24285161
  -OEChem-06302402122D

 32 33  0     0  0  0  0  0  0999 V2000
    6.0010   -4.0000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -0.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3110    3.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5380    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6910    4.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3100    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 32  1  0  0  0  0
  3 11  2  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 21  1  0  0  0  0
  6  9  2  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 14  2  0  0  0  0
  7 15  1  0  0  0  0
  8 12  2  0  0  0  0
  8 13  1  0  0  0  0
  8 16  1  0  0  0  0
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
 10 13  2  0  0  0  0
 10 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 25  1  0  0  0  0
 14 17  1  0  0  0  0
 15 18  2  0  0  0  0
 15 26  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 27  1  0  0  0  0
 18 19  1  0  0  0  0
 19 28  1  0  0  0  0
 20 29  1  0  0  0  0
 20 30  1  0  0  0  0
 20 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24285161

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgBQCAABrAyBmAAyxoLAAgCIAqVSUACCAAAlIgQIiAEGbOgIJjbClZOEcUhm9BHI25eYyaCeCBAAEAAIAAAQIAAgABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-(4-acetylphenyl)-5-bromo-2-hydroxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-(4-acetylphenyl)-5-bromo-2-hydroxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-(4-acetylphenyl)-5-bromo-2-hydroxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-(4-acetylphenyl)-5-bromo-2-hydroxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-bromanyl-N-(4-ethanoylphenyl)-2-oxidanyl-benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-(4-acetylphenyl)-5-bromo-2-hydroxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H12BrNO3/c1-9(18)10-2-5-12(6-3-10)17-15(20)13-8-11(16)4-7-14(13)19/h2-8,19H,1H3,(H,17,20)

> <PUBCHEM_IUPAC_INCHIKEY>
XUMWKBBLDOTKDT-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3>
3.6

> <PUBCHEM_EXACT_MASS>
333.00006

> <PUBCHEM_MOLECULAR_FORMULA>
C15H12BrNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
334.16

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

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

> <PUBCHEM_CACTVS_TPSA>
66.4

> <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  13  8
14  17  8
15  18  8
17  19  8
18  19  8
6  10  8
6  9  8
7  14  8
7  15  8
8  12  8
8  13  8
9  12  8

$$$$
