
 CHEMBL52396

 61 64  0  0  0  0  0  0  0  0999 V2000
    3.2462   -0.8576    1.0574 C   0  0  0  0  0
    2.5347   -0.0990   -0.0505 C   0  0  0  0  0
    2.9344    1.3828   -0.1375 C   0  0  0  0  0
    4.3694    1.6781   -0.3510 N   0  0  0  0  0
    4.8786    1.0325   -1.5819 C   0  0  0  0  0
    6.3836    1.2265   -1.8307 C   0  0  0  0  0
    6.8558    0.4449   -3.0599 C   0  0  0  0  0
    8.3445    0.6844   -3.3163 C   0  0  0  0  0
    8.8041   -0.0102   -4.5022 N   0  0  0  0  0
    8.7470    0.5118   -5.7663 C   0  0  0  0  0
    8.3305    1.5931   -6.1348 O   0  0  0  0  0
    9.2925   -0.5080   -6.6602 C   0  0  0  0  0
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   10.0415   -1.6344   -8.6090 C   0  0  0  0  0
   10.3834   -2.7535   -7.8208 C   0  0  0  0  0
   10.1754   -2.7471   -6.4375 C   0  0  0  0  0
    9.6281   -1.6048   -5.8870 C   0  0  0  0  0
    9.2963   -1.2859   -4.5004 C   0  0  0  0  0
    9.4460   -2.0538   -3.5677 O   0  0  0  0  0
    4.6582    3.1460   -0.3044 C   0  0  0  0  0
    4.0519    3.9651   -1.4602 C   0  0  0  0  0
    4.1266    5.4503   -1.2223 C   0  0  0  0  0
    4.5090    5.9558    0.0249 C   0  0  0  0  0
    4.6049    7.3311    0.2290 C   0  0  0  0  0
    4.2696    8.2136   -0.7960 C   0  0  0  0  0
    3.8522    7.7218   -2.0341 C   0  0  0  0  0
    3.7903    6.3439   -2.2561 C   0  0  0  0  0
    3.3636    5.7723   -3.4276 O   0  0  0  0  0
    3.5646    6.5382   -4.6089 C   0  0  0  0  0
    4.8289    5.1637    1.0958 O   0  0  0  0  0
    4.2778    3.8394    1.0180 C   0  0  0  0  0
    2.8775   -1.8878    1.0992 H   0  0  0  0  0
    3.0605   -0.3933    2.0309 H   0  0  0  0  0
    4.3264   -0.8945    0.8907 H   0  0  0  0  0
    1.4543   -0.1468    0.1372 H   0  0  0  0  0
    2.6918   -0.6032   -1.0100 H   0  0  0  0  0
    2.6101    1.8368    0.8054 H   0  0  0  0  0
    2.3267    1.8322   -0.9306 H   0  0  0  0  0
    4.3128    1.3718   -2.4584 H   0  0  0  0  0
    4.7236   -0.0492   -1.5072 H   0  0  0  0  0
    6.9480    0.8987   -0.9488 H   0  0  0  0  0
    6.6157    2.2835   -1.9969 H   0  0  0  0  0
    6.2752    0.7528   -3.9383 H   0  0  0  0  0
    6.6705   -0.6268   -2.9182 H   0  0  0  0  0
    8.9316    0.3371   -2.4586 H   0  0  0  0  0
    8.5327    1.7559   -3.4515 H   0  0  0  0  0
    9.2201    0.3783   -8.6215 H   0  0  0  0  0
   10.2143   -1.6640   -9.6835 H   0  0  0  0  0
   10.8150   -3.6326   -8.2970 H   0  0  0  0  0
   10.4345   -3.6001   -5.8187 H   0  0  0  0  0
    5.7481    3.2691   -0.3555 H   0  0  0  0  0
    2.9945    3.7197   -1.6027 H   0  0  0  0  0
    4.5827    3.7232   -2.3887 H   0  0  0  0  0
    4.9211    7.7142    1.1957 H   0  0  0  0  0
    4.3197    9.2857   -0.6256 H   0  0  0  0  0
    3.5643    8.4341   -2.8000 H   0  0  0  0  0
    3.3732    5.8827   -5.4644 H   0  0  0  0  0
    4.5981    6.8926   -4.6837 H   0  0  0  0  0
    2.8554    7.3694   -4.6641 H   0  0  0  0  0
    4.6910    3.2790    1.8644 H   0  0  0  0  0
    3.1934    3.9080    1.1661 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 20  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7  8  1  0  0  0
  7 43  1  0  0  0
  7 44  1  0  0  0
  8  9  1  0  0  0
  8 45  1  0  0  0
  8 46  1  0  0  0
  9 18  1  0  0  0
  9 10  1  0  0  0
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 31 60  1  0  0  0
 31 61  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL52396

>  <PubChem CID>
10251673

>  <Formula>
C25H30N2O4

>  <Molecular Weight>
422.525000

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

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CCCN(CCCCN1C(=O)C2=CC=CC=C2C1=O)C3CC4=C(C=CC=C4OC)OC3

>  <Isomeric SMILES>
CCCN(CCCCN1C(=O)C2=CC=CC=C2C1=O)C3CC4=C(C=CC=C4OC)OC3

>  <InChI Std. ID>
InChI=1S/C25H30N2O4/c1-3-13-26(18-16-21-22(30-2)11-8-12-23(21)31-17-18)14-6-7-15-27-24(28)19-9-4-5-10-20(19)25(27)29/h4-5,8-12,18H,3,6-7,13-17H2,1-2H3

>  <InChI Key>
ISIUTFCGQWDGHC-UHFFFAOYSA-N

