60726
  -OEChem-05092407272D

 32 33  0     0  0  0  0  0  0999 V2000
    2.0000   -1.6550    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.3450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.1550    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.1550    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.6550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.4650    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    0.1550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.2750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972    0.0350    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 11  2  0  0  0  0
  3 17  1  0  0  0  0
  3 32  1  0  0  0  0
  4 17  2  0  0  0  0
  5  8  1  0  0  0  0
  5 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  2  0  0  0  0
  9 17  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
 10 14  2  0  0  0  0
 10 23  1  0  0  0  0
 11 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 24  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 25  1  0  0  0  0
 15 18  1  0  0  0  0
 15 28  1  0  0  0  0
 16 19  2  0  0  0  0
 16 29  1  0  0  0  0
 18 20  2  0  0  0  0
 18 30  1  0  0  0  0
 19 20  1  0  0  0  0
 19 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
60726

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgBQCAABrAyBmAAwyIBAAgCIAqTSSACCAAAkAAQIiAEAROgIIDqAlZGAYYBkwAEIy9e8yPCOAgACAAACAAAEAAQAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_CAS_NAME>
2-[2-amino-3-[(4-bromophenyl)-oxomethyl]phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_NAME>
2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-[2-azanyl-3-(4-bromophenyl)carbonyl-phenyl]ethanoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-[2-amino-3-(4-bromobenzoyl)phenyl]acetic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12BrNO3/c16-11-6-4-9(5-7-11)15(20)12-3-1-2-10(14(12)17)8-13(18)19/h1-7H,8,17H2,(H,18,19)

> <PUBCHEM_IUPAC_INCHIKEY>
ZBPLOVFIXSTCRZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.3

> <PUBCHEM_EXACT_MASS>
333.00006

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12BrNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
334.16

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=C(C(=C1)C(=O)C2=CC=C(C=C2)Br)N)CC(=O)O

> <PUBCHEM_CACTVS_TPSA>
80.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
333.00006

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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
12  14  8
13  15  8
13  16  8
15  18  8
16  19  8
18  20  8
19  20  8
6  10  8
6  8  8
7  12  8
7  8  8

$$$$