69608167
  -OEChem-04252409332D

 50 52  0     0  0  0  0  0  0999 V2000
    2.8660   -1.1830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    4.8170    0.0000 Si  0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -5.6830    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.1830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.8170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962    3.3170    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    5.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3660    5.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3660    3.9510    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    4.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.6830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.3170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -0.6830    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
    6.3301   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -4.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    3.8170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -5.1830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -5.6830    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
    2.3100    5.8539    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    5.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    4.7800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9030    5.3730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6760    6.2200    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8291    5.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8291    4.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0560    3.4140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9030    3.6410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747   -2.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762   -2.1004    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    2.1270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1951    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.6270    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.9930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671   -3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -3.8730    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.4370    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -5.4930    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -6.3030    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7331    2.0070    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 26  1  0  0  0  0
  4 15  1  0  0  0  0
  4 17  1  0  0  0  0
  5 12  1  0  0  0  0
  5 14  1  0  0  0  0
  5 41  1  0  0  0  0
  6 14  2  0  0  0  0
  6 29  1  0  0  0  0
  7 25  1  0  0  0  0
  7 29  2  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  8 32  1  0  0  0  0
  9 33  1  0  0  0  0
  9 34  1  0  0  0  0
  9 35  1  0  0  0  0
 10 36  1  0  0  0  0
 10 37  1  0  0  0  0
 10 38  1  0  0  0  0
 11 16  3  0  0  0  0
 12 19  2  0  0  0  0
 12 20  1  0  0  0  0
 13 14  1  0  0  0  0
 13 16  1  0  0  0  0
 13 25  2  0  0  0  0
 15 21  2  0  0  0  0
 15 22  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 17 40  1  0  0  0  0
 18 23  2  0  0  0  0
 18 24  1  0  0  0  0
 19 21  1  0  0  0  0
 19 42  1  0  0  0  0
 20 22  2  0  0  0  0
 20 43  1  0  0  0  0
 22 44  1  0  0  0  0
 23 26  1  0  0  0  0
 23 45  1  0  0  0  0
 24 27  2  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 26 28  2  0  0  0  0
 27 28  1  0  0  0  0
 27 48  1  0  0  0  0
 28 49  1  0  0  0  0
 29 50  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
69608167

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
590

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
7

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7IQgEAAAAAAAAAAAAAAAAAAAAAAA8YIAAAAAAAAAB0AAAHxIQAAAADA7hui5/9pbIFAHgEjZnZAiCiCkxJ+AJ2CAub5iMLuPF+9uGPCjs0BPI6CewwCAOAEAAAAIACAAAgAAABAAQAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-trimethylsilylethynyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_CAS_NAME>
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-trimethylsilylethynyl)-4-pyrimidinamine

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-trimethylsilylethynyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_NAME>
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-trimethylsilylethynyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[3-chloranyl-4-[(3-fluorophenyl)methoxy]phenyl]-5-(2-trimethylsilylethynyl)pyrimidin-4-amine

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[3-chloro-4-(3-fluorobenzyl)oxy-phenyl]-[5-(2-trimethylsilylethynyl)pyrimidin-4-yl]amine

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H21ClFN3OSi/c1-29(2,3)10-9-17-13-25-15-26-22(17)27-19-7-8-21(20(23)12-19)28-14-16-5-4-6-18(24)11-16/h4-8,11-13,15H,14H2,1-3H3,(H,25,26,27)

> <PUBCHEM_IUPAC_INCHIKEY>
ZTBCRCRBNVDANW-UHFFFAOYSA-N

> <PUBCHEM_EXACT_MASS>
425.1126447

> <PUBCHEM_MOLECULAR_FORMULA>
C22H21ClFN3OSi

> <PUBCHEM_MOLECULAR_WEIGHT>
426.0

> <PUBCHEM_OPENEYE_CAN_SMILES>
C[Si](C)(C)C#CC1=CN=CN=C1NC2=CC(=C(C=C2)OCC3=CC(=CC=C3)F)Cl

> <PUBCHEM_OPENEYE_ISO_SMILES>
C[Si](C)(C)C#CC1=CN=CN=C1NC2=CC(=C(C=C2)OCC3=CC(=CC=C3)F)Cl

> <PUBCHEM_CACTVS_TPSA>
47

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
425.1126447

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <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  19  8
12  20  8
13  14  8
13  25  8
15  21  8
15  22  8
18  23  8
18  24  8
19  21  8
20  22  8
23  26  8
24  27  8
26  28  8
27  28  8
6  14  8
6  29  8
7  25  8
7  29  8

$$$$