54788888
  -OEChem-05102415242D

 42 43  0     0  0  0  0  0  0999 V2000
    6.3301   -3.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -1.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    4.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690    1.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    5.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -0.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656    3.4750    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -2.4631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -3.5369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  9  1  0  0  0  0
  2 22  1  0  0  0  0
  3 16  1  0  0  0  0
  3 24  1  0  0  0  0
  4 12  2  0  0  0  0
  5 20  2  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 32  1  0  0  0  0
  7 15  1  0  0  0  0
  7 34  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
  9 14  2  0  0  0  0
 10 13  1  0  0  0  0
 10 15  2  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 26  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 19  1  0  0  0  0
 14 28  1  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 17 21  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  2  0  0  0  0
 18 31  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  1  0  0  0  0
 22 23  1  0  0  0  0
 22 35  1  0  0  0  0
 22 36  1  0  0  0  0
 23 25  2  0  0  0  0
 23 37  1  0  0  0  0
 24 38  1  0  0  0  0
 24 39  1  0  0  0  0
 24 40  1  0  0  0  0
 25 41  1  0  0  0  0
 25 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54788888

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
625

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgBYAAABjAThmAYyBoBiBACIAqFWUAKCCAAkIAIaqIFGDOgsJjaEtR+COWDm4BEIqYeYyCCOAAAAAAAIAAAAAAAAABAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-allyloxy-N'-[(E)-(3-bromo-5-methoxy-4-oxo-cyclohexa-2,5-dien-1-ylidene)methyl]benzohydrazide

> <PUBCHEM_IUPAC_CAS_NAME>
N'-[(E)-(3-bromo-5-methoxy-4-oxo-1-cyclohexa-2,5-dienylidene)methyl]-2-prop-2-enoxybenzohydrazide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>&apos;-[(<I>E</I>)-(3-bromo-5-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-prop-2-enoxybenzohydrazide

> <PUBCHEM_IUPAC_NAME>
N'-[(E)-(3-bromo-5-methoxy-4-oxocyclohexa-2,5-dien-1-ylidene)methyl]-2-prop-2-enoxybenzohydrazide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N'-[(E)-(3-bromanyl-5-methoxy-4-oxidanylidene-cyclohexa-2,5-dien-1-ylidene)methyl]-2-prop-2-enoxy-benzohydrazide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-allyloxy-N'-[(E)-(3-bromo-4-keto-5-methoxy-cyclohexa-2,5-dien-1-ylidene)methyl]benzohydrazide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17BrN2O4/c1-3-8-25-15-7-5-4-6-13(15)18(23)21-20-11-12-9-14(19)17(22)16(10-12)24-2/h3-7,9-11,20H,1,8H2,2H3,(H,21,23)/b12-11-

> <PUBCHEM_IUPAC_INCHIKEY>
SITJECNBJFQWGW-QXMHVHEDSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
404.03717

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17BrN2O4

> <PUBCHEM_MOLECULAR_WEIGHT>
405.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC(=CNNC(=O)C2=CC=CC=C2OCC=C)C=C(C1=O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=C/C(=C\NNC(=O)C2=CC=CC=C2OCC=C)/C=C(C1=O)Br

> <PUBCHEM_CACTVS_TPSA>
76.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
404.03717

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
25

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <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>
11  18  8
14  19  8
18  19  8
8  11  8
8  9  8
9  14  8

$$$$