56951843
  -OEChem-05072406232D

 47 50  0     0  0  0  0  0  0999 V2000
    4.5981   -1.5000    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5981   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5000    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0000    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
    7.1962   -0.0000    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
    6.3301   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901   -0.5347    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0901    1.5347    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
    4.5981    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.0208    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    1.0208    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
    3.7320   -4.0000    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
    4.5981   -4.5000    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
    5.4641    3.0000    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
    5.4641    4.0000    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
    4.0611   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829   -1.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0829    2.1546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319   -0.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5319    1.3329    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  8  1  0  0  0  0
  1 17  1  0  0  0  0
  2 15  2  0  0  0  0
  5 16  2  0  0  0  0
  6 10  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 21  1  0  0  0  0
  9 34  1  0  0  0  0
 10 20  1  0  0  0  0
 11 12  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  2  0  0  0  0
 14 16  1  0  0  0  0
 14 19  2  0  0  0  0
 17 20  1  0  0  0  0
 17 24  2  0  0  0  0
 18 22  1  0  0  0  0
 18 35  1  0  0  0  0
 19 23  1  0  0  0  0
 19 36  1  0  0  0  0
 20 25  2  0  0  0  0
 21 28  2  0  0  0  0
 21 29  1  0  0  0  0
 22 23  2  0  0  0  0
 22 38  1  0  0  0  0
 23 39  1  0  0  0  0
 24 26  1  0  0  0  0
 24 37  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  2  0  0  0  0
 26 41  1  0  0  0  0
 27 42  1  0  0  0  0
 28 30  1  0  0  0  0
 28 43  1  0  0  0  0
 29 31  2  0  0  0  0
 29 44  1  0  0  0  0
 30 32  2  0  0  0  0
 30 45  1  0  0  0  0
 31 32  1  0  0  0  0
 31 46  1  0  0  0  0
 32 47  1  0  0  0  0
M  CHG  2   6  -1  10   1
M  END
> <PUBCHEM_COMPOUND_CID>
56951843

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
898

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAACBUAAAHgQUQAAADAyB2AAwwYLQQAKJAqRSQ3DCABAlAgAoiB2AZMoIIDLAlbGEIQhgkADIyccZiYCOgAAAAAAQAQAAAAAAACACAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(3-anilino-1,4-dioxo-2-naphthyl)-2-nitro-benzenesulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(3-anilino-1,4-dioxo-2-naphthalenyl)-2-nitrobenzenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(3-anilino-1,4-dioxonaphthalen-2-yl)-2-nitrobenzenesulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(3-anilino-1,4-dioxonaphthalen-2-yl)-2-nitrobenzenesulfonamide

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(3-anilino-1,4-diketo-2-naphthyl)-2-nitro-benzenesulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H15N3O6S/c26-21-15-10-4-5-11-16(15)22(27)20(19(21)23-14-8-2-1-3-9-14)24-32(30,31)18-13-7-6-12-17(18)25(28)29/h1-13,23-24H

> <PUBCHEM_IUPAC_INCHIKEY>
KDHLBHYNMXUVFX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
2.9

> <PUBCHEM_EXACT_MASS>
449.06815638

> <PUBCHEM_MOLECULAR_FORMULA>
C22H15N3O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
449.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CC=C4[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)NC2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CC=C4[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
147

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.06815638

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
32

> <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>
13  14  8
13  18  8
14  19  8
17  20  8
17  24  8
18  22  8
19  23  8
20  25  8
21  28  8
21  29  8
22  23  8
24  26  8
25  27  8
26  27  8
28  30  8
29  31  8
30  32  8
31  32  8

$$$$