53377443
  -OEChem-04232418102D

 39 42  0     0  0  0  0  0  0999 V2000
    5.5321    1.2906    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3411    2.8784    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    1.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    1.2906    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.2094    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2906    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2094    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.7094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.2906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.2094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.2441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.1748    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7230    2.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.6886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0321    3.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0321    3.8294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.0194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.3294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.9106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.8294    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.5194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671    0.1006    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -3.8640    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.5548    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1334    2.6868    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.0423    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.3765    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6676    4.3310    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3965    4.3310    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  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  2 26  1  0  0  0  0
  5 15  2  0  0  0  0
  6 10  1  0  0  0  0
  6 27  1  0  0  0  0
  7 12  1  0  0  0  0
  7 15  1  0  0  0  0
  7 30  1  0  0  0  0
  8 11  2  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 16  2  0  0  0  0
 11 15  1  0  0  0  0
 12 13  1  0  0  0  0
 12 20  2  0  0  0  0
 13 21  2  0  0  0  0
 14 18  1  0  0  0  0
 14 28  1  0  0  0  0
 16 19  1  0  0  0  0
 16 29  1  0  0  0  0
 17 22  2  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 32  1  0  0  0  0
 20 23  1  0  0  0  0
 20 33  1  0  0  0  0
 21 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 25  1  0  0  0  0
 22 35  1  0  0  0  0
 23 24  2  0  0  0  0
 23 36  1  0  0  0  0
 24 37  1  0  0  0  0
 25 26  2  0  0  0  0
 25 38  1  0  0  0  0
 26 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377443

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
674

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MABgAAAAAAAAAAAAAAAAASAAAAAwYIAAAAAAAACB0AAAHgQQQAAADAiF2ACwwYLAAAqsAyVyVHDDAZAhChBIiBkgdJgIYLLglZGUIAhglADoyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]-2-thiophenesulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[2-(3-oxo-4<I>H</I>-quinoxalin-2-yl)phenyl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_NAME>
N-[2-(3-oxo-4H-quinoxalin-2-yl)phenyl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[2-(3-oxidanylidene-4H-quinoxalin-2-yl)phenyl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[2-(3-keto-4H-quinoxalin-2-yl)phenyl]thiophene-2-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H13N3O3S2/c22-18-17(19-14-8-3-4-9-15(14)20-18)12-6-1-2-7-13(12)21-26(23,24)16-10-5-11-25-16/h1-11,21H,(H,20,22)

> <PUBCHEM_IUPAC_INCHIKEY>
RPTVUYJCVYZVKE-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
383.03983363

> <PUBCHEM_MOLECULAR_FORMULA>
C18H13N3O3S2

> <PUBCHEM_MOLECULAR_WEIGHT>
383.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NS(=O)(=O)C4=CC=CS4

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C(=C1)C2=NC3=CC=CC=C3NC2=O)NS(=O)(=O)C4=CC=CS4

> <PUBCHEM_CACTVS_TPSA>
124

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
383.03983363

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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  16  8
11  15  8
12  13  8
12  20  8
13  21  8
14  18  8
16  19  8
17  22  8
18  19  8
2  17  8
2  26  8
20  23  8
21  24  8
22  25  8
23  24  8
25  26  8
7  12  8
7  15  8
8  11  8
8  13  8
9  10  8
9  14  8

$$$$