
 CHEMBL3290733

 75 80  0  0  0  0  0  0  0  0999 V2000
   17.6618   -3.5158    0.4931 C   0  0  0  0  0
   18.9606   -3.2300   -0.2346 C   0  0  0  0  0
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   20.5681   -0.1504    1.0664 C   0  0  0  0  0
   21.3689    0.7500    0.2485 N   0  0  0  0  0
   20.9890    1.9387   -0.2949 C   0  0  0  0  0
   21.6543    2.4586   -1.1836 O   0  0  0  0  0
   19.7647    2.5732    0.2317 C   0  0  0  0  0
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   13.5550    6.0810    5.9723 O   0  0  0  0  0
   13.9267    3.8374    5.4340 N   0  0  0  0  0
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   13.2552    1.9058    4.0483 C   0  0  0  0  0
   12.9360    1.1176    5.2254 N   0  0  0  0  0
   12.7316    1.8777    6.4058 C   0  0  0  0  0
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   11.8460    1.9881    8.6800 C   0  0  0  0  0
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   14.4502   -0.8235    5.9772 C   0  0  0  0  0
   12.3933    6.8931    1.1014 Cl  0  0  0  0  0
   17.3990    3.5455    2.2044 C   0  0  0  0  0
   17.0554   -4.2363   -0.0629 H   0  0  0  0  0
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   18.7738   -2.8563   -1.2478 H   0  0  0  0  0
   19.5408   -4.1529   -0.3359 H   0  0  0  0  0
   21.2716   -0.7957    1.6018 H   0  0  0  0  0
   19.9713    0.4006    1.7977 H   0  0  0  0  0
   22.1700    0.3560   -0.2313 H   0  0  0  0  0
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   13.0292    6.5702   -1.6142 H   0  0  0  0  0
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   16.7187    7.0940    1.8934 H   0  0  0  0  0
   14.6069    3.4278    3.4818 H   0  0  0  0  0
   15.2608    2.3918    4.7531 H   0  0  0  0  0
   13.5625    1.2750    3.2079 H   0  0  0  0  0
   12.3553    2.4408    3.7162 H   0  0  0  0  0
   11.7103    0.2627    7.4286 H   0  0  0  0  0
   11.3274    1.5120    9.5074 H   0  0  0  0  0
   12.1199    3.8544    9.7113 H   0  0  0  0  0
   13.2880    4.9282    7.8778 H   0  0  0  0  0
   12.3054   -0.9040    5.3873 H   0  0  0  0  0
   14.9785   -0.3908    3.8723 H   0  0  0  0  0
   14.1340   -1.9801    4.1086 H   0  0  0  0  0
   14.3488   -1.7002    6.6042 H   0  0  0  0  0
   15.1573   -0.0906    6.3490 H   0  0  0  0  0
   17.6374    2.4770    2.2069 H   0  0  0  0  0
   16.6218    3.6723    2.9491 H   0  0  0  0  0
   18.2771    4.1085    2.5356 H   0  0  0  0  0
  1  2  1  0  0  0
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  3  4  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3290733

>  <PubChem CID>
90644455

>  <Formula>
C33H31ClN4O6

>  <Molecular Weight>
615.083000

>  <IUPAC Name>
ethyl 2-[[(E)-3-[5-chloro-4-[3-(4-cyclopropyl-2,3-dihydroquinoxaline-1-carbonyl)pyridin-4-yl]oxy-3-methyl-1-benzofuran-2-yl]prop-2-enoyl]amino]acetate

>  <XlogP>
5.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCOC(=O)CNC(=O)C=CC1=C(C2=C(O1)C=CC(=C2OC3=C(C=NC=C3)C(=O)N4CCN(C5=CC=CC=C54)C6CC6)Cl)C

>  <Isomeric SMILES>
CCOC(=O)CNC(=O)/C=C/C1=C(C2=C(O1)C=CC(=C2OC3=C(C=NC=C3)C(=O)N4CCN(C5=CC=CC=C54)C6CC6)Cl)C

>  <InChI Std. ID>
InChI=1S/C33H31ClN4O6/c1-3-42-30(40)19-36-29(39)13-12-26-20(2)31-28(43-26)11-10-23(34)32(31)44-27-14-15-35-18-22(27)33(41)38-17-16-37(21-8-9-21)24-6-4-5-7-25(24)38/h4-7,10-15,18,21H,3,8-9,16-17,19H2,1-2H3,(H,36,39)/b13-12+

>  <InChI Key>
DVOYPVCTWZIMAA-OUKQBFOZSA-N

