
 CHEMBL3919524

 64 68  0  0  0  0  0  0  0  0999 V2000
    1.0494   -0.3308    0.2281 C   0  0  0  0  0
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    7.3025    5.0909   -1.3612 F   0  0  0  0  0
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   -1.7450   -5.7962   -9.0499 F   0  0  0  0  0
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    0.8342   -1.2331    0.8101 H   0  0  0  0  0
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    3.0006   -2.2464    0.0405 H   0  0  0  0  0
    4.3902   -1.2267   -0.2331 H   0  0  0  0  0
    4.5110    0.0535   -2.6044 H   0  0  0  0  0
    3.2423   -0.3172   -3.7502 H   0  0  0  0  0
    2.8465    1.8838   -2.6735 H   0  0  0  0  0
    1.5524    0.8038   -2.2784 H   0  0  0  0  0
    6.3576    1.5245    2.0085 H   0  0  0  0  0
    3.7718    3.4474   -1.6375 H   0  0  0  0  0
    8.6474    2.0642    1.2908 H   0  0  0  0  0
    8.4861    2.9631    2.8279 H   0  0  0  0  0
    9.5417    3.5663    1.5171 H   0  0  0  0  0
    4.2443   -4.2116   -2.1363 H   0  0  0  0  0
    3.2934   -4.4721   -0.6362 H   0  0  0  0  0
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   -3.3321   -4.1821   -7.7773 H   0  0  0  0  0
   -3.1382   -3.5964   -5.3782 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
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  2  7  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
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  4  5  1  0  0  0
  4 21  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
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  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3919524

>  <PubChem CID>
59191603

>  <Formula>
C27H27F4N5O

>  <Molecular Weight>
513.541000

>  <IUPAC Name>
1-[6-[(2R)-4-[1-[(4-fluorophenyl)methyl]-6,7-dihydro-5H-cyclopenta[d]pyridazin-4-yl]-2-methylpiperazin-1-yl]-4-(trifluoromethyl)pyridin-3-yl]ethanone

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1CN(CCN1C2=NC=C(C(=C2)C(F)(F)F)C(=O)C)C3=NN=C(C4=C3CCC4)CC5=CC=C(C=C5)F

>  <Isomeric SMILES>
C[C@@H]1CN(CCN1C2=NC=C(C(=C2)C(F)(F)F)C(=O)C)C3=NN=C(C4=C3CCC4)CC5=CC=C(C=C5)F

>  <InChI Std. ID>
InChI=1S/C27H27F4N5O/c1-16-15-35(10-11-36(16)25-13-23(27(29,30)31)22(14-32-25)17(2)37)26-21-5-3-4-20(21)24(33-34-26)12-18-6-8-19(28)9-7-18/h6-9,13-14,16H,3-5,10-12,15H2,1-2H3/t16-/m1/s1

>  <InChI Key>
BPBSSGDAWAXKLS-MRXNPFEDSA-N

