53316020
  -OEChem-05052423562D

 74 77  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
    3.3660   -4.4330    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
    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
   12.3923   -0.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.6603   -3.0670    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923   -2.0670    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
    4.5981   -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
    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
    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
   10.6603   -0.0670    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   -2.0670    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   -3.5670    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
   12.3923    0.9330    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5263   -3.5670    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2583   -1.5670    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
    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
    8.0622   -1.1870    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
   10.6603    0.5530    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
    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
   13.0123    0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.3923    1.5530    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7723    0.9330    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.2163   -4.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.0632   -3.8770    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8363   -3.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.5683   -2.1039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   13.7953   -1.2570    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.9483   -1.0300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 28  1  0  0  0  0
  2 39  1  0  0  0  0
  3 39  1  0  0  0  0
  4 39  1  0  0  0  0
  5 22  1  0  0  0  0
  5 40  1  0  0  0  0
  6 22  2  0  0  0  0
  7 36  1  0  0  0  0
  7 41  1  0  0  0  0
  8 37  1  0  0  0  0
  8 42  1  0  0  0  0
  9 38  1  0  0  0  0
  9 43  1  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 50  1  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 13 44  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 22  1  0  0  0  0
 17 20  1  0  0  0  0
 17 45  1  0  0  0  0
 17 46  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 47  1  0  0  0  0
 19 48  1  0  0  0  0
 19 49  1  0  0  0  0
 20 26  2  0  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 21 51  1  0  0  0  0
 21 52  1  0  0  0  0
 23 28  1  0  0  0  0
 23 53  1  0  0  0  0
 24 29  2  0  0  0  0
 24 54  1  0  0  0  0
 25 33  2  0  0  0  0
 25 34  1  0  0  0  0
 26 30  1  0  0  0  0
 26 55  1  0  0  0  0
 27 31  2  0  0  0  0
 27 56  1  0  0  0  0
 28 35  2  0  0  0  0
 29 35  1  0  0  0  0
 29 57  1  0  0  0  0
 30 32  2  0  0  0  0
 30 58  1  0  0  0  0
 31 32  1  0  0  0  0
 31 59  1  0  0  0  0
 32 39  1  0  0  0  0
 33 37  1  0  0  0  0
 33 60  1  0  0  0  0
 34 36  2  0  0  0  0
 34 61  1  0  0  0  0
 35 62  1  0  0  0  0
 36 38  1  0  0  0  0
 37 38  2  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
 41 66  1  0  0  0  0
 41 67  1  0  0  0  0
 41 68  1  0  0  0  0
 42 69  1  0  0  0  0
 42 70  1  0  0  0  0
 42 71  1  0  0  0  0
 43 72  1  0  0  0  0
 43 73  1  0  0  0  0
 43 74  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53316020

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
990

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
11

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OYAEAAAAAAAAAAAAAAAAAAAAAAAwYMEAAAAAAAABUAAAHwIQAAAADC7BmDYzDoPABACoAiTSbACCCAEgJQAJiIEOjsiNJzqFuxuEMCpvwBeKqUe4+L6OYAABKAAAQADAAAJQAACAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C31H31ClF3N3O5/c1-18-26(29(39)43-5)27(21-7-6-8-23(32)15-21)37-30(38(18)17-19-9-11-22(12-10-19)31(33,34)35)36-16-20-13-24(40-2)28(42-4)25(14-20)41-3/h6-15,27H,16-17H2,1-5H3,(H,36,37)

> <PUBCHEM_IUPAC_INCHIKEY>
MQGUWUBOJHQCEW-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
5.7

> <PUBCHEM_EXACT_MASS>
617.1904333

> <PUBCHEM_MOLECULAR_FORMULA>
C31H31ClF3N3O5

> <PUBCHEM_MOLECULAR_WEIGHT>
618.0

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

> <PUBCHEM_CACTVS_TPSA>
81.6

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
617.1904333

> <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>
13  18  3
18  23  8
18  24  8
20  26  8
20  27  8
23  28  8
24  29  8
25  33  8
25  34  8
26  30  8
27  31  8
28  35  8
29  35  8
30  32  8
31  32  8
33  37  8
34  36  8
36  38  8
37  38  8

$$$$