
 CHEMBL3403189

 70 73  0  0  0  0  0  0  0  0999 V2000
    0.2624   -2.7443   -4.8209 C   0  0  0  0  0
    0.4457   -1.4179   -4.4383 C   0  0  0  0  0
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   21.8816   -4.0191   -6.1413 O   0  0  0  0  0
   22.0851   -2.5308   -4.4932 O   0  0  0  0  0
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    4.6311   -1.1219   -1.0694 H   0  0  0  0  0
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    5.5896   -2.9369    0.4435 H   0  0  0  0  0
    7.1078   -1.5635   -0.9312 H   0  0  0  0  0
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    9.9110   -4.8189    0.1154 H   0  0  0  0  0
   12.2884   -4.4704   -0.4170 H   0  0  0  0  0
   11.1978   -1.1495   -2.9472 H   0  0  0  0  0
    8.8634   -1.4874   -2.4138 H   0  0  0  0  0
   13.4705   -1.3935   -2.2139 H   0  0  0  0  0
   14.1815   -4.3756   -1.9301 H   0  0  0  0  0
   19.4380   -1.9567   -3.1859 H   0  0  0  0  0
   17.7210   -0.1901   -2.9687 H   0  0  0  0  0
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   23.6958   -4.1820   -3.5092 H   0  0  0  0  0
   21.6481   -2.0362   -5.2180 H   0  0  0  0  0
  1  2  2  0  0  0
  1  6  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
  2 42  1  0  0  0
  3  4  2  0  0  0
  3 43  1  0  0  0
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  4  7  1  0  0  0
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  7  8  1  0  0  0
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  9 10  1  0  0  0
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 10 11  1  0  0  0
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 28 34  1  0  0  0
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 31 33  1  0  0  0
 31 32  2  0  0  0
 33 63  1  0  0  0
 34 35  1  0  0  0
 35 36  1  0  0  0
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 35 65  1  0  0  0
 36 37  1  0  0  0
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 37 38  1  0  0  0
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 38 40  1  0  0  0
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 40 70  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3403189

>  <PubChem CID>
118729615

>  <Formula>
C31H30N2O7

>  <Molecular Weight>
542.588000

>  <IUPAC Name>
3-(3-carboxypropoxy)-8-[(E)-2-[4-(4-phenoxybutoxy)phenyl]ethenyl]quinoxaline-2-carboxylic acid

>  <XlogP>
5.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
C1=CC=C(C=C1)OCCCCOC2=CC=C(C=C2)C=CC3=C4C(=CC=C3)N=C(C(=N4)C(=O)O)OCCCC(=O)O

>  <Isomeric SMILES>
C1=CC=C(C=C1)OCCCCOC2=CC=C(C=C2)/C=C/C3=C4C(=CC=C3)N=C(C(=N4)C(=O)O)OCCCC(=O)O

>  <InChI Std. ID>
InChI=1S/C31H30N2O7/c34-27(35)12-7-21-40-30-29(31(36)37)33-28-23(8-6-11-26(28)32-30)16-13-22-14-17-25(18-15-22)39-20-5-4-19-38-24-9-2-1-3-10-24/h1-3,6,8-11,13-18H,4-5,7,12,19-21H2,(H,34,35)(H,36,37)/b16-13+

>  <InChI Key>
WNCBAUIHJHOYFZ-DTQAZKPQSA-N

