53316263
  -OEChem-05082412242D

 65 68  0     1  0  0  0  0  0999 V2000
    8.0622    4.4330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    1.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.6603    0.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.6602    0.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.0670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660   -4.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660   -2.7010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    0.9330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.4330    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    5.4641   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -0.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -3.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -1.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    1.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5422   -2.1496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.9407   -1.4593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -1.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -0.0301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -0.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -1.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3267    0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5297    0.4080    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    2.6230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.9470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -3.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9272    4.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.2573   -1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.0530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -0.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -2.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -1.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1760    1.9700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291    1.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5560    0.8961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 29  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 37  1  0  0  0  0
  5 39  1  0  0  0  0
  6 39  1  0  0  0  0
  7 39  1  0  0  0  0
  8 22  1  0  0  0  0
  8 41  1  0  0  0  0
  9 22  2  0  0  0  0
 10 14  1  0  0  0  0
 10 16  1  0  0  0  0
 10 17  1  0  0  0  0
 11 13  1  0  0  0  0
 11 16  2  0  0  0  0
 12 16  1  0  0  0  0
 12 21  1  0  0  0  0
 12 45  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 42  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 22  1  0  0  0  0
 17 19  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 26  2  0  0  0  0
 19 27  1  0  0  0  0
 20 46  1  0  0  0  0
 20 47  1  0  0  0  0
 20 48  1  0  0  0  0
 21 25  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 29  1  0  0  0  0
 23 51  1  0  0  0  0
 24 30  2  0  0  0  0
 24 52  1  0  0  0  0
 25 28  1  0  0  0  0
 25 34  2  0  0  0  0
 26 31  1  0  0  0  0
 26 53  1  0  0  0  0
 27 32  2  0  0  0  0
 27 54  1  0  0  0  0
 28 36  2  0  0  0  0
 28 37  1  0  0  0  0
 29 35  2  0  0  0  0
 30 35  1  0  0  0  0
 30 55  1  0  0  0  0
 31 33  2  0  0  0  0
 31 56  1  0  0  0  0
 32 33  1  0  0  0  0
 32 57  1  0  0  0  0
 33 39  1  0  0  0  0
 34 38  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 36 40  1  0  0  0  0
 36 60  1  0  0  0  0
 38 40  2  0  0  0  0
 38 61  1  0  0  0  0
 40 62  1  0  0  0  0
 41 63  1  0  0  0  0
 41 64  1  0  0  0  0
 41 65  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316263

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
977

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7McAEAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAAABUAAAHwIQAAAADCrBmDYzCIPABACoAiTSbACCAAEgBQAJiIEIBsiIJDqBuxGEMAhugAKIqUeYyKCOwAAAIAAQAACAAABAACAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C29H24ClF6N3O2/c1-17-24(26(40)41-2)25(19-7-5-8-22(30)14-19)38-27(37-15-20-6-3-4-9-23(20)29(34,35)36)39(17)16-18-10-12-21(13-11-18)28(31,32)33/h3-14,25H,15-16H2,1-2H3,(H,37,38)

> <PUBCHEM_IUPAC_INCHIKEY>
JAEZKAXWKYTEMD-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
6.7

> <PUBCHEM_EXACT_MASS>
595.1461237

> <PUBCHEM_MOLECULAR_FORMULA>
C29H24ClF6N3O2

> <PUBCHEM_MOLECULAR_WEIGHT>
596.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(N=C(N1CC2=CC=C(C=C2)C(F)(F)F)NCC3=CC=CC=C3C(F)(F)F)C4=CC(=CC=C4)Cl)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(N=C(N1CC2=CC=C(C=C2)C(F)(F)F)NCC3=CC=CC=C3C(F)(F)F)C4=CC(=CC=C4)Cl)C(=O)OC

> <PUBCHEM_CACTVS_TPSA>
53.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
595.1461237

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
41

> <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>
13  18  3
18  23  8
18  24  8
19  26  8
19  27  8
23  29  8
24  30  8
25  28  8
25  34  8
26  31  8
27  32  8
28  36  8
29  35  8
30  35  8
31  33  8
32  33  8
34  38  8
36  40  8
38  40  8

$$$$