53316282
  -OEChem-04242418452D

 71 74  0     1  0  0  0  0  0999 V2000
    2.3660   -3.4510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.8170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -5.1830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -3.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   12.8923   -1.9510    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.8923   -3.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.6830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.1830    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.6830    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    6.3301    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
    5.4641   -0.8170    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
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    6.3301   -2.3170    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
    7.1962    3.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.8170    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
    4.5981   -2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.8170    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
    8.0622    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.8170    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
    7.1962    5.1830    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
   11.5263   -1.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8660   -4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1181    2.2656    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7196    1.5754    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4082    1.6004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8067    2.2907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.8996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -2.2093    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
    4.0611   -1.6270    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
    8.0622   -1.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297   -0.3420    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -4.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    3.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -2.5070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.9370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5991    4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7932    4.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.1970    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -2.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    5.8030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420    2.7200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    2.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220    1.6461    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 41  1  0  0  0  0
  2 41  1  0  0  0  0
  3 41  1  0  0  0  0
  4 42  1  0  0  0  0
  5 42  1  0  0  0  0
  6 42  1  0  0  0  0
  7 21  1  0  0  0  0
  7 37  1  0  0  0  0
  8 21  2  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 18  1  0  0  0  0
 10 12  1  0  0  0  0
 10 16  2  0  0  0  0
 11 16  1  0  0  0  0
 11 23  1  0  0  0  0
 11 53  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 43  1  0  0  0  0
 13 17  1  0  0  0  0
 13 44  1  0  0  0  0
 13 45  1  0  0  0  0
 14 15  2  0  0  0  0
 14 21  1  0  0  0  0
 15 19  1  0  0  0  0
 17 20  1  0  0  0  0
 17 46  1  0  0  0  0
 17 47  1  0  0  0  0
 18 22  1  0  0  0  0
 18 48  1  0  0  0  0
 18 49  1  0  0  0  0
 19 50  1  0  0  0  0
 19 51  1  0  0  0  0
 19 52  1  0  0  0  0
 20 27  2  0  0  0  0
 20 28  1  0  0  0  0
 22 24  2  0  0  0  0
 22 25  1  0  0  0  0
 23 26  1  0  0  0  0
 23 54  1  0  0  0  0
 23 55  1  0  0  0  0
 24 29  1  0  0  0  0
 24 56  1  0  0  0  0
 25 30  2  0  0  0  0
 25 57  1  0  0  0  0
 26 34  2  0  0  0  0
 26 35  1  0  0  0  0
 27 32  1  0  0  0  0
 27 58  1  0  0  0  0
 28 33  2  0  0  0  0
 28 59  1  0  0  0  0
 29 31  2  0  0  0  0
 29 60  1  0  0  0  0
 30 31  1  0  0  0  0
 30 61  1  0  0  0  0
 31 41  1  0  0  0  0
 32 36  2  0  0  0  0
 32 62  1  0  0  0  0
 33 36  1  0  0  0  0
 33 63  1  0  0  0  0
 34 38  1  0  0  0  0
 34 64  1  0  0  0  0
 35 39  2  0  0  0  0
 35 65  1  0  0  0  0
 36 66  1  0  0  0  0
 37 67  1  0  0  0  0
 37 68  1  0  0  0  0
 37 69  1  0  0  0  0
 38 40  2  0  0  0  0
 38 70  1  0  0  0  0
 39 40  1  0  0  0  0
 39 71  1  0  0  0  0
 40 42  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316282

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
957

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAAAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAAABUAAAHwAQAAAADCjBmBYzCIPABACoAiTSbACCAAEgAAAJiIEIBMiIJDqAuRGEMAhugAKIqUeYyOCOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
methyl 6-methyl-4-(2-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
6-methyl-4-(2-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylic acid methyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
methyl 6-methyl-4-(2-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-4<I>H</I>-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
methyl 6-methyl-4-(2-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
methyl 6-methyl-4-(2-phenylethyl)-1-[[4-(trifluoromethyl)phenyl]methyl]-2-[[4-(trifluoromethyl)phenyl]methylamino]-4H-pyrimidine-5-carboxylate

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H29F6N3O2/c1-20-27(28(41)42-2)26(17-12-21-6-4-3-5-7-21)39-29(38-18-22-8-13-24(14-9-22)30(32,33)34)40(20)19-23-10-15-25(16-11-23)31(35,36)37/h3-11,13-16,26H,12,17-19H2,1-2H3,(H,38,39)

> <PUBCHEM_IUPAC_INCHIKEY>
AWSLDXBGMPGPGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
589.21639615

> <PUBCHEM_MOLECULAR_FORMULA>
C31H29F6N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
589.6

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(N=C(N1CC2=CC=C(C=C2)C(F)(F)F)NCC3=CC=C(C=C3)C(F)(F)F)CCC4=CC=CC=C4)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(N=C(N1CC2=CC=C(C=C2)C(F)(F)F)NCC3=CC=C(C=C3)C(F)(F)F)CCC4=CC=CC=C4)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
589.21639615

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
42

> <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  13  3
20  27  8
20  28  8
22  24  8
22  25  8
24  29  8
25  30  8
26  34  8
26  35  8
27  32  8
28  33  8
29  31  8
30  31  8
32  36  8
33  36  8
34  38  8
35  39  8
38  40  8
39  40  8

$$$$