
 CHEMBL379736

 59 60  0  0  0  0  0  0  0  0999 V2000
   10.6233    3.2993   -9.7760 C   0  0  0  0  0
   11.1050    3.1991   -8.3384 C   0  0  0  0  0
   12.1865    4.2353   -8.0311 C   0  0  0  0  0
   12.6351    4.1366   -6.5727 C   0  0  0  0  0
   13.6527    5.2259   -6.2185 C   0  0  0  0  0
   14.0295    5.2130   -4.7380 C   0  0  0  0  0
   12.8941    5.5134   -3.8898 N   0  0  0  0  0
   13.0200    5.6770   -2.5431 C   0  0  0  0  0
   14.0828    5.6462   -1.9516 O   0  0  0  0  0
   11.7948    5.9167   -1.9445 N   0  0  0  0  0
   11.5297    6.1715   -0.3241 S   0  0  0  0  0
   10.1114    5.9274   -0.1367 O   0  0  0  0  0
   12.5021    5.4746    0.4848 O   0  0  0  0  0
   11.8262    7.9244   -0.1485 C   0  0  0  0  0
   10.8054    8.8378    0.2114 C   0  0  0  0  0
   11.1971   10.1819    0.3794 C   0  0  0  0  0
   12.5124   10.6146    0.1745 C   0  0  0  0  0
   13.4795    9.6888   -0.2006 C   0  0  0  0  0
   13.1588    8.3415   -0.3331 C   0  0  0  0  0
   14.8331   10.1427   -0.4998 N   0  0  0  0  0
   15.4310    9.5767   -1.4236 O   0  0  0  0  0
   15.2769   11.0872    0.1685 O   0  0  0  0  0
    9.4526    8.4810    0.2490 N   0  0  0  0  0
    8.4537    9.2135    1.0454 C   0  0  0  0  0
    7.7902   10.3266    0.2174 C   0  0  0  0  0
    6.8856    9.7926   -0.8904 C   0  0  0  0  0
    5.8237    8.8528   -0.3360 C   0  0  0  0  0
    6.4494    7.7153    0.4629 C   0  0  0  0  0
    7.3814    8.2321    1.5614 C   0  0  0  0  0
    9.8647    2.5355   -9.9740 H   0  0  0  0  0
   11.4490    3.1499  -10.4785 H   0  0  0  0  0
   10.1766    4.2794   -9.9718 H   0  0  0  0  0
   11.4943    2.1908   -8.1563 H   0  0  0  0  0
   10.2508    3.3424   -7.6658 H   0  0  0  0  0
   11.7951    5.2408   -8.2289 H   0  0  0  0  0
   13.0469    4.0854   -8.6939 H   0  0  0  0  0
   13.0756    3.1498   -6.3857 H   0  0  0  0  0
   11.7524    4.2188   -5.9287 H   0  0  0  0  0
   13.2445    6.2103   -6.4788 H   0  0  0  0  0
   14.5594    5.0833   -6.8188 H   0  0  0  0  0
   14.8075    5.9600   -4.5427 H   0  0  0  0  0
   14.4279    4.2361   -4.4412 H   0  0  0  0  0
   11.9871    5.6343   -4.3083 H   0  0  0  0  0
   10.9344    5.7907   -2.4597 H   0  0  0  0  0
   10.4726   10.9432    0.6524 H   0  0  0  0  0
   12.7534   11.6697    0.2867 H   0  0  0  0  0
   13.9364    7.6210   -0.5790 H   0  0  0  0  0
    9.3148    7.4625    0.2963 H   0  0  0  0  0
    8.9393    9.6496    1.9277 H   0  0  0  0  0
    8.5310   10.9912   -0.2358 H   0  0  0  0  0
    7.1884   10.9498    0.8921 H   0  0  0  0  0
    6.4012   10.6326   -1.4014 H   0  0  0  0  0
    7.4884    9.2690   -1.6421 H   0  0  0  0  0
    5.1366    9.4172    0.3067 H   0  0  0  0  0
    5.2266    8.4444   -1.1590 H   0  0  0  0  0
    5.6555    7.1082    0.9132 H   0  0  0  0  0
    7.0040    7.0559   -0.2153 H   0  0  0  0  0
    6.7738    8.7439    2.3191 H   0  0  0  0  0
    7.8542    7.3792    2.0638 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  2  3  1  0  0  0
  2 33  1  0  0  0
  2 34  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 11 14  1  0  0  0
 11 13  2  0  0  0
 11 12  2  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 23  1  0  0  0
 16 17  2  0  0  0
 16 45  1  0  0  0
 17 18  1  0  0  0
 17 46  1  0  0  0
 18 19  2  0  0  0
 18 20  1  0  0  0
 19 47  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 23 24  1  0  0  0
 23 48  1  0  0  0
 24 29  1  0  0  0
 24 25  1  0  0  0
 24 49  1  0  0  0
 25 26  1  0  0  0
 25 50  1  0  0  0
 25 51  1  0  0  0
 26 27  1  0  0  0
 26 52  1  0  0  0
 26 53  1  0  0  0
 27 28  1  0  0  0
 27 54  1  0  0  0
 27 55  1  0  0  0
 28 29  1  0  0  0
 28 56  1  0  0  0
 28 57  1  0  0  0
 29 58  1  0  0  0
 29 59  1  0  0  0
M  CHG  2  20   1  22  -1
M  END

>  <Chemical Name>
CHEMBL379736

>  <PubChem CID>
11604299

>  <Formula>
C19H30N4O5S

>  <Molecular Weight>
426.532000

>  <IUPAC Name>
1-[2-(cyclohexylamino)-5-nitrophenyl]sulfonyl-3-hexylurea

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCCCCCNC(=O)NS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NC2CCCCC2

>  <Isomeric SMILES>
CCCCCCNC(=O)NS(=O)(=O)C1=C(C=CC(=C1)[N+](=O)[O-])NC2CCCCC2

>  <InChI Std. ID>
InChI=1S/C19H30N4O5S/c1-2-3-4-8-13-20-19(24)22-29(27,28)18-14-16(23(25)26)11-12-17(18)21-15-9-6-5-7-10-15/h11-12,14-15,21H,2-10,13H2,1H3,(H2,20,22,24)

>  <InChI Key>
ACMVNXRJVDQYIR-UHFFFAOYSA-N

