
 CHEMBL164848

 53 55  0  0  0  0  0  0  0  0999 V2000
    7.1792    3.7594    0.2747 C   0  0  0  0  0
    7.4623    2.6040   -0.4489 C   0  0  0  0  0
    8.1310    1.5414    0.1619 C   0  0  0  0  0
    8.5192    1.6185    1.5080 C   0  0  0  0  0
    8.2203    2.7857    2.2273 C   0  0  0  0  0
    7.5602    3.8517    1.6115 C   0  0  0  0  0
    9.2101    0.4621    2.1864 C   0  0  0  0  0
    8.2514   -0.4144    2.8398 N   0  0  0  0  0
    7.5630   -1.4718    2.3291 C   0  0  0  0  0
    6.3845   -2.1853    3.2804 S   0  0  0  0  0
    7.9174   -1.8957    1.0713 N   0  0  0  0  0
    7.0464   -2.7057    0.3262 N   0  0  0  0  0
    7.5544   -3.9758   -0.0509 C   0  0  0  0  0
    8.9017   -4.3384   -0.2485 C   0  0  0  0  0
    9.2795   -5.6319   -0.6498 C   0  0  0  0  0
    8.2899   -6.5809   -0.8984 C   0  0  0  0  0
    6.9432   -6.2366   -0.8039 C   0  0  0  0  0
    6.5879   -4.9474   -0.3913 C   0  0  0  0  0
    8.7455   -8.2216   -1.3939 S   0  0  0  0  0
    7.7066   -8.7178   -2.2657 O   0  0  0  0  0
   10.1354   -8.2100   -1.7917 O   0  0  0  0  0
    8.6091   -9.0653    0.0442 N   0  0  0  0  0
    9.7364   -9.0128    0.9768 C   0  0  0  0  0
    9.4393   -9.7043    2.2881 C   0  0  0  0  0
    8.1717   -9.6361    2.8865 C   0  0  0  0  0
    7.9274  -10.2660    4.1088 C   0  0  0  0  0
    8.9508  -10.9534    4.7575 C   0  0  0  0  0
   10.2210  -11.0068    4.1887 C   0  0  0  0  0
   10.4655  -10.3827    2.9640 C   0  0  0  0  0
    9.9885   -3.3968   -0.0522 N   0  0  0  0  0
   10.8780   -3.7247    0.7479 O   0  0  0  0  0
    9.9835   -2.3533   -0.7233 O   0  0  0  0  0
    6.6612    4.5866   -0.2034 H   0  0  0  0  0
    7.1624    2.5280   -1.4912 H   0  0  0  0  0
    8.3448    0.6573   -0.4323 H   0  0  0  0  0
    8.5025    2.8747    3.2740 H   0  0  0  0  0
    7.3401    4.7542    2.1758 H   0  0  0  0  0
    9.8874    0.8354    2.9633 H   0  0  0  0  0
    9.8252   -0.0988    1.4761 H   0  0  0  0  0
    7.9209   -0.1130    3.7488 H   0  0  0  0  0
    8.4890   -1.2912    0.4877 H   0  0  0  0  0
    6.1332   -2.7870    0.7898 H   0  0  0  0  0
   10.3315   -5.8878   -0.7689 H   0  0  0  0  0
    6.1660   -6.9595   -1.0455 H   0  0  0  0  0
    5.5276   -4.7022   -0.3318 H   0  0  0  0  0
    8.1455   -9.9661   -0.0696 H   0  0  0  0  0
   10.0061   -7.9740    1.1948 H   0  0  0  0  0
   10.5934   -9.5080    0.5053 H   0  0  0  0  0
    7.3628   -9.0909    2.4046 H   0  0  0  0  0
    6.9386  -10.2158    4.5576 H   0  0  0  0  0
    8.7604  -11.4411    5.7101 H   0  0  0  0  0
   11.0234  -11.5322    4.7006 H   0  0  0  0  0
   11.4673  -10.4301    2.5413 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  3  4  2  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4  7  1  0  0  0
  5  6  2  0  0  0
  5 36  1  0  0  0
  6 37  1  0  0  0
  7  8  1  0  0  0
  7 38  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  1  0  0  0
 11 41  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 30  1  0  0  0
 15 16  2  0  0  0
 15 43  1  0  0  0
 16 17  1  0  0  0
 16 19  1  0  0  0
 17 18  2  0  0  0
 17 44  1  0  0  0
 18 45  1  0  0  0
 19 22  1  0  0  0
 19 21  2  0  0  0
 19 20  2  0  0  0
 22 23  1  0  0  0
 22 46  1  0  0  0
 23 24  1  0  0  0
 23 47  1  0  0  0
 23 48  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 49  1  0  0  0
 26 27  2  0  0  0
 26 50  1  0  0  0
 27 28  1  0  0  0
 27 51  1  0  0  0
 28 29  2  0  0  0
 28 52  1  0  0  0
 29 53  1  0  0  0
 30 32  1  0  0  0
 30 31  2  0  0  0
M  CHG  2  30   1  32  -1
M  END

>  <Chemical Name>
CHEMBL164848

>  <PubChem CID>
10504589

>  <Formula>
C21H21N5O4S2

>  <Molecular Weight>
471.550000

>  <IUPAC Name>
1-benzyl-3-[4-(benzylsulfamoyl)-2-nitroanilino]thiourea

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
C1=CC=C(C=C1)CNC(=S)NNC2=C(C=C(C=C2)S(=O)(=O)NCC3=CC=CC=C3)[N+](=O)[O-]

>  <Isomeric SMILES>
C1=CC=C(C=C1)CNC(=S)NNC2=C(C=C(C=C2)S(=O)(=O)NCC3=CC=CC=C3)[N+](=O)[O-]

>  <InChI Std. ID>
InChI=1S/C21H21N5O4S2/c27-26(28)20-13-18(32(29,30)23-15-17-9-5-2-6-10-17)11-12-19(20)24-25-21(31)22-14-16-7-3-1-4-8-16/h1-13,23-24H,14-15H2,(H2,22,25,31)

>  <InChI Key>
GHGRXPKZAXAJFP-UHFFFAOYSA-N

