
 CHEMBL2402427

 51 52  0  0  0  0  0  0  0  0999 V2000
   12.0932   11.3817   -4.9879 C   0  0  0  0  0
   12.6860   10.0625   -5.4585 C   0  0  0  0  0
   11.6719    8.9246   -5.3479 C   0  0  0  0  0
   12.2917    7.5792   -5.7430 C   0  0  0  0  0
   11.2784    6.4349   -5.7355 C   0  0  0  0  0
   10.6484    6.2793   -4.4418 N   0  0  0  0  0
   10.8797    5.2302   -3.6067 C   0  0  0  0  0
   11.6593    4.3189   -3.8225 O   0  0  0  0  0
   10.1239    5.3316   -2.4558 N   0  0  0  0  0
    9.9312    4.1347   -1.3309 S   0  0  0  0  0
    9.0539    4.6800   -0.3152 O   0  0  0  0  0
    9.5642    2.9125   -2.0141 O   0  0  0  0  0
   11.5270    3.9186   -0.5943 C   0  0  0  0  0
   12.0810    4.9141    0.2185 C   0  0  0  0  0
   13.2074    4.5946    0.9931 C   0  0  0  0  0
   13.8372    3.3548    0.8623 C   0  0  0  0  0
   13.3299    2.4003   -0.0211 C   0  0  0  0  0
   12.1596    2.6721   -0.7328 C   0  0  0  0  0
   13.9990    1.1401   -0.1710 C   0  0  0  0  0
   14.5568    0.1310   -0.2806 N   0  0  0  0  0
   11.4851    6.1595    0.2476 O   0  0  0  0  0
   12.2564    7.2530    0.5787 C   0  0  0  0  0
   11.7201    8.1476    1.5029 C   0  0  0  0  0
   12.4870    9.2243    1.9552 C   0  0  0  0  0
   13.7899    9.4196    1.4776 C   0  0  0  0  0
   14.2949    8.5529    0.5011 C   0  0  0  0  0
   13.5196    7.4913    0.0292 C   0  0  0  0  0
   14.6488   10.5056    2.0569 C   0  0  0  0  0
   12.8290   12.1855   -5.0886 H   0  0  0  0  0
   11.7964   11.3241   -3.9355 H   0  0  0  0  0
   11.2117   11.6505   -5.5788 H   0  0  0  0  0
   13.5723    9.8331   -4.8558 H   0  0  0  0  0
   13.0164   10.1653   -6.4985 H   0  0  0  0  0
   10.8085    9.1380   -5.9898 H   0  0  0  0  0
   11.3034    8.8746   -4.3163 H   0  0  0  0  0
   13.1141    7.3440   -5.0566 H   0  0  0  0  0
   12.7218    7.6569   -6.7489 H   0  0  0  0  0
   11.7712    5.5017   -6.0279 H   0  0  0  0  0
   10.4789    6.6318   -6.4580 H   0  0  0  0  0
    9.9373    6.9442   -4.1841 H   0  0  0  0  0
    9.5861    6.1586   -2.2392 H   0  0  0  0  0
   13.6194    5.3076    1.7048 H   0  0  0  0  0
   14.7279    3.1457    1.4533 H   0  0  0  0  0
   11.7335    1.9104   -1.3859 H   0  0  0  0  0
   10.7204    7.9895    1.8991 H   0  0  0  0  0
   12.0714    9.8971    2.7026 H   0  0  0  0  0
   15.3037    8.6856    0.1157 H   0  0  0  0  0
   13.9320    6.8291   -0.7273 H   0  0  0  0  0
   14.9689   10.2253    3.0662 H   0  0  0  0  0
   14.0977   11.4498    2.1048 H   0  0  0  0  0
   15.5447   10.6739    1.4502 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  1  0  0  0
  4 36  1  0  0  0
  4 37  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  5 39  1  0  0  0
  6  7  1  0  0  0
  6 40  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 41  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 21  1  0  0  0
 15 16  2  0  0  0
 15 42  1  0  0  0
 16 17  1  0  0  0
 16 43  1  0  0  0
 17 18  2  0  0  0
 17 19  1  0  0  0
 18 44  1  0  0  0
 19 20  3  0  0  0
 21 22  1  0  0  0
 22 23  2  0  0  0
 22 27  1  0  0  0
 23 24  1  0  0  0
 23 45  1  0  0  0
 24 25  2  0  0  0
 24 46  1  0  0  0
 25 26  1  0  0  0
 25 28  1  0  0  0
 26 27  2  0  0  0
 26 47  1  0  0  0
 27 48  1  0  0  0
 28 49  1  0  0  0
 28 50  1  0  0  0
 28 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2402427

>  <PubChem CID>
71740185

>  <Formula>
C20H23N3O4S

>  <Molecular Weight>
401.481000

>  <IUPAC Name>
1-[5-cyano-2-(4-methylphenoxy)phenyl]sulfonyl-3-pentylurea

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCNC(=O)NS(=O)(=O)C1=C(C=CC(=C1)C#N)OC2=CC=C(C=C2)C

>  <Isomeric SMILES>
CCCCCNC(=O)NS(=O)(=O)C1=C(C=CC(=C1)C#N)OC2=CC=C(C=C2)C

>  <InChI Std. ID>
InChI=1S/C20H23N3O4S/c1-3-4-5-12-22-20(24)23-28(25,26)19-13-16(14-21)8-11-18(19)27-17-9-6-15(2)7-10-17/h6-11,13H,3-5,12H2,1-2H3,(H2,22,23,24)

>  <InChI Key>
AMTRTEPEPPVGBR-UHFFFAOYSA-N

