53316045
  -OEChem-04252423352D

 68 72  0     1  0  0  0  0  0999 V2000
    2.3660   -2.5490    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -0.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.6962    3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.6962    1.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385   -1.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3385   -3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.6830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    7.1962   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9221   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932   -1.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1403   -0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5388   -0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8162    0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5762    0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1928   -1.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3957   -1.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5252    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.1233   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.3312    2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282    3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3830   -3.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   14.3830   -2.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081    1.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881    0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 38  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 41  1  0  0  0  0
  5 41  1  0  0  0  0
  6 41  1  0  0  0  0
  7 23  1  0  0  0  0
  7 43  1  0  0  0  0
  8 23  2  0  0  0  0
  9 36  1  0  0  0  0
  9 42  1  0  0  0  0
 10 39  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 22  1  0  0  0  0
 13 47  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 20  1  0  0  0  0
 16 23  1  0  0  0  0
 18 21  1  0  0  0  0
 18 45  1  0  0  0  0
 18 46  1  0  0  0  0
 19 24  2  0  0  0  0
 19 25  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 20 50  1  0  0  0  0
 21 28  2  0  0  0  0
 21 29  1  0  0  0  0
 22 26  1  0  0  0  0
 22 51  1  0  0  0  0
 22 52  1  0  0  0  0
 24 27  1  0  0  0  0
 24 53  1  0  0  0  0
 25 30  2  0  0  0  0
 25 54  1  0  0  0  0
 26 33  2  0  0  0  0
 26 34  1  0  0  0  0
 27 31  2  0  0  0  0
 27 38  1  0  0  0  0
 28 32  1  0  0  0  0
 28 55  1  0  0  0  0
 29 35  2  0  0  0  0
 29 56  1  0  0  0  0
 30 31  1  0  0  0  0
 30 57  1  0  0  0  0
 31 58  1  0  0  0  0
 32 37  2  0  0  0  0
 32 41  1  0  0  0  0
 33 36  1  0  0  0  0
 33 59  1  0  0  0  0
 34 40  2  0  0  0  0
 34 60  1  0  0  0  0
 35 37  1  0  0  0  0
 35 61  1  0  0  0  0
 36 39  2  0  0  0  0
 37 62  1  0  0  0  0
 39 40  1  0  0  0  0
 40 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>
53316045

> <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>
AAADceB7OcAAAAAAAAAAAAAAAAAAASAAAAAwYMEAAAAAAEgBUAAAHwAQAAAADCzBmBczDoPABACoAiTSbACCCAEgIAAJiIEOjMidJjqEuRukMCpuwBOOqUe42PKOIAADAAAAQABAAAYAAACAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
6-methyl-2-(piperonylamino)-1-[3-(trifluoromethyl)benzyl]-4-[3-(trifluoromethyl)phenyl]-4H-pyrimidine-5-carboxylic acid methyl ester

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

> <PUBCHEM_IUPAC_INCHIKEY>
VELVIYHNZUCFES-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=C2)C(F)(F)F)NCC3=CC4=C(C=C3)OCO4)C5=CC(=CC=C5)C(F)(F)F)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(N=C(N1CC2=CC(=CC=C2)C(F)(F)F)NCC3=CC4=C(C=C3)OCO4)C5=CC(=CC=C5)C(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  24  8
19  25  8
21  28  8
21  29  8
24  27  8
25  30  8
26  33  8
26  34  8
27  31  8
28  32  8
29  35  8
30  31  8
32  37  8
33  36  8
34  40  8
35  37  8
36  39  8
39  40  8

$$$$