
 CHEMBL98292

 79 82  0  0  0  0  0  0  0  0999 V2000
   12.6665    6.1642  -11.5134 C   0  0  0  0  0
   12.2981    6.5428  -10.0910 C   0  0  0  0  0
   12.9234    5.6265   -9.1799 O   0  0  0  0  0
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   11.0578    4.2855   -9.2113 O   0  0  0  0  0
   13.0097    3.6034   -7.9743 C   0  0  0  0  0
   12.8281    3.8699   -6.5673 N   0  0  0  0  0
   11.9238    3.2677   -5.7247 C   0  0  0  0  0
   12.2616    3.7520   -4.4596 C   0  0  0  0  0
   11.5544    3.2935   -3.3263 C   0  0  0  0  0
   10.4767    2.4168   -3.5332 C   0  0  0  0  0
   10.1533    1.9577   -4.8132 C   0  0  0  0  0
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   11.9346    3.7551   -2.0918 O   0  0  0  0  0
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   13.1212    3.8413    0.9090 C   0  0  0  0  0
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   14.1613    1.0505   -1.7974 Cl  0  0  0  0  0
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   19.1295   -5.6001    3.3135 C   0  0  0  0  0
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   23.6237   -6.2541    3.9424 O   0  0  0  0  0
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   11.8400    4.9400    1.2845 Cl  0  0  0  0  0
   13.3068    4.6489   -4.5455 N   0  0  0  0  0
   13.6037    4.7137   -5.8208 C   0  0  0  0  0
   14.5453    5.4780   -6.3664 O   0  0  0  0  0
   15.1910    6.3515   -5.4467 C   0  0  0  0  0
   12.2411    6.8725  -12.2296 H   0  0  0  0  0
   12.3066    5.1591  -11.7559 H   0  0  0  0  0
   13.7548    6.1493  -11.6360 H   0  0  0  0  0
   11.2114    6.5756   -9.9543 H   0  0  0  0  0
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   14.0735    3.6794   -8.2241 H   0  0  0  0  0
   12.7188    2.5684   -8.1829 H   0  0  0  0  0
    9.8627    2.0853   -2.7007 H   0  0  0  0  0
    9.3175    1.2717   -4.9394 H   0  0  0  0  0
   10.6159    2.0056   -6.9279 H   0  0  0  0  0
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   10.8921    3.0920   -0.4486 H   0  0  0  0  0
   14.3285    4.6466    2.5111 H   0  0  0  0  0
   16.2110    3.1238    2.1314 H   0  0  0  0  0
   18.2453    1.7938    1.0669 H   0  0  0  0  0
   17.6135    2.8908   -0.2026 H   0  0  0  0  0
   18.2771    1.3062   -0.6419 H   0  0  0  0  0
   14.2139   -0.1705    0.9553 H   0  0  0  0  0
   15.2933   -1.2428    1.8095 H   0  0  0  0  0
   13.9867   -1.6651   -0.8235 H   0  0  0  0  0
   16.1982   -3.1506    1.7227 H   0  0  0  0  0
   16.8348   -5.1006   -0.5787 H   0  0  0  0  0
   19.4673   -5.0481   -0.4275 H   0  0  0  0  0
   19.0593   -5.7580    4.3846 H   0  0  0  0  0
   17.0275   -5.1973    3.1111 H   0  0  0  0  0
   21.3449   -6.1074    4.4128 H   0  0  0  0  0
   22.8220   -4.8075    1.2719 H   0  0  0  0  0
   22.9275   -6.5893    1.0125 H   0  0  0  0  0
   24.3158   -5.6669    1.6191 H   0  0  0  0  0
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  1  2  1  0  0  0
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  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL98292

>  <PubChem CID>
11422541

>  <Formula>
C32H32Cl2N6O7

>  <Molecular Weight>
683.543000

>  <IUPAC Name>
ethyl 2-[4-[[3-[[2-[[(E)-3-(6-acetamidopyridin-3-yl)prop-2-enoyl]amino]acetyl]-methylamino]-2,6-dichlorophenyl]methoxy]-2-methoxybenzimidazol-1-yl]acetate

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCOC(=O)CN1C2=C(C(=CC=C2)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)C=CC4=CN=C(C=C4)NC(=O)C)Cl)N=C1OC

>  <Isomeric SMILES>
CCOC(=O)CN1C2=C(C(=CC=C2)OCC3=C(C=CC(=C3Cl)N(C)C(=O)CNC(=O)/C=C/C4=CN=C(C=C4)NC(=O)C)Cl)N=C1OC

>  <InChI Std. ID>
InChI=1S/C32H32Cl2N6O7/c1-5-46-29(44)17-40-24-7-6-8-25(31(24)38-32(40)45-4)47-18-21-22(33)11-12-23(30(21)34)39(3)28(43)16-36-27(42)14-10-20-9-13-26(35-15-20)37-19(2)41/h6-15H,5,16-18H2,1-4H3,(H,36,42)(H,35,37,41)/b14-10+

>  <InChI Key>
BWZHFTDQCVFPBD-GXDHUFHOSA-N

