
 CHEMBL3814950

 68 71  0  0  0  0  0  0  0  0999 V2000
    4.4004   -1.7872    0.1214 C   0  0  0  0  0
    3.6076   -0.8956    1.0832 C   0  0  0  0  0
    4.4575   -0.6068    2.3251 C   0  0  0  0  0
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    1.4820    2.3960    0.7543 N   0  0  0  0  0
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   -3.4839    5.4219   -1.3617 C   0  0  0  0  0
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    4.1311    1.2684   -0.0577 N   0  0  0  0  0
    4.7109    1.2345   -1.3055 C   0  0  0  0  0
    4.3651    0.4724   -2.2034 O   0  0  0  0  0
    5.8032    2.3043   -1.5048 C   0  0  0  0  0
    5.1532    3.5306   -2.1912 C   0  0  0  0  0
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    6.4711    2.5500   -0.1953 N   0  0  0  0  0
    6.4302    6.1724    0.2331 C   0  0  0  0  0
    5.5666    7.2286   -0.0475 C   0  0  0  0  0
    4.5791    7.1078   -1.0155 C   0  0  0  0  0
    4.4391    5.9080   -1.7142 C   0  0  0  0  0
    5.6603    8.4168    0.6157 O   0  0  0  0  0
    3.8188   -2.0056   -0.7800 H   0  0  0  0  0
    4.6425   -2.7437    0.5974 H   0  0  0  0  0
    5.3445   -1.3217   -0.1787 H   0  0  0  0  0
    2.7388   -1.4829    1.4104 H   0  0  0  0  0
    5.3347    0.0012    2.0823 H   0  0  0  0  0
    4.8138   -1.5421    2.7709 H   0  0  0  0  0
    3.8821   -0.0872    3.0962 H   0  0  0  0  0
    2.5259    0.0433   -0.5147 H   0  0  0  0  0
    2.5663    1.4110    2.2184 H   0  0  0  0  0
    1.2577    0.4342    1.5679 H   0  0  0  0  0
    1.5371    1.8494   -1.2959 H   0  0  0  0  0
    0.6307    3.2820   -0.9415 H   0  0  0  0  0
   -0.8356    1.3709   -1.5498 H   0  0  0  0  0
   -0.2078    0.4262   -0.2286 H   0  0  0  0  0
   -1.4559    2.8247    2.5127 H   0  0  0  0  0
   -0.6202    1.3189    2.3011 H   0  0  0  0  0
    0.3889    4.0578    1.3980 H   0  0  0  0  0
    1.0084    3.0829    2.6976 H   0  0  0  0  0
   -2.1974    0.0813    1.1352 H   0  0  0  0  0
   -3.0913    0.6857   -0.2554 H   0  0  0  0  0
   -3.3889    1.3723    1.3482 H   0  0  0  0  0
   -2.8054    2.3123   -1.9971 H   0  0  0  0  0
   -4.0009    6.2292   -1.8714 H   0  0  0  0  0
   -2.9977    6.5655    0.3882 H   0  0  0  0  0
   -1.8586    4.6934    1.4813 H   0  0  0  0  0
    4.5071    1.9653    0.5811 H   0  0  0  0  0
    6.5459    1.8657   -2.1846 H   0  0  0  0  0
    4.0905    3.3468   -2.3943 H   0  0  0  0  0
    5.6446    3.6807   -3.1623 H   0  0  0  0  0
    8.0058    3.7873   -0.9689 H   0  0  0  0  0
    7.7012    3.9185    0.7665 H   0  0  0  0  0
    7.1020    1.7721   -0.0063 H   0  0  0  0  0
    7.2052    6.2772    0.9854 H   0  0  0  0  0
    3.9174    7.9406   -1.2276 H   0  0  0  0  0
    3.6656    5.8174   -2.4725 H   0  0  0  0  0
    6.3514    8.3378    1.2926 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  3 39  1  0  0  0
  4 19  1  0  0  0
  4  5  1  0  0  0
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  5  6  1  0  0  0
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  5 42  1  0  0  0
  6 11  1  0  0  0
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 32 68  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3814950

>  <PubChem CID>
127052128

>  <Formula>
C26H36N4O2

>  <Molecular Weight>
436.600000

>  <IUPAC Name>
(3R)-7-hydroxy-N-[(2S)-3-methyl-1-(4-methyl-4-pyridin-3-ylpiperidin-1-yl)butan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C(CN1CCC(CC1)(C)C2=CN=CC=C2)NC(=O)C3CC4=C(CN3)C=C(C=C4)O

>  <Isomeric SMILES>
CC(C)[C@@H](CN1CCC(CC1)(C)C2=CN=CC=C2)NC(=O)[C@H]3CC4=C(CN3)C=C(C=C4)O

>  <InChI Std. ID>
InChI=1S/C26H36N4O2/c1-18(2)24(17-30-11-8-26(3,9-12-30)21-5-4-10-27-16-21)29-25(32)23-14-19-6-7-22(31)13-20(19)15-28-23/h4-7,10,13,16,18,23-24,28,31H,8-9,11-12,14-15,17H2,1-3H3,(H,29,32)/t23-,24-/m1/s1

>  <InChI Key>
ACGTWYAXONAROP-DNQXCXABSA-N

