
 CHEMBL3361434

 60 62  0  0  0  0  0  0  0  0999 V2000
   -0.1128    2.8200   -1.7552 C   0  0  0  0  0
   -1.2029    2.2457   -0.8422 C   0  0  0  0  0
   -2.0433    1.2669   -1.5394 N   0  0  0  0  0
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    3.9196    1.1470   -3.7701 C   0  0  0  0  0
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    4.2189   -0.4169   -5.5948 C   0  0  0  0  0
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    2.1589    0.8402   -5.3881 C   0  0  0  0  0
    5.1251   -1.6016   -6.4660 Cl  0  0  0  0  0
    6.2782   -0.1286   -3.8032 Cl  0  0  0  0  0
    1.6175    0.9927   -1.2711 C   0  0  0  0  0
    2.5009    1.8664   -0.5253 N   0  0  0  0  0
    2.2923    2.2528    0.7780 C   0  0  0  0  0
    1.3280    1.8986    1.4543 O   0  0  0  0  0
    3.3740    3.1622    1.3506 C   0  0  0  0  0
    4.2572    3.6463    0.2739 N   0  0  0  0  0
    4.8991    4.7360    0.4813 C   0  0  0  0  0
    4.9097    5.5665    1.5460 N   0  0  0  0  0
    5.7497    5.2035   -0.4560 N   0  0  0  0  0
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   -1.9128   -0.4586    2.7353 C   0  0  0  0  0
   -2.3610    0.3745    1.7088 C   0  0  0  0  0
   -0.5998    3.3901   -2.5587 H   0  0  0  0  0
    0.4856    3.5467   -1.1932 H   0  0  0  0  0
   -1.8260    3.0803   -0.4988 H   0  0  0  0  0
   -0.7400    1.8109    0.0451 H   0  0  0  0  0
   -0.8120   -0.4681   -1.4129 H   0  0  0  0  0
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    0.3942   -0.1423   -3.4581 H   0  0  0  0  0
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    2.3613    3.1514   -2.9441 H   0  0  0  0  0
    1.1261    2.9594   -4.1515 H   0  0  0  0  0
    4.3135    1.6251   -2.8770 H   0  0  0  0  0
    2.5532   -0.5720   -6.9621 H   0  0  0  0  0
    1.1648    1.0694   -5.7699 H   0  0  0  0  0
    2.2453    0.2114   -1.7116 H   0  0  0  0  0
    0.9669    0.4798   -0.5569 H   0  0  0  0  0
    3.3418    2.2603   -0.9402 H   0  0  0  0  0
    3.9564    2.5762    2.0704 H   0  0  0  0  0
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    4.9912    6.5417    1.2793 H   0  0  0  0  0
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    5.9189    4.5070   -1.1732 H   0  0  0  0  0
    6.6259    5.5234   -0.0595 H   0  0  0  0  0
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   -1.4682   -2.4794    3.3293 H   0  0  0  0  0
   -1.6053   -0.0283    3.6849 H   0  0  0  0  0
   -2.3925    1.4486    1.8777 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6 16  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  7 41  1  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
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 26 27  2  0  0  0
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 27 28  1  0  0  0
 27 56  1  0  0  0
 28 29  2  0  0  0
 28 57  1  0  0  0
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 31 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3361434

>  <PubChem CID>
118724993

>  <Formula>
C23H29Cl2N5O

>  <Molecular Weight>
462.419000

>  <IUPAC Name>
N-[[1-benzyl-4-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]methyl]-2-(diaminomethylideneamino)acetamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CN(CCC1(CC2=CC(=C(C=C2)Cl)Cl)CNC(=O)CN=C(N)N)CC3=CC=CC=C3

>  <Isomeric SMILES>
C1CN(CCC1(CC2=CC(=C(C=C2)Cl)Cl)CNC(=O)CN=C(N)N)CC3=CC=CC=C3

>  <InChI Std. ID>
InChI=1S/C23H29Cl2N5O/c24-19-7-6-18(12-20(19)25)13-23(16-29-21(31)14-28-22(26)27)8-10-30(11-9-23)15-17-4-2-1-3-5-17/h1-7,12H,8-11,13-16H2,(H,29,31)(H4,26,27,28)

>  <InChI Key>
JKXJEIOISVQKNB-UHFFFAOYSA-N

