
 CHEMBL1923034

 57 58  0  0  0  0  0  0  0  0999 V2000
   -2.9175    2.1848    1.1177 C   0  0  0  0  0
   -1.4686    1.9529    1.5703 C   0  0  0  0  0
   -1.4400    1.0192    2.7920 C   0  0  0  0  0
   -2.1337   -0.3294    2.5048 C   0  0  0  0  0
   -3.5695   -0.0868    1.9956 C   0  0  0  0  0
   -3.5951    0.8495    0.7753 C   0  0  0  0  0
   -1.3633   -1.1162    1.5458 N   0  0  0  0  0
   -0.7741   -2.3830    1.8553 C   0  0  0  0  0
   -0.0435   -2.9581    0.9524 N   0  0  0  0  0
    0.6446   -4.2288    1.1052 C   0  0  0  0  0
    2.1153   -3.9837    1.3093 C   0  0  0  0  0
    3.0633   -4.4833    0.4039 C   0  0  0  0  0
    4.4276   -4.2493    0.6128 C   0  0  0  0  0
    4.8633   -3.5116    1.7307 C   0  0  0  0  0
    3.9068   -3.0155    2.6338 C   0  0  0  0  0
    2.5493   -3.2512    2.4247 C   0  0  0  0  0
    6.2539   -3.2706    1.9449 N   0  0  0  0  0
    6.6206   -2.6431    2.8929 O   0  0  0  0  0
    7.1479   -3.7377    1.0993 O   0  0  0  0  0
   -0.9458   -3.1040    3.5164 S   0  0  0  0  0
   -2.4789   -4.0072    3.1409 C   0  0  0  0  0
   -2.8988   -4.7854    4.3872 C   0  0  0  0  0
   -4.1960   -5.5630    4.1498 C   0  0  0  0  0
   -4.6038   -6.3101    5.3854 C   0  0  0  0  0
   -3.8917   -7.3015    6.0236 C   0  0  0  0  0
   -4.5970   -7.7191    7.0939 N   0  0  0  0  0
   -5.7245   -6.9741    7.0854 C   0  0  0  0  0
   -5.7499   -6.1101    6.0536 N   0  0  0  0  0
    4.1735    2.1069   -3.6204 Br  0  0  0  0  0
   -3.4826    2.6852    1.9355 H   0  0  0  0  0
   -2.9318    2.8527    0.2301 H   0  0  0  0  0
   -1.0029    2.9258    1.8375 H   0  0  0  0  0
   -0.8813    1.5165    0.7352 H   0  0  0  0  0
   -0.3924    0.8459    3.1213 H   0  0  0  0  0
   -1.9778    1.5246    3.6246 H   0  0  0  0  0
   -2.2136   -0.8661    3.4679 H   0  0  0  0  0
   -4.0561   -1.0552    1.7504 H   0  0  0  0  0
   -4.1572    0.3923    2.8098 H   0  0  0  0  0
   -3.0762    0.3778   -0.0855 H   0  0  0  0  0
   -4.6483    1.0348    0.4740 H   0  0  0  0  0
   -1.2102   -0.7383    0.5997 H   0  0  0  0  0
    0.4534   -4.8411    0.1976 H   0  0  0  0  0
    0.2674   -4.8205    1.9627 H   0  0  0  0  0
    2.7483   -5.0538   -0.4611 H   0  0  0  0  0
    5.1422   -4.6445   -0.0975 H   0  0  0  0  0
    4.2103   -2.4458    3.5026 H   0  0  0  0  0
    1.8364   -2.8596    3.1354 H   0  0  0  0  0
   -2.2994   -4.7219    2.3089 H   0  0  0  0  0
   -3.2789   -3.2836    2.8752 H   0  0  0  0  0
   -3.0504   -4.0713    5.2271 H   0  0  0  0  0
   -2.0850   -5.4926    4.6623 H   0  0  0  0  0
   -4.0586   -6.2878    3.3188 H   0  0  0  0  0
   -5.0018   -4.8500    3.8700 H   0  0  0  0  0
   -2.9269   -7.6968    5.7349 H   0  0  0  0  0
   -6.5123   -7.0625    7.8212 H   0  0  0  0  0
   -6.5061   -5.4271    5.8255 H   0  0  0  0  0
    4.6252    1.6011   -2.2501 H   0  0  0  0  0
  1  6  1  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 37  1  0  0  0
  5 38  1  0  0  0
  6 39  1  0  0  0
  6 40  1  0  0  0
  7  8  1  0  0  0
  7 41  1  0  0  0
  8 20  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 47  1  0  0  0
 17 19  1  0  0  0
 17 18  2  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 48  1  0  0  0
 21 49  1  0  0  0
 22 23  1  0  0  0
 22 50  1  0  0  0
 22 51  1  0  0  0
 23 24  1  0  0  0
 23 52  1  0  0  0
 23 53  1  0  0  0
 24 25  2  0  0  0
 24 28  1  0  0  0
 25 26  1  0  0  0
 25 54  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
M  CHG  2  17   1  19  -1
M  END

>  <Chemical Name>
CHEMBL1923034

>  <PubChem CID>
57399554

>  <Formula>
C20H28BrN5O2S

>  <Molecular Weight>
482.441000

>  <IUPAC Name>
3-(1H-imidazol-5-yl)propyl N-cyclohexyl-N'-[(4-nitrophenyl)methyl]carbamimidothioate;hydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
C1CCC(CC1)NC(=NCC2=CC=C(C=C2)[N+](=O)[O-])SCCCC3=CN=CN3.Br

>  <Isomeric SMILES>
C1CCC(CC1)NC(=NCC2=CC=C(C=C2)[N+](=O)[O-])SCCCC3=CN=CN3.Br

>  <InChI Std. ID>
InChI=1S/C20H27N5O2S.BrH/c26-25(27)19-10-8-16(9-11-19)13-22-20(24-17-5-2-1-3-6-17)28-12-4-7-18-14-21-15-23-18;/h8-11,14-15,17H,1-7,12-13H2,(H,21,23)(H,22,24);1H

>  <InChI Key>
ATMQKCOQMVDSGK-UHFFFAOYSA-N

