57525862
  -OEChem-05082402322D

 45 48  0     0  0  0  0  0  0999 V2000
    2.3660    2.5630    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    1.1970    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    0.8310    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.8600    1.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870    2.9523    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.1970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.4366   -2.0018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    0.3923    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.1474   -0.8450    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   12.7902   -2.5398    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -0.5582    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600    1.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -0.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764    2.0018    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.1970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.2334   -0.0201    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -1.7150    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5225   -1.1769    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2119   -0.2264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8547   -1.9212    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5010   -1.3831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1689   -0.6388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.8117   -2.3336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.6970    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4580   -1.7955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7472   -2.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9732   -0.6456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5664   -1.1779    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.0407    0.5692    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4621   -2.1764    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    0.3870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6259    0.2351    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0473   -2.5105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.9763   -0.0495    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.3976   -2.7951    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.1579   -3.1449    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.9398   -3.5416    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   15.3365   -2.7597    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 29  1  0  0  0  0
  3 29  1  0  0  0  0
  4 14  2  0  0  0  0
  5 16  2  0  0  0  0
  6 19  1  0  0  0  0
  6 29  1  0  0  0  0
  7 30  1  0  0  0  0
  7 31  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 14  1  0  0  0  0
  9 27  2  0  0  0  0
  9 30  1  0  0  0  0
 10 28  1  0  0  0  0
 10 30  2  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 18  1  0  0  0  0
 14 16  1  0  0  0  0
 15 20  2  0  0  0  0
 15 21  1  0  0  0  0
 17 22  2  0  0  0  0
 17 34  1  0  0  0  0
 18 19  2  0  0  0  0
 18 35  1  0  0  0  0
 19 22  1  0  0  0  0
 20 24  1  0  0  0  0
 20 36  1  0  0  0  0
 21 25  2  0  0  0  0
 21 37  1  0  0  0  0
 22 38  1  0  0  0  0
 23 24  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
 24 39  1  0  0  0  0
 25 40  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 31 43  1  0  0  0  0
 31 44  1  0  0  0  0
 31 45  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57525862

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
661

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADccB7OYAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB0AAAHwAAAAAADAzBmhY/1pcIFACoArV3dACCiCk1IqAJ2CGubNiMLrrE/fuENahsxhPI6ee+3PLOwEABAAACAACAgAIAAAQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(trifluoromethoxy)indoline-2,3-dione

> <PUBCHEM_IUPAC_CAS_NAME>
1-[[4-(2-methoxy-5-pyrimidinyl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione

> <PUBCHEM_IUPAC_NAME>
1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(trifluoromethoxy)indole-2,3-dione

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-[[4-(2-methoxypyrimidin-5-yl)phenyl]methyl]-5-(trifluoromethyloxy)indole-2,3-dione

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-[4-(2-methoxypyrimidin-5-yl)benzyl]-5-(trifluoromethoxy)isatin

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C21H14F3N3O4/c1-30-20-25-9-14(10-26-20)13-4-2-12(3-5-13)11-27-17-7-6-15(31-21(22,23)24)8-16(17)18(28)19(27)29/h2-10H,11H2,1H3

> <PUBCHEM_IUPAC_INCHIKEY>
URBNWVPUQVHHIN-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
429.09364042

> <PUBCHEM_MOLECULAR_FORMULA>
C21H14F3N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
429.3

> <PUBCHEM_OPENEYE_CAN_SMILES>
COC1=NC=C(C=N1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=O)C3=O

> <PUBCHEM_OPENEYE_ISO_SMILES>
COC1=NC=C(C=N1)C2=CC=C(C=C2)CN3C4=C(C=C(C=C4)OC(F)(F)F)C(=O)C3=O

> <PUBCHEM_CACTVS_TPSA>
81.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
429.09364042

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
31

> <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  28  8
10  30  8
11  13  8
11  17  8
13  18  8
15  20  8
15  21  8
17  22  8
18  19  8
19  22  8
20  24  8
21  25  8
23  24  8
23  25  8
26  27  8
26  28  8
9  27  8
9  30  8

$$$$