52949478
  -OEChem-05062414402D

 48 51  0     0  0  0  0  0  0999 V2000
   10.6707   -2.0328    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   11.1707   -1.1667    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.1707   -2.8988    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4639   -2.0573    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066    2.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    2.9672    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405   -0.5328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745   -0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4745    0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066   -0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806   -0.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405    1.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066    0.9672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8046   -1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5806    1.5019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745   -0.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0726   -1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386   -0.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386   -2.0328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8046   -0.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6745    0.9881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5921   -1.5674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7319   -2.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3405    2.4672    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5367   -2.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8602   -1.5874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -3.0773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.0974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8833   -3.5872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0116   -3.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7435    1.2772    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5877    2.1219    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388   -0.3656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5356   -1.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386    0.5872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9386   -2.6528    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3416   -0.2228    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1388    1.3001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2267   -3.0697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0736   -2.8428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8467   -1.9958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8530   -0.9674    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2840   -3.3810    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4595   -1.7936    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8905   -4.2072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4782   -3.4135    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2066    3.5872    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 15  1  0  0  0  0
  1 26  1  0  0  0  0
  4 23  2  0  0  0  0
  5 25  1  0  0  0  0
  5 48  1  0  0  0  0
  6 25  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
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 11 23  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 18  2  0  0  0  0
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 18 20  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  0  0  0  0
 19 36  1  0  0  0  0
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 21 38  1  0  0  0  0
 22 39  1  0  0  0  0
 23 24  1  0  0  0  0
 24 27  2  0  0  0  0
 24 28  1  0  0  0  0
 26 40  1  0  0  0  0
 26 41  1  0  0  0  0
 26 42  1  0  0  0  0
 27 29  1  0  0  0  0
 27 43  1  0  0  0  0
 28 30  2  0  0  0  0
 28 44  1  0  0  0  0
 29 31  2  0  0  0  0
 29 45  1  0  0  0  0
 30 31  1  0  0  0  0
 30 46  1  0  0  0  0
 31 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52949478

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
761

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB6OABAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgQACAAADAyB3gCyyfIIEgqoA6TyTHDCgCAlCjAImDkwbNgIJvrglZGEcYhkwAHI2ce8yPCOkAACAAACAAAgAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
8-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_CAS_NAME>
8-benzoyl-2-(4-methylsulfonylphenyl)-4-quinolinecarboxylic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
8-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
8-benzoyl-2-(4-methylsulfonylphenyl)quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(4-methylsulfonylphenyl)-8-(phenylcarbonyl)quinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
8-benzoyl-2-(4-mesylphenyl)cinchoninic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H17NO5S/c1-31(29,30)17-12-10-15(11-13-17)21-14-20(24(27)28)18-8-5-9-19(22(18)25-21)23(26)16-6-3-2-4-7-16/h2-14H,1H3,(H,27,28)

> <PUBCHEM_IUPAC_INCHIKEY>
NMIJKSWDGCIHBF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
431.08274382

> <PUBCHEM_MOLECULAR_FORMULA>
C24H17NO5S

> <PUBCHEM_MOLECULAR_WEIGHT>
431.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C2=NC3=C(C=CC=C3C(=O)C4=CC=CC=C4)C(=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CS(=O)(=O)C1=CC=C(C=C1)C2=NC3=C(C=CC=C3C(=O)C4=CC=CC=C4)C(=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
110

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
431.08274382

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  14  8
11  17  8
12  14  8
13  18  8
13  19  8
15  20  8
15  21  8
16  22  8
17  22  8
18  20  8
19  21  8
24  27  8
24  28  8
27  29  8
28  30  8
29  31  8
30  31  8
7  10  8
7  8  8
8  11  8
8  9  8
9  12  8
9  16  8

$$$$