53316198
  -OEChem-05112408072D

 65 68  0     1  0  0  0  0  0999 V2000
    5.4641    4.9330    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -4.5670    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.9641   -4.9330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.9641   -3.2010    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    1.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   10.7942    0.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    8.7942    0.4330    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    0.4330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    1.9330    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0670    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9330    0.0000 C   0  0  3  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
    4.5981    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5670    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
    5.4641    1.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0622   -0.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.9330    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
    4.5981    2.4330    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
    8.9282   -1.0670    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
    3.7320   -4.0670    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
    5.4641   -4.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -2.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9282   -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
    5.4641    3.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -1.0670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942    0.4330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -2.5670    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
    2.0000    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.6496    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -1.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4220   -0.5301    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951   -1.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0420   -1.6039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4607   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6636   -0.0920    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    2.1230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.4470    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -4.6870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.7430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -2.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3913   -2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3291   -3.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -0.7570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.7942   -3.1870    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.1972   -2.3770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    1.4700    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    1.2430    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    0.3961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 36  1  0  0  0  0
  2 30  1  0  0  0  0
  3 30  1  0  0  0  0
  4 30  1  0  0  0  0
  5 38  1  0  0  0  0
  6 38  1  0  0  0  0
  7 38  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 24  2  0  0  0  0
 18 25  1  0  0  0  0
 19 23  1  0  0  0  0
 19 27  2  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 26  1  0  0  0  0
 21 49  1  0  0  0  0
 21 50  1  0  0  0  0
 23 28  2  0  0  0  0
 23 30  1  0  0  0  0
 24 31  1  0  0  0  0
 24 51  1  0  0  0  0
 25 32  2  0  0  0  0
 25 52  1  0  0  0  0
 26 29  1  0  0  0  0
 26 34  2  0  0  0  0
 27 33  1  0  0  0  0
 27 53  1  0  0  0  0
 28 35  1  0  0  0  0
 28 54  1  0  0  0  0
 29 37  2  0  0  0  0
 29 38  1  0  0  0  0
 31 36  2  0  0  0  0
 31 55  1  0  0  0  0
 32 36  1  0  0  0  0
 32 56  1  0  0  0  0
 33 35  2  0  0  0  0
 33 57  1  0  0  0  0
 34 39  1  0  0  0  0
 34 58  1  0  0  0  0
 35 59  1  0  0  0  0
 37 40  1  0  0  0  0
 37 60  1  0  0  0  0
 39 40  2  0  0  0  0
 39 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>
53316198

> <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>
AAADceB7McAEAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAAABUAAAHwIQAAAADCrBmDYzCIPABACoAiTSbACCAAEgBQAJiIEIBsiIJDqBuxGEMAhugAKIqUeYyKCOhAAAAAAQAAAIAAAAACAAAAAAAAAAAA==

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

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

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

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

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

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(4-chlorophenyl)-6-methyl-1-[2-(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(18-11-13-21(30)14-12-18)38-27(37-15-19-7-3-5-9-22(19)28(31,32)33)39(17)16-20-8-4-6-10-23(20)29(34,35)36/h3-14,25H,15-16H2,1-2H3,(H,37,38)

> <PUBCHEM_IUPAC_INCHIKEY>
NARJLSIEYUFQMI-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=CC=C2C(F)(F)F)NCC3=CC=CC=C3C(F)(F)F)C4=CC=C(C=C4)Cl)C(=O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(N=C(N1CC2=CC=CC=C2C(F)(F)F)NCC3=CC=CC=C3C(F)(F)F)C4=CC=C(C=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  24  8
18  25  8
19  23  8
19  27  8
23  28  8
24  31  8
25  32  8
26  29  8
26  34  8
27  33  8
28  35  8
29  37  8
31  36  8
32  36  8
33  35  8
34  39  8
37  40  8
39  40  8

$$$$