52907905
  -OEChem-05231323502D

 33 34  0     0  0  0  0  0  0999 V2000
    4.8913   -0.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.3136    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -1.9297    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2147    4.1588    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -1.9297    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    2.3317    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2733   -0.3419    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6324    4.8633    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -3.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -0.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9945    1.4182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -2.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8135    3.1407    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5823    0.6092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -3.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -3.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0823   -4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3503   -4.9297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -5.4297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2202    4.0543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -2.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2995    3.4874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3828    2.6947    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0179    2.3965    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9467    1.1107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -3.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -3.6197    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6192   -5.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8133   -5.2397    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2163   -6.0497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8846    5.4297    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0158    4.7985    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 13  2  0  0  0  0
  4 21  2  0  0  0  0
  5 11  1  0  0  0  0
  5 13  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  1  0  0  0  0
  6 14  1  0  0  0  0
  6 25  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  2  0  0  0  0
  8 21  1  0  0  0  0
  8 32  1  0  0  0  0
  8 33  1  0  0  0  0
  9 12  1  0  0  0  0
  9 15  2  0  0  0  0
 10 13  1  0  0  0  0
 10 16  2  0  0  0  0
 10 17  1  0  0  0  0
 14 21  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 26  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 20  2  0  0  0  0
 18 29  1  0  0  0  0
 19 20  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
52907905

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
409

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccBzuAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgAQAAAADAjhngYxlJLIFECoAy1y9ASCiCkvYiAJiIGdJMmOYD6MnTGdIWhqtyKYiacYiACOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(2-amino-2-oxo-ethyl)-2-benzamido-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(2-amino-2-oxoethyl)-2-benzamido-4-oxazolecarboxamide

> <PUBCHEM_IUPAC_NAME>
N-(2-amino-2-oxoethyl)-2-benzamido-1,3-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-(2-azanyl-2-oxidanylidene-ethyl)-2-benzamido-1,3-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(2-amino-2-keto-ethyl)-2-benzamido-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H12N4O4/c14-10(18)6-15-12(20)9-7-21-13(16-9)17-11(19)8-4-2-1-3-5-8/h1-5,7H,6H2,(H2,14,18)(H,15,20)(H,16,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
WKLGKMXYVRUJAB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
0.1

> <PUBCHEM_EXACT_MASS>
288.085855

> <PUBCHEM_MOLECULAR_FORMULA>
C13H12N4O4

> <PUBCHEM_MOLECULAR_WEIGHT>
288.25878

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)C(=O)NC2=NC(=CO2)C(=O)NCC(=O)N

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)C(=O)NC2=NC(=CO2)C(=O)NCC(=O)N

> <PUBCHEM_CACTVS_TPSA>
127

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
288.085855

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
18

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  15  8
10  16  8
10  17  8
16  18  8
17  19  8
18  20  8
19  20  8
7  11  8
7  9  8
9  15  8

$$$$