
 CHEMBL3805361

 50 52  0  0  0  0  0  0  0  0999 V2000
    1.6470    0.2347   -1.8470 C   0  0  0  0  0
    0.5357    1.2601   -1.6724 C   0  0  0  0  0
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    0.9419   -1.1230   -1.7878 C   0  0  0  0  0
    1.8065   -2.1913   -1.1116 C   0  0  0  0  0
    1.1286   -3.4766   -1.2144 N   0  0  0  0  0
    1.5647   -4.4510   -1.9317 C   0  0  0  0  0
    2.6947   -4.4833   -2.7038 N   0  0  0  0  0
    2.6856   -4.9479   -4.0935 C   0  0  0  0  0
    2.0716   -3.8840   -5.0075 C   0  0  0  0  0
    2.1511   -4.4117   -6.7504 S   0  0  0  0  0
    1.5255   -2.9242   -7.5046 C   0  0  0  0  0
    2.4136   -1.9500   -7.9691 C   0  0  0  0  0
    1.9281   -0.7796   -8.5556 C   0  0  0  0  0
    0.5541   -0.5823   -8.6849 C   0  0  0  0  0
   -0.3354   -1.5556   -8.2313 C   0  0  0  0  0
    0.1490   -2.7259   -7.6432 C   0  0  0  0  0
    0.7911   -5.5765   -1.9410 N   0  0  0  0  0
    1.4705   -6.8025   -1.5713 C   0  0  0  0  0
    1.9672   -7.8064   -1.2747 N   0  0  0  0  0
   -0.1037    0.8368    0.7504 C   0  0  0  0  0
    1.0560    1.1458    1.4325 C   0  0  0  0  0
    0.8292    1.2438    2.7808 N   0  0  0  0  0
   -0.4497    0.9990    2.9347 C   0  0  0  0  0
   -1.0574    0.7489    1.7391 N   0  0  0  0  0
    2.1743    0.3736   -2.7967 H   0  0  0  0  0
    2.3909    0.3319   -1.0495 H   0  0  0  0  0
    0.0351    1.4134   -2.6370 H   0  0  0  0  0
    0.9176    2.2302   -1.3392 H   0  0  0  0  0
   -1.4469    1.0092   -0.8665 H   0  0  0  0  0
   -0.5407   -1.5352   -0.1957 H   0  0  0  0  0
   -1.2121   -1.0970   -1.7608 H   0  0  0  0  0
    0.7197   -1.4475   -2.8138 H   0  0  0  0  0
    1.9374   -1.9534   -0.0491 H   0  0  0  0  0
    2.8096   -2.1819   -1.5453 H   0  0  0  0  0
    3.3019   -3.6810   -2.5951 H   0  0  0  0  0
    2.1488   -5.8983   -4.1869 H   0  0  0  0  0
    3.7256   -5.1389   -4.3833 H   0  0  0  0  0
    2.6155   -2.9392   -4.8929 H   0  0  0  0  0
    1.0269   -3.7018   -4.7330 H   0  0  0  0  0
    3.4875   -2.0947   -7.8816 H   0  0  0  0  0
    2.6223   -0.0248   -8.9161 H   0  0  0  0  0
    0.1766    0.3271   -9.1458 H   0  0  0  0  0
   -1.4066   -1.4060   -8.3404 H   0  0  0  0  0
   -0.5552   -3.4802   -7.3012 H   0  0  0  0  0
   -0.0034   -5.4119   -1.3340 H   0  0  0  0  0
    2.0477    1.3063    1.0309 H   0  0  0  0  0
   -0.9853    0.9891    3.8744 H   0  0  0  0  0
   -2.0359    0.5328    1.6093 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  3  1  0  0  0
  2 29  1  0  0  0
  2 30  1  0  0  0
  3  4  1  0  0  0
  3 22  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 34  1  0  0  0
  6  7  1  0  0  0
  6 35  1  0  0  0
  6 36  1  0  0  0
  7  8  2  0  0  0
  8 19  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 37  1  0  0  0
 10 11  1  0  0  0
 10 38  1  0  0  0
 10 39  1  0  0  0
 11 12  1  0  0  0
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 12 13  1  0  0  0
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 18 46  1  0  0  0
 19 20  1  0  0  0
 19 47  1  0  0  0
 20 21  3  0  0  0
 22 23  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3805361

>  <PubChem CID>
127052293

>  <Formula>
C19H24N6S

>  <Molecular Weight>
368.503000

>  <IUPAC Name>
1-cyano-2-[[(1S,3S)-3-(1H-imidazol-5-yl)cyclopentyl]methyl]-3-(2-phenylsulfanylethyl)guanidine

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
C1CC(CC1CN=C(NCCSC2=CC=CC=C2)NC#N)C3=CN=CN3

>  <Isomeric SMILES>
C1C[C@@H](C[C@H]1CN=C(NCCSC2=CC=CC=C2)NC#N)C3=CN=CN3

>  <InChI Std. ID>
InChI=1S/C19H24N6S/c20-13-24-19(22-8-9-26-17-4-2-1-3-5-17)23-11-15-6-7-16(10-15)18-12-21-14-25-18/h1-5,12,14-16H,6-11H2,(H,21,25)(H2,22,23,24)/t15-,16-/m0/s1

>  <InChI Key>
MMZLYDNVAYWZLR-HOTGVXAUSA-N

