
 CHEMBL296395

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.1803   -1.1351    3.0267 C   0  0  0  0  0
    2.4481   -0.8810    2.4343 O   0  0  0  0  0
    2.8894    0.4181    2.4301 C   0  0  0  0  0
    2.1257    1.5155    2.8466 C   0  0  0  0  0
    2.6586    2.8048    2.8076 C   0  0  0  0  0
    3.9611    3.0035    2.3633 C   0  0  0  0  0
    4.7349    1.9142    1.9680 C   0  0  0  0  0
    4.2049    0.6179    1.9671 C   0  0  0  0  0
    5.0532   -0.5494    1.5222 C   0  0  0  0  0
    6.3805   -0.1133    0.8699 C   0  0  0  0  0
    6.9066    1.0938    1.6607 C   0  0  0  0  0
    6.0117    2.2086    1.5749 O   0  0  0  0  0
    7.3016   -1.2703    0.8185 N   0  0  0  0  0
    8.5779   -0.9708    0.1691 C   0  0  0  0  0
    9.4596   -2.2236    0.1420 C   0  0  0  0  0
   10.8424   -1.9098   -0.4376 C   0  0  0  0  0
   11.7770   -3.1176   -0.3413 C   0  0  0  0  0
   13.1018   -2.8272   -0.8584 N   0  0  0  0  0
   14.0095   -2.0179   -0.2278 C   0  0  0  0  0
   13.8922   -1.3927    0.8086 O   0  0  0  0  0
   15.2236   -2.0397   -1.0386 C   0  0  0  0  0
   16.4330   -1.3978   -0.8560 C   0  0  0  0  0
   17.4333   -1.6387   -1.8034 C   0  0  0  0  0
   17.2038   -2.5053   -2.8926 C   0  0  0  0  0
   15.9687   -3.1410   -3.0564 C   0  0  0  0  0
   14.9948   -2.8836   -2.1104 C   0  0  0  0  0
   13.6262   -3.3906   -1.9913 C   0  0  0  0  0
   13.1181   -4.1701   -2.7750 O   0  0  0  0  0
    1.0094   -2.2156    3.0011 H   0  0  0  0  0
    0.3763   -0.6587    2.4557 H   0  0  0  0  0
    1.1618   -0.8207    4.0756 H   0  0  0  0  0
    1.1081    1.4026    3.2060 H   0  0  0  0  0
    2.0605    3.6528    3.1305 H   0  0  0  0  0
    4.3836    4.0044    2.3407 H   0  0  0  0  0
    5.2573   -1.1661    2.4081 H   0  0  0  0  0
    4.4934   -1.1664    0.8073 H   0  0  0  0  0
    6.1552    0.2136   -0.1552 H   0  0  0  0  0
    7.8542    1.4500    1.2472 H   0  0  0  0  0
    7.0863    0.8477    2.7158 H   0  0  0  0  0
    6.8418   -2.0376    0.3265 H   0  0  0  0  0
    9.1144   -0.1948    0.7242 H   0  0  0  0  0
    8.4131   -0.6117   -0.8532 H   0  0  0  0  0
    8.9801   -3.0102   -0.4537 H   0  0  0  0  0
    9.5741   -2.6134    1.1617 H   0  0  0  0  0
   11.2796   -1.0618    0.1037 H   0  0  0  0  0
   10.7463   -1.5963   -1.4844 H   0  0  0  0  0
   11.3530   -3.9663   -0.8874 H   0  0  0  0  0
   11.8919   -3.4102    0.7096 H   0  0  0  0  0
   16.5970   -0.7385   -0.0101 H   0  0  0  0  0
   18.4036   -1.1561   -1.6979 H   0  0  0  0  0
   18.0013   -2.6825   -3.6126 H   0  0  0  0  0
   15.7808   -3.8135   -3.8870 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 10 37  1  0  0  0
 11 12  1  0  0  0
 11 38  1  0  0  0
 11 39  1  0  0  0
 13 14  1  0  0  0
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 14 15  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 27  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 26  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
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 23 24  2  0  0  0
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 27 28  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL296395

>  <PubChem CID>
10429859

>  <Formula>
C22H24N2O4

>  <Molecular Weight>
380.444000

>  <IUPAC Name>
2-[4-[(5-methoxy-3,4-dihydro-2H-chromen-3-yl)amino]butyl]isoindole-1,3-dione

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC2=C1CC(CO2)NCCCCN3C(=O)C4=CC=CC=C4C3=O

>  <Isomeric SMILES>
COC1=CC=CC2=C1CC(CO2)NCCCCN3C(=O)C4=CC=CC=C4C3=O

>  <InChI Std. ID>
InChI=1S/C22H24N2O4/c1-27-19-9-6-10-20-18(19)13-15(14-28-20)23-11-4-5-12-24-21(25)16-7-2-3-8-17(16)22(24)26/h2-3,6-10,15,23H,4-5,11-14H2,1H3

>  <InChI Key>
FVFQQWRAUZNCPU-UHFFFAOYSA-N

