53377440
  -OEChem-05102419372D

 38 39  0     0  0  0  0  0  0999 V2000
    2.0000   -3.1465    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4071   -0.0587    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158    1.5968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6465    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.9170    2.6149    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7891   -0.0587    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6465    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7360    4.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3292    3.4239    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1482    5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7305    4.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5103    1.7014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0981    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981    0.8924    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.6465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1194    4.2727    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8152    3.7706    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8986    2.9779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6498    5.5109    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7838    5.6481    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6466    4.7821    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7953    3.8254    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3471    4.5068    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6657    5.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5336    2.6797    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4625    1.3939    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.3365    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -4.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.9565    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.7665    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  2 14  1  0  0  0  0
  2 15  1  0  0  0  0
  3 12  2  0  0  0  0
  4 17  2  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  5 32  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  2  0  0  0  0
 15 33  1  0  0  0  0
 16 17  1  0  0  0  0
 16 18  1  0  0  0  0
 16 19  2  0  0  0  0
 18 20  2  0  0  0  0
 19 21  1  0  0  0  0
 19 35  1  0  0  0  0
 20 22  1  0  0  0  0
 20 36  1  0  0  0  0
 21 22  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53377440

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
406

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzMAAAEAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHgBQAAABrQjhngYzlJLIFECoAy1y9ASCiCkvYiQJiIGdJOmOYD6MnTGdIWhqtyKYi7cYiACOAAAAAAAAgAAAAAAAAAEAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[(2-bromobenzoyl)amino]-N-isobutyl-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-[[(2-bromophenyl)-oxomethyl]amino]-N-(2-methylpropyl)-4-oxazolecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[(2-bromobenzoyl)amino]-<I>N</I>-(2-methylpropyl)-1,3-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_NAME>
2-[(2-bromobenzoyl)amino]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[(2-bromophenyl)carbonylamino]-N-(2-methylpropyl)-1,3-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[(2-bromobenzoyl)amino]-N-isobutyl-oxazole-4-carboxamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H16BrN3O3/c1-9(2)7-17-14(21)12-8-22-15(18-12)19-13(20)10-5-3-4-6-11(10)16/h3-6,8-9H,7H2,1-2H3,(H,17,21)(H,18,19,20)

> <PUBCHEM_IUPAC_INCHIKEY>
WSHVOKKTODFCBQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
365.03750

> <PUBCHEM_MOLECULAR_FORMULA>
C15H16BrN3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
366.21

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)CNC(=O)C1=COC(=N1)NC(=O)C2=CC=CC=C2Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)CNC(=O)C1=COC(=N1)NC(=O)C2=CC=CC=C2Br

> <PUBCHEM_CACTVS_TPSA>
84.2

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.03750

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <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>
13  15  8
16  18  8
16  19  8
18  20  8
19  21  8
2  14  8
2  15  8
20  22  8
21  22  8
6  13  8
6  14  8

$$$$