54722154
  -OEChem-05092400392D

 47 49  0     0  0  0  0  0  0999 V2000
   10.7282   -0.7500    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981   -1.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7282   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7282   -0.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5321   -0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061   -1.2847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9061    0.7847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3981    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.7708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8622    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    0.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5942    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132   -1.9046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9132    1.4046    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0460   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6660   -2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2860   -2.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643   -1.0829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4643    0.5829    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.2641   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9962   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3252    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    0.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7501    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1301    2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5101    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1291    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.7282    2.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.1312    2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2651   -2.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  1 24  1  0  0  0  0
  2 13  1  0  0  0  0
  2 44  1  0  0  0  0
  3 14  2  0  0  0  0
  4 17  2  0  0  0  0
  5 47  1  0  0  0  0
  8 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 21  1  0  0  0  0
  9 38  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 15 20  1  0  0  0  0
 15 30  1  0  0  0  0
 16 22  1  0  0  0  0
 16 31  1  0  0  0  0
 17 23  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 19 24  1  0  0  0  0
 19 25  2  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 23  2  0  0  0  0
 21 27  1  0  0  0  0
 22 36  1  0  0  0  0
 23 37  1  0  0  0  0
 24 26  2  0  0  0  0
 25 28  1  0  0  0  0
 25 39  1  0  0  0  0
 26 29  1  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 27 42  1  0  0  0  0
 27 43  1  0  0  0  0
 28 29  2  0  0  0  0
 28 45  1  0  0  0  0
 29 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54722154

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
842

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAAwYIAAAAAAAACBQAAAHgQQCAAADAyB2AQywYPAAoKIAqVSUHDCAEAhIgAIiB0IbMgIJjrIkZGEcAhm1gHI2UeQwCAOAAAAAAACAQAAAAAAAAQCAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[(E)-3-(4-hydroxy-1-methyl-2-oxo-3-quinolyl)-1-methyl-3-oxo-prop-1-enyl]amino]benzenesulfonic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(E)-4-(4-hydroxy-1-methyl-2-oxo-3-quinolinyl)-4-oxobut-2-en-2-yl]amino]benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[(<I>E</I>)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzenesulfonic acid

> <PUBCHEM_IUPAC_NAME>
2-[[(E)-4-(4-hydroxy-1-methyl-2-oxoquinolin-3-yl)-4-oxobut-2-en-2-yl]amino]benzenesulfonic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[(E)-4-(1-methyl-4-oxidanyl-2-oxidanylidene-quinolin-3-yl)-4-oxidanylidene-but-2-en-2-yl]amino]benzenesulfonic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[(E)-3-(4-hydroxy-2-keto-1-methyl-3-quinolyl)-3-keto-1-methyl-prop-1-enyl]amino]besylic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N2O6S/c1-12(21-14-8-4-6-10-17(14)29(26,27)28)11-16(23)18-19(24)13-7-3-5-9-15(13)22(2)20(18)25/h3-11,21,24H,1-2H3,(H,26,27,28)/b12-11+

> <PUBCHEM_IUPAC_INCHIKEY>
UCJHKGUEOBRSFJ-VAWYXSNFSA-N

> <PUBCHEM_XLOGP3_AA>
2.8

> <PUBCHEM_EXACT_MASS>
414.08855747

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N2O6S

> <PUBCHEM_MOLECULAR_WEIGHT>
414.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=CC(=O)C1=C(C2=CC=CC=C2N(C1=O)C)O)NC3=CC=CC=C3S(=O)(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=C\C(=O)C1=C(C2=CC=CC=C2N(C1=O)C)O)/NC3=CC=CC=C3S(=O)(=O)O

> <PUBCHEM_CACTVS_TPSA>
132

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
414.08855747

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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  11  8
10  15  8
11  13  8
11  16  8
12  13  8
12  14  8
15  20  8
16  22  8
19  24  8
19  25  8
20  22  8
24  26  8
25  28  8
26  29  8
28  29  8
8  10  8
8  14  8

$$$$