69781448
  -OEChem-04232415382D

 48 50  0     0  0  0  0  0  0999 V2000
    2.8660   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252   -1.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4142    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1742    4.5000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  1 27  1  0  0  0  0
  2 13  2  0  0  0  0
  3 26  1  0  0  0  0
  3 28  1  0  0  0  0
  4 26  2  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 29  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 30  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 11  2  0  0  0  0
  9 16  2  0  0  0  0
  9 17  1  0  0  0  0
 10 14  1  0  0  0  0
 10 31  1  0  0  0  0
 11 15  1  0  0  0  0
 11 32  1  0  0  0  0
 12 13  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 14 15  2  0  0  0  0
 14 33  1  0  0  0  0
 15 34  1  0  0  0  0
 16 21  1  0  0  0  0
 16 35  1  0  0  0  0
 17 22  2  0  0  0  0
 17 36  1  0  0  0  0
 18 24  1  0  0  0  0
 18 37  1  0  0  0  0
 19 25  2  0  0  0  0
 19 38  1  0  0  0  0
 20 24  2  0  0  0  0
 20 25  1  0  0  0  0
 20 26  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 40  1  0  0  0  0
 24 41  1  0  0  0  0
 25 42  1  0  0  0  0
 27 43  1  0  0  0  0
 27 44  1  0  0  0  0
 27 45  1  0  0  0  0
 28 46  1  0  0  0  0
 28 47  1  0  0  0  0
 28 48  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69781448

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
511

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQAAAADAyBmAIyzoLABACIAiXSWACCCAAlIgAIiAEGfMgMZnLEtZuUMShk1BHI6Ye4yDCOQEAAAAAAACCAgAAAAAAAQAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 4-[[2-(4-methoxyanilino)phenyl]carbamoyl]benzoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[[2-(4-methoxyanilino)anilino]-oxomethyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 4-[[2-(4-methoxyanilino)phenyl]carbamoyl]benzoate

> <PUBCHEM_IUPAC_NAME>
methyl 4-[[2-(4-methoxyanilino)phenyl]carbamoyl]benzoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 4-[[2-[(4-methoxyphenyl)amino]phenyl]carbamoyl]benzoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-[[2-(p-anisidino)phenyl]carbamoyl]benzoic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H20N2O4/c1-27-18-13-11-17(12-14-18)23-19-5-3-4-6-20(19)24-21(25)15-7-9-16(10-8-15)22(26)28-2/h3-14,23H,1-2H3,(H,24,25)

> <PUBCHEM_IUPAC_INCHIKEY>
XWNHJFASCXXDEN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
376.14230712

> <PUBCHEM_MOLECULAR_FORMULA>
C22H20N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
376.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=C(C=C1)NC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=C(C=C1)NC2=CC=CC=C2NC(=O)C3=CC=C(C=C3)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
376.14230712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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
11  15  8
12  18  8
12  19  8
14  15  8
16  21  8
17  22  8
18  24  8
19  25  8
20  24  8
20  25  8
21  23  8
22  23  8
7  10  8
7  8  8
8  11  8
9  16  8
9  17  8

$$$$