
 CHEMBL1202134

 68 66  0  0  0  0  0  0  0  0999 V2000
    1.2004   -2.4653    3.2688 C   0  0  0  0  0
    1.4281   -1.0393    3.4670 N   0  0  0  0  0
    0.3579   -0.2764    4.0995 C   0  0  0  0  0
    0.1513   -0.7534    5.4786 C   0  0  0  0  0
    0.0067   -1.1802    6.5916 C   0  0  0  0  0
   -0.1755   -1.7274    7.9452 C   0  0  0  0  0
    0.7870   -1.1740    8.9009 N   0  0  0  0  0
    0.6443    0.2782    9.0778 C   0  0  0  0  0
    1.0798    0.5238   10.5096 C   0  0  0  0  0
    0.4982   -0.6736   11.2281 C   0  0  0  0  0
    0.6641   -1.8045   10.2248 C   0  0  0  0  0
    2.5826   -0.3956    3.0616 C   0  0  0  0  0
    2.5815    0.7968    2.7363 O   0  0  0  0  0
    3.8701   -1.2141    3.1064 C   0  0  0  0  0
    4.9664   -0.6088    2.2341 C   0  0  0  0  0
    6.2881   -1.3640    2.3700 C   0  0  0  0  0
    7.3118   -0.8256    1.3704 C   0  0  0  0  0
    8.6509   -1.5531    1.4769 C   0  0  0  0  0
    9.6441   -1.0102    0.4472 C   0  0  0  0  0
   10.9885   -1.7276    0.5357 C   0  0  0  0  0
   11.9129   -1.1801   -0.4501 N   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    0.3862   -1.0631    0.0000 O   0  0  0  0  0
    0.2590    1.2834    0.0000 C   0  0  0  0  0
    1.6822    2.2900   -0.2508 F   0  0  0  0  0
   -0.9492    2.3037   -0.7320 F   0  0  0  0  0
   -0.0084    1.5437    1.6959 F   0  0  0  0  0
    2.3490    0.0000    0.0000 O   0  0  0  0  0
    1.0000    0.0000    0.0000 C   0  0  0  0  0
    0.3862   -1.0631    0.0000 O   0  0  0  0  0
    0.2590    1.2834    0.0000 C   0  0  0  0  0
    0.3215    1.5497   -1.7261 F   0  0  0  0  0
   -1.4053    0.8325    0.2114 F   0  0  0  0  0
    0.2555    2.9334    0.5689 F   0  0  0  0  0
    2.3490    0.0000    0.0000 O   0  0  0  0  0
    1.5105   -3.0065    4.1664 H   0  0  0  0  0
    1.7605   -2.8300    2.4043 H   0  0  0  0  0
    0.1383   -2.6444    3.0738 H   0  0  0  0  0
   -0.5485   -0.3977    3.5017 H   0  0  0  0  0
    0.6069    0.7890    4.1216 H   0  0  0  0  0
   -0.0388   -2.8148    7.8886 H   0  0  0  0  0
   -1.2058   -1.5523    8.2799 H   0  0  0  0  0
   -0.3963    0.6051    8.9568 H   0  0  0  0  0
    1.2698    0.8329    8.3710 H   0  0  0  0  0
    2.1735    0.5226   10.5899 H   0  0  0  0  0
    0.7027    1.4709   10.9057 H   0  0  0  0  0
    0.9967   -0.8750   12.1802 H   0  0  0  0  0
   -0.5679   -0.5049   11.4250 H   0  0  0  0  0
    1.5918   -2.3510   10.4308 H   0  0  0  0  0
   -0.1629   -2.5190   10.3085 H   0  0  0  0  0
    3.7063   -2.2474    2.7965 H   0  0  0  0  0
    4.1962   -1.2302    4.1537 H   0  0  0  0  0
    5.1205    0.4465    2.4892 H   0  0  0  0  0
    4.6457   -0.6371    1.1876 H   0  0  0  0  0
    6.1272   -2.4339    2.1910 H   0  0  0  0  0
    6.6700   -1.2583    3.3924 H   0  0  0  0  0
    7.4619    0.2474    1.5411 H   0  0  0  0  0
    6.9178   -0.9370    0.3524 H   0  0  0  0  0
    8.5021   -2.6276    1.3155 H   0  0  0  0  0
    9.0589   -1.4292    2.4872 H   0  0  0  0  0
    9.7861    0.0659    0.6104 H   0  0  0  0  0
    9.2250   -1.1298   -0.5601 H   0  0  0  0  0
   10.8588   -2.8005    0.3568 H   0  0  0  0  0
   11.4170   -1.6039    1.5359 H   0  0  0  0  0
   11.5369   -1.3171   -1.3875 H   0  0  0  0  0
   12.7897   -1.6986   -0.4160 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 36  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  2 12  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 39  1  0  0  0
  3 40  1  0  0  0
  4  5  3  0  0  0
  5  6  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 11  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  1  0  0  0
  9 45  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
 10 47  1  0  0  0
 10 48  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 14  1  0  0  0
 12 13  2  0  0  0
 14 15  1  0  0  0
 14 51  1  0  0  0
 14 52  1  0  0  0
 15 16  1  0  0  0
 15 53  1  0  0  0
 15 54  1  0  0  0
 16 17  1  0  0  0
 16 55  1  0  0  0
 16 56  1  0  0  0
 17 18  1  0  0  0
 17 57  1  0  0  0
 17 58  1  0  0  0
 18 19  1  0  0  0
 18 59  1  0  0  0
 18 60  1  0  0  0
 19 20  1  0  0  0
 19 61  1  0  0  0
 19 62  1  0  0  0
 20 21  1  0  0  0
 20 63  1  0  0  0
 20 64  1  0  0  0
 21 65  1  0  0  0
 21 66  1  0  0  0
 22 28  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 27  1  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 28 67  1  0  0  0
 29 35  1  0  0  0
 29 31  1  0  0  0
 29 30  2  0  0  0
 31 34  1  0  0  0
 31 33  1  0  0  0
 31 32  1  0  0  0
 35 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202134

>  <PubChem CID>
49859977

>  <Formula>
C21H33F6N3O5

>  <Molecular Weight>
521.501000

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

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
13

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

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

>  <InChI Std. ID>
InChI=1S/C17H31N3O.2C2HF3O2/c1-19(13-7-8-14-20-15-9-10-16-20)17(21)11-5-3-2-4-6-12-18;2*3-2(4,5)1(6)7/h2-6,9-16,18H2,1H3;2*(H,6,7)

>  <InChI Key>
LUAZXZFLXZINKC-UHFFFAOYSA-N

