
 CHEMBL3759944

 73 75  0  0  0  0  0  0  0  0999 V2000
    2.9042   -1.4971    5.5449 C   0  0  0  0  0
    2.9663   -0.7598    4.1785 C   0  0  0  0  0
    2.1637   -1.6284    3.1970 C   0  0  0  0  0
    2.3266    0.6186    4.4158 C   0  0  0  0  0
    4.4569   -0.6173    3.7630 C   0  0  0  0  0
    5.3256   -1.0850    4.5111 O   0  0  0  0  0
    4.8360    0.0267    2.5886 N   0  0  0  0  0
    6.2700    0.2308    2.3417 C   0  0  0  0  0
    6.6718   -0.2530    0.9499 C   0  0  0  0  0
    5.8065    0.3525   -0.1699 C   0  0  0  0  0
    4.3186    0.1600    0.1833 C   0  0  0  0  0
    3.9756    0.6560    1.5898 C   0  0  0  0  0
    6.1061    1.8445   -0.4629 C   0  0  0  0  0
    7.5044    2.1741   -0.7674 N   0  0  0  0  0
    8.0592    1.4473   -1.9121 C   0  0  0  0  0
    9.4914    1.9007   -2.1777 C   0  0  0  0  0
    9.5571    3.3705   -2.6060 C   0  0  0  0  0
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    7.7244    3.6315   -0.8366 C   0  0  0  0  0
    8.6734    5.5697   -2.0369 O   0  0  0  0  0
    7.5596    6.4519   -2.0621 C   0  0  0  0  0
   10.8217    3.9778   -2.1841 N   0  0  0  0  0
   11.9971    3.7700   -2.8808 C   0  0  0  0  0
   12.0584    3.0398   -3.8635 O   0  0  0  0  0
   13.1945    4.5257   -2.3991 C   0  0  0  0  0
   13.0270    5.8343   -1.9214 C   0  0  0  0  0
   14.1362    6.5768   -1.5154 C   0  0  0  0  0
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   15.5882    4.7362   -2.0668 C   0  0  0  0  0
   14.4831    3.9601   -2.4511 C   0  0  0  0  0
   14.5871    2.6607   -2.8716 O   0  0  0  0  0
   15.8001    1.9695   -2.6080 C   0  0  0  0  0
   16.5609    6.7520   -1.1463 N   0  0  0  0  0
   13.8766    8.1746   -0.9051 Cl  0  0  0  0  0
    3.4404   -0.9431    6.3242 H   0  0  0  0  0
    3.3556   -2.4944    5.4824 H   0  0  0  0  0
    1.8682   -1.6244    5.8808 H   0  0  0  0  0
    2.5042   -2.6702    3.2344 H   0  0  0  0  0
    2.2489   -1.3290    2.1533 H   0  0  0  0  0
    1.0973   -1.6206    3.4510 H   0  0  0  0  0
    2.9245    1.2038    5.1253 H   0  0  0  0  0
    1.3192    0.5180    4.8362 H   0  0  0  0  0
    2.2301    1.2239    3.5144 H   0  0  0  0  0
    6.8873   -0.2831    3.0851 H   0  0  0  0  0
    6.4707    1.3026    2.4535 H   0  0  0  0  0
    7.7350   -0.0509    0.7820 H   0  0  0  0  0
    6.5571   -1.3449    0.9184 H   0  0  0  0  0
    5.9943   -0.2162   -1.0896 H   0  0  0  0  0
    3.6826    0.6637   -0.5537 H   0  0  0  0  0
    4.0828   -0.9111    0.1235 H   0  0  0  0  0
    4.1170    1.7392    1.6731 H   0  0  0  0  0
    2.9210    0.4764    1.7678 H   0  0  0  0  0
    5.8066    2.4336    0.4116 H   0  0  0  0  0
    5.4657    2.1734   -1.2928 H   0  0  0  0  0
    7.4442    1.5865   -2.8103 H   0  0  0  0  0
    8.0880    0.3735   -1.6993 H   0  0  0  0  0
   10.0913    1.7385   -1.2712 H   0  0  0  0  0
    9.9437    1.2701   -2.9529 H   0  0  0  0  0
    9.5634    3.4031   -3.7041 H   0  0  0  0  0
    7.5544    4.0764   -2.9419 H   0  0  0  0  0
    8.3889    3.9109   -0.0096 H   0  0  0  0  0
    6.7911    4.1724   -0.6337 H   0  0  0  0  0
    7.9386    7.4776   -2.0740 H   0  0  0  0  0
    6.9441    6.3288   -1.1676 H   0  0  0  0  0
    6.9580    6.2950   -2.9623 H   0  0  0  0  0
   10.7907    4.5818   -1.3737 H   0  0  0  0  0
   12.0414    6.2903   -1.8858 H   0  0  0  0  0
   16.5924    4.3259   -2.0995 H   0  0  0  0  0
   16.6209    2.3650   -3.2148 H   0  0  0  0  0
   15.6564    0.9219   -2.8895 H   0  0  0  0  0
   16.0478    1.9972   -1.5415 H   0  0  0  0  0
   17.4312    6.5209   -1.6159 H   0  0  0  0  0
   16.4075    7.7578   -1.0893 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 38  1  0  0  0
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  5  7  1  0  0  0
  5  6  2  0  0  0
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  7  8  1  0  0  0
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 23 25  1  0  0  0
 23 24  2  0  0  0
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 31 32  1  0  0  0
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 33 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3759944

>  <PubChem CID>
68592173

>  <Formula>
C25H39ClN4O4

>  <Molecular Weight>
495.061000

>  <IUPAC Name>
4-amino-5-chloro-N-[(3R,4S)-1-[[1-(2,2-dimethylpropanoyl)piperidin-4-yl]methyl]-3-methoxypiperidin-4-yl]-2-methoxybenzamide

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C(=O)N1CCC(CC1)CN2CCC(C(C2)OC)NC(=O)C3=CC(=C(C=C3OC)N)Cl

>  <Isomeric SMILES>
CC(C)(C)C(=O)N1CCC(CC1)CN2CC[C@@H]([C@@H](C2)OC)NC(=O)C3=CC(=C(C=C3OC)N)Cl

>  <InChI Std. ID>
InChI=1S/C25H39ClN4O4/c1-25(2,3)24(32)30-10-6-16(7-11-30)14-29-9-8-20(22(15-29)34-5)28-23(31)17-12-18(26)19(27)13-21(17)33-4/h12-13,16,20,22H,6-11,14-15,27H2,1-5H3,(H,28,31)/t20-,22+/m0/s1

>  <InChI Key>
FNMBJONFSYMEGN-RBBKRZOGSA-N

