
 CHEMBL566144

 72 76  0  0  0  0  0  0  0  0999 V2000
    4.4644    6.5803    4.3657 C   0  0  0  0  0
    5.4786    6.1297    3.2996 C   0  0  0  0  0
    6.7945    5.7614    3.9860 C   0  0  0  0  0
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    4.9614    5.0345    2.4274 N   0  0  0  0  0
    6.0060    4.6261    1.4461 C   0  0  0  0  0
    5.5230    3.6772    0.3271 C   0  0  0  0  0
    4.3875    4.2826   -0.4109 N   0  0  0  0  0
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    6.5304    3.9215   -2.8228 C   0  0  0  0  0
    6.4287    2.7646   -2.4621 O   0  0  0  0  0
    7.3972    4.3988   -3.7773 N   0  0  0  0  0
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    9.7653    4.1928   -4.4519 C   0  0  0  0  0
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   12.3595    5.3465   -4.3630 C   0  0  0  0  0
   11.4739    5.6399   -5.4071 C   0  0  0  0  0
   10.1947    5.0754   -5.4474 C   0  0  0  0  0
   13.6434    5.8253   -4.3295 O   0  0  0  0  0
   13.8886    7.0483   -5.0133 C   0  0  0  0  0
   12.6633    4.0362   -2.2669 O   0  0  0  0  0
   13.6854    4.8965   -1.7830 C   0  0  0  0  0
    3.5886    7.0549    3.9130 H   0  0  0  0  0
    4.9125    7.3214    5.0400 H   0  0  0  0  0
    4.1148    5.7425    4.9793 H   0  0  0  0  0
    5.6705    7.0100    2.6681 H   0  0  0  0  0
    7.9585    7.2285    2.8915 H   0  0  0  0  0
   10.1083    6.5954    3.9162 H   0  0  0  0  0
   10.2031    4.7677    5.5905 H   0  0  0  0  0
    8.1301    3.5668    6.2334 H   0  0  0  0  0
    5.9702    4.1700    5.1989 H   0  0  0  0  0
    6.8095    4.0988    1.9688 H   0  0  0  0  0
    6.4415    5.5162    0.9728 H   0  0  0  0  0
    6.3785    3.4308   -0.2960 H   0  0  0  0  0
    5.1885    2.7306    0.7702 H   0  0  0  0  0
    2.3836    4.9049    0.0529 H   0  0  0  0  0
    2.9802    3.5543    0.9749 H   0  0  0  0  0
    3.8653    6.4683    1.3182 H   0  0  0  0  0
    2.8963    5.4948    2.4236 H   0  0  0  0  0
    3.1693    6.6781   -0.8139 H   0  0  0  0  0
    3.7038    8.3862   -2.4249 H   0  0  0  0  0
    5.5413    8.0393   -4.0902 H   0  0  0  0  0
    8.4664    2.6281   -3.8724 H   0  0  0  0  0
    7.6255    3.9502   -6.4937 H   0  0  0  0  0
    6.9188    2.5503   -5.7107 H   0  0  0  0  0
    9.1895    1.5217   -5.9792 H   0  0  0  0  0
    8.2634    1.7053   -7.3148 H   0  0  0  0  0
   10.3571    3.2205   -2.6124 H   0  0  0  0  0
   11.7572    6.2869   -6.2305 H   0  0  0  0  0
    9.5423    5.3299   -6.2811 H   0  0  0  0  0
   14.8893    7.3900   -4.7325 H   0  0  0  0  0
   13.1746    7.8233   -4.7128 H   0  0  0  0  0
   13.8839    6.9035   -6.0981 H   0  0  0  0  0
   13.3529    5.9397   -1.7313 H   0  0  0  0  0
   14.5985    4.7901   -2.3747 H   0  0  0  0  0
   13.9252    4.5806   -0.7632 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL566144

>  <PubChem CID>
45486908

>  <Formula>
C30H34N4O4

>  <Molecular Weight>
514.626000

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

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

>  <InChI Std. ID>
InChI=1S/C30H34N4O4/c1-20(21-8-5-4-6-9-21)32-14-16-33(17-15-32)24-11-7-10-23-28(24)30(36)34(29(23)35)25(19-31)22-12-13-26(37-2)27(18-22)38-3/h4-13,18,20,25H,14-17,19,31H2,1-3H3/t20-,25?/m0/s1

>  <InChI Key>
GARZUTMCULGOHF-JINQPTGOSA-N

