4483460
  -OEChem-06181319192D

 52 54  0     0  0  0  0  0  0999 V2000
    5.4641   -1.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.7500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.2500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    0.2500    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.7500    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
   12.3923   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.2500    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
   12.3923   -2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    1.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263    2.7500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.2500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.7751    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7976   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5947   -2.2250    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9292   -0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -1.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    1.4400    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    0.7869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    0.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.2869    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9893    3.0600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    3.8700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 19  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  2  0  0  0  0
  4 15  2  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 35  1  0  0  0  0
  6 14  1  0  0  0  0
  6 18  1  0  0  0  0
  6 40  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 31  1  0  0  0  0
  7 32  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  0  0  0  0
  9 13  2  0  0  0  0
  9 14  1  0  0  0  0
 10 15  1  0  0  0  0
 10 33  1  0  0  0  0
 10 34  1  0  0  0  0
 12 16  1  0  0  0  0
 12 36  1  0  0  0  0
 13 17  1  0  0  0  0
 13 37  1  0  0  0  0
 16 17  2  0  0  0  0
 16 38  1  0  0  0  0
 17 39  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 21  2  0  0  0  0
 19 22  1  0  0  0  0
 20 23  2  0  0  0  0
 20 24  1  0  0  0  0
 20 27  1  0  0  0  0
 21 23  1  0  0  0  0
 21 41  1  0  0  0  0
 22 24  2  0  0  0  0
 22 42  1  0  0  0  0
 23 43  1  0  0  0  0
 24 44  1  0  0  0  0
 25 28  1  0  0  0  0
 25 45  1  0  0  0  0
 26 29  2  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  2  0  0  0  0
 28 50  1  0  0  0  0
 29 30  1  0  0  0  0
 29 51  1  0  0  0  0
 30 52  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4483460

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
580

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQAAAADAyBmAAyzoLABACIAiXSWACCCAAlIgAIiAEGbMgMJjrE9ZuGO6jk1BHI6ce/yACOIAAAAAACAABAAAAAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
p-tolyl 4-oxo-4-[2-(phenylcarbamoyl)anilino]butanoate

> <PUBCHEM_IUPAC_CAS_NAME>
4-[2-[anilino(oxo)methyl]anilino]-4-oxobutanoic acid (4-methylphenyl) ester

> <PUBCHEM_IUPAC_NAME>
(4-methylphenyl) 4-oxo-4-[2-(phenylcarbamoyl)anilino]butanoate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(4-methylphenyl) 4-oxidanylidene-4-[[2-(phenylcarbamoyl)phenyl]amino]butanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-keto-4-[2-(phenylcarbamoyl)anilino]butyric acid p-tolyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22N2O4/c1-17-11-13-19(14-12-17)30-23(28)16-15-22(27)26-21-10-6-5-9-20(21)24(29)25-18-7-3-2-4-8-18/h2-14H,15-16H2,1H3,(H,25,29)(H,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
FMTRISZEIFZQEP-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
402.157957

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
402.44248

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC=C(C=C1)OC(=O)CCC(=O)NC2=CC=CC=C2C(=O)NC3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC=C(C=C1)OC(=O)CCC(=O)NC2=CC=CC=C2C(=O)NC3=CC=CC=C3

> <PUBCHEM_CACTVS_TPSA>
84.5

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
402.157957

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <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>
16

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
12  16  8
13  17  8
16  17  8
18  25  8
18  26  8
19  21  8
19  22  8
20  23  8
20  24  8
21  23  8
22  24  8
25  28  8
26  29  8
28  30  8
29  30  8
8  12  8
8  9  8
9  13  8

$$$$