70577169
  -OEChem-05072412152D

 39 41  0     0  0  0  0  0  0999 V2000
    5.4679    0.6792    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9646   -0.1849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.9713    1.5432    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7301   -1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7301    1.6550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981   -1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6038    1.1825    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1320    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320    0.1758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1320   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381    0.6897    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3320   -0.8658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2381   -1.3797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8641   -0.8450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7359    0.6858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7301    0.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8718    1.1892    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5961    0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038    0.6925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8641   -0.8108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453    1.3096    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7963   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2453   -1.9996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9981   -1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6062    1.8025    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4611    1.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8742    1.8092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2678   -0.6262    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2861   -0.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1331   -0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9061    0.6919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4681    1.0046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8617   -1.4308    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4619   -0.6154    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 10  1  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  5 17  2  0  0  0  0
  6 19  2  0  0  0  0
  7 11  1  0  0  0  0
  7 17  1  0  0  0  0
  7 29  1  0  0  0  0
  8 18  1  0  0  0  0
  8 30  1  0  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 26  1  0  0  0  0
 13 16  2  0  0  0  0
 14 15  2  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 17  1  0  0  0  0
 16 19  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 22  1  0  0  0  0
 20 23  1  0  0  0  0
 20 32  1  0  0  0  0
 21 24  2  0  0  0  0
 21 33  1  0  0  0  0
 22 34  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70577169

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
688

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQQSAAADAyB2AAywYLAAgKIAqVSUHDCABAhIgAIiBkAbMgIJjrIkZGEcAhm1AHI2QeQwCAOAAQAgAACAAAACAEAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetyl-4-hydroxy-2-oxo-N-phenyl-1H-quinoline-6-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-acetyl-4-hydroxy-2-oxo-N-phenyl-1H-quinoline-6-sulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-acetyl-4-hydroxy-2-oxo-<I>N</I>-phenyl-1<I>H</I>-quinoline-6-sulfonamide

> <PUBCHEM_IUPAC_NAME>
3-acetyl-4-hydroxy-2-oxo-N-phenyl-1H-quinoline-6-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethanoyl-4-oxidanyl-2-oxidanylidene-N-phenyl-1H-quinoline-6-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetyl-4-hydroxy-2-keto-N-phenyl-1H-quinoline-6-sulfonamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H14N2O5S/c1-10(20)15-16(21)13-9-12(7-8-14(13)18-17(15)22)25(23,24)19-11-5-3-2-4-6-11/h2-9,19H,1H3,(H2,18,21,22)

> <PUBCHEM_IUPAC_INCHIKEY>
RAFORGREYNCBOH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
1.7

> <PUBCHEM_EXACT_MASS>
358.06234272

> <PUBCHEM_MOLECULAR_FORMULA>
C17H14N2O5S

> <PUBCHEM_MOLECULAR_WEIGHT>
358.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)C1=C(C2=C(C=CC(=C2)S(=O)(=O)NC3=CC=CC=C3)NC1=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)C1=C(C2=C(C=CC(=C2)S(=O)(=O)NC3=CC=CC=C3)NC1=O)O

> <PUBCHEM_CACTVS_TPSA>
121

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
358.06234272

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

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

$$$$