
 CHEMBL43746

 73 76  0  0  0  0  0  0  0  0999 V2000
   -1.4985    6.0078   -6.3443 C   0  0  0  0  0
   -1.8023    6.8720   -5.1330 C   0  0  0  0  0
   -0.6741    6.9806   -4.2274 N   0  0  0  0  0
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    0.7387    6.6625   -2.5829 C   0  0  0  0  0
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    3.8292    8.1574    0.1031 C   0  0  0  0  0
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    4.6843    8.6962    2.3239 C   0  0  0  0  0
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   11.9411    2.1865   -3.9482 C   0  0  0  0  0
   10.5178   -0.4418   -6.2601 C   0  0  0  0  0
   11.4736   -1.1869   -6.4495 O   0  0  0  0  0
    9.2277   -0.7445   -6.6384 N   0  0  0  0  0
    8.9253   -1.9961   -7.2855 C   0  0  0  0  0
    2.0392    8.3719    2.1815 Cl  0  0  0  0  0
    0.3118    9.0998   -5.2000 C   0  0  0  0  0
   -2.3603    5.9872   -7.0184 H   0  0  0  0  0
   -1.2732    4.9783   -6.0486 H   0  0  0  0  0
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   -2.0868    7.8822   -5.4469 H   0  0  0  0  0
   -1.8658    4.5125   -3.2315 H   0  0  0  0  0
   -0.8466    3.3673   -1.2717 H   0  0  0  0  0
    1.1487    4.3021   -0.1603 H   0  0  0  0  0
    1.7811    8.4023   -0.5286 H   0  0  0  0  0
    2.9306    8.1387   -1.8306 H   0  0  0  0  0
    4.5094    8.8847    3.3815 H   0  0  0  0  0
    6.8019    8.9674    2.5139 H   0  0  0  0  0
    6.9929   10.1148   -1.3411 H   0  0  0  0  0
    8.2321    8.9706   -1.9496 H   0  0  0  0  0
    8.6529   10.2101   -0.7443 H   0  0  0  0  0
   10.6848    7.4190    0.5901 H   0  0  0  0  0
   10.2084    8.6089   -0.6209 H   0  0  0  0  0
    9.2159    5.8075   -0.8303 H   0  0  0  0  0
    9.2859    4.9995   -3.0750 H   0  0  0  0  0
   12.3661    4.8221   -3.2810 H   0  0  0  0  0
    9.4514    4.0124   -5.3867 H   0  0  0  0  0
    9.1111    1.9087   -6.5848 H   0  0  0  0  0
   12.4026    0.1351   -4.4312 H   0  0  0  0  0
   12.7502    2.2568   -3.2232 H   0  0  0  0  0
    8.4604   -0.2058   -6.2583 H   0  0  0  0  0
    9.5081   -2.0750   -8.2072 H   0  0  0  0  0
    7.8578   -2.0222   -7.5161 H   0  0  0  0  0
    9.1852   -2.8218   -6.6182 H   0  0  0  0  0
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   -0.5456    9.7634   -5.0618 H   0  0  0  0  0
    0.3135    8.7271   -6.2278 H   0  0  0  0  0
  1  2  1  0  0  0
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  6 11  1  0  0  0
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 31 32  2  0  0  0
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 42 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL43746

>  <PubChem CID>
10675204

>  <Formula>
C31H31Cl2N5O4

>  <Molecular Weight>
608.520000

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

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCN1C(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CC=C(C=C4)C(=O)NC)Cl)C

>  <Isomeric SMILES>
CCN1C(=NC2=C1C=CC=C2OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CC=C(C=C4)C(=O)NC)Cl)C

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

>  <InChI Key>
BYKZZMXPZYHALP-LFIBNONCSA-N

