46496103
  -OEChem-05122418352D

 54 56  0     0  0  0  0  0  0999 V2000
    2.0000   -1.5600    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.0600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.4400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.0600    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7224   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7214   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1244   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.7500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4124   -0.5969    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.2594   -0.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   17.0324    0.4769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.2364   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.8564   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   16.4764   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9904    2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 33  1  0  0  0  0
  2 13  1  0  0  0  0
  2 32  1  0  0  0  0
  3 14  1  0  0  0  0
  3 34  1  0  0  0  0
  4 27  1  0  0  0  0
  4 54  1  0  0  0  0
  5 26  2  0  0  0  0
  6 25  2  0  0  0  0
  7 27  2  0  0  0  0
  8 15  1  0  0  0  0
  8 26  1  0  0  0  0
  8 39  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 43  1  0  0  0  0
 10 21  2  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 13 14  2  0  0  0  0
 14 18  1  0  0  0  0
 15 19  1  0  0  0  0
 15 20  2  0  0  0  0
 16 18  2  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 22  1  0  0  0  0
 17 25  1  0  0  0  0
 18 36  1  0  0  0  0
 19 37  1  0  0  0  0
 20 23  1  0  0  0  0
 20 38  1  0  0  0  0
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 41  1  0  0  0  0
 23 42  1  0  0  0  0
 24 26  1  0  0  0  0
 24 28  2  0  0  0  0
 24 29  1  0  0  0  0
 28 30  1  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 33  2  0  0  0  0
 30 46  1  0  0  0  0
 31 33  1  0  0  0  0
 31 47  1  0  0  0  0
 32 48  1  0  0  0  0
 32 49  1  0  0  0  0
 32 50  1  0  0  0  0
 34 51  1  0  0  0  0
 34 52  1  0  0  0  0
 34 53  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
46496103

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
742

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
8

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OQAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHwAYCAAADAzBmA4yzoLiBgCoAjXzWACSCAAlIgAaiAEm7NgNJ7bEtZuEcWpl/BHK+YfeyLCOoAABQAAYQABAAAKAADCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazono]methyl]-2,3-dimethoxy-benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
6-[(E)-[[[3-[[(4-fluorophenyl)-oxomethyl]amino]phenyl]-oxomethyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
6-[(<I>E</I>)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid

> <PUBCHEM_IUPAC_NAME>
6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
6-[(E)-[[3-[(4-fluorophenyl)carbonylamino]phenyl]carbonylhydrazinylidene]methyl]-2,3-dimethoxy-benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-[(E)-[[3-[(4-fluorobenzoyl)amino]benzoyl]hydrazono]methyl]-2,3-dimethoxy-benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H20FN3O6/c1-33-19-11-8-16(20(24(31)32)21(19)34-2)13-26-28-23(30)15-4-3-5-18(12-15)27-22(29)14-6-9-17(25)10-7-14/h3-13H,1-2H3,(H,27,29)(H,28,30)(H,31,32)/b26-13+

> <PUBCHEM_IUPAC_INCHIKEY>
AIZWDKPECDMNDR-LGJNPRDNSA-N

> <PUBCHEM_XLOGP3_AA>
3.2

> <PUBCHEM_EXACT_MASS>
465.13361353

> <PUBCHEM_MOLECULAR_FORMULA>
C24H20FN3O6

> <PUBCHEM_MOLECULAR_WEIGHT>
465.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=C(C(=C(C=C1)C=NNC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C(C(=C(C=C1)/C=N/NC(=O)C2=CC(=CC=C2)NC(=O)C3=CC=C(C=C3)F)C(=O)O)OC

> <PUBCHEM_CACTVS_TPSA>
126

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
465.13361353

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
34

> <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>
11  12  8
11  13  8
12  16  8
13  14  8
14  18  8
15  19  8
15  20  8
16  18  8
17  19  8
17  22  8
20  23  8
22  23  8
24  28  8
24  29  8
28  30  8
29  31  8
30  33  8
31  33  8

$$$$