0
  2  8  2  0  0  0  0
  2 10  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  3 28  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 17  2  0  0  0  0
  6 20  2  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 16  1  0  0  0  0
 10 37  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 15  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  2  0  0  0  0
 19 20  1  0  0  0  0
 19 22  2  0  0  0  0
 21 24  1  0  0  0  0
 21 38  1  0  0  0  0
 22 25  1  0  0  0  0
 22 39  1  0  0  0  0
 23 26  2  0  0  0  0
 24 25  2  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 26 27  1  0  0  0  0
 26 42  1  0  0  0  0
 27 28  2  0  0  0  0
 27 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56951826

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
788

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABgEAAAAAAAAAAAAAAAASAAAAA8QIAAAAAAAACBwAAAHgRQQAABLAzh2AYwAYNABAqMAqRSQHBDAZAkCBRIiBmIAOgKIDKglTGHIQAggAC4i9cZiYCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-bromo-N-(3-morpholino-1,4-dioxo-2-naphthyl)thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-N-[3-(4-morpholinyl)-1,4-dioxo-2-naphthalenyl]-2-thiophenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-<I>N</I>-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_NAME>
5-bromo-N-(3-morpholin-4-yl-1,4-dioxonaphthalen-2-yl)thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-bromanyl-N-[3-morpholin-4-yl-1,4-bis(oxidanylidene)naphthalen-2-yl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-bromo-N-(1,4-diketo-3-morpholino-2-naphthyl)thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H15BrN2O5S2/c19-13-5-6-14(27-13)28(24,25)20-15-16(21-7-9-26-10-8-21)18(23)12-4-2-1-3-11(12)17(15)22/h1-6,20H,7-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
CDUIJLKYSLUGBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
481.96058

> <PUBCHEM_MOLECULAR_FORMULA>
C18H15BrN2O5S2

> <PUBCHEM_MOLECULAR_WEIGHT>
483.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1COCCN1C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(S4)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1COCCN1C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=C(S4)Br

> <PUBCHEM_CACTVS_TPSA>
129

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
481.96058

> <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>
18  19  8
18  21  8
19  22  8
21  24  8
22  25  8
23  26  8
24  25  8
26  27  8
27  28  8
3  23  8
3  28  8

$$$$