
 CHEMBL76002

 46 47  0  0  0  0  0  0  0  0999 V2000
    0.6561    1.4362    3.5463 C   0  0  0  0  0
    1.6567    0.4270    4.0836 C   0  0  0  0  0
    2.7964    0.4835    3.0848 C   0  0  0  0  0
    2.0826    0.6327    1.8148 N   0  0  0  0  0
    1.0044    1.5970    2.0700 C   0  0  0  0  0
    2.9376    1.0565    0.7039 C   0  0  0  0  0
    3.9378   -0.0317    0.2995 C   0  0  0  0  0
    4.7576    0.4004   -0.9180 C   0  0  0  0  0
    5.5843   -0.7641   -1.4690 C   0  0  0  0  0
    6.2246   -0.3851   -2.7336 N   0  0  0  0  0
    5.7619   -1.1288   -3.9169 C   0  0  0  0  0
    4.5572   -0.4752   -4.5665 C   0  0  0  0  0
    4.7148    0.3645   -5.6800 C   0  0  0  0  0
    3.6098    0.9848   -6.2692 C   0  0  0  0  0
    2.3352    0.7625   -5.7545 C   0  0  0  0  0
    2.1553   -0.0790   -4.6602 C   0  0  0  0  0
    3.2616   -0.6970   -4.0704 C   0  0  0  0  0
    0.9748    1.5263   -6.4794 Cl  0  0  0  0  0
    7.3306    0.4162   -2.7704 C   0  0  0  0  0
    8.0763    0.7832   -1.7850 N   0  0  0  0  0
    7.6712    0.9168   -3.9744 N   0  0  0  0  0
   -0.3727    1.0914    3.6953 H   0  0  0  0  0
    0.7701    2.3961    4.0648 H   0  0  0  0  0
    1.2065   -0.5730    4.0939 H   0  0  0  0  0
    1.9795    0.6642    5.1015 H   0  0  0  0  0
    3.4429    1.3453    3.2933 H   0  0  0  0  0
    3.3958   -0.4307    3.1233 H   0  0  0  0  0
    1.3187    2.6308    1.8837 H   0  0  0  0  0
    0.1397    1.3842    1.4339 H   0  0  0  0  0
    3.4697    1.9861    0.9452 H   0  0  0  0  0
    2.2999    1.2684   -0.1650 H   0  0  0  0  0
    3.3918   -0.9557    0.0696 H   0  0  0  0  0
    4.6234   -0.2562    1.1254 H   0  0  0  0  0
    5.4136    1.2341   -0.6415 H   0  0  0  0  0
    4.0877    0.7797   -1.6971 H   0  0  0  0  0
    4.9295   -1.6322   -1.6115 H   0  0  0  0  0
    6.3335   -1.0892   -0.7368 H   0  0  0  0  0
    5.5027   -2.1614   -3.6452 H   0  0  0  0  0
    6.5656   -1.2439   -4.6557 H   0  0  0  0  0
    5.7018    0.5345   -6.1045 H   0  0  0  0  0
    3.7505    1.6353   -7.1282 H   0  0  0  0  0
    1.1610   -0.2576   -4.2607 H   0  0  0  0  0
    3.1024   -1.3518   -3.2165 H   0  0  0  0  0
    7.7517    0.3579   -0.9204 H   0  0  0  0  0
    6.8970    1.4263   -4.3812 H   0  0  0  0  0
    8.4510    1.5537   -3.8376 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  2 25  1  0  0  0
  3  4  1  0  0  0
  3 26  1  0  0  0
  3 27  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 28  1  0  0  0
  5 29  1  0  0  0
  6  7  1  0  0  0
  6 30  1  0  0  0
  6 31  1  0  0  0
  7  8  1  0  0  0
  7 32  1  0  0  0
  7 33  1  0  0  0
  8  9  1  0  0  0
  8 34  1  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
  9 37  1  0  0  0
 10 19  1  0  0  0
 10 11  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
 13 40  1  0  0  0
 14 15  2  0  0  0
 14 41  1  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 16 42  1  0  0  0
 17 43  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 20 44  1  0  0  0
 21 45  1  0  0  0
 21 46  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL76002

>  <PubChem CID>
10807460

>  <Formula>
C16H25ClN4

>  <Molecular Weight>
308.854000

>  <IUPAC Name>
1-[(4-chlorophenyl)methyl]-1-(4-pyrrolidin-1-ylbutyl)guanidine

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1CCN(C1)CCCCN(CC2=CC=C(C=C2)Cl)C(=N)N

>  <Isomeric SMILES>
C1CCN(C1)CCCCN(CC2=CC=C(C=C2)Cl)C(=N)N

>  <InChI Std. ID>
InChI=1S/C16H25ClN4/c17-15-7-5-14(6-8-15)13-21(16(18)19)12-4-3-11-20-9-1-2-10-20/h5-8H,1-4,9-13H2,(H3,18,19)

>  <InChI Key>
AYQFYQSFUHBJIJ-UHFFFAOYSA-N

