5036013
  -OEChem-04182410122D

 53 55  0     0  0  0  0  0  0999 V2000
    4.5981   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    3.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.7500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    4.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1306   -3.7250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -2.7131    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573    4.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    5.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    2.9400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 15  2  0  0  0  0
  3 18  2  0  0  0  0
  4 31  1  0  0  0  0
  4 53  1  0  0  0  0
  5 31  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 35  1  0  0  0  0
  7 16  1  0  0  0  0
  7 18  1  0  0  0  0
  7 41  1  0  0  0  0
  8 11  1  0  0  0  0
  8 19  2  0  0  0  0
  9 11  2  0  0  0  0
  9 18  1  0  0  0  0
  9 20  1  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 10 21  1  0  0  0  0
 11 32  1  0  0  0  0
 12 14  1  0  0  0  0
 12 23  2  0  0  0  0
 13 17  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 14 36  1  0  0  0  0
 16 24  1  0  0  0  0
 16 26  2  0  0  0  0
 17 27  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 19 22  1  0  0  0  0
 19 39  1  0  0  0  0
 20 22  2  0  0  0  0
 20 40  1  0  0  0  0
 21 25  2  0  0  0  0
 21 42  1  0  0  0  0
 22 43  1  0  0  0  0
 23 25  1  0  0  0  0
 23 44  1  0  0  0  0
 24 28  2  0  0  0  0
 24 31  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  1  0  0  0  0
 26 46  1  0  0  0  0
 27 47  1  0  0  0  0
 27 48  1  0  0  0  0
 27 49  1  0  0  0  0
 28 30  1  0  0  0  0
 28 50  1  0  0  0  0
 29 30  2  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5036013

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQCAAADAyhmAIyzoLABgCIAiXSWACCCAAlIgAIiAEGbMgMJjrEtZuGeajm1BHI+ce+yDCOAAABQAACAAAAAAKAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[[3-[(3-propoxybenzoyl)amino]benzoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[oxo-[3-[[oxo-(3-propoxyphenyl)methyl]amino]phenyl]methyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[[3-[(3-propoxybenzoyl)amino]benzoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_NAME>
2-[[3-[(3-propoxybenzoyl)amino]benzoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[[3-[(3-propoxyphenyl)carbonylamino]phenyl]carbonylamino]benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[[3-[(3-propoxybenzoyl)amino]benzoyl]amino]benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22N2O5/c1-2-13-31-19-10-6-8-17(15-19)22(27)25-18-9-5-7-16(14-18)23(28)26-21-12-4-3-11-20(21)24(29)30/h3-12,14-15H,2,13H2,1H3,(H,25,27)(H,26,28)(H,29,30)

> <PUBCHEM_IUPAC_INCHIKEY>
QKCXVTGIYZEMTI-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
418.15287181

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22N2O5

> <PUBCHEM_MOLECULAR_WEIGHT>
418.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCOC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)NC3=CC=CC=C3C(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCOC1=CC=CC(=C1)C(=O)NC2=CC=CC(=C2)C(=O)NC3=CC=CC=C3C(=O)O

> <PUBCHEM_CACTVS_TPSA>
105

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
418.15287181

> <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
10  21  8
12  14  8
12  23  8
16  24  8
16  26  8
19  22  8
20  22  8
21  25  8
23  25  8
24  28  8
26  29  8
28  30  8
29  30  8
8  11  8
8  19  8
9  11  8
9  20  8

$$$$