
 CHEMBL1077716

 51 52  0  0  0  0  0  0  0  0999 V2000
    7.6180    3.6951    6.9593 C   0  0  0  0  0
    7.4423    4.7689    5.8965 C   0  0  0  0  0
    8.4309    5.9200    6.0922 C   0  0  0  0  0
    8.2414    7.0668    5.0923 C   0  0  0  0  0
    8.5127    6.6551    3.6416 C   0  0  0  0  0
    8.3495    7.8147    2.6586 C   0  0  0  0  0
    9.3639    8.8399    2.8092 N   0  0  0  0  0
   10.6092    8.9327    2.2577 C   0  0  0  0  0
   11.2315    9.9779    2.4191 O   0  0  0  0  0
   11.0400    7.8245    1.5821 N   0  0  0  0  0
   12.2603    7.6568    0.8975 C   0  0  0  0  0
   13.1317    8.7052    0.5857 C   0  0  0  0  0
   14.3424    8.4535   -0.0713 C   0  0  0  0  0
   14.6737    7.1454   -0.4304 C   0  0  0  0  0
   13.8090    6.0907   -0.1337 C   0  0  0  0  0
   12.6024    6.3511    0.5174 C   0  0  0  0  0
   16.2346    6.8106   -1.2183 S   0  0  0  0  0
   17.1987    7.7533   -0.6891 O   0  0  0  0  0
   16.4724    5.3842   -1.1586 O   0  0  0  0  0
   15.9764    7.2573   -2.8247 N   0  0  0  0  0
   14.8133    6.7896   -3.4950 C   0  0  0  0  0
   13.8076    7.7047   -3.8064 C   0  0  0  0  0
   12.6314    7.2666   -4.4137 C   0  0  0  0  0
   12.4642    5.9150   -4.7123 C   0  0  0  0  0
   13.4707    5.0005   -4.4005 C   0  0  0  0  0
   14.6461    5.4360   -3.7857 C   0  0  0  0  0
    6.9102    2.8773    6.7907 H   0  0  0  0  0
    7.4386    4.0989    7.9606 H   0  0  0  0  0
    8.6300    3.2784    6.9314 H   0  0  0  0  0
    6.4151    5.1493    5.9344 H   0  0  0  0  0
    7.5836    4.3065    4.9142 H   0  0  0  0  0
    9.4580    5.5413    6.0240 H   0  0  0  0  0
    8.3112    6.3254    7.1048 H   0  0  0  0  0
    8.9229    7.8785    5.3741 H   0  0  0  0  0
    7.2228    7.4637    5.1807 H   0  0  0  0  0
    7.8059    5.8722    3.3462 H   0  0  0  0  0
    9.5188    6.2274    3.5671 H   0  0  0  0  0
    7.3769    8.2991    2.7974 H   0  0  0  0  0
    8.3849    7.4375    1.6309 H   0  0  0  0  0
    9.1152    9.6793    3.3195 H   0  0  0  0  0
   10.4990    6.9891    1.7281 H   0  0  0  0  0
   12.8944    9.7334    0.8459 H   0  0  0  0  0
   15.0162    9.2799   -0.2859 H   0  0  0  0  0
   14.0678    5.0670   -0.3996 H   0  0  0  0  0
   11.9454    5.5151    0.7454 H   0  0  0  0  0
   16.2723    8.2161   -3.0003 H   0  0  0  0  0
   13.9209    8.7581   -3.5664 H   0  0  0  0  0
   11.8446    7.9788   -4.6495 H   0  0  0  0  0
   11.5483    5.5740   -5.1890 H   0  0  0  0  0
   13.3407    3.9472   -4.6364 H   0  0  0  0  0
   15.4256    4.7173   -3.5464 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  2 31  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  5 37  1  0  0  0
  6  7  1  0  0  0
  6 38  1  0  0  0
  6 39  1  0  0  0
  7  8  1  0  0  0
  7 40  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 41  1  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
 13 14  2  0  0  0
 13 43  1  0  0  0
 14 15  1  0  0  0
 14 17  1  0  0  0
 15 16  2  0  0  0
 15 44  1  0  0  0
 16 45  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 46  1  0  0  0
 21 22  2  0  0  0
 21 26  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 23 48  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  2  0  0  0
 25 50  1  0  0  0
 26 51  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1077716

>  <PubChem CID>
46882764

>  <Formula>
C19H25N3O3S

>  <Molecular Weight>
375.487000

>  <IUPAC Name>
1-hexyl-3-[4-(phenylsulfamoyl)phenyl]urea

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C19H25N3O3S/c1-2-3-4-8-15-20-19(23)21-16-11-13-18(14-12-16)26(24,25)22-17-9-6-5-7-10-17/h5-7,9-14,22H,2-4,8,15H2,1H3,(H2,20,21,23)

>  <InChI Key>
ADKICSRVDIFTQJ-UHFFFAOYSA-N

