
 CHEMBL58384

 55 58  0  0  0  0  0  0  0  0999 V2000
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    2.4379    0.4889   -0.2972 N   0  0  0  0  0
    1.5046    0.9823    0.6043 C   0  0  0  0  0
    1.7844    1.2871    1.7668 O   0  0  0  0  0
    0.1049    1.2348    0.0865 C   0  0  0  0  0
    3.8013    0.2666    0.1957 C   0  0  0  0  0
    4.6785    1.5258    0.0208 C   0  0  0  0  0
    6.0549    1.3782    0.5290 N   0  0  0  0  0
    6.8864    0.4719   -0.3046 C   0  0  0  0  0
    7.2604    1.0120   -1.7063 C   0  0  0  0  0
    7.8991    2.3470   -1.5976 N   0  0  0  0  0
    7.1071    3.3008   -0.7941 C   0  0  0  0  0
    6.7478    2.6928    0.5846 C   0  0  0  0  0
    8.4279    2.8002   -2.8250 C   0  0  0  0  0
    9.6279    2.2673   -3.3576 C   0  0  0  0  0
   10.1359    2.6957   -4.5919 C   0  0  0  0  0
    9.4718    3.6786   -5.3214 C   0  0  0  0  0
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    7.7865    3.8004   -3.5821 C   0  0  0  0  0
    7.3124    5.7167   -5.8789 I   0  0  0  0  0
   10.5792    1.1038   -2.4895 Cl  0  0  0  0  0
   -3.4798   -0.2307   -1.9815 H   0  0  0  0  0
   -2.1277   -0.7871   -2.9882 H   0  0  0  0  0
   -2.3952   -1.0623    0.0495 H   0  0  0  0  0
   -2.1727   -2.3754   -1.1240 H   0  0  0  0  0
   -0.0167   -1.3836    0.1151 H   0  0  0  0  0
    0.0575   -1.6990   -1.6198 H   0  0  0  0  0
   -1.5391    1.5077   -2.6114 H   0  0  0  0  0
   -2.1684    1.4709   -0.9649 H   0  0  0  0  0
    0.6774    0.0612   -3.0860 H   0  0  0  0  0
    0.8679    1.7210   -2.5040 H   0  0  0  0  0
   -0.5981    1.0042    0.8959 H   0  0  0  0  0
    0.0332    2.3116   -0.1189 H   0  0  0  0  0
    4.2267   -0.5822   -0.3498 H   0  0  0  0  0
    3.7669   -0.0176    1.2544 H   0  0  0  0  0
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    4.6679    1.8380   -1.0297 H   0  0  0  0  0
    6.4089   -0.5093   -0.4033 H   0  0  0  0  0
    7.8152    0.2817    0.2492 H   0  0  0  0  0
    7.9298    0.2815   -2.1765 H   0  0  0  0  0
    6.3654    1.0760   -2.3396 H   0  0  0  0  0
    7.6859    4.2177   -0.6285 H   0  0  0  0  0
    6.1783    3.5735   -1.3091 H   0  0  0  0  0
    7.6721    2.5619    1.1618 H   0  0  0  0  0
    6.1435    3.4089    1.1536 H   0  0  0  0  0
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    9.8805    4.0051   -6.2744 H   0  0  0  0  0
    6.8607    4.2427   -3.2308 H   0  0  0  0  0
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  1  5  1  0  0  0
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  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  2 32  1  0  0  0
  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  6  1  0  0  0
  4 12  1  0  0  0
  4  5  1  0  0  0
  5 35  1  0  0  0
  5 36  1  0  0  0
  6  7  1  0  0  0
  6 37  1  0  0  0
  6 38  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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M  END

>  <Chemical Name>
CHEMBL58384

>  <PubChem CID>
9958160

>  <Formula>
C21H27ClIN3O2

>  <Molecular Weight>
515.820000

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

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C21H27ClIN3O2/c22-17-4-3-16(23)13-18(17)25-10-7-24(8-11-25)9-12-26-19(27)14-21(15-20(26)28)5-1-2-6-21/h3-4,13H,1-2,5-12,14-15H2

>  <InChI Key>
BVYRODJRYHZDHU-UHFFFAOYSA-N

