53239957
  -OEChem-05062405142D

 42 45  0     0  0  0  0  0  0999 V2000
    8.4333    2.7484    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.3203    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    9.7690    1.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.8585   -1.7979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1279   -1.3203    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -2.1250    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3203    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5443   -0.5155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8335    0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4798    0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8550    0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5013   -0.1031    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.1477   -0.6412    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1279   -1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7905    1.0536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1441    1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1226    1.7979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8370   -1.5917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1262   -0.4350    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5048   -2.3360    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.8203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7940   -1.1793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.4833   -2.1298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5478   -2.7484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4409    0.8964    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3087   -0.6924    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7369   -2.7143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7301    2.0532    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.2997    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3188    0.1543    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3122   -2.9253    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.1303    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.4007   -1.0514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8974   -2.5913    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9616    1.8492    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9585   -2.5558    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3552   -3.3378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1372   -2.9411    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  1  0  0  0  0
  2 23  1  0  0  0  0
  3 17  1  0  0  0  0
  3 39  1  0  0  0  0
  4 21  1  0  0  0  0
  4 28  1  0  0  0  0
  5 16  2  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  6 31  1  0  0  0  0
  7 13  1  0  0  0  0
  7 25  2  0  0  0  0
  8  9  1  0  0  0  0
  8 12  2  3  0  0  0
  8 16  1  0  0  0  0
  9 13  2  0  0  0  0
  9 19  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  2  0  0  0  0
 10 18  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  2  0  0  0  0
 12 29  1  0  0  0  0
 14 30  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  2  0  0  0  0
 17 20  1  0  0  0  0
 18 20  2  0  0  0  0
 18 32  1  0  0  0  0
 19 23  2  0  0  0  0
 19 33  1  0  0  0  0
 21 24  2  0  0  0  0
 22 26  1  0  0  0  0
 22 34  1  0  0  0  0
 23 25  1  0  0  0  0
 24 27  1  0  0  0  0
 24 35  1  0  0  0  0
 25 36  1  0  0  0  0
 26 27  2  0  0  0  0
 26 37  1  0  0  0  0
 27 38  1  0  0  0  0
 28 40  1  0  0  0  0
 28 41  1  0  0  0  0
 28 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53239957

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
617

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
2

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
3

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7MAAAGAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB0AAAHgBQCAABrATBmgY/tpLIFgCoAjN3dACCiCkxICQJ2CEuTPiMJvLGvZuEcChsxRPI+7fcyPAOoAACEAAIBABAAAQgABAIAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
5-bromo-3-[[3-bromo-4-hydroxy-5-(2-methoxyphenyl)phenyl]methylene]-1H-pyrrolo[2,3-b]pyridin-2-one

> <PUBCHEM_IUPAC_CAS_NAME>
5-bromo-3-[[3-bromo-4-hydroxy-5-(2-methoxyphenyl)phenyl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one

> <PUBCHEM_IUPAC_NAME_MARKUP>
5-bromo-3-[[3-bromo-4-hydroxy-5-(2-methoxyphenyl)phenyl]methylidene]-1<I>H</I>-pyrrolo[2,3-b]pyridin-2-one

> <PUBCHEM_IUPAC_NAME>
5-bromo-3-[[3-bromo-4-hydroxy-5-(2-methoxyphenyl)phenyl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
5-bromanyl-3-[[3-bromanyl-5-(2-methoxyphenyl)-4-oxidanyl-phenyl]methylidene]-1H-pyrrolo[2,3-b]pyridin-2-one

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
5-bromo-3-[3-bromo-4-hydroxy-5-(2-methoxyphenyl)benzylidene]-1H-pyrrolo[2,3-b]pyridin-2-one

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H14Br2N2O3/c1-28-18-5-3-2-4-13(18)14-6-11(8-17(23)19(14)26)7-16-15-9-12(22)10-24-20(15)25-21(16)27/h2-10,26H,1H3,(H,24,25,27)

> <PUBCHEM_IUPAC_INCHIKEY>
RIJBDOXTEPVDPJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.8

> <PUBCHEM_EXACT_MASS>
501.93507

> <PUBCHEM_MOLECULAR_FORMULA>
C21H14Br2N2O3

> <PUBCHEM_MOLECULAR_WEIGHT>
502.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=CC=CC=C1C2=C(C(=CC(=C2)C=C3C4=C(NC3=O)N=CC(=C4)Br)Br)O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=CC=CC=C1C2=C(C(=CC(=C2)C=C3C4=C(NC3=O)N=CC(=C4)Br)Br)O

> <PUBCHEM_CACTVS_TPSA>
71.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
499.93712

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  14  8
10  18  8
11  14  8
11  17  8
15  21  8
15  22  8
17  20  8
18  20  8
19  23  8
21  24  8
22  26  8
23  25  8
24  27  8
26  27  8
7  13  8
7  25  8
8  12  1
9  13  8
9  19  8

$$$$