
 CHEMBL174935

 66 68  0  0  0  0  0  0  0  0999 V2000
    2.1720    2.8804    3.7586 C   0  0  0  0  0
    2.6706    1.7996    2.9821 O   0  0  0  0  0
    2.8788    0.5998    3.6080 C   0  0  0  0  0
    2.8752    0.4370    5.0018 C   0  0  0  0  0
    3.1795   -0.7985    5.5923 C   0  0  0  0  0
    3.4001   -1.9044    4.7540 C   0  0  0  0  0
    3.4022   -1.7663    3.3669 C   0  0  0  0  0
    3.1534   -0.5131    2.7923 C   0  0  0  0  0
    3.1141   -0.4049    1.3094 C   0  0  0  0  0
    2.1906    0.1669    0.7440 O   0  0  0  0  0
    4.1527   -1.0219    0.6355 N   0  0  0  0  0
    4.1993   -1.0629   -0.8232 C   0  0  0  0  0
    5.6351   -1.2550   -1.3293 C   0  0  0  0  0
    5.8528   -2.5964   -2.0370 C   0  0  0  0  0
    5.2937   -3.6829   -1.2406 N   0  0  0  0  0
    3.8203   -3.5533   -1.1392 C   0  0  0  0  0
    3.2724   -2.1420   -1.3782 C   0  0  0  0  0
    5.6313   -5.0267   -1.7377 C   0  0  0  0  0
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    8.0379   -5.1246   -2.7492 C   0  0  0  0  0
    9.2108   -4.2102   -2.3810 C   0  0  0  0  0
    9.8161   -4.4909   -1.0770 N   0  0  0  0  0
    8.7790   -4.3828   -0.0454 C   0  0  0  0  0
    7.6643   -5.4140   -0.1845 C   0  0  0  0  0
   10.5588   -5.7609   -1.0936 C   0  0  0  0  0
   11.3524   -6.0424    0.1891 C   0  0  0  0  0
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   12.9131   -7.6241    1.2502 N   0  0  0  0  0
    3.7085   -3.4700    5.4226 Cl  0  0  0  0  0
    3.0361   -0.9408    6.9851 N   0  0  0  0  0
    1.2391    2.6128    4.2656 H   0  0  0  0  0
    1.9551    3.7098    3.0783 H   0  0  0  0  0
    2.9257    3.2264    4.4732 H   0  0  0  0  0
    2.6417    1.2694    5.6574 H   0  0  0  0  0
    3.5616   -2.6384    2.7392 H   0  0  0  0  0
    4.8457   -1.5544    1.1448 H   0  0  0  0  0
    3.8382   -0.0869   -1.1708 H   0  0  0  0  0
    6.3549   -1.1528   -0.5062 H   0  0  0  0  0
    5.8748   -0.4552   -2.0414 H   0  0  0  0  0
    5.4253   -2.5789   -3.0476 H   0  0  0  0  0
    6.9261   -2.7112   -2.1552 H   0  0  0  0  0
    3.3133   -4.2132   -1.8565 H   0  0  0  0  0
    3.5240   -3.8931   -0.1398 H   0  0  0  0  0
    3.1606   -1.9832   -2.4590 H   0  0  0  0  0
    2.2658   -2.0646   -0.9513 H   0  0  0  0  0
    5.3037   -5.1387   -2.7806 H   0  0  0  0  0
    5.0252   -5.7419   -1.1608 H   0  0  0  0  0
    6.9618   -6.6281   -1.7518 H   0  0  0  0  0
    7.4760   -4.6758   -3.5768 H   0  0  0  0  0
    8.4670   -6.0465   -3.1671 H   0  0  0  0  0
    9.9716   -4.2668   -3.1707 H   0  0  0  0  0
    8.8963   -3.1620   -2.3949 H   0  0  0  0  0
    9.2247   -4.4532    0.9531 H   0  0  0  0  0
    8.3443   -3.3749   -0.0809 H   0  0  0  0  0
    8.0611   -6.3929    0.1164 H   0  0  0  0  0
    6.8728   -5.1938    0.5419 H   0  0  0  0  0
   11.2807   -5.7217   -1.9204 H   0  0  0  0  0
    9.8996   -6.6117   -1.3024 H   0  0  0  0  0
   10.6730   -6.1492    1.0425 H   0  0  0  0  0
   12.0228   -5.2007    0.4036 H   0  0  0  0  0
   12.8699   -7.2309   -0.8005 H   0  0  0  0  0
   11.5005   -8.1701   -0.1924 H   0  0  0  0  0
   13.3976   -8.5142    1.1435 H   0  0  0  0  0
   12.2688   -7.7398    2.0312 H   0  0  0  0  0
    3.2490   -0.1058    7.5213 H   0  0  0  0  0
    3.5029   -1.7704    7.3475 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  5  6  2  0  0  0
  5 30  1  0  0  0
  6  7  1  0  0  0
  6 29  1  0  0  0
  7  8  2  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 11 36  1  0  0  0
 12 17  1  0  0  0
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 20 21  1  0  0  0
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 21 22  1  0  0  0
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 25 26  1  0  0  0
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 26 27  1  0  0  0
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 27 28  1  0  0  0
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 30 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL174935

>  <PubChem CID>
44214754

>  <Formula>
C22H36ClN5O2

>  <Molecular Weight>
438.013000

>  <IUPAC Name>
4-amino-N-[1-[[1-(3-aminopropyl)piperidin-4-yl]methyl]piperidin-4-yl]-5-chloro-2-methoxybenzamide

>  <XlogP>
1.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3CCN(CC3)CCCN)Cl)N

>  <Isomeric SMILES>
COC1=CC(=C(C=C1C(=O)NC2CCN(CC2)CC3CCN(CC3)CCCN)Cl)N

>  <InChI Std. ID>
InChI=1S/C22H36ClN5O2/c1-30-21-14-20(25)19(23)13-18(21)22(29)26-17-5-11-28(12-6-17)15-16-3-9-27(10-4-16)8-2-7-24/h13-14,16-17H,2-12,15,24-25H2,1H3,(H,26,29)

>  <InChI Key>
DMUBQZCKFYYDBF-UHFFFAOYSA-N

