53316232
  -OEChem-05112401232D

 68 72  0     1  0  0  0  0  0999 V2000
    4.0981   -3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.0981   -1.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.4282    2.5490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.4282    0.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6065   -1.0123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.6065   -2.6217    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.8170    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.1901   -1.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    0.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841    1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441    1.6830    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    1.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6510   -2.2317    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.6510   -1.4023    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 30  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 34  1  0  0  0  0
  5 34  1  0  0  0  0
  6 34  1  0  0  0  0
  7 24  1  0  0  0  0
  7 43  1  0  0  0  0
  8 24  2  0  0  0  0
  9 39  1  0  0  0  0
  9 42  1  0  0  0  0
 10 40  1  0  0  0  0
 10 42  1  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  2  0  0  0  0
 13 17  1  0  0  0  0
 13 23  1  0  0  0  0
 13 50  1  0  0  0  0
 14 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 44  1  0  0  0  0
 15 16  2  0  0  0  0
 15 21  1  0  0  0  0
 16 24  1  0  0  0  0
 18 20  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 22  1  0  0  0  0
 19 25  2  0  0  0  0
 20 26  1  0  0  0  0
 20 28  2  0  0  0  0
 21 47  1  0  0  0  0
 21 48  1  0  0  0  0
 21 49  1  0  0  0  0
 22 29  2  0  0  0  0
 22 30  1  0  0  0  0
 23 27  1  0  0  0  0
 23 51  1  0  0  0  0
 23 52  1  0  0  0  0
 25 31  1  0  0  0  0
 25 53  1  0  0  0  0
 26 33  2  0  0  0  0
 26 34  1  0  0  0  0
 27 35  2  0  0  0  0
 27 37  1  0  0  0  0
 28 36  1  0  0  0  0
 28 54  1  0  0  0  0
 29 32  1  0  0  0  0
 29 55  1  0  0  0  0
 31 32  2  0  0  0  0
 31 56  1  0  0  0  0
 32 57  1  0  0  0  0
 33 38  1  0  0  0  0
 33 58  1  0  0  0  0
 35 39  1  0  0  0  0
 35 59  1  0  0  0  0
 36 38  2  0  0  0  0
 36 60  1  0  0  0  0
 37 41  2  0  0  0  0
 37 61  1  0  0  0  0
 38 62  1  0  0  0  0
 39 40  2  0  0  0  0
 40 41  1  0  0  0  0
 41 63  1  0  0  0  0
 42 64  1  0  0  0  0
 42 65  1  0  0  0  0
 43 66  1  0  0  0  0
 43 67  1  0  0  0  0
 43 68  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316232

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
1060

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
11

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OcAAAAAAAAAAAAAAAAAAASAAAAAwYMEAAAAAAEgBUAAAHwAQAAAADCzBmBczDoPABACoAiTSbACCCAEgIAAJiIEOjMidJjqEuRukMCpuwBOOqUe42LKOoAABAAAQQABAAAIAACCAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 2-(1,3-benzodioxol-5-ylmethylamino)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
2-(1,3-benzodioxol-5-ylmethylamino)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 2-(1,3-benzodioxol-5-ylmethylamino)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4<I>H</I>-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 2-(1,3-benzodioxol-5-ylmethylamino)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 2-(1,3-benzodioxol-5-ylmethylamino)-6-methyl-4-[2-(trifluoromethyl)phenyl]-1-[[2-(trifluoromethyl)phenyl]methyl]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyl-2-(piperonylamino)-1-[2-(trifluoromethyl)benzyl]-4-[2-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C30H25F6N3O4/c1-17-25(27(40)41-2)26(20-8-4-6-10-22(20)30(34,35)36)38-28(37-14-18-11-12-23-24(13-18)43-16-42-23)39(17)15-19-7-3-5-9-21(19)29(31,32)33/h3-13,26H,14-16H2,1-2H3,(H,37,38)

> <PUBCHEM_IUPAC_INCHIKEY>
DBRDHSZCPJOJKV-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.8

> <PUBCHEM_EXACT_MASS>
605.17492526

> <PUBCHEM_MOLECULAR_FORMULA>
C30H25F6N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
605.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(N=C(N1CC2=CC=CC=C2C(F)(F)F)NCC3=CC4=C(C=C3)OCO4)C5=CC=CC=C5C(F)(F)F)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(N=C(N1CC2=CC=CC=C2C(F)(F)F)NCC3=CC4=C(C=C3)OCO4)C5=CC=CC=C5C(F)(F)F)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
72.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
605.17492526

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
43

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
14  19  3
19  22  8
19  25  8
20  26  8
20  28  8
22  29  8
25  31  8
26  33  8
27  35  8
27  37  8
28  36  8
29  32  8
31  32  8
33  38  8
35  39  8
36  38  8
37  41  8
39  40  8
40  41  8

$$$$