
 CHEMBL542836

 73 76  0  0  0  0  0  0  0  0999 V2000
    8.0869    6.1625    6.4901 C   0  0  0  0  0
    6.7204    6.7237    6.1241 C   0  0  0  0  0
    5.9725    5.7809    5.2380 C   0  0  0  0  0
    6.3844    5.3850    4.0508 N   0  0  0  0  0
    5.4546    4.4747    3.5999 C   0  0  0  0  0
    4.4227    4.3380    4.5280 C   0  0  0  0  0
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    6.3627    3.7049    1.3992 O   0  0  0  0  0
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   19.2165   -1.5778   -4.4459 C   0  0  0  0  0
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   21.5868   -2.0130   -3.8214 C   0  0  0  0  0
   21.9880   -1.9373   -4.9765 O   0  0  0  0  0
   22.3316   -2.5451   -2.7881 N   0  0  0  0  0
   23.6540   -3.0635   -3.0247 C   0  0  0  0  0
    8.5216    5.8937   -0.7124 Cl  0  0  0  0  0
    8.6188    6.8556    7.1492 H   0  0  0  0  0
    8.7031    6.0041    5.5981 H   0  0  0  0  0
    7.9933    5.2017    7.0078 H   0  0  0  0  0
    6.8475    7.6769    5.5981 H   0  0  0  0  0
    6.1711    6.9402    7.0450 H   0  0  0  0  0
    3.9416    6.4838    6.9492 H   0  0  0  0  0
    4.5137    4.8987    7.5802 H   0  0  0  0  0
    2.9942    5.0161    6.6424 H   0  0  0  0  0
    2.5438    3.3656    5.0601 H   0  0  0  0  0
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    4.2829    2.2726    1.2789 H   0  0  0  0  0
    7.9424    3.9186    2.7853 H   0  0  0  0  0
    7.6540    5.2919    1.7252 H   0  0  0  0  0
   10.2314    4.2409   -2.1696 H   0  0  0  0  0
   11.0391    1.9551   -1.8310 H   0  0  0  0  0
    8.5516   -0.3978   -0.1117 H   0  0  0  0  0
    9.5080   -1.2022    1.1759 H   0  0  0  0  0
    9.8789   -1.4993   -0.5322 H   0  0  0  0  0
   12.9329    1.3460    1.5766 H   0  0  0  0  0
   12.5728    2.1244    0.0278 H   0  0  0  0  0
   14.7686    0.2726    0.6068 H   0  0  0  0  0
   16.6251    1.0281   -0.8999 H   0  0  0  0  0
   15.4445   -0.6314   -3.2236 H   0  0  0  0  0
   18.4212   -0.2941   -0.8819 H   0  0  0  0  0
   20.6807   -0.9901   -1.4251 H   0  0  0  0  0
   19.4436   -1.9379   -5.4478 H   0  0  0  0  0
   17.1591   -1.1846   -4.9199 H   0  0  0  0  0
   21.8808   -2.7675   -1.9116 H   0  0  0  0  0
   23.6112   -3.8364   -3.7965 H   0  0  0  0  0
   24.0361   -3.4856   -2.0922 H   0  0  0  0  0
   24.3029   -2.2494   -3.3587 H   0  0  0  0  0
  1  2  1  0  0  0
  1 43  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL542836

>  <PubChem CID>
10841393

>  <Formula>
C31H31Cl2N5O4

>  <Molecular Weight>
608.520000

>  <IUPAC Name>
4-[(E)-3-[[2-[2,4-dichloro-3-[(2-ethyl-1-methylbenzimidazol-4-yl)oxymethyl]-N-methylanilino]-2-oxoethyl]amino]-3-oxoprop-1-enyl]-N-methylbenzamide

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCC1=NC2=C(N1C)C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CC=C(C=C4)C(=O)NC)Cl

>  <Isomeric SMILES>
CCC1=NC2=C(N1C)C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CC=C(C=C4)C(=O)NC)Cl

>  <InChI Std. ID>
InChI=1S/C31H31Cl2N5O4/c1-5-26-36-30-24(37(26)3)7-6-8-25(30)42-18-21-22(32)14-15-23(29(21)33)38(4)28(40)17-35-27(39)16-11-19-9-12-20(13-10-19)31(41)34-2/h6-16H,5,17-18H2,1-4H3,(H,34,41)(H,35,39)/b16-11+

>  <InChI Key>
BYDUPTWIWRIDTN-LFIBNONCSA-N

