
 CHEMBL208153

 56 57  0  0  0  0  0  0  0  0999 V2000
   13.7111    4.5334   -4.9294 C   0  0  0  0  0
   13.7765    5.8662   -4.1996 C   0  0  0  0  0
   12.3855    6.3051   -3.7460 C   0  0  0  0  0
   12.4275    7.6208   -2.9670 C   0  0  0  0  0
   11.0479    8.1064   -2.5095 C   0  0  0  0  0
   10.4139    7.1924   -1.5800 N   0  0  0  0  0
    9.6046    6.1782   -1.9915 C   0  0  0  0  0
    9.2682    6.0172   -3.1555 O   0  0  0  0  0
    9.1839    5.2425   -1.0610 N   0  0  0  0  0
    9.3178    5.1732    0.5762 S   0  0  0  0  0
    8.9830    6.4694    1.1295 O   0  0  0  0  0
    8.6182    3.9833    1.0028 O   0  0  0  0  0
   11.0560    4.8841    0.8515 C   0  0  0  0  0
   11.9139    5.9125    1.3069 C   0  0  0  0  0
   13.2594    5.5768    1.5478 C   0  0  0  0  0
   13.7471    4.2854    1.3355 C   0  0  0  0  0
   12.8712    3.2970    0.8919 C   0  0  0  0  0
   11.5229    3.5718    0.6604 C   0  0  0  0  0
   13.3802    1.9518    0.6687 N   0  0  0  0  0
   12.6984    1.0116    1.0937 O   0  0  0  0  0
   14.4555    1.8500    0.0647 O   0  0  0  0  0
   11.4812    7.2474    1.4475 N   0  0  0  0  0
   12.1329    8.4873    1.2590 C   0  0  0  0  0
   11.6087    9.6636    1.8347 C   0  0  0  0  0
   12.2346   10.9026    1.5894 C   0  0  0  0  0
   13.3957   10.9908    0.8159 C   0  0  0  0  0
   13.9360    9.8224    0.2845 C   0  0  0  0  0
   13.3160    8.5919    0.5132 C   0  0  0  0  0
   14.0449   12.3125    0.5325 C   0  0  0  0  0
   10.3600    9.6532    2.6771 C   0  0  0  0  0
   14.7060    4.2390   -5.2765 H   0  0  0  0  0
   13.0494    4.5948   -5.7993 H   0  0  0  0  0
   13.3346    3.7450   -4.2689 H   0  0  0  0  0
   14.2122    6.6239   -4.8603 H   0  0  0  0  0
   14.4392    5.7681   -3.3317 H   0  0  0  0  0
   11.9673    5.5127   -3.1164 H   0  0  0  0  0
   11.7301    6.4160   -4.6179 H   0  0  0  0  0
   12.8815    8.3994   -3.5915 H   0  0  0  0  0
   13.0792    7.4900   -2.0988 H   0  0  0  0  0
   10.3943    8.2670   -3.3735 H   0  0  0  0  0
   11.1540    9.0637   -1.9874 H   0  0  0  0  0
   10.6290    7.3073   -0.5996 H   0  0  0  0  0
    8.6119    4.4999   -1.4541 H   0  0  0  0  0
   13.9456    6.3275    1.9375 H   0  0  0  0  0
   14.7951    4.0665    1.5312 H   0  0  0  0  0
   10.8472    2.7823    0.3347 H   0  0  0  0  0
   10.4859    7.3423    1.6809 H   0  0  0  0  0
   11.8063   11.8106    2.0115 H   0  0  0  0  0
   14.8367    9.8599   -0.3241 H   0  0  0  0  0
   13.7595    7.7168    0.0489 H   0  0  0  0  0
   13.5754   13.1216    1.1010 H   0  0  0  0  0
   13.9586   12.5510   -0.5327 H   0  0  0  0  0
   15.1039   12.2820    0.8086 H   0  0  0  0  0
   10.2838   10.5622    3.2839 H   0  0  0  0  0
   10.3656    8.8110    3.3766 H   0  0  0  0  0
    9.4753    9.5909    2.0361 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  1  0  0  0
  2 34  1  0  0  0
  2 35  1  0  0  0
  3  4  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  7  1  0  0  0
  6 42  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 43  1  0  0  0
 10 13  1  0  0  0
 10 12  2  0  0  0
 10 11  2  0  0  0
 13 14  2  0  0  0
 13 18  1  0  0  0
 14 15  1  0  0  0
 14 22  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 46  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 30  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 29  1  0  0  0
 27 28  2  0  0  0
 27 49  1  0  0  0
 28 50  1  0  0  0
 29 51  1  0  0  0
 29 52  1  0  0  0
 29 53  1  0  0  0
 30 54  1  0  0  0
 30 55  1  0  0  0
 30 56  1  0  0  0
M  CHG  2  19   1  21  -1
M  END

>  <Chemical Name>
CHEMBL208153

>  <PubChem CID>
11597244

>  <Formula>
C20H26N4O5S

>  <Molecular Weight>
434.511000

>  <IUPAC Name>
1-[2-(2,4-dimethylanilino)-5-nitrophenyl]sulfonyl-3-pentylurea

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCNC(=O)NS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NC2=C(C=C(C=C2)C)C

>  <Isomeric SMILES>
CCCCCNC(=O)NS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NC2=C(C=C(C=C2)C)C

>  <InChI Std. ID>
InChI=1S/C20H26N4O5S/c1-4-5-6-11-21-20(25)23-30(28,29)19-13-16(24(26)27)8-10-18(19)22-17-9-7-14(2)12-15(17)3/h7-10,12-13,22H,4-6,11H2,1-3H3,(H2,21,23,25)

>  <InChI Key>
AUEYPIRVTQOLKH-UHFFFAOYSA-N

