9861330
  -OEChem-10101305032D

 26 28  0     0  0  0  0  0  0999 V2000
    4.2690   -1.6970    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    6.0812   -0.5018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    1.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6648    0.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0812    1.1077    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6648    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6648    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030    0.8030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1648    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648   -0.5631    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1648    1.1690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6648    0.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2738    1.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.9230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548   -1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8548    1.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748   -1.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4748    1.7059    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  3 12  1  0  0  0  0
  3 26  1  0  0  0  0
  4 18  2  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  2  0  0  0  0
  7 11  2  0  0  0  0
  8  9  2  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 12  1  0  0  0  0
 10 20  1  0  0  0  0
 11 13  1  0  0  0  0
 12 13  2  0  0  0  0
 13 21  1  0  0  0  0
 14 16  2  0  0  0  0
 14 22  1  0  0  0  0
 15 17  2  0  0  0  0
 15 23  1  0  0  0  0
 16 18  1  0  0  0  0
 16 24  1  0  0  0  0
 17 18  1  0  0  0  0
 17 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9861330

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
451

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
0

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccByMAAAEAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgBAAAAHgBQCAABrAyBkAAwxoLABgCIAqRSQACCCAAhIgQIiAAHbOkOJiLGsZuNcChm0BlY+5fQUAMAAQAAAoEAFAACAAAFAgAoAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(7-bromo-5-hydroxy-3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
4-(7-bromo-5-hydroxy-3H-1,3-benzoxazol-2-ylidene)-1-cyclohexa-2,5-dienone

> <PUBCHEM_IUPAC_NAME>
4-(7-bromo-5-hydroxy-3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(7-bromanyl-5-oxidanyl-3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(7-bromo-5-hydroxy-3H-1,3-benzoxazol-2-ylidene)cyclohexa-2,5-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C13H8BrNO3/c14-10-5-9(17)6-11-12(10)18-13(15-11)7-1-3-8(16)4-2-7/h1-6,15,17H

> <PUBCHEM_IUPAC_INCHIKEY>
IVFWABSHZFOMIG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
2.5

> <PUBCHEM_EXACT_MASS>
304.968755

> <PUBCHEM_MOLECULAR_FORMULA>
C13H8BrNO3

> <PUBCHEM_MOLECULAR_WEIGHT>
306.11152

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=O)C=CC1=C2NC3=CC(=CC(=C3O2)Br)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=O)C=CC1=C2NC3=CC(=CC(=C3O2)Br)O

> <PUBCHEM_CACTVS_TPSA>
58.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.968755

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
14

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  12  8
11  13  8
12  13  8
6  10  8
6  7  8
7  11  8

$$$$