56973484
  -OEChem-05122416032D

 40 43  0     0  0  0  0  0  0999 V2000
    3.7320   -0.9806    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5411   -2.5684    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0194    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7320   -0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7320   -0.9806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0194    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241   -0.0152    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2241    2.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.9806    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.4986    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.5402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230   -2.5684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2320   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2320   -3.5194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169   -0.6352    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2169    2.6740    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.8994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    0.1865    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6659    1.8523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3334   -2.3768    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.7094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.1394    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    3.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8676   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5965   -4.0210    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1  7  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 27  1  0  0  0  0
  3 13  2  0  0  0  0
  4 12  2  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  8  9  2  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 13  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  2  0  0  0  0
 14 18  2  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 29  1  0  0  0  0
 16 21  1  0  0  0  0
 16 30  1  0  0  0  0
 17 24  2  0  0  0  0
 18 22  1  0  0  0  0
 18 31  1  0  0  0  0
 19 23  2  0  0  0  0
 19 32  1  0  0  0  0
 20 21  2  0  0  0  0
 20 33  1  0  0  0  0
 21 34  1  0  0  0  0
 22 25  2  0  0  0  0
 22 36  1  0  0  0  0
 23 25  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  1  0  0  0  0
 24 35  1  0  0  0  0
 25 38  1  0  0  0  0
 26 27  2  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
56973484

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
746

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABgAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQQAAADAyF2ACwAYBAAAqMAqRSQHBDAZAkCBBIiBmAAMgIIDKglRGAIQAggAAoiccZicCOgAAAAAAQAAAAAAAAACAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
N-(1,4-dioxo-3-phenyl-2-naphthalenyl)-2-thiophenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(1,4-dioxo-3-phenylnaphthalen-2-yl)thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_NAME>
N-(1,4-dioxo-3-phenylnaphthalen-2-yl)thiophene-2-sulfonamide

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H13NO4S2/c22-19-14-9-4-5-10-15(14)20(23)18(17(19)13-7-2-1-3-8-13)21-27(24,25)16-11-6-12-26-16/h1-12,21H

> <PUBCHEM_IUPAC_INCHIKEY>
XODBBPSSDIVJDO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
395.02860024

> <PUBCHEM_MOLECULAR_FORMULA>
C20H13NO4S2

> <PUBCHEM_MOLECULAR_WEIGHT>
395.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C2=C(C(=O)C3=CC=CC=C3C2=O)NS(=O)(=O)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
117

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
395.02860024

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
27

> <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>
10  11  8
10  15  8
11  16  8
14  18  8
14  19  8
15  20  8
16  21  8
17  24  8
18  22  8
19  23  8
2  17  8
2  27  8
20  21  8
22  25  8
23  25  8
24  26  8
26  27  8

$$$$