
 CHEMBL3126705

 52 54  0  0  0  0  0  0  0  0999 V2000
    5.6149    1.1846    1.8775 C   0  0  0  0  0
    6.6873    0.2783    1.3282 C   0  0  0  0  0
    6.4695   -1.1145    1.1384 C   0  0  0  0  0
    7.5021   -1.8960    0.5738 C   0  0  0  0  0
    8.7576   -1.3100    0.3383 C   0  0  0  0  0
    8.9766    0.0455    0.5660 C   0  0  0  0  0
    7.9423    0.8379    1.0444 C   0  0  0  0  0
    7.4188   -3.2700    0.2375 N   0  0  0  0  0
    6.3316   -3.9204   -0.3148 C   0  0  0  0  0
    5.2491   -3.4216   -0.6005 O   0  0  0  0  0
    6.5152   -5.3689   -0.6164 C   0  0  0  0  0
    7.6494   -5.9149   -1.2268 C   0  0  0  0  0
    7.6779   -7.2779   -1.5421 C   0  0  0  0  0
    6.5829   -8.0981   -1.2515 C   0  0  0  0  0
    5.4535   -7.5734   -0.6184 C   0  0  0  0  0
    5.4246   -6.2087   -0.3160 C   0  0  0  0  0
    4.3888   -8.4596   -0.3451 N   0  0  0  0  0
    3.2886   -8.1983    0.4482 C   0  0  0  0  0
    3.1273   -7.1989    1.1415 O   0  0  0  0  0
    2.2494   -9.2594    0.5431 C   0  0  0  0  0
    1.7877  -10.0311   -0.5328 C   0  0  0  0  0
    0.7438  -10.9461   -0.3409 C   0  0  0  0  0
    0.1624  -11.0855    0.9231 C   0  0  0  0  0
    0.6274  -10.3444    2.0082 C   0  0  0  0  0
    1.6588   -9.4271    1.8119 C   0  0  0  0  0
   -1.1782  -12.2266    1.1699 S   0  0  0  0  0
   -1.4858  -12.8186   -0.1176 O   0  0  0  0  0
   -0.8150  -13.0495    2.3061 O   0  0  0  0  0
   -2.5457  -11.1928    1.6307 C   0  0  0  0  0
    2.4139   -9.8909   -2.1363 Cl  0  0  0  0  0
    9.0362   -4.9835   -1.6681 Cl  0  0  0  0  0
    5.1611   -1.7081    1.5980 C   0  0  0  0  0
    4.6699    1.0315    1.3466 H   0  0  0  0  0
    5.8812    2.2402    1.7541 H   0  0  0  0  0
    5.4726    0.9981    2.9465 H   0  0  0  0  0
    9.5756   -1.8979   -0.0709 H   0  0  0  0  0
    9.9468    0.4855    0.3527 H   0  0  0  0  0
    8.1210    1.8991    1.2045 H   0  0  0  0  0
    8.3095   -3.7351    0.1086 H   0  0  0  0  0
    8.5492   -7.7109   -2.0295 H   0  0  0  0  0
    6.6351   -9.1512   -1.5178 H   0  0  0  0  0
    4.5435   -5.7537    0.1321 H   0  0  0  0  0
    4.4545   -9.3858   -0.7549 H   0  0  0  0  0
    0.3806  -11.5394   -1.1789 H   0  0  0  0  0
    0.2000  -10.4677    3.0015 H   0  0  0  0  0
    2.0051   -8.8292    2.6558 H   0  0  0  0  0
   -2.3141  -10.6814    2.5667 H   0  0  0  0  0
   -3.4205  -11.8318    1.7700 H   0  0  0  0  0
   -2.7350  -10.4736    0.8316 H   0  0  0  0  0
    4.8118   -1.2278    2.5183 H   0  0  0  0  0
    5.2624   -2.7652    1.8595 H   0  0  0  0  0
    4.3913   -1.5792    0.8319 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  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  5 36  1  0  0  0
  6  7  2  0  0  0
  6 37  1  0  0  0
  7 38  1  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 12  2  0  0  0
 11 16  1  0  0  0
 12 13  1  0  0  0
 12 31  1  0  0  0
 13 14  2  0  0  0
 13 40  1  0  0  0
 14 15  1  0  0  0
 14 41  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 42  1  0  0  0
 17 18  1  0  0  0
 17 43  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 25  1  0  0  0
 21 22  1  0  0  0
 21 30  1  0  0  0
 22 23  2  0  0  0
 22 44  1  0  0  0
 23 24  1  0  0  0
 23 26  1  0  0  0
 24 25  2  0  0  0
 24 45  1  0  0  0
 25 46  1  0  0  0
 26 29  1  0  0  0
 26 28  2  0  0  0
 26 27  2  0  0  0
 29 47  1  0  0  0
 29 48  1  0  0  0
 29 49  1  0  0  0
 32 50  1  0  0  0
 32 51  1  0  0  0
 32 52  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3126705

>  <PubChem CID>
76318208

>  <Formula>
C23H20Cl2N2O4S

>  <Molecular Weight>
491.383000

>  <IUPAC Name>
2-chloro-5-[(2-chloro-4-methylsulfonylbenzoyl)amino]-N-(2,3-dimethylphenyl)benzamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C23H20Cl2N2O4S/c1-13-5-4-6-21(14(13)2)27-23(29)18-11-15(7-10-19(18)24)26-22(28)17-9-8-16(12-20(17)25)32(3,30)31/h4-12H,1-3H3,(H,26,28)(H,27,29)

>  <InChI Key>
AEBVEQJVBUJBDW-UHFFFAOYSA-N

