57525838
  -OEChem-04252403122D

 40 42  0     0  0  0  0  0  0999 V2000
    2.3660    3.4733    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.1073    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    1.7412    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -1.0110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    2.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    3.8625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.1073    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    1.3025    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    0.3520    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655    0.1458    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    2.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.9120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -0.8047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.1073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.1653   -1.9615    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4975   -2.7058    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.1439   -2.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8082   -3.6563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.4545   -3.1182    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7867   -3.8625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732    0.2647    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664   -0.2677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1793    0.2331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5861    0.7654    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2624   -0.8921    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8556   -1.4244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4873    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.7273    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.2973    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8908   -2.5779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5579   -1.7062    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3941   -4.1178    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0612   -3.2461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.9793   -4.4518    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 23  1  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 15  1  0  0  0  0
  4 20  1  0  0  0  0
  5 13  2  0  0  0  0
  6 14  2  0  0  0  0
  7 18  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  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 29  1  0  0  0  0
 11 30  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 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 19  2  0  0  0  0
 16 33  1  0  0  0  0
 17 18  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  1  0  0  0  0
 19 35  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 36  1  0  0  0  0
 22 25  2  0  0  0  0
 22 37  1  0  0  0  0
 24 26  2  0  0  0  0
 24 38  1  0  0  0  0
 25 26  1  0  0  0  0
 25 39  1  0  0  0  0
 26 40  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57525838

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
519

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
7

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB6OYAAAAAAAAAAAAAAAAAAAWAAAAAwYAAAAAAAAFgBQAAAHwAAAAAADAzhmBYwxoMABACIAqVSUACCCAAlIgAIiAGObMgMJjrEtbuGOajmxhHI6ce+3LLOAEABAAACAAAAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(3-phenoxypropyl)-5-(trifluoromethoxy)indoline-2,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-(3-phenoxypropyl)-5-(trifluoromethoxy)indole-2,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(3-phenoxypropyl)-5-(trifluoromethoxy)indole-2,3-dione

> <PUBCHEM_IUPAC_NAME>
1-(3-phenoxypropyl)-5-(trifluoromethoxy)indole-2,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(3-phenoxypropyl)-5-(trifluoromethyloxy)indole-2,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(3-phenoxypropyl)-5-(trifluoromethoxy)isatin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C18H14F3NO4/c19-18(20,21)26-13-7-8-15-14(11-13)16(23)17(24)22(15)9-4-10-25-12-5-2-1-3-6-12/h1-3,5-8,11H,4,9-10H2

> <PUBCHEM_IUPAC_INCHIKEY>
MPKNFMJBTXOJFD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.1

> <PUBCHEM_EXACT_MASS>
365.08749241

> <PUBCHEM_MOLECULAR_FORMULA>
C18H14F3NO4

> <PUBCHEM_MOLECULAR_WEIGHT>
365.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
C1=CC=C(C=C1)OCCCN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
C1=CC=C(C=C1)OCCCN2C3=C(C=C(C=C3)OC(F)(F)F)C(=O)C2=O

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
365.08749241

> <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

$$$$