70577170
  -OEChem-04262417422D

 39 41  0     0  0  0  0  0  0999 V2000
    4.5806   -0.6624    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    6.3290    3.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5806   -0.6739    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5805   -0.6508    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    0.3722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9270    1.8722    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3290    0.3722    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -1.6623    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    0.3376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4629    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3290    2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    0.8514    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1950    1.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5690    2.4069    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1950    0.8722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6629    1.8930    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -2.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    2.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -3.1722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.6823    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    3.3722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -3.6822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -3.1923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3290   -0.2478    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    0.5393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5762    3.0268    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1272    2.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1326   -1.9661    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -3.4760    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530   -1.0624    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7920    3.6822    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6810    3.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0610    3.9922    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4410    3.3722    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -4.3022    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -1.8886    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -3.5084    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 12  1  0  0  0  0
  2 33  1  0  0  0  0
  5 16  2  0  0  0  0
  6 19  2  0  0  0  0
  7  9  1  0  0  0  0
  7 16  1  0  0  0  0
  7 26  1  0  0  0  0
  8 18  1  0  0  0  0
  8 30  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  2  0  0  0  0
 15 28  1  0  0  0  0
 17 29  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 31  1  0  0  0  0
 21 24  2  0  0  0  0
 21 32  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>
70577170

> <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>
AAADccB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQQSAAADAyB2AAywYLAAgKIAqVSUHDCABAhIgAIiB0AbMgIJjrIkZGEcAhm1AHI2QeQwCAOAAAAgAACAQAAAAEAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
3-acetyl-4-hydroxy-2-oxo-N-phenyl-1H-quinoline-8-sulfonamide

> <PUBCHEM_IUPAC_CAS_NAME>
3-acetyl-4-hydroxy-2-oxo-N-phenyl-1H-quinoline-8-sulfonamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
3-acetyl-4-hydroxy-2-oxo-<I>N</I>-phenyl-1<I>H</I>-quinoline-8-sulfonamide

> <PUBCHEM_IUPAC_NAME>
3-acetyl-4-hydroxy-2-oxo-N-phenyl-1H-quinoline-8-sulfonamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
3-ethanoyl-4-oxidanyl-2-oxidanylidene-N-phenyl-1H-quinoline-8-sulfonamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
3-acetyl-4-hydroxy-2-keto-N-phenyl-1H-quinoline-8-sulfonamide

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

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

$$$$