
 CHEMBL193620

 55 58  0  0  0  0  0  0  0  0999 V2000
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    3.3344   -0.0193   -2.5798 O   0  0  0  0  0
    2.5369    0.4667   -0.4705 N   0  0  0  0  0
    1.5637    0.9816    0.3787 C   0  0  0  0  0
    1.7891    1.3012    1.5467 O   0  0  0  0  0
    0.1945    1.2352   -0.2114 C   0  0  0  0  0
    3.8700    0.2375    0.0934 C   0  0  0  0  0
    4.7771    1.4770   -0.0725 C   0  0  0  0  0
    6.1065    1.3316    0.5473 N   0  0  0  0  0
    6.9712    0.3498   -0.1336 C   0  0  0  0  0
    7.4343    0.7368   -1.5558 C   0  0  0  0  0
    8.0365    2.0919   -1.6248 N   0  0  0  0  0
    7.3284    3.1261   -0.8274 C   0  0  0  0  0
    6.8376    2.6152    0.5493 C   0  0  0  0  0
    8.5940    2.4960   -2.8634 C   0  0  0  0  0
    8.8959    1.5549   -3.8723 C   0  0  0  0  0
    9.4762    1.9286   -5.0879 C   0  0  0  0  0
    9.7914    3.2504   -5.3425 C   0  0  0  0  0
    9.5322    4.2131   -4.3867 C   0  0  0  0  0
    8.9476    3.8368   -3.1731 C   0  0  0  0  0
    8.7374    4.8367   -2.3040 F   0  0  0  0  0
   10.3501    3.6045   -6.5073 F   0  0  0  0  0
    9.7278    0.9866   -6.0078 F   0  0  0  0  0
   -3.2645   -0.2822   -2.4996 H   0  0  0  0  0
   -1.8308   -0.8219   -3.3973 H   0  0  0  0  0
   -2.3338   -1.1019   -0.3900 H   0  0  0  0  0
   -2.0039   -2.4120   -1.5407 H   0  0  0  0  0
    0.0271   -1.3757   -0.1243 H   0  0  0  0  0
    0.2530   -1.7315   -1.8374 H   0  0  0  0  0
   -1.3185    1.4914   -2.9655 H   0  0  0  0  0
   -2.0447    1.4183   -1.3598 H   0  0  0  0  0
    0.9082    0.0037   -3.3334 H   0  0  0  0  0
    1.0862    1.6696   -2.7657 H   0  0  0  0  0
   -0.5494    1.0238    0.5670 H   0  0  0  0  0
    0.1395    2.3067   -0.4413 H   0  0  0  0  0
    4.3083   -0.6314   -0.4095 H   0  0  0  0  0
    3.7808   -0.0183    1.1560 H   0  0  0  0  0
    4.2617    2.3190    0.4084 H   0  0  0  0  0
    4.8532    1.7413   -1.1337 H   0  0  0  0  0
    6.4928   -0.6353   -0.1614 H   0  0  0  0  0
    7.8653    0.2070    0.4898 H   0  0  0  0  0
    8.1747   -0.0208   -1.8361 H   0  0  0  0  0
    6.5897    0.6696   -2.2523 H   0  0  0  0  0
    8.0001    3.9544   -0.5886 H   0  0  0  0  0
    6.4789    3.5144   -1.4026 H   0  0  0  0  0
    7.7132    2.4975    1.2020 H   0  0  0  0  0
    6.2288    3.3927    1.0275 H   0  0  0  0  0
    8.6925    0.4967   -3.7578 H   0  0  0  0  0
    9.7828    5.2516   -4.5711 H   0  0  0  0  0
  1  2  1  0  0  0
  1  5  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
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 13 14  1  0  0  0
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 15 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL193620

>  <PubChem CID>
9931327

>  <Formula>
C21H26F3N3O2

>  <Molecular Weight>
409.453000

>  <IUPAC Name>
8-[2-[4-(2,4,5-trifluorophenyl)piperazin-1-yl]ethyl]-8-azaspiro[4.5]decane-7,9-dione

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1CCC2(C1)CC(=O)N(C(=O)C2)CCN3CCN(CC3)C4=CC(=C(C=C4F)F)F

>  <Isomeric SMILES>
C1CCC2(C1)CC(=O)N(C(=O)C2)CCN3CCN(CC3)C4=CC(=C(C=C4F)F)F

>  <InChI Std. ID>
InChI=1S/C21H26F3N3O2/c22-15-11-17(24)18(12-16(15)23)26-8-5-25(6-9-26)7-10-27-19(28)13-21(14-20(27)29)3-1-2-4-21/h11-12H,1-10,13-14H2

>  <InChI Key>
AUQZROKGNYIFMG-UHFFFAOYSA-N

