
 CHEMBL164968

 33 34  0  0  0  0  0  0  0  0999 V2000
    9.7266    3.6976    2.1681 C   0  0  0  0  0
    8.4825    3.2268    2.5776 C   0  0  0  0  0
    7.7251    2.4162    1.7288 C   0  0  0  0  0
    8.2004    2.0632    0.4561 C   0  0  0  0  0
    9.4568    2.5497    0.0589 C   0  0  0  0  0
   10.2144    3.3587    0.9084 C   0  0  0  0  0
    7.4249    1.1934   -0.5103 C   0  0  0  0  0
    6.1764    0.6911    0.0349 N   0  0  0  0  0
    5.7670   -0.6048    0.1839 C   0  0  0  0  0
    6.5687   -1.9782   -0.3079 S   0  0  0  0  0
    4.5634   -0.7280    0.8468 N   0  0  0  0  0
    4.1152    0.3470    1.6461 N   0  0  0  0  0
    2.8265    0.1439    2.2023 C   0  0  0  0  0
    2.5104    0.7574    3.4237 C   0  0  0  0  0
    1.2393    0.6215    3.9883 C   0  0  0  0  0
    0.2561   -0.1052    3.3224 C   0  0  0  0  0
    0.5368   -0.6744    2.0828 C   0  0  0  0  0
    1.8078   -0.5336    1.5185 C   0  0  0  0  0
   10.3163    4.3259    2.8303 H   0  0  0  0  0
    8.1005    3.4882    3.5609 H   0  0  0  0  0
    6.7621    2.0620    2.0821 H   0  0  0  0  0
    9.8576    2.2940   -0.9203 H   0  0  0  0  0
   11.1862    3.7230    0.5861 H   0  0  0  0  0
    8.0632    0.3674   -0.8348 H   0  0  0  0  0
    7.1596    1.7911   -1.3894 H   0  0  0  0  0
    5.4491    1.3660    0.2436 H   0  0  0  0  0
    4.2816   -1.6638    1.1315 H   0  0  0  0  0
    4.7931    0.5548    2.3831 H   0  0  0  0  0
    3.2561    1.3445    3.9538 H   0  0  0  0  0
    1.0170    1.0888    4.9441 H   0  0  0  0  0
   -0.7329   -0.2128    3.7602 H   0  0  0  0  0
   -0.2358   -1.2194    1.5469 H   0  0  0  0  0
    1.9912   -0.9546    0.5333 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
  7 25  1  0  0  0
  8  9  1  0  0  0
  8 26  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 27  1  0  0  0
 12 13  1  0  0  0
 12 28  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 29  1  0  0  0
 15 16  2  0  0  0
 15 30  1  0  0  0
 16 17  1  0  0  0
 16 31  1  0  0  0
 17 18  2  0  0  0
 17 32  1  0  0  0
 18 33  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL164968

>  <PubChem CID>
2324360

>  <Formula>
C14H15N3S

>  <Molecular Weight>
257.355000

>  <IUPAC Name>
1-anilino-3-benzylthiourea

>  <XlogP>
3.300

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
C1=CC=C(C=C1)CNC(=S)NNC2=CC=CC=C2

>  <Isomeric SMILES>
C1=CC=C(C=C1)CNC(=S)NNC2=CC=CC=C2

>  <InChI Std. ID>
InChI=1S/C14H15N3S/c18-14(15-11-12-7-3-1-4-8-12)17-16-13-9-5-2-6-10-13/h1-10,16H,11H2,(H2,15,17,18)

>  <InChI Key>
BXIJDLFIMVLRQN-UHFFFAOYSA-N

