
 CHEMBL54089

 66 68  0  0  0  0  0  0  0  0999 V2000
    2.2497   -0.7143   -0.7166 C   0  0  0  0  0
    3.6978   -0.3027   -0.4901 C   0  0  0  0  0
    3.8948    1.1836   -0.8334 C   0  0  0  0  0
    5.2945    1.6425   -0.6739 N   0  0  0  0  0
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    9.6264   -0.3622   -1.9980 N   0  0  0  0  0
   10.5724    0.5325   -2.4229 C   0  0  0  0  0
   10.4325    1.5328   -3.1002 O   0  0  0  0  0
   11.8509    0.0679   -1.8925 C   0  0  0  0  0
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   13.9164   -1.2491   -0.6387 C   0  0  0  0  0
   12.6196   -1.7569   -0.5077 C   0  0  0  0  0
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    9.6191   -2.2726   -0.6541 O   0  0  0  0  0
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    2.9460    5.4168    2.0626 O   0  0  0  0  0
    1.8489    6.2373    2.4461 C   0  0  0  0  0
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    6.8076    3.7126   -0.5418 C   0  0  0  0  0
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   -1.8504    0.0132   -0.7554 O   0  0  0  0  0
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   -0.3517    0.1960    2.4604 O   0  0  0  0  0
    1.9760   -0.6152   -1.7722 H   0  0  0  0  0
    1.5730   -0.0877   -0.1295 H   0  0  0  0  0
    2.0963   -1.7567   -0.4217 H   0  0  0  0  0
    4.3366   -0.9550   -1.0927 H   0  0  0  0  0
    3.9619   -0.4755    0.5601 H   0  0  0  0  0
    3.2319    1.7213   -0.1507 H   0  0  0  0  0
    3.5372    1.3966   -1.8493 H   0  0  0  0  0
    6.3109    1.7816   -2.5524 H   0  0  0  0  0
    5.6232    0.2254   -2.2472 H   0  0  0  0  0
    7.2742   -0.1724   -0.3625 H   0  0  0  0  0
    8.0790    1.3209   -0.8054 H   0  0  0  0  0
    8.1216    0.2934   -3.2564 H   0  0  0  0  0
    7.7911   -1.2391   -2.4232 H   0  0  0  0  0
   13.2966    1.4853   -2.6248 H   0  0  0  0  0
   15.1836    0.2894   -1.4860 H   0  0  0  0  0
   14.7455   -1.7549   -0.1488 H   0  0  0  0  0
   12.4136   -2.6504    0.0735 H   0  0  0  0  0
    4.9403    3.5316   -1.5899 H   0  0  0  0  0
    4.8401    3.2626    1.4593 H   0  0  0  0  0
    3.5126    3.6556    0.3439 H   0  0  0  0  0
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    5.6001    9.0458    1.1010 H   0  0  0  0  0
    3.6613    8.0640    2.2286 H   0  0  0  0  0
    1.0338    5.5776    2.7592 H   0  0  0  0  0
    1.4880    6.8357    1.6025 H   0  0  0  0  0
    2.1061    6.8710    3.3005 H   0  0  0  0  0
    7.4435    3.3312   -1.3441 H   0  0  0  0  0
    7.2803    3.4368    0.4101 H   0  0  0  0  0
   -2.1595    2.0399    0.1032 H   0  0  0  0  0
   -0.6385    1.1286    2.3309 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  1  0  0  0
  3 42  1  0  0  0
  3 43  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 44  1  0  0  0
  5 45  1  0  0  0
  6  7  1  0  0  0
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  6 47  1  0  0  0
  7  8  1  0  0  0
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  8 17  1  0  0  0
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  9 10  2  0  0  0
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 29 30  1  0  0  0
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 31 36  1  0  0  0
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 36 66  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL54089

>  <PubChem CID>
44296023

>  <Formula>
C26H30N2O8

>  <Molecular Weight>
498.532000

>  <IUPAC Name>
2-[3-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-propylamino]propyl]isoindole-1,3-dione;oxalic acid

>  <XlogP>
-10000

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCCN(CCCN1C(=O)C2=CC=CC=C2C1=O)C3CC4=C(C=CC=C4OC)OC3.C(=O)(C(=O)O)O

>  <Isomeric SMILES>
CCCN(CCCN1C(=O)C2=CC=CC=C2C1=O)C3CC4=C(C=CC=C4OC)OC3.C(=O)(C(=O)O)O

>  <InChI Std. ID>
InChI=1S/C24H28N2O4.C2H2O4/c1-3-12-25(17-15-20-21(29-2)10-6-11-22(20)30-16-17)13-7-14-26-23(27)18-8-4-5-9-19(18)24(26)28;3-1(4)2(5)6/h4-6,8-11,17H,3,7,12-16H2,1-2H3;(H,3,4)(H,5,6)

>  <InChI Key>
HPGJAAUNPHKECF-UHFFFAOYSA-N

