
 CHEMBL1683074

 72 75  0  0  0  0  0  0  0  0999 V2000
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    0.8074   -0.1286    0.4792 C   0  0  0  0  0
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    3.7650    2.4818   -1.3390 H   0  0  0  0  0
    2.4291    3.6408   -1.5024 H   0  0  0  0  0
    1.7471    3.3129    0.8079 H   0  0  0  0  0
    3.8930    1.1895    1.0834 H   0  0  0  0  0
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    4.6893    3.4132    0.6623 H   0  0  0  0  0
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    5.8488    6.8096    2.6826 H   0  0  0  0  0
    4.9128    6.3326    1.2666 H   0  0  0  0  0
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    1.8900    4.8840    6.3322 H   0  0  0  0  0
    0.7748    4.5476    4.9903 H   0  0  0  0  0
    1.5786    6.1464    5.1391 H   0  0  0  0  0
    3.0386   -0.7982    2.1872 H   0  0  0  0  0
    4.7578   -0.7688    1.7915 H   0  0  0  0  0
    4.2944   -2.4638    3.5382 H   0  0  0  0  0
    3.0404   -3.1883    2.5489 H   0  0  0  0  0
    5.3791   -4.4806   -0.0455 H   0  0  0  0  0
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   10.0352   -2.4959    2.6902 H   0  0  0  0  0
    6.2582   -4.0421    4.0977 H   0  0  0  0  0
  1  2  1  0  0  0
  1 36  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1683074

>  <PubChem CID>
50992246

>  <Formula>
C25H37F3N4O3

>  <Molecular Weight>
498.591000

>  <IUPAC Name>
[(1S,3R)-3-[[(3S,4S)-3-methoxyoxan-4-yl]amino]-1-propan-2-ylcyclopentyl]-[4-[4-(trifluoromethyl)pyridin-2-yl]piperazin-1-yl]methanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CC(C)C1(CCC(C1)NC2CCOCC2OC)C(=O)N3CCN(CC3)C4=NC=CC(=C4)C(F)(F)F

>  <Isomeric SMILES>
CC(C)[C@@]1(CC[C@H](C1)N[C@H]2CCOC[C@H]2OC)C(=O)N3CCN(CC3)C4=NC=CC(=C4)C(F)(F)F

>  <InChI Std. ID>
InChI=1S/C25H37F3N4O3/c1-17(2)24(7-4-19(15-24)30-20-6-13-35-16-21(20)34-3)23(33)32-11-9-31(10-12-32)22-14-18(5-8-29-22)25(26,27)28/h5,8,14,17,19-21,30H,4,6-7,9-13,15-16H2,1-3H3/t19-,20+,21-,24+/m1/s1

>  <InChI Key>
DQWSENNLMPJNRJ-WHLIWEHUSA-N

