
 CHEMBL536938

 78 79  0  0  0  0  0  0  0  0999 V2000
    3.0858    0.2109    0.1877 C   0  0  0  0  0
    2.8007    1.2584   -0.8880 C   0  0  0  0  0
    3.7963    1.2090   -1.9826 N   0  0  0  0  0
    3.3122    1.7849   -3.2575 C   0  0  0  0  0
    3.0787    3.2957   -3.2204 C   0  0  0  0  0
    5.2108    1.5077   -1.6292 C   0  0  0  0  0
    5.4092    2.7165   -0.6865 C   0  0  0  0  0
    6.8144    2.8747   -0.3449 N   0  0  0  0  0
    7.4943    4.0456   -0.5073 C   0  0  0  0  0
    6.9390    5.0255   -0.9862 O   0  0  0  0  0
    8.9426    4.1269   -0.0779 C   0  0  0  0  0
    9.5647    5.5298   -0.2772 C   0  0  0  0  0
   11.0742    5.5923    0.0829 C   0  0  0  0  0
   11.9423    4.7047   -0.8175 C   0  0  0  0  0
   11.4130    4.1393   -1.7644 O   0  0  0  0  0
   13.2946    4.5298   -0.5998 N   0  0  0  0  0
   14.0784    3.6544   -1.4674 C   0  0  0  0  0
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   10.7241    7.5564    1.9913 O   0  0  0  0  0
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   11.9703   10.0750    2.0480 C   0  0  0  0  0
   12.5076   11.3669    1.9894 C   0  0  0  0  0
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   12.8349   11.1294   -0.3945 C   0  0  0  0  0
   12.3135    9.8326   -0.3420 C   0  0  0  0  0
   13.3616   11.7991   -1.9285 Cl  0  0  0  0  0
   12.6490   12.3262    3.4518 Cl  0  0  0  0  0
    0.1437   -1.7006    1.7535 Cl  0  0  0  0  0
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    4.0695    0.3747    0.6710 H   0  0  0  0  0
    2.3047    0.2723    0.9738 H   0  0  0  0  0
    2.7514    2.2728   -0.4395 H   0  0  0  0  0
    1.7878    1.0323   -1.2882 H   0  0  0  0  0
    2.3522    1.2931   -3.5293 H   0  0  0  0  0
    4.0254    1.5452   -4.0756 H   0  0  0  0  0
    2.3553    3.5680   -2.4243 H   0  0  0  0  0
    2.6564    3.6195   -4.1951 H   0  0  0  0  0
    4.0297    3.8413   -3.0780 H   0  0  0  0  0
    5.8147    1.6472   -2.5529 H   0  0  0  0  0
    5.6295    0.6114   -1.1230 H   0  0  0  0  0
    4.8694    2.5386    0.2629 H   0  0  0  0  0
    4.9951    3.6362   -1.1369 H   0  0  0  0  0
    7.3043    2.0714    0.0792 H   0  0  0  0  0
    9.0158    3.8579    0.9977 H   0  0  0  0  0
    9.4857    3.3574   -0.6584 H   0  0  0  0  0
    9.0042    6.2398    0.3698 H   0  0  0  0  0
    9.4403    5.8559   -1.3333 H   0  0  0  0  0
   11.2031    5.2179    1.1236 H   0  0  0  0  0
   13.4758    3.1738   -2.2664 H   0  0  0  0  0
   14.5020    2.8306   -0.8566 H   0  0  0  0  0
   15.8205    3.8016   -2.7579 H   0  0  0  0  0
   14.7164    5.2258   -2.7863 H   0  0  0  0  0
   16.8331    7.1475   -1.9646 H   0  0  0  0  0
   17.3067    5.6568   -2.8137 H   0  0  0  0  0
   19.3199    6.1544   -1.6299 H   0  0  0  0  0
   18.4054    6.3963   -0.0862 H   0  0  0  0  0
   18.3791    3.7941   -1.7649 H   0  0  0  0  0
   19.1261    3.9582   -0.1247 H   0  0  0  0  0
   16.5573    3.2035   -0.0782 H   0  0  0  0  0
   17.0384    4.6618    0.8149 H   0  0  0  0  0
   15.7220    6.5848    0.6257 H   0  0  0  0  0
   14.6438    6.8434   -0.7831 H   0  0  0  0  0
   14.4819    4.4369    1.1410 H   0  0  0  0  0
   13.4064    5.8452    1.1145 H   0  0  0  0  0
   12.1254    7.2248   -0.8188 H   0  0  0  0  0
   11.6491    9.6835    3.0048 H   0  0  0  0  0
   13.3501   12.8930    0.7255 H   0  0  0  0  0
   12.2427    9.2784   -1.2650 H   0  0  0  0  0
    0.0388   -0.4503    2.3182 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 40  1  0  0  0
  2  3  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL536938

>  <PubChem CID>
45262976

>  <Formula>
C27H41Cl3N4O3

>  <Molecular Weight>
576.000000

>  <IUPAC Name>
N-[1-(8-azaspiro[4.5]decan-8-yl)-5-[2-(diethylamino)ethylamino]-1,5-dioxopentan-2-yl]-3,5-dichlorobenzamide;hydrochloride

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCN(CC)CCNC(=O)CCC(C(=O)N1CCC2(CCCC2)CC1)NC(=O)C3=CC(=CC(=C3)Cl)Cl.Cl

>  <Isomeric SMILES>
CCN(CC)CCNC(=O)CCC(C(=O)N1CCC2(CCCC2)CC1)NC(=O)C3=CC(=CC(=C3)Cl)Cl.Cl

>  <InChI Std. ID>
InChI=1S/C27H40Cl2N4O3.ClH/c1-3-32(4-2)16-13-30-24(34)8-7-23(31-25(35)20-17-21(28)19-22(29)18-20)26(36)33-14-11-27(12-15-33)9-5-6-10-27;/h17-19,23H,3-16H2,1-2H3,(H,30,34)(H,31,35);1H

>  <InChI Key>
BJGLBQOYYWBKAV-UHFFFAOYSA-N

