
 CHEMBL79089

 45 48  0  0  0  0  0  0  0  0999 V2000
    3.6798   -1.1614    0.0001 C   0  0  0  0  0
    2.5381   -0.1205    0.0436 C   0  0  0  0  0
    1.5960   -0.4271   -1.1405 C   0  0  0  0  0
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    2.4967    3.7316   -0.0939 C   0  0  0  0  0
    3.8509    4.0499   -0.2009 C   0  0  0  0  0
    4.7900    3.0170   -0.2341 C   0  0  0  0  0
    4.3802    1.6804   -0.1557 C   0  0  0  0  0
    4.2859    5.4507   -0.2836 C   0  0  0  0  0
    4.4025    6.0316   -1.4937 C   0  0  0  0  0
    4.8522    7.4344   -1.5760 C   0  0  0  0  0
    4.9891    8.0713   -2.8131 C   0  0  0  0  0
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    5.7205   10.1036   -1.7043 C   0  0  0  0  0
    5.5885    9.4832   -0.4625 C   0  0  0  0  0
    5.1568    8.1573   -0.4046 C   0  0  0  0  0
    5.0014    7.4503    0.8863 C   0  0  0  0  0
    5.2497    8.0000    2.0484 N   0  0  0  0  0
    4.9500    6.9131    3.0282 C   0  0  0  0  0
    4.5099    5.6671    2.2418 C   0  0  0  0  0
    4.5746    6.1413    0.8809 N   0  0  0  0  0
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    1.0252    2.1910    0.0676 H   0  0  0  0  0
    1.7491    4.5212   -0.0682 H   0  0  0  0  0
    5.8501    3.2462   -0.3188 H   0  0  0  0  0
    5.1565    0.9209   -0.1856 H   0  0  0  0  0
    4.1814    5.5010   -2.4133 H   0  0  0  0  0
    4.7635    7.5440   -3.7366 H   0  0  0  0  0
    5.5272    9.8902   -3.8398 H   0  0  0  0  0
    6.0569   11.1359   -1.7603 H   0  0  0  0  0
    5.8197   10.0250    0.4509 H   0  0  0  0  0
    5.8447    6.7027    3.6238 H   0  0  0  0  0
    4.1579    7.2454    3.7076 H   0  0  0  0  0
    5.1980    4.8337    2.4182 H   0  0  0  0  0
    3.4958    5.3663    2.5250 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL79089

>  <PubChem CID>
10065779

>  <Formula>
C21H22N2

>  <Molecular Weight>
302.421000

>  <IUPAC Name>
5-(4-tert-butylphenyl)-2,3-dihydroimidazo[2,1-a]isoquinoline

>  <XlogP>
4.5

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
1

>  <Canonical SMILES>
CC(C)(C)C1=CC=C(C=C1)C2=CC3=CC=CC=C3C4=NCCN24

>  <Isomeric SMILES>
CC(C)(C)C1=CC=C(C=C1)C2=CC3=CC=CC=C3C4=NCCN24

>  <InChI Std. ID>
InChI=1S/C21H22N2/c1-21(2,3)17-10-8-15(9-11-17)19-14-16-6-4-5-7-18(16)20-22-12-13-23(19)20/h4-11,14H,12-13H2,1-3H3

>  <InChI Key>
AOAPRAZBFITKHR-UHFFFAOYSA-N

