
 CHEMBL72174

 34 35  0  0  0  0  0  0  0  0999 V2000
    3.5736    3.5239   -1.4112 C   0  0  0  0  0
    2.3887    3.1746   -0.7680 C   0  0  0  0  0
    2.1061    1.8320   -0.5026 C   0  0  0  0  0
    3.0196    0.8316   -0.8519 C   0  0  0  0  0
    4.1861    1.1883   -1.5342 C   0  0  0  0  0
    4.4662    2.5304   -1.8052 C   0  0  0  0  0
    2.6776   -0.4984   -0.5346 N   0  0  0  0  0
    3.4487   -1.6226   -0.4161 C   0  0  0  0  0
    2.6699   -3.1026   -0.4200 S   0  0  0  0  0
    4.7874   -1.4284   -0.2260 N   0  0  0  0  0
    5.8153   -2.4393   -0.0216 C   0  0  0  0  0
    6.3083   -3.0361   -1.3374 C   0  0  0  0  0
    7.4515   -4.0180   -1.0862 C   0  0  0  0  0
    7.9171   -4.6575   -2.3441 C   0  0  0  0  0
    8.9004   -4.3158   -3.2478 C   0  0  0  0  0
    8.9748   -5.2351   -4.2617 N   0  0  0  0  0
    8.0507   -6.1267   -3.9898 C   0  0  0  0  0
    7.3795   -5.8190   -2.8412 N   0  0  0  0  0
    3.7943    4.5676   -1.6189 H   0  0  0  0  0
    1.6840    3.9469   -0.4702 H   0  0  0  0  0
    1.1790    1.5835    0.0080 H   0  0  0  0  0
    4.8727    0.4356   -1.9110 H   0  0  0  0  0
    5.3760    2.7965   -2.3375 H   0  0  0  0  0
    1.6899   -0.6788   -0.3870 H   0  0  0  0  0
    5.0359   -0.4938    0.0711 H   0  0  0  0  0
    5.4352   -3.2172    0.6484 H   0  0  0  0  0
    6.6433   -1.9369    0.4917 H   0  0  0  0  0
    6.6427   -2.2322   -2.0060 H   0  0  0  0  0
    5.4858   -3.5415   -1.8573 H   0  0  0  0  0
    7.1306   -4.7924   -0.3783 H   0  0  0  0  0
    8.2924   -3.4929   -0.6162 H   0  0  0  0  0
    9.5610   -3.4587   -3.2207 H   0  0  0  0  0
    7.8236   -7.0053   -4.5787 H   0  0  0  0  0
    6.6246   -6.3555   -2.4354 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 19  1  0  0  0
  2  3  1  0  0  0
  2 20  1  0  0  0
  3  4  2  0  0  0
  3 21  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 22  1  0  0  0
  6 23  1  0  0  0
  7  8  1  0  0  0
  7 24  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 25  1  0  0  0
 11 12  1  0  0  0
 11 26  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 12 29  1  0  0  0
 13 14  1  0  0  0
 13 30  1  0  0  0
 13 31  1  0  0  0
 14 15  2  0  0  0
 14 18  1  0  0  0
 15 16  1  0  0  0
 15 32  1  0  0  0
 16 17  2  0  0  0
 17 18  1  0  0  0
 17 33  1  0  0  0
 18 34  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL72174

>  <PubChem CID>
11777401

>  <Formula>
C13H16N4S

>  <Molecular Weight>
260.359000

>  <IUPAC Name>
1-[3-(1H-imidazol-5-yl)propyl]-3-phenylthiourea

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)NC(=S)NCCCC2=CN=CN2

>  <Isomeric SMILES>
C1=CC=C(C=C1)NC(=S)NCCCC2=CN=CN2

>  <InChI Std. ID>
InChI=1S/C13H16N4S/c18-13(17-11-5-2-1-3-6-11)15-8-4-7-12-9-14-10-16-12/h1-3,5-6,9-10H,4,7-8H2,(H,14,16)(H2,15,17,18)

>  <InChI Key>
BZCQBQZXPUQAEQ-UHFFFAOYSA-N

