
 CHEMBL1202323

 57 57  0  0  0  0  0  0  0  0999 V2000
   -1.3003    0.0871   -1.2089 C   0  0  0  0  0
   -0.5544    0.6761   -2.2304 C   0  0  0  0  0
    0.8404    0.7064   -2.1542 C   0  0  0  0  0
    1.5107    0.1448   -1.0487 C   0  0  0  0  0
    0.7423   -0.4363   -0.0178 C   0  0  0  0  0
   -0.6531   -0.4667   -0.1043 C   0  0  0  0  0
    3.0373    0.2055   -0.9919 C   0  0  0  0  0
    3.5510    1.0029    0.2296 C   0  0  0  0  0
    3.0655    2.4614    0.2304 C   0  0  0  0  0
    3.5173    3.1313   -0.9729 N   0  0  0  0  0
    3.2602    4.3623   -1.2735 C   0  0  0  0  0
    2.4912    5.2012   -0.4198 N   0  0  0  0  0
    3.8841    5.0230   -2.8226 S   0  0  0  0  0
    2.4056    4.5194   -3.7641 C   0  0  0  0  0
    2.5487    4.9380   -5.2291 C   0  0  0  0  0
    1.3131    4.5202   -6.0365 C   0  0  0  0  0
    1.4338    4.9284   -7.4760 C   0  0  0  0  0
    0.5938    5.7765   -8.1603 C   0  0  0  0  0
    1.0291    5.8837   -9.4317 N   0  0  0  0  0
    2.1250    5.0974   -9.4958 C   0  0  0  0  0
    2.3908    4.5042   -8.3157 N   0  0  0  0  0
    3.6934   -1.1716   -1.0845 C   0  0  0  0  0
    4.4623   -1.4882   -2.2244 C   0  0  0  0  0
    5.0809   -2.7355   -2.3427 C   0  0  0  0  0
    4.9444   -3.6842   -1.3300 C   0  0  0  0  0
    4.1945   -3.3855   -0.1920 C   0  0  0  0  0
    3.5746   -2.1381   -0.0628 C   0  0  0  0  0
   -0.8306    0.8103    4.6166 Br  0  0  0  0  0
    0.8662   -2.7226    3.3796 Br  0  0  0  0  0
   -2.3806    0.0642   -1.2707 H   0  0  0  0  0
   -1.0581    1.1116   -3.0843 H   0  0  0  0  0
    1.3988    1.1691   -2.9577 H   0  0  0  0  0
    1.2047   -0.8546    0.8565 H   0  0  0  0  0
   -1.2327   -0.9173    0.6913 H   0  0  0  0  0
    3.3758    0.7671   -1.8904 H   0  0  0  0  0
    4.6634    1.0123    0.2114 H   0  0  0  0  0
    3.2307    0.5121    1.1736 H   0  0  0  0  0
    3.4806    2.9764    1.1243 H   0  0  0  0  0
    1.9553    2.4850    0.2846 H   0  0  0  0  0
    2.1118    4.8652    0.4754 H   0  0  0  0  0
    2.3044    6.1751   -0.6985 H   0  0  0  0  0
    1.5104    5.0189   -3.3339 H   0  0  0  0  0
    2.3008    3.4141   -3.7161 H   0  0  0  0  0
    3.4552    4.4565   -5.6579 H   0  0  0  0  0
    2.6698    6.0424   -5.2850 H   0  0  0  0  0
    0.4107    4.9971   -5.5947 H   0  0  0  0  0
    1.1881    3.4171   -5.9901 H   0  0  0  0  0
   -0.2784    6.2832   -7.7675 H   0  0  0  0  0
    2.7184    4.9587  -10.3904 H   0  0  0  0  0
    3.1767    3.8505   -8.1059 H   0  0  0  0  0
    4.5833   -0.7685   -3.0241 H   0  0  0  0  0
    5.6677   -2.9654   -3.2230 H   0  0  0  0  0
    5.4241   -4.6498   -1.4248 H   0  0  0  0  0
    4.0957   -4.1212    0.5963 H   0  0  0  0  0
    3.0212   -1.9377    0.8366 H   0  0  0  0  0
    0.3619    1.3807    3.8489 H   0  0  0  0  0
    1.7826   -1.4988    3.4062 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  2 31  1  0  0  0
  3  4  2  0  0  0
  3 32  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6 34  1  0  0  0
  7 22  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  1  0  0  0
  8 36  1  0  0  0
  8 37  1  0  0  0
  9 10  1  0  0  0
  9 38  1  0  0  0
  9 39  1  0  0  0
 10 11  2  0  0  0
 11 13  1  0  0  0
 11 12  1  0  0  0
 12 40  1  0  0  0
 12 41  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 14 43  1  0  0  0
 15 16  1  0  0  0
 15 44  1  0  0  0
 15 45  1  0  0  0
 16 17  1  0  0  0
 16 46  1  0  0  0
 16 47  1  0  0  0
 17 18  2  0  0  0
 17 21  1  0  0  0
 18 19  1  0  0  0
 18 48  1  0  0  0
 19 20  2  0  0  0
 20 21  1  0  0  0
 20 49  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
 24 25  2  0  0  0
 24 52  1  0  0  0
 25 26  1  0  0  0
 25 53  1  0  0  0
 26 27  2  0  0  0
 26 54  1  0  0  0
 27 55  1  0  0  0
 28 56  1  0  0  0
 29 57  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1202323

>  <PubChem CID>
49860095

>  <Formula>
C22H28Br2N4S

>  <Molecular Weight>
540.362000

>  <IUPAC Name>
3-(1H-imidazol-5-yl)propyl N'-(3,3-diphenylpropyl)carbamimidothioate;dihydrobromide

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)C(CCN=C(N)SCCCC2=CN=CN2)C3=CC=CC=C3.Br.Br

>  <Isomeric SMILES>
C1=CC=C(C=C1)C(CCN=C(N)SCCCC2=CN=CN2)C3=CC=CC=C3.Br.Br

>  <InChI Std. ID>
InChI=1S/C22H26N4S.2BrH/c23-22(27-15-7-12-20-16-24-17-26-20)25-14-13-21(18-8-3-1-4-9-18)19-10-5-2-6-11-19;;/h1-6,8-11,16-17,21H,7,12-15H2,(H2,23,25)(H,24,26);2*1H

>  <InChI Key>
BNHUEQYRQBEDDK-UHFFFAOYSA-N

