
 CHEMBL1202131

 65 63  0  0  0  0  0  0  0  0999 V2000
    0.8843   -2.6190    3.4208 C   0  0  0  0  0
    0.8786   -1.1705    3.5831 N   0  0  0  0  0
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    1.0000    0.0000    0.0000 C   0  0  0  0  0
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    0.2590    1.2834    0.0000 C   0  0  0  0  0
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    1.6541    2.2802    0.3998 F   0  0  0  0  0
    2.3490    0.0000    0.0000 O   0  0  0  0  0
    0.8452   -3.0891    4.4066 H   0  0  0  0  0
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    3.2641   -1.9632    4.1094 H   0  0  0  0  0
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    8.4232   -2.5576   -0.1899 H   0  0  0  0  0
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   10.7829   -2.5018    0.1609 H   0  0  0  0  0
    2.8175    0.8115    0.0000 H   0  0  0  0  0
    2.8175    0.8115    0.0000 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  6 41  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1202131

>  <PubChem CID>
49859974

>  <Formula>
C20H31F6N3O5

>  <Molecular Weight>
507.474000

>  <IUPAC Name>
7-amino-N-methyl-N-(4-pyrrolidin-1-ylbut-2-ynyl)heptanamide;2,2,2-trifluoroacetic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
13

>  <Canonical SMILES>
CN(CC#CCN1CCCC1)C(=O)CCCCCCN.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

>  <Isomeric SMILES>
CN(CC#CCN1CCCC1)C(=O)CCCCCCN.C(=O)(C(F)(F)F)O.C(=O)(C(F)(F)F)O

>  <InChI Std. ID>
InChI=1S/C16H29N3O.2C2HF3O2/c1-18(16(20)10-4-2-3-5-11-17)12-6-7-13-19-14-8-9-15-19;2*3-2(4,5)1(6)7/h2-5,8-15,17H2,1H3;2*(H,6,7)

>  <InChI Key>
KQTHRQNXIAFOTM-UHFFFAOYSA-N

