
 CHEMBL240866

 52 54  0  0  0  0  0  0  0  0999 V2000
    1.4862    2.4525    0.1600 C   0  0  0  0  0
    2.8343    1.8174    0.3382 C   0  0  0  0  0
    3.7825    1.8667   -0.6930 C   0  0  0  0  0
    5.0315    1.2639   -0.5342 C   0  0  0  0  0
    5.3232    0.5872    0.6537 C   0  0  0  0  0
    4.3842    0.5210    1.6853 C   0  0  0  0  0
    3.1388    1.1283    1.5201 C   0  0  0  0  0
    6.9544   -0.0687    0.8895 S   0  0  0  0  0
    7.8626    1.0111    0.5598 O   0  0  0  0  0
    6.9991   -0.7025    2.1926 O   0  0  0  0  0
    7.0958   -1.3049   -0.3095 N   0  0  0  0  0
    6.2542   -2.5121   -0.0937 C   0  0  0  0  0
    4.9084   -2.4217   -0.7897 C   0  0  0  0  0
    3.8679   -2.2120   -0.1733 O   0  0  0  0  0
    4.9508   -2.6355   -2.1509 N   0  0  0  0  0
    3.7488   -2.7247   -2.9509 C   0  0  0  0  0
    3.5039   -4.1428   -3.4081 C   0  0  0  0  0
    3.9949   -4.5940   -4.6419 C   0  0  0  0  0
    3.7637   -5.9051   -5.0626 C   0  0  0  0  0
    3.0444   -6.7790   -4.2477 C   0  0  0  0  0
    2.5613   -6.3514   -3.0148 C   0  0  0  0  0
    2.7938   -5.0390   -2.5927 C   0  0  0  0  0
    2.7549   -8.3923   -4.7713 Cl  0  0  0  0  0
    8.4770   -1.5395   -0.6925 C   0  0  0  0  0
    9.3982   -2.3587   -0.0184 C   0  0  0  0  0
   10.6927   -2.4827   -0.4271 N   0  0  0  0  0
   11.1069   -1.7339   -1.4696 C   0  0  0  0  0
   10.2844   -0.8674   -2.1600 C   0  0  0  0  0
    8.9545   -0.7731   -1.7632 C   0  0  0  0  0
    9.0526   -3.2169    1.1610 C   0  0  0  0  0
    1.5533    3.3357   -0.4838 H   0  0  0  0  0
    1.0801    2.7840    1.1221 H   0  0  0  0  0
    0.7918    1.7371   -0.2899 H   0  0  0  0  0
    3.5570    2.3909   -1.6192 H   0  0  0  0  0
    5.7736    1.3403   -1.3244 H   0  0  0  0  0
    4.6122    0.0122    2.6192 H   0  0  0  0  0
    2.4086    1.0689    2.3251 H   0  0  0  0  0
    6.0838   -2.7110    0.9692 H   0  0  0  0  0
    6.7492   -3.4055   -0.4932 H   0  0  0  0  0
    5.8344   -2.8520   -2.5935 H   0  0  0  0  0
    3.8851   -2.0679   -3.8170 H   0  0  0  0  0
    2.8780   -2.3514   -2.3997 H   0  0  0  0  0
    4.5531   -3.9235   -5.2913 H   0  0  0  0  0
    4.1414   -6.2404   -6.0259 H   0  0  0  0  0
    2.0012   -7.0316   -2.3764 H   0  0  0  0  0
    2.4112   -4.7140   -1.6262 H   0  0  0  0  0
   12.1541   -1.8483   -1.7350 H   0  0  0  0  0
   10.6707   -0.2678   -2.9762 H   0  0  0  0  0
    8.2952   -0.0766   -2.2748 H   0  0  0  0  0
    8.3988   -2.7070    1.8671 H   0  0  0  0  0
    9.9589   -3.4899    1.7125 H   0  0  0  0  0
    8.5758   -4.1422    0.8243 H   0  0  0  0  0
  1  2  1  0  0  0
  1 31  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  5  2  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7 37  1  0  0  0
  8 11  1  0  0  0
  8 10  2  0  0  0
  8  9  2  0  0  0
 11 24  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 38  1  0  0  0
 12 39  1  0  0  0
 13 15  1  0  0  0
 13 14  2  0  0  0
 15 16  1  0  0  0
 15 40  1  0  0  0
 16 17  1  0  0  0
 16 41  1  0  0  0
 16 42  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 23  1  0  0  0
 21 22  2  0  0  0
 21 45  1  0  0  0
 22 46  1  0  0  0
 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 30  1  0  0  0
 26 27  2  0  0  0
 27 28  1  0  0  0
 27 47  1  0  0  0
 28 29  2  0  0  0
 28 48  1  0  0  0
 29 49  1  0  0  0
 30 50  1  0  0  0
 30 51  1  0  0  0
 30 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL240866

>  <PubChem CID>
44439620

>  <Formula>
C22H22ClN3O3S

>  <Molecular Weight>
443.946000

>  <IUPAC Name>
N-[(4-chlorophenyl)methyl]-2-[(4-methylphenyl)sulfonyl-(2-methylpyridin-3-yl)amino]acetamide

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NCC2=CC=C(C=C2)Cl)C3=C(N=CC=C3)C

>  <Isomeric SMILES>
CC1=CC=C(C=C1)S(=O)(=O)N(CC(=O)NCC2=CC=C(C=C2)Cl)C3=C(N=CC=C3)C

>  <InChI Std. ID>
InChI=1S/C22H22ClN3O3S/c1-16-5-11-20(12-6-16)30(28,29)26(21-4-3-13-24-17(21)2)15-22(27)25-14-18-7-9-19(23)10-8-18/h3-13H,14-15H2,1-2H3,(H,25,27)

>  <InChI Key>
BEYXVJNYFYLBFA-UHFFFAOYSA-N

