9592443
  -OEChem-04252408382D

 41 42  0     0  0  0  0  0  0999 V2000
    8.5991    5.9050    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    1.4050    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369   -2.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -5.5950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -1.0950    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.9050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -0.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -1.0950    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -2.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -0.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -1.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4030   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -4.0950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2690   -4.5950    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.9050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    3.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    4.4050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7890    1.9876    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3905    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5571   -0.6319    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4040   -0.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1771    0.4419    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -2.7850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    2.2850    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -1.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6720   -4.4050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    3.0950    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0021    4.7150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8059   -5.9050    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 11  2  0  0  0  0
  3 14  1  0  0  0  0
  3 40  1  0  0  0  0
  4 22  1  0  0  0  0
  4 41  1  0  0  0  0
  5 16  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  2  0  0  0  0
  8 16  1  0  0  0  0
  8 36  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 15  1  0  0  0  0
 12 18  2  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 20  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 17 21  2  0  0  0  0
 17 32  1  0  0  0  0
 18 23  1  0  0  0  0
 18 33  1  0  0  0  0
 19 24  2  0  0  0  0
 19 34  1  0  0  0  0
 20 22  2  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 21 37  1  0  0  0  0
 23 25  2  0  0  0  0
 24 25  1  0  0  0  0
 24 38  1  0  0  0  0
 25 39  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9592443

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
514

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
4

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAEAAAAAAAAAAAAAAAAAAAAAAwYAAAAAAAAAABQAAAHgBYCAABrAyBmAAyxoLiAgCoAyVyUACSAAAlIgQaiAE2bOgIJzbClZOEcUhn/BXI25eY/CTOIAAACAEIAABAAAAQAhAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[(E)-[3-(3-bromoanilino)-1-methyl-3-oxo-propylidene]amino]-2,4-dihydroxy-benzamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[(E)-[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[(<I>E</I>)-[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide

> <PUBCHEM_IUPAC_NAME>
N-[(E)-[4-(3-bromoanilino)-4-oxobutan-2-ylidene]amino]-2,4-dihydroxybenzamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[(E)-[4-[(3-bromophenyl)amino]-4-oxidanylidene-butan-2-ylidene]amino]-2,4-bis(oxidanyl)benzamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[(E)-[3-(3-bromoanilino)-3-keto-1-methyl-propylidene]amino]-2,4-dihydroxy-benzamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H16BrN3O4/c1-10(7-16(24)19-12-4-2-3-11(18)8-12)20-21-17(25)14-6-5-13(22)9-15(14)23/h2-6,8-9,22-23H,7H2,1H3,(H,19,24)(H,21,25)/b20-10+

> <PUBCHEM_IUPAC_INCHIKEY>
AUNWCGMECANLHN-KEBDBYFISA-N

> <PUBCHEM_XLOGP3_AA>
2.9

> <PUBCHEM_EXACT_MASS>
405.03242

> <PUBCHEM_MOLECULAR_FORMULA>
C17H16BrN3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
406.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC(=NNC(=O)C1=C(C=C(C=C1)O)O)CC(=O)NC2=CC(=CC=C2)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C/C(=N\NC(=O)C1=C(C=C(C=C1)O)O)/CC(=O)NC2=CC(=CC=C2)Br

> <PUBCHEM_CACTVS_TPSA>
111

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
405.03242

> <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>
12  18  8
12  19  8
13  14  8
13  17  8
14  20  8
17  21  8
18  23  8
19  24  8
20  22  8
21  22  8
23  25  8
24  25  8

$$$$