57525831
  -OEChem-05052419332D

 37 39  0     0  0  0  0  0  0999 V2000
   12.7902   -2.4770    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.2598    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.6259    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.8938    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -1.6521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    1.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.2598    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    3.0151    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.4551    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -0.4954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.0646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -0.7016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.2598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -1.8584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653   -2.8089    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225   -1.1141    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.7598    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1439   -3.0151    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5010   -1.3203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117   -2.2708    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732   -0.5828    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664   -1.1151    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -0.6143    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861   -0.0820    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.3602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8798    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.4498    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513   -3.2704    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3299   -0.5247    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365   -3.6044    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151   -0.8588    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 26  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 15  1  0  0  0  0
  5 20  1  0  0  0  0
  6 13  2  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8 14  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  0  0  0  0
 11 15  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 19  2  0  0  0  0
 16 31  1  0  0  0  0
 17 18  2  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 19 33  1  0  0  0  0
 20 21  2  0  0  0  0
 20 22  1  0  0  0  0
 21 24  1  0  0  0  0
 21 34  1  0  0  0  0
 22 25  2  0  0  0  0
 22 35  1  0  0  0  0
 24 26  2  0  0  0  0
 24 36  1  0  0  0  0
 25 26  1  0  0  0  0
 25 37  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57525831

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
537

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OYAAEAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHwBAAAABrAzhmBYwxoMABACIAqVSUACCCAAlIgQIiAGObOgOJjrEtbuHOajkxhHY69e+3LLOAFABAAACAAAAoAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[2-(4-bromophenoxy)ethyl]-5-(trifluoromethoxy)indoline-2,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[2-(4-bromophenoxy)ethyl]-5-(trifluoromethoxy)indole-2,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[2-(4-bromophenoxy)ethyl]-5-(trifluoromethoxy)indole-2,3-dione

> <PUBCHEM_IUPAC_NAME>
1-[2-(4-bromophenoxy)ethyl]-5-(trifluoromethoxy)indole-2,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[2-(4-bromanylphenoxy)ethyl]-5-(trifluoromethyloxy)indole-2,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[2-(4-bromophenoxy)ethyl]-5-(trifluoromethoxy)isatin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H11BrF3NO4/c18-10-1-3-11(4-2-10)25-8-7-22-14-6-5-12(26-17(19,20)21)9-13(14)15(23)16(22)24/h1-6,9H,7-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
JFCLPYRSLISEHQ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.4

> <PUBCHEM_EXACT_MASS>
428.98235

> <PUBCHEM_MOLECULAR_FORMULA>
C17H11BrF3NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
430.2

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1OCCN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O)Br

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1OCCN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O)Br

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
428.98235

> <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>
0

> <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  12  8
10  16  8
12  17  8
16  19  8
17  18  8
18  19  8
20  21  8
20  22  8
21  24  8
22  25  8
24  26  8
25  26  8

$$$$