53316040
  -OEChem-05052420552D

 65 69  0     1  0  0  0  0  0999 V2000
    2.0000   -1.6830    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
    6.8301    3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.8301    1.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8170    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725   -1.8783    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4725   -3.4878    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.6830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.6830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301   -0.1830    0.0000 C   0  0  0  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
    7.1962   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1830    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
    6.3301    0.8170    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
    4.5981   -0.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    1.3170    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
    7.1962    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.6830    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
    3.7320   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -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
   11.5263   -2.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.0561   -2.6830    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
    5.4641   -2.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.2742   -0.7656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6728   -0.0754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -2.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9501    0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7101    0.8170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -1.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -1.2081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1350   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.6592    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4651    2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -4.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5170   -3.0977    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5170   -2.2683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    1.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    1.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    0.7801    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 38  1  0  0  0  0
  3 38  1  0  0  0  0
  4 38  1  0  0  0  0
  5 21  1  0  0  0  0
  5 40  1  0  0  0  0
  6 21  2  0  0  0  0
  7 33  1  0  0  0  0
  7 39  1  0  0  0  0
  8 35  1  0  0  0  0
  8 39  1  0  0  0  0
  9 13  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  2  0  0  0  0
 11 15  1  0  0  0  0
 11 20  1  0  0  0  0
 11 44  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 41  1  0  0  0  0
 13 14  2  0  0  0  0
 13 19  1  0  0  0  0
 14 21  1  0  0  0  0
 16 18  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 17 23  2  0  0  0  0
 17 24  1  0  0  0  0
 18 25  2  0  0  0  0
 18 26  1  0  0  0  0
 19 45  1  0  0  0  0
 19 46  1  0  0  0  0
 19 47  1  0  0  0  0
 20 22  1  0  0  0  0
 20 48  1  0  0  0  0
 20 49  1  0  0  0  0
 22 28  2  0  0  0  0
 22 31  1  0  0  0  0
 23 29  1  0  0  0  0
 23 50  1  0  0  0  0
 24 30  2  0  0  0  0
 24 51  1  0  0  0  0
 25 27  1  0  0  0  0
 25 52  1  0  0  0  0
 26 32  2  0  0  0  0
 26 53  1  0  0  0  0
 27 34  2  0  0  0  0
 27 38  1  0  0  0  0
 28 33  1  0  0  0  0
 28 54  1  0  0  0  0
 29 36  2  0  0  0  0
 30 36  1  0  0  0  0
 30 55  1  0  0  0  0
 31 37  2  0  0  0  0
 31 56  1  0  0  0  0
 32 34  1  0  0  0  0
 32 57  1  0  0  0  0
 33 35  2  0  0  0  0
 34 58  1  0  0  0  0
 35 37  1  0  0  0  0
 36 59  1  0  0  0  0
 37 60  1  0  0  0  0
 39 61  1  0  0  0  0
 39 62  1  0  0  0  0
 40 63  1  0  0  0  0
 40 64  1  0  0  0  0
 40 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316040

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
973

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OcAAAAAAAAAAAAAAAAAAASAAAAAwYMEAAAAAAEgBUAAAHwAQAAAADCzBmB8zDoPABACoAiTSbACCCAEgIAAJiIEOjMidJjqEuRukMCpuwBOOqUe42PKOIAADAAAAQABAAAYAAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H25F4N3O4/c1-17-25(27(37)38-2)26(20-6-4-8-22(30)13-20)35-28(34-14-18-9-10-23-24(12-18)40-16-39-23)36(17)15-19-5-3-7-21(11-19)29(31,32)33/h3-13,26H,14-16H2,1-2H3,(H,34,35)

> <PUBCHEM_IUPAC_INCHIKEY>
JZWRSAFLXHSGPG-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.1

> <PUBCHEM_EXACT_MASS>
555.17811894

> <PUBCHEM_MOLECULAR_FORMULA>
C29H25F4N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
555.5

> <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)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)F)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
72.4

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
555.17811894

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
40

> <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>
12  17  3
17  23  8
17  24  8
18  25  8
18  26  8
22  28  8
22  31  8
23  29  8
24  30  8
25  27  8
26  32  8
27  34  8
28  33  8
29  36  8
30  36  8
31  37  8
32  34  8
33  35  8
35  37  8

$$$$