
 CHEMBL229187

 65 68  0  0  0  0  0  0  0  0999 V2000
    1.0062   -0.6207   -0.0867 C   0  0  0  0  0
    2.3129    0.0351   -0.5458 C   0  0  0  0  0
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    3.0690    2.8754   -1.7265 C   0  0  0  0  0
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    0.3302    6.5754   -1.1008 C   0  0  0  0  0
   -0.2513    4.8339   -2.7634 C   0  0  0  0  0
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    4.7760   -0.8730    4.4675 C   0  0  0  0  0
    4.1001   -2.0983    4.3302 C   0  0  0  0  0
    3.8403   -2.6434    3.0637 C   0  0  0  0  0
    4.2748   -1.9474    1.9251 C   0  0  0  0  0
    3.0756   -3.9364    2.9026 C   0  0  0  0  0
    1.9091   -3.7577    2.2214 F   0  0  0  0  0
    3.7747   -4.8737    2.2071 F   0  0  0  0  0
    2.7330   -4.5188    4.0839 F   0  0  0  0  0
    5.0332   -0.3070    5.8451 C   0  0  0  0  0
    3.8787   -0.0675    6.5264 F   0  0  0  0  0
    5.7599   -1.1524    6.6258 F   0  0  0  0  0
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    1.1733   -1.2585    0.7874 H   0  0  0  0  0
    0.5800   -1.2436   -0.8797 H   0  0  0  0  0
    0.2620    0.1362    0.1870 H   0  0  0  0  0
    3.0288   -0.7609   -0.7824 H   0  0  0  0  0
    2.7121    0.4075    1.5679 H   0  0  0  0  0
    2.3413    1.8356    0.6765 H   0  0  0  0  0
    1.1279    1.4254   -1.7516 H   0  0  0  0  0
    1.8500    0.1121   -2.6522 H   0  0  0  0  0
    1.1098    7.3164   -0.8961 H   0  0  0  0  0
    0.0153    6.1092   -0.1597 H   0  0  0  0  0
   -0.5264    7.1304   -1.4993 H   0  0  0  0  0
    0.1386    4.3542   -3.6689 H   0  0  0  0  0
   -1.0544    5.5036   -3.0904 H   0  0  0  0  0
   -0.6990    4.0695   -2.1165 H   0  0  0  0  0
    4.5314    3.2736    2.1514 H   0  0  0  0  0
    5.7762    4.2101    4.0105 H   0  0  0  0  0
    6.3304    6.6252    4.0667 H   0  0  0  0  0
    5.6418    8.0840    2.2110 H   0  0  0  0  0
    4.5543    7.0719   -1.0354 H   0  0  0  0  0
    4.9083    8.4081    0.0460 H   0  0  0  0  0
    3.2818    7.7272    0.0482 H   0  0  0  0  0
    6.3010    0.4889    0.9250 H   0  0  0  0  0
    5.3398   -0.5784   -0.0773 H   0  0  0  0  0
    5.6859    0.7770    3.4026 H   0  0  0  0  0
    3.7664   -2.6270    5.2251 H   0  0  0  0  0
    4.0673   -2.3615    0.9378 H   0  0  0  0  0
  1  2  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  1 42  1  0  0  0
  2  3  1  0  0  0
  2 14  1  0  0  0
  2 43  1  0  0  0
  3  4  1  0  0  0
  3 44  1  0  0  0
  3 45  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 18  1  0  0  0
  9 10  2  0  0  0
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 10 15  1  0  0  0
 11 12  2  0  0  0
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 28 29  2  0  0  0
 28 36  1  0  0  0
 29 30  1  0  0  0
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 30 31  2  0  0  0
 30 32  1  0  0  0
 31 65  1  0  0  0
 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 36 39  1  0  0  0
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 36 37  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL229187

>  <PubChem CID>
44424128

>  <Formula>
C27H26F6N4O2

>  <Molecular Weight>
552.521000

>  <IUPAC Name>
(8R)-6-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(dimethylamino)-8-methyl-4-(2-methylphenyl)-8,9-dihydro-7H-pyrimido[4,5-b][1,5]oxazocin-5-one

>  <XlogP>
6.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CC1CN(C(=O)C2=C(N=C(N=C2OC1)N(C)C)C3=CC=CC=C3C)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <Isomeric SMILES>
C[C@@H]1CN(C(=O)C2=C(N=C(N=C2OC1)N(C)C)C3=CC=CC=C3C)CC4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C27H26F6N4O2/c1-15-12-37(13-17-9-18(26(28,29)30)11-19(10-17)27(31,32)33)24(38)21-22(20-8-6-5-7-16(20)2)34-25(36(3)4)35-23(21)39-14-15/h5-11,15H,12-14H2,1-4H3/t15-/m1/s1

>  <InChI Key>
ARKSJPSURUYLDW-OAHLLOKOSA-N

