57525868
  -OEChem-05102418152D

 40 42  0     0  0  0  0  0  0999 V2000
   13.7687   -2.4630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.5840   -3.2353    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.9964   -1.2783    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.4801    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    2.8461    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.1140    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -1.4319    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    1.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.4801    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    3.2353    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.6753    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -0.2752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -0.4814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.4801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -1.6382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653   -2.5887    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225   -0.8938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117   -2.0506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1439   -2.7949    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5010   -1.1001    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.7902   -2.2568    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.9801    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732   -0.3625    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664   -0.8949    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793   -0.3941    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861    0.1382    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1001    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.6701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7513   -3.0501    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3299   -0.3045    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3365   -3.3842    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9151   -0.6386    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 28  1  0  0  0  0
  3 28  1  0  0  0  0
  4 29  1  0  0  0  0
  5 29  1  0  0  0  0
  6 29  1  0  0  0  0
  7 17  1  0  0  0  0
  7 22  1  0  0  0  0
  8 15  2  0  0  0  0
  9 20  1  0  0  0  0
  9 29  1  0  0  0  0
 10 16  2  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 15  1  0  0  0  0
 12 14  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 30  1  0  0  0  0
 13 31  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 17 32  1  0  0  0  0
 17 33  1  0  0  0  0
 18 21  2  0  0  0  0
 18 34  1  0  0  0  0
 19 20  2  0  0  0  0
 19 35  1  0  0  0  0
 20 21  1  0  0  0  0
 21 36  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 23 26  1  0  0  0  0
 23 37  1  0  0  0  0
 24 27  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 25 28  1  0  0  0  0
 26 39  1  0  0  0  0
 27 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57525868

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
615

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
10

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OcAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHwAAAAAADAzhmBYwxoMABACIAqVSUACCCAAlIgAIiAGObMgOJjrEtbuHOajkxhHY6ce+3LLOIEABAAACAABAgAIAAAQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H11F6NO4/c19-17(20,21)10-1-3-11(4-2-10)28-8-7-25-14-6-5-12(29-18(22,23)24)9-13(14)15(26)16(25)27/h1-6,9H,7-8H2

> <PUBCHEM_IUPAC_INCHIKEY>
KQQVBMZVWJTEFB-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.6

> <PUBCHEM_EXACT_MASS>
419.05922680

> <PUBCHEM_MOLECULAR_FORMULA>
C18H11F6NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
419.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC(=CC=C1C(F)(F)F)OCCN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC(=CC=C1C(F)(F)F)OCCN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
419.05922680

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
12  14  8
12  18  8
14  19  8
18  21  8
19  20  8
20  21  8
22  23  8
22  24  8
23  26  8
24  27  8
25  26  8
25  27  8

$$$$