
 CHEMBL425985

 52 54  0  0  0  0  0  0  0  0999 V2000
    8.7561   -3.8406    1.1674 C   0  0  0  0  0
    9.0640   -2.9532    2.3048 N   0  0  0  0  0
    9.6727   -3.6496    3.4508 C   0  0  0  0  0
    7.8949   -1.7815    2.6850 S   0  0  0  0  0
    6.6126   -2.2738    2.2092 O   0  0  0  0  0
    8.0376   -1.3648    4.0602 O   0  0  0  0  0
    8.3467   -0.4386    1.6250 C   0  0  0  0  0
    9.3548    0.4549    1.9899 C   0  0  0  0  0
    9.6000    1.5762    1.1906 C   0  0  0  0  0
    8.8860    1.7942    0.0073 C   0  0  0  0  0
    7.9413    0.8748   -0.4310 C   0  0  0  0  0
    7.6532   -0.2248    0.4204 C   0  0  0  0  0
    6.6489   -1.0534   -0.0441 O   0  0  0  0  0
    7.2714    0.9077   -1.6733 N   0  0  0  0  0
    6.8453    1.8844   -2.5308 C   0  0  0  0  0
    5.8140    1.5042   -3.2421 N   0  0  0  0  0
    5.0664    2.3211   -4.1063 C   0  0  0  0  0
    3.7158    2.4679   -3.7360 C   0  0  0  0  0
    2.8005    3.1483   -4.5353 C   0  0  0  0  0
    3.2215    3.6912   -5.7376 C   0  0  0  0  0
    4.5542    3.5501   -6.1295 C   0  0  0  0  0
    5.5105    2.8689   -5.3357 C   0  0  0  0  0
    6.8991    2.7680   -5.8472 C   0  0  0  0  0
    7.6373    1.5758   -5.7803 C   0  0  0  0  0
    8.9557    1.5116   -6.2435 C   0  0  0  0  0
    9.5548    2.6317   -6.8136 C   0  0  0  0  0
    8.8382    3.8181   -6.9183 C   0  0  0  0  0
    7.5300    3.8858   -6.4330 C   0  0  0  0  0
    7.4266    3.1205   -2.5393 N   0  0  0  0  0
    8.8222    3.1309   -2.9563 C   0  0  0  0  0
    9.9460    3.1969   -3.2241 N   0  0  0  0  0
   10.4032    0.2630    3.3493 Cl  0  0  0  0  0
    8.3194   -3.2855    0.3333 H   0  0  0  0  0
    8.0630   -4.6305    1.4754 H   0  0  0  0  0
    9.6752   -4.3048    0.7979 H   0  0  0  0  0
    8.9094   -4.1298    4.0693 H   0  0  0  0  0
   10.2522   -2.9445    4.0536 H   0  0  0  0  0
   10.3676   -4.4210    3.1026 H   0  0  0  0  0
   10.3744    2.2896    1.4706 H   0  0  0  0  0
    9.1402    2.6798   -0.5562 H   0  0  0  0  0
    6.3031   -1.6128    0.6884 H   0  0  0  0  0
    6.6491    0.0986   -1.7341 H   0  0  0  0  0
    3.3706    2.0086   -2.8112 H   0  0  0  0  0
    1.7612    3.2275   -4.2286 H   0  0  0  0  0
    2.5149    4.2061   -6.3835 H   0  0  0  0  0
    4.8406    3.9581   -7.0983 H   0  0  0  0  0
    7.1947    0.6793   -5.3495 H   0  0  0  0  0
    9.5191    0.5871   -6.1467 H   0  0  0  0  0
   10.5814    2.5818   -7.1661 H   0  0  0  0  0
    9.2988    4.6942   -7.3678 H   0  0  0  0  0
    7.0056    4.8363   -6.5156 H   0  0  0  0  0
    6.9069    3.7518   -3.1358 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4  7  1  0  0  0
  4  6  2  0  0  0
  4  5  2  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 39  1  0  0  0
 10 11  1  0  0  0
 10 40  1  0  0  0
 11 12  2  0  0  0
 11 14  1  0  0  0
 12 13  1  0  0  0
 13 41  1  0  0  0
 14 15  1  0  0  0
 14 42  1  0  0  0
 15 29  1  0  0  0
 15 16  2  0  0  0
 16 17  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 43  1  0  0  0
 19 20  2  0  0  0
 19 44  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 21 22  2  0  0  0
 21 46  1  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
 24 47  1  0  0  0
 25 26  2  0  0  0
 25 48  1  0  0  0
 26 27  1  0  0  0
 26 49  1  0  0  0
 27 28  2  0  0  0
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 29 30  1  0  0  0
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 30 31  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL425985

>  <PubChem CID>
44419449

>  <Formula>
C22H20ClN5O3S

>  <Molecular Weight>
469.944000

>  <IUPAC Name>
1-[4-chloro-3-(dimethylsulfamoyl)-2-hydroxyphenyl]-3-cyano-2-(2-phenylphenyl)guanidine

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CN(C)S(=O)(=O)C1=C(C=CC(=C1O)NC(=NC2=CC=CC=C2C3=CC=CC=C3)NC#N)Cl

>  <Isomeric SMILES>
CN(C)S(=O)(=O)C1=C(C=CC(=C1O)NC(=NC2=CC=CC=C2C3=CC=CC=C3)NC#N)Cl

>  <InChI Std. ID>
InChI=1S/C22H20ClN5O3S/c1-28(2)32(30,31)21-17(23)12-13-19(20(21)29)27-22(25-14-24)26-18-11-7-6-10-16(18)15-8-4-3-5-9-15/h3-13,29H,1-2H3,(H2,25,26,27)

>  <InChI Key>
IYZWLQHDOCJREA-UHFFFAOYSA-N

