
 CHEMBL3126694

 55 57  0  0  0  0  0  0  0  0999 V2000
    2.4678    5.8743    1.1460 C   0  0  0  0  0
    3.8280    5.7573    0.4806 C   0  0  0  0  0
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    9.4914    2.4009   -2.0293 O   0  0  0  0  0
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   11.1330   -0.1108   -0.0970 C   0  0  0  0  0
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   12.2396   -2.1474    1.4857 C   0  0  0  0  0
   13.0846   -1.3328    0.7304 C   0  0  0  0  0
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   15.3116   -0.0892   -0.7435 O   0  0  0  0  0
   16.8933   -1.4282    0.3390 C   0  0  0  0  0
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   21.3419   -2.4113    0.9213 S   0  0  0  0  0
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   21.4307   -3.0858    2.2021 O   0  0  0  0  0
   21.7193   -3.5853   -0.3541 C   0  0  0  0  0
   16.2039   -3.6878    1.8057 Cl  0  0  0  0  0
    8.5717   -0.9440    0.5287 Cl  0  0  0  0  0
    1.7203    6.2413    0.4367 H   0  0  0  0  0
    2.5064    6.5472    2.0080 H   0  0  0  0  0
    2.1463    4.8962    1.5153 H   0  0  0  0  0
    4.1311    6.7239    0.0639 H   0  0  0  0  0
    3.7321    5.0229   -0.3242 H   0  0  0  0  0
    6.3197    4.2195    3.1200 H   0  0  0  0  0
    8.2153    2.7387    2.6088 H   0  0  0  0  0
    7.5350    3.4086   -1.6033 H   0  0  0  0  0
    5.7202    4.8881   -1.0906 H   0  0  0  0  0
    9.4952    1.5939    1.0222 H   0  0  0  0  0
   11.3436    1.0965   -1.7615 H   0  0  0  0  0
   10.2114   -2.6485    1.9916 H   0  0  0  0  0
   12.6385   -2.9521    2.1002 H   0  0  0  0  0
   13.1532    0.3284   -0.6445 H   0  0  0  0  0
   14.7416   -2.3221    1.4460 H   0  0  0  0  0
   18.9534   -3.7218    1.8215 H   0  0  0  0  0
   20.0072   -0.2604   -0.5206 H   0  0  0  0  0
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   21.0599   -4.4484   -0.2505 H   0  0  0  0  0
   22.7586   -3.8964   -0.2293 H   0  0  0  0  0
   21.5870   -3.1090   -1.3268 H   0  0  0  0  0
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  2 39  1  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  6  7  2  0  0  0
  6 41  1  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
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  9 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3126694

>  <PubChem CID>
76329082

>  <Formula>
C23H21Cl2N3O5S

>  <Molecular Weight>
522.397000

>  <IUPAC Name>
2-chloro-N-[4-chloro-3-[(4-ethoxyphenyl)carbamoylamino]phenyl]-4-methylsulfonylbenzamide

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCOC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)NC(=O)C3=C(C=C(C=C3)S(=O)(=O)C)Cl)Cl

>  <Isomeric SMILES>
CCOC1=CC=C(C=C1)NC(=O)NC2=C(C=CC(=C2)NC(=O)C3=C(C=C(C=C3)S(=O)(=O)C)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C23H21Cl2N3O5S/c1-3-33-16-7-4-14(5-8-16)27-23(30)28-21-12-15(6-11-19(21)24)26-22(29)18-10-9-17(13-20(18)25)34(2,31)32/h4-13H,3H2,1-2H3,(H,26,29)(H2,27,28,30)

>  <InChI Key>
BMEGXELSMXJHNR-UHFFFAOYSA-N

