52947750
  -OEChem-05072409382D

 49 52  0     0  0  0  0  0  0999 V2000
    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
   11.5367   -0.5328    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
   10.6707   -2.0328    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
    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
    7.2066   -0.0328    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
    8.0726   -0.5328    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
    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
    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
    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
    9.8046   -1.5328    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
    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
   11.5367   -1.5328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4027   -2.0328    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
    3.1388    1.3001    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
    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
   10.6707   -2.6528    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
   12.0927   -2.5697    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9396   -2.3428    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.7127   -1.4958    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 21  1  0  0  0  0
  2 46  1  0  0  0  0
  3 21  2  0  0  0  0
  4 30  2  0  0  0  0
  5  7  1  0  0  0  0
  5 11  2  0  0  0  0
  6 22  1  0  0  0  0
  6 30  1  0  0  0  0
  6 42  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  2  0  0  0  0
 10 21  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 12 32  1  0  0  0  0
 13 18  2  0  0  0  0
 13 19  1  0  0  0  0
 14 16  2  0  0  0  0
 14 33  1  0  0  0  0
 15 16  1  0  0  0  0
 15 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 20  1  0  0  0  0
 18 23  1  0  0  0  0
 18 36  1  0  0  0  0
 19 24  2  0  0  0  0
 19 37  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 38  1  0  0  0  0
 24 39  1  0  0  0  0
 25 27  1  0  0  0  0
 25 40  1  0  0  0  0
 26 28  2  0  0  0  0
 26 41  1  0  0  0  0
 27 29  2  0  0  0  0
 27 43  1  0  0  0  0
 28 29  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 30 31  1  0  0  0  0
 31 47  1  0  0  0  0
 31 48  1  0  0  0  0
 31 49  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52947750

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
666

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAA8YMEAAAAAAACx9AAAHgAQCAAADAyBngAyyPLIEgCoA6XyXACCgCAlAiAImCEwbNgIJvrAlZGEcYhk1AHI2ce8yPCOiAACAAACAAAQAAQAAAQAAAAAAAAAAA==

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

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

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-(4-acetamidophenyl)-8-benzoylquinoline-4-carboxylic acid

> <PUBCHEM_IUPAC_NAME>
2-(4-acetamidophenyl)-8-benzoylquinoline-4-carboxylic acid

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C25H18N2O4/c1-15(28)26-18-12-10-16(11-13-18)22-14-21(25(30)31)19-8-5-9-20(23(19)27-22)24(29)17-6-3-2-4-7-17/h2-14H,1H3,(H,26,28)(H,30,31)

> <PUBCHEM_IUPAC_INCHIKEY>
PTVJXASLRCAIHH-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.9

> <PUBCHEM_EXACT_MASS>
410.12665706

> <PUBCHEM_MOLECULAR_FORMULA>
C25H18N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
410.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=CC=C3C(=O)C4=CC=CC=C4)C(=C2)C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(=O)NC1=CC=C(C=C1)C2=NC3=C(C=CC=C3C(=O)C4=CC=CC=C4)C(=C2)C(=O)O

> <PUBCHEM_CACTVS_TPSA>
96.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
410.12665706

> <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  12  8
11  12  8
13  18  8
13  19  8
14  16  8
15  16  8
18  23  8
19  24  8
20  25  8
20  26  8
22  23  8
22  24  8
25  27  8
26  28  8
27  29  8
28  29  8
5  11  8
5  7  8
7  8  8
7  9  8
8  10  8
8  14  8
9  15  8

$$$$