
 CHEMBL307850

 58 59  0  0  0  0  0  0  0  0999 V2000
   -1.1883    0.7711    1.0150 C   0  0  0  0  0
   -0.3047    0.4695    2.2151 C   0  0  0  0  0
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    4.4554   -0.3919   -1.1018 C   0  0  0  0  0
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    6.8705   -0.7513   -1.6608 C   0  0  0  0  0
    8.1201   -1.6054   -1.4482 C   0  0  0  0  0
    9.2368   -1.1558   -2.3948 C   0  0  0  0  0
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   11.1715   -1.8600   -3.7401 N   0  0  0  0  0
   11.0126   -2.4989   -5.0582 C   0  0  0  0  0
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   10.5396   -0.8331   -6.9153 C   0  0  0  0  0
    9.6597   -0.1025   -7.7187 C   0  0  0  0  0
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    7.7851   -1.1883   -6.6513 C   0  0  0  0  0
    8.6663   -1.9174   -5.8476 C   0  0  0  0  0
    7.2023    0.6260   -8.5619 Cl  0  0  0  0  0
   12.2488   -1.0756   -3.4322 C   0  0  0  0  0
   12.6772   -0.7373   -2.2664 N   0  0  0  0  0
   12.9387   -0.5597   -4.4690 N   0  0  0  0  0
   -2.0829    0.1400    1.0213 H   0  0  0  0  0
   -1.5124    1.8181    1.0297 H   0  0  0  0  0
   -0.5482   -0.5233    2.6133 H   0  0  0  0  0
   -0.4365    1.1981    3.0204 H   0  0  0  0  0
    1.4796    1.5088    1.5872 H   0  0  0  0  0
    1.7791   -0.1086    2.2787 H   0  0  0  0  0
   -0.1036    1.4607   -0.7089 H   0  0  0  0  0
   -0.8106   -0.1534   -0.9200 H   0  0  0  0  0
    2.2586    1.1557   -0.7032 H   0  0  0  0  0
    1.7756   -0.3035   -1.5677 H   0  0  0  0  0
    3.1203   -1.7161   -0.0309 H   0  0  0  0  0
    3.6233   -0.2848    0.8761 H   0  0  0  0  0
    4.6460    0.6862   -1.1725 H   0  0  0  0  0
    4.1531   -0.7303   -2.1007 H   0  0  0  0  0
    5.5725   -2.1947   -0.6973 H   0  0  0  0  0
    6.0287   -0.8279    0.3248 H   0  0  0  0  0
    7.1216    0.3107   -1.5489 H   0  0  0  0  0
    6.5215   -0.8910   -2.6920 H   0  0  0  0  0
    7.8638   -2.6567   -1.6265 H   0  0  0  0  0
    8.4663   -1.5288   -0.4108 H   0  0  0  0  0
    9.7685   -0.3061   -1.9496 H   0  0  0  0  0
    8.8029   -0.7794   -3.3269 H   0  0  0  0  0
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   10.7312   -2.6224   -1.8076 H   0  0  0  0  0
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   11.9802   -2.6176   -5.5622 H   0  0  0  0  0
   11.6103   -0.6960   -7.0502 H   0  0  0  0  0
   10.0526    0.5997   -8.4493 H   0  0  0  0  0
    6.7130   -1.3313   -6.5454 H   0  0  0  0  0
    8.2579   -2.6208   -5.1256 H   0  0  0  0  0
   12.1027   -1.1630   -1.5421 H   0  0  0  0  0
   12.3317    0.0011   -5.0540 H   0  0  0  0  0
   13.6619    0.0427   -4.0842 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  3  1  0  0  0
  2 28  1  0  0  0
  2 29  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4  6  1  0  0  0
  5 32  1  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7  8  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 40  1  0  0  0
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 25 58  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL307850

>  <PubChem CID>
10716035

>  <Formula>
C20H33ClN4

>  <Molecular Weight>
364.962000

>  <IUPAC Name>
1-[(4-chlorophenyl)methyl]-1-(8-pyrrolidin-1-yloctyl)guanidine

>  <XlogP>
4.4

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
2

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

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

>  <InChI Std. ID>
InChI=1S/C20H33ClN4/c21-19-11-9-18(10-12-19)17-25(20(22)23)16-6-4-2-1-3-5-13-24-14-7-8-15-24/h9-12H,1-8,13-17H2,(H3,22,23)

>  <InChI Key>
CUKXWMLXTIIQHF-UHFFFAOYSA-N

