
 CHEMBL1923030

 55 56  0  0  0  0  0  0  0  0999 V2000
   -0.8150    1.7628    1.0095 C   0  0  0  0  0
   -1.8850    0.9043    1.7026 C   0  0  0  0  0
   -2.1876   -0.3608    0.8728 C   0  0  0  0  0
   -0.9067   -1.1837    0.5956 C   0  0  0  0  0
    0.1482   -0.2888   -0.0812 C   0  0  0  0  0
    0.4654    0.9504    0.7681 C   0  0  0  0  0
   -0.3715   -1.7593    1.8251 N   0  0  0  0  0
    0.2068   -3.0613    1.8790 C   0  0  0  0  0
    0.2879   -3.7838    0.8069 N   0  0  0  0  0
    0.9220   -5.0892    0.7298 C   0  0  0  0  0
    0.1509   -6.1581    1.5312 C   0  0  0  0  0
    0.2136   -7.3935    0.6498 C   0  0  0  0  0
   -0.0597   -6.7771   -0.7157 C   0  0  0  0  0
    0.9266   -5.6188   -0.7180 C   0  0  0  0  0
    0.8963   -3.6217    3.4556 S   0  0  0  0  0
    2.5157   -2.8214    3.1911 C   0  0  0  0  0
    3.4117   -3.0852    4.4020 C   0  0  0  0  0
    4.7921   -2.4494    4.2094 C   0  0  0  0  0
    5.6739   -2.6857    5.4008 C   0  0  0  0  0
    6.2345   -1.7209    6.2062 C   0  0  0  0  0
    6.9659   -2.3281    7.1622 N   0  0  0  0  0
    6.8361   -3.6500    6.9191 C   0  0  0  0  0
    6.0531   -3.8911    5.8503 N   0  0  0  0  0
    3.2767    3.7093    3.2264 Br  0  0  0  0  0
   -1.2080    2.1202    0.0319 H   0  0  0  0  0
   -0.5822    2.6516    1.6342 H   0  0  0  0  0
   -2.8143    1.5008    1.8283 H   0  0  0  0  0
   -1.5335    0.6278    2.7178 H   0  0  0  0  0
   -2.9472   -0.9864    1.3874 H   0  0  0  0  0
   -2.6176   -0.0368   -0.1018 H   0  0  0  0  0
   -1.1632   -1.9997   -0.1144 H   0  0  0  0  0
    1.0747   -0.8751   -0.2656 H   0  0  0  0  0
   -0.2424    0.0468   -1.0683 H   0  0  0  0  0
    0.9086    0.6438    1.7403 H   0  0  0  0  0
    1.2119    1.5800    0.2393 H   0  0  0  0  0
   -0.2567   -1.1623    2.6554 H   0  0  0  0  0
    1.9872   -5.0147    1.0428 H   0  0  0  0  0
   -0.9242   -5.8653    1.5651 H   0  0  0  0  0
    0.4973   -6.3019    2.5753 H   0  0  0  0  0
    1.2424   -7.8222    0.6725 H   0  0  0  0  0
   -0.5125   -8.1805    0.9442 H   0  0  0  0  0
    0.0770   -7.4756   -1.5685 H   0  0  0  0  0
   -1.1005   -6.3804   -0.7403 H   0  0  0  0  0
    1.9244   -6.0872   -0.8895 H   0  0  0  0  0
    0.7877   -4.8588   -1.5164 H   0  0  0  0  0
    2.3735   -1.7248    3.0769 H   0  0  0  0  0
    2.9982   -3.2491    2.2869 H   0  0  0  0  0
    3.5254   -4.1835    4.5387 H   0  0  0  0  0
    2.9311   -2.6596    5.3107 H   0  0  0  0  0
    4.6711   -1.3547    4.0543 H   0  0  0  0  0
    5.2838   -2.8816    3.3112 H   0  0  0  0  0
    6.1238   -0.6493    6.1078 H   0  0  0  0  0
    7.3077   -4.4224    7.5130 H   0  0  0  0  0
    5.8007   -4.8259    5.4567 H   0  0  0  0  0
    1.9859    3.6879    2.4078 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  3  1  0  0  0
  2 27  1  0  0  0
  2 28  1  0  0  0
  3  4  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 31  1  0  0  0
  5  6  1  0  0  0
  5 32  1  0  0  0
  5 33  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
  8 15  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 14  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 13 42  1  0  0  0
 13 43  1  0  0  0
 14 44  1  0  0  0
 14 45  1  0  0  0
 15 16  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  1  0  0  0
 17 48  1  0  0  0
 17 49  1  0  0  0
 18 19  1  0  0  0
 18 50  1  0  0  0
 18 51  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 52  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 53  1  0  0  0
 23 54  1  0  0  0
 24 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1923030

>  <PubChem CID>
57397908

>  <Formula>
C18H31BrN4S

>  <Molecular Weight>
415.438000

>  <IUPAC Name>
3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-cyclopentylcarbamimidothioate;hydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1CCC(CC1)NC(=NC2CCCC2)SCCCC3=CN=CN3.Br

>  <Isomeric SMILES>
C1CCC(CC1)NC(=NC2CCCC2)SCCCC3=CN=CN3.Br

>  <InChI Std. ID>
InChI=1S/C18H30N4S.BrH/c1-2-7-15(8-3-1)21-18(22-16-9-4-5-10-16)23-12-6-11-17-13-19-14-20-17;/h13-16H,1-12H2,(H,19,20)(H,21,22);1H

>  <InChI Key>
AHTDPKPYJXAYSS-UHFFFAOYSA-N

