59322084
  -OEChem-04262401422D

 76 79  0     1  0  0  0  0  0999 V2000
    4.1200   -6.0981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -7.0981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -6.0981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.1200   -2.0981    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    4.5000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    0.9019    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    5.1200   -1.0981    0.0000 N   0  0  3  0  0  0  0  0  0  0  0  0
    4.1200    3.6340    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    7.0981    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    6.2320    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    1.9019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6200    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2540   -0.5981    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    5.9860    0.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    2.7680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    3.6340    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    1.4019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -2.0981    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.3880   -1.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -2.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6200    4.5000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -3.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1200    5.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860   -3.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    3.6200    6.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    5.3660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -5.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6200   -2.9641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200    6.2320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9860    4.8660    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200   -6.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1200    7.0981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5374    1.6899    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    6.1200   -2.7181    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.1200   -1.4781    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    6.5230   -3.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7170   -3.2881    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5230   -4.9081    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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    2.0000    6.2320    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
    2.6200    6.8520    0.0000 H   1  0  0  0  0  0  0  0  0  0  0  0
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  1 37  1  0  0  0  0
  2 37  1  0  0  0  0
  3 37  1  0  0  0  0
  4 23  1  0  0  0  0
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 20 54  1  0  0  0  0
 20 55  1  0  0  0  0
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 21 25  1  0  0  0  0
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 34 68  1  0  0  0  0
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 35 70  1  0  0  0  0
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 35 72  1  0  0  0  0
 36 73  1  0  0  0  0
 36 74  1  0  0  0  0
 36 75  1  0  0  0  0
 38 76  1  0  0  0  0
M  ISO  8  57   2  61   2  62   2  67   2  68   2  69   2  70   2  71   2
M  ISO  4  72   2  73   2  74   2  75   2
M  END
> <PUBCHEM_COMPOUND_CID>
59322084

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
773

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
9

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADcfB7sYAAAAAAAAAAAAAAAAAAAAAAAAA8WLEAAAAAAAABwAAAHwAAAAAADKjhnhY3kJcIFACoAyVzdACCgCk1AKAJ2CE4RNiKaDrA2dGVJYhsxgPYyWeQwOAOQAAAAAAAAACAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]-1-piperidyl]methanone

> <PUBCHEM_IUPAC_CAS_NAME>
[4,6-bis(trideuteriomethyl)-5-pyrimidinyl]-[4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-piperazinyl]-1-piperidinyl]methanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-[4-methyl-4-[(3<I>S</I>)-3-methyl-4-[(1<I>R</I>)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_NAME>
[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazin-1-yl]piperidin-1-yl]methanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
[4,6-bis(trideuteriomethyl)pyrimidin-5-yl]-[4-methyl-4-[(3S)-3-methyl-4-[(1R)-1,2,2-trideuterio-2-(trideuteriomethoxy)-1-[4-(trifluoromethyl)phenyl]ethyl]piperazino]piperidino]methanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C28H38F3N5O2/c1-19-16-35(14-15-36(19)24(17-38-5)22-6-8-23(9-7-22)28(29,30)31)27(4)10-12-34(13-11-27)26(37)25-20(2)32-18-33-21(25)3/h6-9,18-19,24H,10-17H2,1-5H3/t19-,24-/m0/s1/i2D3,3D3,5D3,17D2,24D

> <PUBCHEM_IUPAC_INCHIKEY>
CNPVJJQCETWNEU-ITDHKRTLSA-N

> <PUBCHEM_XLOGP3_AA>
3.7

> <PUBCHEM_EXACT_MASS>
545.37308091

> <PUBCHEM_MOLECULAR_FORMULA>
C28H38F3N5O2

> <PUBCHEM_MOLECULAR_WEIGHT>
545.7

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1CN(CCN1C(COC)C2=CC=C(C=C2)C(F)(F)F)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
[2H][C@@](C1=CC=C(C=C1)C(F)(F)F)(C([2H])([2H])OC([2H])([2H])[2H])N2CCN(C[C@@H]2C)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C([2H])([2H])[2H])C([2H])([2H])[2H])C

> <PUBCHEM_CACTVS_TPSA>
61.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
545.37308091

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
38

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
12

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
10  32  8
10  38  8
15  22  5
21  23  5
25  27  8
25  28  8
26  31  8
26  32  8
27  29  8
28  30  8
29  33  8
30  33  8
9  31  8
9  38  8

$$$$