
 CHEMBL165240

 36 37  0  0  0  0  0  0  0  0999 V2000
   -0.5625   -0.7259   -3.6758 C   0  0  0  0  0
   -0.3700   -1.0321   -2.3304 C   0  0  0  0  0
    0.8581   -0.7657   -1.7232 C   0  0  0  0  0
    1.9082   -0.1927   -2.4567 C   0  0  0  0  0
    1.7030    0.1081   -3.8101 C   0  0  0  0  0
    0.4728   -0.1574   -4.4154 C   0  0  0  0  0
    3.2104    0.1426   -1.7768 C   0  0  0  0  0
    3.8500   -1.0456   -1.2252 N   0  0  0  0  0
    4.7656   -1.0613   -0.2179 C   0  0  0  0  0
    5.2424    0.2541    0.6938 S   0  0  0  0  0
    5.3387   -2.2547    0.0815 N   0  0  0  0  0
    5.1086   -3.5735   -0.4777 C   0  0  0  0  0
    6.3353   -4.4399   -0.3238 C   0  0  0  0  0
    7.5266   -4.0321   -0.9536 C   0  0  0  0  0
    8.6868   -4.8101   -0.8859 C   0  0  0  0  0
    8.6836   -6.0208   -0.1958 C   0  0  0  0  0
    7.5225   -6.4519    0.4409 C   0  0  0  0  0
    6.3663   -5.6574    0.3777 C   0  0  0  0  0
    5.1972   -6.1426    1.0869 N   0  0  0  0  0
    4.7393   -7.2376    0.7353 O   0  0  0  0  0
    4.7514   -5.4323    1.9971 O   0  0  0  0  0
   -1.5228   -0.9235   -4.1455 H   0  0  0  0  0
   -1.1788   -1.4687   -1.7498 H   0  0  0  0  0
    0.9921   -0.9945   -0.6671 H   0  0  0  0  0
    2.4941    0.5648   -4.4008 H   0  0  0  0  0
    0.3182    0.0883   -5.4631 H   0  0  0  0  0
    3.0208    0.8854   -0.9957 H   0  0  0  0  0
    3.9209    0.5809   -2.4874 H   0  0  0  0  0
    3.7170   -1.8811   -1.7702 H   0  0  0  0  0
    5.9210   -2.2140    0.9123 H   0  0  0  0  0
    4.8761   -3.4960   -1.5448 H   0  0  0  0  0
    4.2193   -3.9803    0.0092 H   0  0  0  0  0
    7.5567   -3.0918   -1.5052 H   0  0  0  0  0
    9.5950   -4.4689   -1.3785 H   0  0  0  0  0
    9.5874   -6.6243   -0.1523 H   0  0  0  0  0
    7.5232   -7.3960    0.9822 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 22  1  0  0  0
  2  3  1  0  0  0
  2 23  1  0  0  0
  3  4  2  0  0  0
  3 24  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 25  1  0  0  0
  6 26  1  0  0  0
  7  8  1  0  0  0
  7 27  1  0  0  0
  7 28  1  0  0  0
  8  9  1  0  0  0
  8 29  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 30  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 12 32  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 33  1  0  0  0
 15 16  2  0  0  0
 15 34  1  0  0  0
 16 17  1  0  0  0
 16 35  1  0  0  0
 17 18  2  0  0  0
 17 36  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
M  CHG  2  19   1  21  -1
M  END

>  <Chemical Name>
CHEMBL165240

>  <PubChem CID>
10542327

>  <Formula>
C15H15N3O2S

>  <Molecular Weight>
301.364000

>  <IUPAC Name>
1-benzyl-3-[(2-nitrophenyl)methyl]thiourea

>  <XlogP>
3.200

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
C1=CC=C(C=C1)CNC(=S)NCC2=CC=CC=C2[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)CNC(=S)NCC2=CC=CC=C2[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C15H15N3O2S/c19-18(20)14-9-5-4-8-13(14)11-17-15(21)16-10-12-6-2-1-3-7-12/h1-9H,10-11H2,(H2,16,17,21)

>  <InChI Key>
VINSXRDWXJGJCA-UHFFFAOYSA-N

