53377451
  -OEChem-05112403282D

 41 44  0     0  0  0  0  0  0999 V2000
    5.5321    1.0600    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.5321    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5321    1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -3.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -3.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    3.5600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -3.4747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.4053    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.9192    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    3.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9951   -0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -4.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -4.0946    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -0.7854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -3.2729    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.6071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9350    2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    4.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  4 15  2  0  0  0  0
  5 10  1  0  0  0  0
  5 28  1  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 31  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 25  1  0  0  0  0
  8 27  2  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 29  1  0  0  0  0
 16 19  1  0  0  0  0
 16 30  1  0  0  0  0
 17 22  1  0  0  0  0
 17 25  2  0  0  0  0
 18 19  2  0  0  0  0
 18 32  1  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 21 24  1  0  0  0  0
 21 35  1  0  0  0  0
 22 26  2  0  0  0  0
 22 36  1  0  0  0  0
 23 24  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377451

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7sABAAAAAAAAAAAAAAAAAAAAAAAA8YIEAAAAAAACB0AAAHgQQQAAADAjB2gQ8wZLIEAKoAzV3VHDCgDAxAiAI2D04dJgIYPLAlZGUIAhglADIyAcciICOAAAAAAACACAAAAAAAAQAQAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H14N4O3S/c24-19-18(21-16-9-3-4-10-17(16)22-19)14-7-1-2-8-15(14)23-27(25,26)13-6-5-11-20-12-13/h1-12,23H,(H,22,24)

> <PUBCHEM_IUPAC_INCHIKEY>
AOQIPVQESSGBKO-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.8

> <PUBCHEM_EXACT_MASS>
378.07866149

> <PUBCHEM_MOLECULAR_FORMULA>
C19H14N4O3S

> <PUBCHEM_MOLECULAR_WEIGHT>
378.4

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

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

> <PUBCHEM_CACTVS_TPSA>
109

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
378.07866149

> <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  16  8
11  15  8
12  13  8
12  20  8
13  21  8
14  18  8
16  19  8
17  22  8
17  25  8
18  19  8
20  23  8
21  24  8
22  26  8
23  24  8
26  27  8
6  12  8
6  15  8
7  11  8
7  13  8
8  25  8
8  27  8
9  10  8
9  14  8

$$$$