5430390
  -OEChem-05082404142D

 43 44  0     0  0  0  0  0  0999 V2000
    2.0000   -5.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.5000    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -3.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.0000    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -5.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    4.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5062    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8862    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    6.0369    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    5.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    4.9631    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    3.8100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.1900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -2.3100    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.6900    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -6.1200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 24  1  0  0  0  0
  2 25  1  0  0  0  0
  3 10  2  0  0  0  0
  4 19  2  0  0  0  0
  5 22  2  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 34  1  0  0  0  0
  7  8  1  0  0  0  0
  7 19  1  0  0  0  0
  7 39  1  0  0  0  0
  8 21  1  0  0  0  0
  8 41  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 18  2  0  0  0  0
 16 36  1  0  0  0  0
 17 37  1  0  0  0  0
 18 38  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 20 23  1  0  0  0  0
 21 40  1  0  0  0  0
 22 24  1  0  0  0  0
 23 25  2  0  0  0  0
 23 42  1  0  0  0  0
 24 26  2  0  0  0  0
 25 26  1  0  0  0  0
 26 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5430390

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
675

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
3

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAGAAAAAAAAAAAAAAAAAAAAAAwQAAAAAAAAAABAAAAHgBYAAABjQzBmAQywILiAACIAqVWUACCAAAlAgIaqIEAZOgoIDLAlZGEIQhglADIyccYiQCeCAAAAAAAAAAQAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[4-[[[(E)-(3,5-dibromo-6-oxo-cyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]phenyl]-2-methyl-propanamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[4-[[[(E)-(3,5-dibromo-6-oxo-1-cyclohexa-2,4-dienylidene)methyl]hydrazo]-oxomethyl]phenyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[4-[[[(<I>E</I>)-(3,5-dibromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]phenyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_NAME>
N-[4-[[[(E)-(3,5-dibromo-6-oxocyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]phenyl]-2-methylpropanamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[4-[[[(E)-[3,5-bis(bromanyl)-6-oxidanylidene-cyclohexa-2,4-dien-1-ylidene]methyl]amino]carbamoyl]phenyl]-2-methyl-propanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[4-[[[(E)-(3,5-dibromo-6-keto-cyclohexa-2,4-dien-1-ylidene)methyl]amino]carbamoyl]phenyl]-2-methyl-propionamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H17Br2N3O3/c1-10(2)17(25)22-14-5-3-11(4-6-14)18(26)23-21-9-12-7-13(19)8-15(20)16(12)24/h3-10,21H,1-2H3,(H,22,25)(H,23,26)/b12-9+

> <PUBCHEM_IUPAC_INCHIKEY>
UNAMHVHOGXUWNQ-FMIVXFBMSA-N

> <PUBCHEM_XLOGP3_AA>
4.5

> <PUBCHEM_EXACT_MASS>
482.96162

> <PUBCHEM_MOLECULAR_FORMULA>
C18H17Br2N3O3

> <PUBCHEM_MOLECULAR_WEIGHT>
483.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(C)C(=O)NC1=CC=C(C=C1)C(=O)NNC=C2C=C(C=C(C2=O)Br)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC(C)C(=O)NC1=CC=C(C=C1)C(=O)NN/C=C/2\C=C(C=C(C2=O)Br)Br

> <PUBCHEM_CACTVS_TPSA>
87.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
480.96367

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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>
13  15  8
13  16  8
14  17  8
14  18  8
15  17  8
16  18  8

$$$$