
 CHEMBL565937

 73 77  0  0  0  0  0  0  0  0999 V2000
    2.5796    1.0614   -2.6616 C   0  0  0  0  0
    2.2741    0.6627   -1.2246 C   0  0  0  0  0
    3.0955    1.4606   -0.1796 C   0  0  0  0  0
    2.6315    1.2255    1.2602 C   0  0  0  0  0
    2.8107    2.2474    2.2105 C   0  0  0  0  0
    2.4269    2.0719    3.5468 C   0  0  0  0  0
    1.8641    0.8503    3.9569 C   0  0  0  0  0
    1.6852   -0.1700    3.0211 C   0  0  0  0  0
    2.0769    0.0119    1.6906 C   0  0  0  0  0
    1.4880    0.7622    5.2743 O   0  0  0  0  0
    1.3108   -0.5433    5.8057 C   0  0  0  0  0
    2.6273    3.0094    4.5300 O   0  0  0  0  0
    2.7111    4.3649    4.1136 C   0  0  0  0  0
    4.5398    1.2455   -0.2858 N   0  0  0  0  0
    5.1224    0.0158   -0.2702 C   0  0  0  0  0
    4.6212   -1.0903   -0.2395 O   0  0  0  0  0
    6.5611    0.2354   -0.2928 C   0  0  0  0  0
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    5.2629    3.4469   -0.1605 O   0  0  0  0  0
    8.1362    2.0873   -0.2867 C   0  0  0  0  0
    9.1323    1.0734   -0.3238 C   0  0  0  0  0
    8.8461   -0.3061   -0.3372 C   0  0  0  0  0
    7.5353   -0.7415   -0.3167 C   0  0  0  0  0
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    8.1178    4.1478   -1.5437 C   0  0  0  0  0
    8.6703    5.5924   -1.6353 C   0  0  0  0  0
   10.1257    5.7256   -1.3638 N   0  0  0  0  0
   10.2790    5.2616    0.0373 C   0  0  0  0  0
    9.8187    3.8081    0.2929 C   0  0  0  0  0
   10.9693    4.9696   -2.3347 C   0  0  0  0  0
   10.6581    5.3665   -3.7955 C   0  0  0  0  0
   12.4780    5.1081   -2.0842 C   0  0  0  0  0
   13.2166    6.2126   -2.5395 C   0  0  0  0  0
   14.6048    6.2666   -2.3755 C   0  0  0  0  0
   15.2748    5.2368   -1.7200 C   0  0  0  0  0
   14.5587    4.1484   -1.2325 C   0  0  0  0  0
   13.1762    4.0797   -1.4233 C   0  0  0  0  0
    1.9612    0.4742   -3.3493 H   0  0  0  0  0
    3.6274    0.8766   -2.9155 H   0  0  0  0  0
    2.3593    2.1195   -2.8299 H   0  0  0  0  0
    2.4369   -0.4165   -1.1333 H   0  0  0  0  0
    1.2032    0.8253   -1.0456 H   0  0  0  0  0
    2.9077    2.5216   -0.3957 H   0  0  0  0  0
    3.2826    3.1710    1.8867 H   0  0  0  0  0
    1.2403   -1.1215    3.2929 H   0  0  0  0  0
    1.9496   -0.8224    1.0039 H   0  0  0  0  0
    1.1502   -0.4449    6.8838 H   0  0  0  0  0
    2.2051   -1.1573    5.6554 H   0  0  0  0  0
    0.4235   -1.0262    5.3844 H   0  0  0  0  0
    1.8039    4.6658    3.5794 H   0  0  0  0  0
    3.6062    4.5507    3.5127 H   0  0  0  0  0
    2.7928    4.9824    5.0134 H   0  0  0  0  0
   10.1885    1.3171   -0.3742 H   0  0  0  0  0
    9.6620   -1.0250   -0.3671 H   0  0  0  0  0
    7.2810   -1.7961   -0.3196 H   0  0  0  0  0
    7.0305    4.2125   -1.6389 H   0  0  0  0  0
    8.4786    3.5690   -2.4027 H   0  0  0  0  0
    8.4182    6.0288   -2.6078 H   0  0  0  0  0
    8.1286    6.2205   -0.9133 H   0  0  0  0  0
   11.3160    5.3820    0.3724 H   0  0  0  0  0
    9.7036    5.9317    0.6909 H   0  0  0  0  0
   10.6074    3.1769   -0.1140 H   0  0  0  0  0
    9.7888    3.6338    1.3755 H   0  0  0  0  0
   10.7429    3.8976   -2.2762 H   0  0  0  0  0
   10.6836    6.4530   -3.9379 H   0  0  0  0  0
    9.6688    5.0153   -4.1059 H   0  0  0  0  0
   11.3794    4.9203   -4.4903 H   0  0  0  0  0
   12.7221    7.0357   -3.0494 H   0  0  0  0  0
   15.1635    7.1139   -2.7650 H   0  0  0  0  0
   16.3529    5.2826   -1.5906 H   0  0  0  0  0
   15.0771    3.3460   -0.7140 H   0  0  0  0  0
   12.6505    3.2024   -1.0583 H   0  0  0  0  0
  1  2  1  0  0  0
  1 39  1  0  0  0
  1 40  1  0  0  0
  1 41  1  0  0  0
  2  3  1  0  0  0
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  3 14  1  0  0  0
  3  4  1  0  0  0
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  4  5  2  0  0  0
  4  9  1  0  0  0
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  5 45  1  0  0  0
  6  7  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL565937

>  <PubChem CID>
23627492

>  <Formula>
C31H35N3O4

>  <Molecular Weight>
513.638000

>  <IUPAC Name>
2-[1-(3,4-dimethoxyphenyl)propyl]-4-[4-[(1R)-1-phenylethyl]piperazin-1-yl]isoindole-1,3-dione

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC(C1=CC(=C(C=C1)OC)OC)N2C(=O)C3=C(C2=O)C(=CC=C3)N4CCN(CC4)C(C)C5=CC=CC=C5

>  <Isomeric SMILES>
CCC(C1=CC(=C(C=C1)OC)OC)N2C(=O)C3=C(C2=O)C(=CC=C3)N4CCN(CC4)[C@H](C)C5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C31H35N3O4/c1-5-25(23-14-15-27(37-3)28(20-23)38-4)34-30(35)24-12-9-13-26(29(24)31(34)36)33-18-16-32(17-19-33)21(2)22-10-7-6-8-11-22/h6-15,20-21,25H,5,16-19H2,1-4H3/t21-,25?/m1/s1

>  <InChI Key>
JGIWRIFEXHLPDP-JGKWMGOWSA-N

