4844527
  -OEChem-05251320342D

 52 54  0     0  0  0  0  0  0999 V2000
    7.1962   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742    0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728    1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8101   -5.5826    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2087   -4.8923    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181   -0.4174    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196   -1.1077    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -5.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -7.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -6.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  1 25  1  0  0  0  0
  2 19  2  0  0  0  0
  3 28  2  0  0  0  0
  4 29  2  0  0  0  0
  5 17  1  0  0  0  0
  5 28  1  0  0  0  0
  5 43  1  0  0  0  0
  6 28  1  0  0  0  0
  6 29  1  0  0  0  0
  6 52  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 19  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
 10 15  2  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 33  1  0  0  0  0
 12 14  2  0  0  0  0
 12 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 20  1  0  0  0  0
 15 39  1  0  0  0  0
 16 21  2  0  0  0  0
 16 40  1  0  0  0  0
 17 18  1  0  0  0  0
 17 37  1  0  0  0  0
 17 38  1  0  0  0  0
 18 22  2  0  0  0  0
 18 23  1  0  0  0  0
 20 24  2  0  0  0  0
 20 41  1  0  0  0  0
 21 24  1  0  0  0  0
 21 42  1  0  0  0  0
 22 26  1  0  0  0  0
 22 44  1  0  0  0  0
 23 27  2  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 25 29  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 26 30  2  0  0  0  0
 26 49  1  0  0  0  0
 27 30  1  0  0  0  0
 27 50  1  0  0  0  0
 30 51  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
4844527

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
560

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAAAAAAAwYMAAAAAAAAABUAAAHgAQAAAADADhmAYxCILABACIAiHSGAKCAAAgAAAIiIFIBIiKIDKAlRWHIAhs1yMYiAeYyOCOwAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[2-(benzylcarbamoylamino)-2-oxo-ethyl] 2-(4-phenylphenyl)acetate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(4-phenylphenyl)acetic acid [2-oxo-2-[[oxo-[(phenylmethyl)amino]methyl]amino]ethyl] ester

> <PUBCHEM_IUPAC_NAME>
[2-(benzylcarbamoylamino)-2-oxoethyl] 2-(4-phenylphenyl)acetate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[2-oxidanylidene-2-[(phenylmethyl)carbamoylamino]ethyl] 2-(4-phenylphenyl)ethanoate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(4-phenylphenyl)acetic acid [2-(benzylcarbamoylamino)-2-keto-ethyl] ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C24H22N2O4/c27-22(26-24(29)25-16-19-7-3-1-4-8-19)17-30-23(28)15-18-11-13-21(14-12-18)20-9-5-2-6-10-20/h1-14H,15-17H2,(H2,25,26,27,29)

> <PUBCHEM_IUPAC_INCHIKEY>
PXBBGDJMWWDFCT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.3

> <PUBCHEM_EXACT_MASS>
402.157957

> <PUBCHEM_MOLECULAR_FORMULA>
C24H22N2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
402.44248

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)CNC(=O)NC(=O)COC(=O)CC2=CC=C(C=C2)C3=CC=CC=C3

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)CNC(=O)NC(=O)COC(=O)CC2=CC=C(C=C2)C3=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>
5

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  15  8
10  16  8
11  13  8
12  14  8
15  20  8
16  21  8
18  22  8
18  23  8
20  24  8
21  24  8
22  26  8
23  27  8
26  30  8
27  30  8
7  11  8
7  12  8
8  13  8
8  14  8

$$$$