45484408
  -OEChem-05062420032D

 36 38  0     0  0  0  0  0  0999 V2000
    8.9962   -2.3770    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    8.4962   -3.2430    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.4962   -1.5110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    2.6230    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -0.8770    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.6230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301   -0.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.3770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    1.1577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -0.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622   -2.8770    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.6438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3978    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    2.1230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0690    0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8612   -2.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6671   -0.5670    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -2.9970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.7776    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.5316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5522   -3.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3991   -3.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1722   -2.3401    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.9559    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -0.7099    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    3.2430    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 10  1  0  0  0  0
  1 20  1  0  0  0  0
  4 23  1  0  0  0  0
  4 36  1  0  0  0  0
  5 23  2  0  0  0  0
  6  8  2  0  0  0  0
  6 11  1  0  0  0  0
  7  8  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 18  2  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 11 19  2  0  0  0  0
 12 13  2  0  0  0  0
 12 23  1  0  0  0  0
 13 24  1  0  0  0  0
 14 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 17 28  1  0  0  0  0
 18 21  1  0  0  0  0
 18 29  1  0  0  0  0
 19 22  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
 21 22  2  0  0  0  0
 21 34  1  0  0  0  0
 22 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
45484408

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
533

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OABAAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAACx9AAAHgQACAAADAiB3gCyyfIIEgqoAyTyTHDCgCAlCjAImDkwbNgIJvLglZGEcQhkwAHI2Ye8yPCOkAAAAAACAAAgAAAAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H13NO4S/c1-23(21,22)12-8-6-11(7-9-12)16-10-14(17(19)20)13-4-2-3-5-15(13)18-16/h2-10H,1H3,(H,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
RKFNSQLVEUDBPY-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.6

> <PUBCHEM_EXACT_MASS>
327.05652907

> <PUBCHEM_MOLECULAR_FORMULA>
C17H13NO4S

> <PUBCHEM_MOLECULAR_WEIGHT>
327.4

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

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

> <PUBCHEM_CACTVS_TPSA>
92.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
327.05652907

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
23

> <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
10  17  8
11  19  8
12  13  8
14  16  8
15  17  8
18  21  8
19  22  8
21  22  8
6  11  8
6  8  8
7  14  8
7  15  8
8  13  8
9  11  8
9  12  8
9  18  8

$$$$