
 CHEMBL1078533

 56 57  0  0  0  0  0  0  0  0999 V2000
    6.6333    9.1477    3.7852 C   0  0  0  0  0
    5.9961   10.2208    2.9150 C   0  0  0  0  0
    6.8166   10.5642    1.6690 C   0  0  0  0  0
    6.9231    9.4018    0.6787 C   0  0  0  0  0
    7.7119    9.7999   -0.5732 C   0  0  0  0  0
    7.7833    8.6655   -1.5985 C   0  0  0  0  0
    8.4955    7.5023   -1.1023 N   0  0  0  0  0
    9.8754    7.4681   -1.1032 C   0  0  0  0  0
   10.5571    8.4040   -1.5044 O   0  0  0  0  0
   10.3368    6.2894   -0.5555 N   0  0  0  0  0
   11.6861    5.9113   -0.4035 C   0  0  0  0  0
   12.7328    6.5111   -1.1105 C   0  0  0  0  0
   14.0584    6.1413   -0.8686 C   0  0  0  0  0
   14.3382    5.1691    0.0925 C   0  0  0  0  0
   13.3021    4.5152    0.7620 C   0  0  0  0  0
   11.9776    4.8847    0.5061 C   0  0  0  0  0
   16.0290    4.7535    0.4468 S   0  0  0  0  0
   16.0423    3.4503    1.0742 O   0  0  0  0  0
   16.8087    5.0353   -0.7393 O   0  0  0  0  0
   16.4208    5.9736    1.5649 N   0  0  0  0  0
   16.8847    5.5382    2.8424 C   0  0  0  0  0
   18.2417    5.2905    3.0408 C   0  0  0  0  0
   18.6879    4.8314    4.2816 C   0  0  0  0  0
   17.7825    4.6058    5.3300 C   0  0  0  0  0
   16.4185    4.8487    5.1100 C   0  0  0  0  0
   15.9697    5.3049    3.8668 C   0  0  0  0  0
   18.2738    4.0911    6.6596 C   0  0  0  0  0
   19.1550    5.0519    7.3122 N   0  0  0  0  0
    6.0466    9.0071    4.6987 H   0  0  0  0  0
    7.6502    9.4300    4.0755 H   0  0  0  0  0
    6.6752    8.1837    3.2701 H   0  0  0  0  0
    5.8784   11.1306    3.5158 H   0  0  0  0  0
    4.9890    9.9020    2.6224 H   0  0  0  0  0
    7.8197   10.8907    1.9689 H   0  0  0  0  0
    6.3421   11.4182    1.1697 H   0  0  0  0  0
    5.9169    9.0750    0.3899 H   0  0  0  0  0
    7.4168    8.5506    1.1588 H   0  0  0  0  0
    8.7224   10.1125   -0.2840 H   0  0  0  0  0
    7.2309   10.6659   -1.0442 H   0  0  0  0  0
    8.2791    9.0199   -2.5092 H   0  0  0  0  0
    6.7748    8.3379   -1.8722 H   0  0  0  0  0
    8.0317    6.6104   -1.1874 H   0  0  0  0  0
    9.6592    5.7862   -0.0026 H   0  0  0  0  0
   12.5437    7.2751   -1.8599 H   0  0  0  0  0
   14.8579    6.6281   -1.4222 H   0  0  0  0  0
   13.5161    3.7356    1.4900 H   0  0  0  0  0
   11.1826    4.3807    1.0499 H   0  0  0  0  0
   17.0689    6.6122    1.1010 H   0  0  0  0  0
   18.9603    5.4427    2.2409 H   0  0  0  0  0
   19.7495    4.6457    4.4350 H   0  0  0  0  0
   15.6946    4.6785    5.9036 H   0  0  0  0  0
   14.9105    5.4856    3.7094 H   0  0  0  0  0
   18.8082    3.1472    6.5023 H   0  0  0  0  0
   17.4285    3.8716    7.3217 H   0  0  0  0  0
   18.6436    5.9208    7.4584 H   0  0  0  0  0
   19.4017    4.7033    8.2362 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
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 43  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 44  1  0  0  0
 13 14  2  0  0  0
 13 45  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 46  1  0  0  0
 16 47  1  0  0  0
 17 20  1  0  0  0
 17 19  2  0  0  0
 17 18  2  0  0  0
 20 21  1  0  0  0
 20 48  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 49  1  0  0  0
 23 24  2  0  0  0
 23 50  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  2  0  0  0
 25 51  1  0  0  0
 26 52  1  0  0  0
 27 28  1  0  0  0
 27 53  1  0  0  0
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 28 55  1  0  0  0
 28 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1078533

>  <PubChem CID>
46882807

>  <Formula>
C20H28N4O3S

>  <Molecular Weight>
404.529000

>  <IUPAC Name>
1-[4-[[4-(aminomethyl)phenyl]sulfamoyl]phenyl]-3-hexylurea

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCCCCNC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)CN

>  <Isomeric SMILES>
CCCCCCNC(=O)NC1=CC=C(C=C1)S(=O)(=O)NC2=CC=C(C=C2)CN

>  <InChI Std. ID>
InChI=1S/C20H28N4O3S/c1-2-3-4-5-14-22-20(25)23-17-10-12-19(13-11-17)28(26,27)24-18-8-6-16(15-21)7-9-18/h6-13,24H,2-5,14-15,21H2,1H3,(H2,22,23,25)

>  <InChI Key>
AGUXGNJNKDLAHB-UHFFFAOYSA-N

