
 CHEMBL571683

 70 74  0  0  0  0  0  0  0  0999 V2000
    4.9384    4.3757    4.8943 C   0  0  0  0  0
    3.9982    5.1315    3.9371 C   0  0  0  0  0
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   11.2927    4.5163   -3.2440 C   0  0  0  0  0
   10.0205    4.5249   -3.8221 C   0  0  0  0  0
   13.0757    3.2459   -2.1664 O   0  0  0  0  0
   13.5422    4.4180   -1.5095 C   0  0  0  0  0
   11.6884    1.0009   -2.3600 O   0  0  0  0  0
   10.8635    0.0212   -1.7410 C   0  0  0  0  0
    4.7001    3.3059    4.9057 H   0  0  0  0  0
    4.8253    4.7489    5.9185 H   0  0  0  0  0
    5.9952    4.4771    4.6289 H   0  0  0  0  0
    3.0005    4.9402    4.3591 H   0  0  0  0  0
    6.3611    6.6477    4.1182 H   0  0  0  0  0
    6.5719    9.0925    4.2154 H   0  0  0  0  0
    4.5599   10.5366    4.1095 H   0  0  0  0  0
    2.3094    9.5077    3.9352 H   0  0  0  0  0
    2.0674    7.0593    3.8818 H   0  0  0  0  0
    6.0243    3.9590    2.4789 H   0  0  0  0  0
    5.6546    5.5127    1.7168 H   0  0  0  0  0
    6.2034    3.7980    0.0510 H   0  0  0  0  0
    4.9714    2.7076    0.6756 H   0  0  0  0  0
    2.0915    4.8939   -0.2981 H   0  0  0  0  0
    2.4982    3.3780    0.4754 H   0  0  0  0  0
    3.1443    6.1643    1.5413 H   0  0  0  0  0
    1.9662    5.0203    2.1884 H   0  0  0  0  0
    3.2747    6.9039   -0.4904 H   0  0  0  0  0
    3.9475    8.6329   -2.0516 H   0  0  0  0  0
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    7.4468    2.3289   -4.3665 H   0  0  0  0  0
    8.4302    4.4658   -6.3234 H   0  0  0  0  0
    6.9380    3.5269   -6.4827 H   0  0  0  0  0
    8.5153    2.7188   -6.5073 H   0  0  0  0  0
    9.2603    1.2324   -3.5296 H   0  0  0  0  0
   11.8568    5.4432   -3.2353 H   0  0  0  0  0
    9.6441    5.4607   -4.2314 H   0  0  0  0  0
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   12.7988    4.8031   -0.8029 H   0  0  0  0  0
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   11.0326   -0.9366   -2.2427 H   0  0  0  0  0
    9.7931    0.2385   -1.7389 H   0  0  0  0  0
   11.1816   -0.0805   -0.6984 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL571683

>  <PubChem CID>
23627555

>  <Formula>
C30H33N3O4

>  <Molecular Weight>
499.611000

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

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C1=CC=CC=C1)N2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)C(C)C5=CC(=C(C=C5)OC)OC

>  <Isomeric SMILES>
C[C@H](C1=CC=CC=C1)N2CCN(CC2)C3=CC=CC4=C3C(=O)N(C4=O)[C@H](C)C5=CC(=C(C=C5)OC)OC

>  <InChI Std. ID>
InChI=1S/C30H33N3O4/c1-20(22-9-6-5-7-10-22)31-15-17-32(18-16-31)25-12-8-11-24-28(25)30(35)33(29(24)34)21(2)23-13-14-26(36-3)27(19-23)37-4/h5-14,19-21H,15-18H2,1-4H3/t20-,21-/m1/s1

>  <InChI Key>
ABGDCDADBTYYKP-NHCUHLMSSA-N

