
 CHEMBL220860

 45 46  0  0  0  0  0  0  0  0999 V2000
    1.5132   -3.1592    4.7748 C   0  0  0  0  0
    1.5023   -4.6618    4.7742 C   0  0  0  0  0
    2.0850   -5.3457    5.8562 C   0  0  0  0  0
    2.0535   -6.7394    5.9235 C   0  0  0  0  0
    1.4552   -7.4691    4.9029 C   0  0  0  0  0
    0.9037   -6.8017    3.8103 C   0  0  0  0  0
    0.9329   -5.4036    3.7229 C   0  0  0  0  0
    0.2691   -4.8248    2.6360 N   0  0  0  0  0
    0.8764   -4.2010    1.6635 C   0  0  0  0  0
    2.2360   -4.0220    1.5743 N   0  0  0  0  0
    2.7503   -2.8093    0.9929 C   0  0  0  0  0
    3.1466   -1.8226    0.5376 N   0  0  0  0  0
    0.1621   -3.7265    0.5818 N   0  0  0  0  0
   -1.1803   -4.0531    0.2697 C   0  0  0  0  0
   -2.0083   -3.0646   -0.2941 C   0  0  0  0  0
   -3.3623   -3.3236   -0.5932 C   0  0  0  0  0
   -3.8646   -4.6143   -0.3967 C   0  0  0  0  0
   -3.0304   -5.6077    0.1345 C   0  0  0  0  0
   -1.7069   -5.3278    0.4722 C   0  0  0  0  0
   -5.4747   -5.1298   -0.7457 Cl  0  0  0  0  0
   -4.3526   -1.9929   -1.2129 S   0  0  0  0  0
   -3.4124   -1.0641   -1.8194 O   0  0  0  0  0
   -5.4748   -2.4803   -1.9787 O   0  0  0  0  0
   -4.9219   -1.2776    0.2234 N   0  0  0  0  0
   -4.8049    0.1888    0.3019 C   0  0  0  0  0
   -6.1950   -1.7906    0.7607 C   0  0  0  0  0
   -1.3771   -1.8541   -0.5016 O   0  0  0  0  0
    1.6531   -2.7669    5.7879 H   0  0  0  0  0
    0.5651   -2.7573    4.4049 H   0  0  0  0  0
    2.3340   -2.7862    4.1555 H   0  0  0  0  0
    2.5411   -4.7916    6.6744 H   0  0  0  0  0
    2.4766   -7.2533    6.7831 H   0  0  0  0  0
    1.3998   -8.5527    4.9623 H   0  0  0  0  0
    0.4147   -7.3731    3.0248 H   0  0  0  0  0
    2.7485   -4.3553    2.3771 H   0  0  0  0  0
    0.3643   -2.7779    0.2692 H   0  0  0  0  0
   -3.4068   -6.6162    0.2980 H   0  0  0  0  0
   -1.0870   -6.1217    0.8812 H   0  0  0  0  0
   -3.7533    0.4858    0.2434 H   0  0  0  0  0
   -5.1817    0.5502    1.2642 H   0  0  0  0  0
   -5.3744    0.6702   -0.4975 H   0  0  0  0  0
   -6.2064   -2.8796    0.7960 H   0  0  0  0  0
   -7.0383   -1.4331    0.1619 H   0  0  0  0  0
   -6.3292   -1.4433    1.7904 H   0  0  0  0  0
   -1.9117   -1.2972   -1.1122 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4 32  1  0  0  0
  5  6  1  0  0  0
  5 33  1  0  0  0
  6  7  2  0  0  0
  6 34  1  0  0  0
  7  8  1  0  0  0
  8  9  2  0  0  0
  9 13  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 11 12  3  0  0  0
 13 14  1  0  0  0
 13 36  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 27  1  0  0  0
 16 17  2  0  0  0
 16 21  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
 21 24  1  0  0  0
 21 23  2  0  0  0
 21 22  2  0  0  0
 24 26  1  0  0  0
 24 25  1  0  0  0
 25 39  1  0  0  0
 25 40  1  0  0  0
 25 41  1  0  0  0
 26 42  1  0  0  0
 26 43  1  0  0  0
 26 44  1  0  0  0
 27 45  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL220860

>  <PubChem CID>
44419439

>  <Formula>
C17H18ClN5O3S

>  <Molecular Weight>
407.873000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1=CC=CC=C1N=C(NC#N)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)N(C)C)O

>  <Isomeric SMILES>
CC1=CC=CC=C1N=C(NC#N)NC2=C(C(=C(C=C2)Cl)S(=O)(=O)N(C)C)O

>  <InChI Std. ID>
InChI=1S/C17H18ClN5O3S/c1-11-6-4-5-7-13(11)21-17(20-10-19)22-14-9-8-12(18)16(15(14)24)27(25,26)23(2)3/h4-9,24H,1-3H3,(H2,20,21,22)

>  <InChI Key>
CBIODTKCFBGXHU-UHFFFAOYSA-N

