16194533
  -OEChem-05052411512D

 40 42  0     1  0  0  0  0  0999 V2000
    2.0000   -0.0002    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.9998    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.5172   -2.9998    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8744   -1.3050    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4998    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.4580   -0.5002    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    9.8744    0.3045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580   -0.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1851   -2.2555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1636   -2.4617    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.0002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4998    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7397   -1.0525    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.4118    0.6137    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.6234    0.8714    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580   -1.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0780   -0.5002    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4580    0.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592   -1.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0357   -3.0684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7703   -2.5896    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2914   -1.8550    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.1198    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.6202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350    1.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.8098    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 23  1  0  0  0  0
  3 14  2  0  0  0  0
  4 20  2  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 18  1  0  0  0  0
  6 37  1  0  0  0  0
  7  8  1  0  0  0  0
  7 11  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 10  2  0  0  0  0
  9 12  1  0  0  0  0
 10 13  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 15  2  0  0  0  0
 12 31  1  0  0  0  0
 13 16  2  0  0  0  0
 13 32  1  0  0  0  0
 14 17  1  0  0  0  0
 15 16  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
 18 19  2  0  0  0  0
 18 38  1  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 20 22  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 24  2  0  0  0  0
 23 24  1  0  0  0  0
 24 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16194533

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
653

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
2

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7MAAAGAAAAAAAAAAAAAAAAWAAAAAwQAAAAAAAAFgBAAAAHgBQAAABjCzBmAQywIPAAACIAqVWUACCAAAhAgAIiIEIZOgoICLAkZGEIAhglgDIyccQgIAOAACAQAACAAAAAQCAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
(6E)-6-[[(1-acetyl-2-methyl-indolin-5-yl)amino]methylene]-2,4-dibromo-cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_CAS_NAME>
(6E)-6-[[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)amino]methylidene]-2,4-dibromo-1-cyclohexa-2,4-dienone

> <PUBCHEM_IUPAC_NAME_MARKUP>
(6<I>E</I>)-6-[[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)amino]methylidene]-2,4-dibromocyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_NAME>
(6E)-6-[[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)amino]methylidene]-2,4-dibromocyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
(6E)-2,4-bis(bromanyl)-6-[[(1-ethanoyl-2-methyl-2,3-dihydroindol-5-yl)amino]methylidene]cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
(6E)-6-[[(1-acetyl-2-methyl-indolin-5-yl)amino]methylene]-2,4-dibromo-cyclohexa-2,4-dien-1-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H16Br2N2O2/c1-10-5-12-7-15(3-4-17(12)22(10)11(2)23)21-9-13-6-14(19)8-16(20)18(13)24/h3-4,6-10,21H,5H2,1-2H3/b13-9+

> <PUBCHEM_IUPAC_INCHIKEY>
OWRRMXMXMHCOEO-UKTHLTGXSA-N

> <PUBCHEM_XLOGP3_AA>
4

> <PUBCHEM_EXACT_MASS>
451.95580

> <PUBCHEM_MOLECULAR_FORMULA>
C18H16Br2N2O2

> <PUBCHEM_MOLECULAR_WEIGHT>
452.1

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CC2=C(N1C(=O)C)C=CC(=C2)NC=C3C=C(C=C(C3=O)Br)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1CC2=C(N1C(=O)C)C=CC(=C2)N/C=C/3\C=C(C=C(C3=O)Br)Br

> <PUBCHEM_CACTVS_TPSA>
49.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
449.95785

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
10  13  8
12  15  8
13  16  8
15  16  8
7  11  3
9  10  8
9  12  8

$$$$