
 CHEMBL2402575

 42 43  0  0  0  0  0  0  0  0999 V2000
   13.4360    5.9593   -5.3001 C   0  0  0  0  0
   13.5634    4.9452   -4.1622 C   0  0  0  0  0
   14.5830    5.4591   -3.1430 C   0  0  0  0  0
   12.2453    4.7163   -3.5783 N   0  0  0  0  0
   12.0099    3.8588   -2.5445 C   0  0  0  0  0
   12.8722    3.2359   -1.9468 O   0  0  0  0  0
   10.6841    3.7011   -2.1638 N   0  0  0  0  0
    9.3696    4.6006   -2.6080 S   0  0  0  0  0
    9.4073    4.7114   -4.0527 O   0  0  0  0  0
    8.2075    4.0794   -1.9260 O   0  0  0  0  0
    9.7474    6.2044   -1.9441 C   0  0  0  0  0
    9.8211    6.4110   -0.5627 C   0  0  0  0  0
   10.3086    7.6388   -0.0946 C   0  0  0  0  0
   10.6100    8.6742   -0.9859 C   0  0  0  0  0
   10.4587    8.4848   -2.3612 C   0  0  0  0  0
   10.0351    7.2450   -2.8427 C   0  0  0  0  0
   10.7658    9.5440   -3.2770 C   0  0  0  0  0
   11.0167   10.3958   -4.0236 N   0  0  0  0  0
    9.5098    5.3726    0.2821 O   0  0  0  0  0
    8.8685    5.6094    1.4796 C   0  0  0  0  0
    8.0228    6.6914    1.7471 C   0  0  0  0  0
    7.4610    6.8457    3.0194 C   0  0  0  0  0
    7.7012    5.8909    4.0056 C   0  0  0  0  0
    8.4868    4.7755    3.7268 C   0  0  0  0  0
    9.0682    4.6361    2.4637 C   0  0  0  0  0
    7.0197    6.0886    5.5725 Cl  0  0  0  0  0
   12.7310    5.6070   -6.0606 H   0  0  0  0  0
   14.4013    6.1311   -5.7875 H   0  0  0  0  0
   13.0645    6.9221   -4.9294 H   0  0  0  0  0
   13.9115    3.9881   -4.5679 H   0  0  0  0  0
   14.8173    4.7021   -2.3888 H   0  0  0  0  0
   15.5261    5.7239   -3.6340 H   0  0  0  0  0
   14.2090    6.3453   -2.6190 H   0  0  0  0  0
   11.4504    4.8308   -4.2008 H   0  0  0  0  0
   10.5169    3.0609   -1.3931 H   0  0  0  0  0
   10.4623    7.8062    0.9698 H   0  0  0  0  0
   10.9678    9.6261   -0.5956 H   0  0  0  0  0
    9.9526    7.0869   -3.9177 H   0  0  0  0  0
    7.7906    7.4316    0.9869 H   0  0  0  0  0
    6.8356    7.7091    3.2327 H   0  0  0  0  0
    8.6538    4.0150    4.4850 H   0  0  0  0  0
    9.6813    3.7642    2.2493 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  4  1  0  0  0
  2  3  1  0  0  0
  2 30  1  0  0  0
  3 31  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
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 19  1  0  0  0
 13 14  2  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 38  1  0  0  0
 17 18  3  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 39  1  0  0  0
 22 23  2  0  0  0
 22 40  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 41  1  0  0  0
 25 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2402575

>  <PubChem CID>
71740310

>  <Formula>
C17H16ClN3O4S

>  <Molecular Weight>
393.842000

>  <IUPAC Name>
1-[2-(4-chlorophenoxy)-5-cyanophenyl]sulfonyl-3-propan-2-ylurea

>  <XlogP>
3.2

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C17H16ClN3O4S/c1-11(2)20-17(22)21-26(23,24)16-9-12(10-19)3-8-15(16)25-14-6-4-13(18)5-7-14/h3-9,11H,1-2H3,(H2,20,21,22)

>  <InChI Key>
ACKOXVMZLWNATE-UHFFFAOYSA-N

