
 CHEMBL3815013

 65 68  0  0  0  0  0  0  0  0999 V2000
    4.4974   -0.4822    2.6060 C   0  0  0  0  0
    3.8082   -0.7143    1.2579 C   0  0  0  0  0
    2.7899   -1.8503    1.3883 C   0  0  0  0  0
    3.1773    0.5678    0.6470 C   0  0  0  0  0
    1.9667    1.1359    1.4481 C   0  0  0  0  0
    1.4393    2.4397    0.9826 N   0  0  0  0  0
    1.1064    2.4964   -0.4465 C   0  0  0  0  0
   -0.1365    1.6850   -0.8103 C   0  0  0  0  0
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   -1.0293    2.1824    1.4735 C   0  0  0  0  0
    0.2967    2.8929    1.7890 C   0  0  0  0  0
   -1.9749    3.4466   -0.6175 C   0  0  0  0  0
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   -2.9133    4.6211   -2.5072 C   0  0  0  0  0
   -3.1324    5.7469   -1.8023 N   0  0  0  0  0
   -2.7838    5.7110   -0.5007 C   0  0  0  0  0
   -2.2177    4.6061    0.1248 C   0  0  0  0  0
    4.1997    1.5898    0.4441 N   0  0  0  0  0
    4.9782    1.6844   -0.6884 C   0  0  0  0  0
    4.8465    0.9566   -1.6683 O   0  0  0  0  0
    6.0069    2.8276   -0.6377 C   0  0  0  0  0
    5.3237    4.1402   -1.0521 C   0  0  0  0  0
    6.0907    5.3747   -0.6336 C   0  0  0  0  0
    7.1531    5.2741    0.2859 C   0  0  0  0  0
    7.6219    3.9260    0.7731 C   0  0  0  0  0
    6.5688    2.9089    0.7402 N   0  0  0  0  0
    7.8194    6.4378    0.7006 C   0  0  0  0  0
    7.4105    7.6796    0.2231 C   0  0  0  0  0
    6.3601    7.7853   -0.6785 C   0  0  0  0  0
    5.6981    6.6351   -1.1064 C   0  0  0  0  0
    8.0224    8.8299    0.6243 O   0  0  0  0  0
    5.2723    0.2881    2.5326 H   0  0  0  0  0
    4.9878   -1.4020    2.9465 H   0  0  0  0  0
    3.7874   -0.1814    3.3832 H   0  0  0  0  0
    4.5846   -1.0586    0.5612 H   0  0  0  0  0
    2.0555   -1.6491    2.1764 H   0  0  0  0  0
    3.2941   -2.7895    1.6428 H   0  0  0  0  0
    2.2519   -2.0062    0.4472 H   0  0  0  0  0
    2.8104    0.2806   -0.3473 H   0  0  0  0  0
    2.2852    1.2769    2.4876 H   0  0  0  0  0
    1.1709    0.3834    1.4608 H   0  0  0  0  0
    1.9479    2.1778   -1.0683 H   0  0  0  0  0
    0.9494    3.5475   -0.7232 H   0  0  0  0  0
   -0.2881    1.7291   -1.8939 H   0  0  0  0  0
    0.0375    0.6258   -0.5818 H   0  0  0  0  0
   -2.1646    1.4110   -0.1569 H   0  0  0  0  0
   -1.8405    2.6227    2.0643 H   0  0  0  0  0
   -0.9547    1.1416    1.8158 H   0  0  0  0  0
    0.1824    3.9715    1.6326 H   0  0  0  0  0
    0.5206    2.7845    2.8581 H   0  0  0  0  0
   -2.2379    2.5992   -2.6064 H   0  0  0  0  0
   -3.2073    4.6634   -3.5528 H   0  0  0  0  0
   -2.9796    6.6243    0.0532 H   0  0  0  0  0
   -1.9857    4.6838    1.1803 H   0  0  0  0  0
    4.4155    2.2387    1.1967 H   0  0  0  0  0
    6.8159    2.5714   -1.3353 H   0  0  0  0  0
    4.3196    4.2083   -0.6162 H   0  0  0  0  0
    5.2038    4.1445   -2.1423 H   0  0  0  0  0
    8.4766    3.6070    0.1649 H   0  0  0  0  0
    7.9675    4.0128    1.8086 H   0  0  0  0  0
    6.9855    2.0049    0.9657 H   0  0  0  0  0
    8.6482    6.3613    1.3981 H   0  0  0  0  0
    6.0509    8.7612   -1.0408 H   0  0  0  0  0
    4.8673    6.7267   -1.8018 H   0  0  0  0  0
    8.6876    8.6095    1.2956 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  3 38  1  0  0  0
  4 18  1  0  0  0
  4  5  1  0  0  0
  4 39  1  0  0  0
  5  6  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6 11  1  0  0  0
  6  7  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  7 43  1  0  0  0
  8  9  1  0  0  0
  8 44  1  0  0  0
  8 45  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
  9 46  1  0  0  0
 10 11  1  0  0  0
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 10 48  1  0  0  0
 11 49  1  0  0  0
 11 50  1  0  0  0
 12 13  2  0  0  0
 12 17  1  0  0  0
 13 14  1  0  0  0
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 14 15  2  0  0  0
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 16 53  1  0  0  0
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 18 19  1  0  0  0
 18 55  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 26  1  0  0  0
 21 22  1  0  0  0
 21 56  1  0  0  0
 22 23  1  0  0  0
 22 57  1  0  0  0
 22 58  1  0  0  0
 23 24  2  0  0  0
 23 30  1  0  0  0
 24 25  1  0  0  0
 24 27  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 61  1  0  0  0
 27 28  2  0  0  0
 27 62  1  0  0  0
 28 29  1  0  0  0
 28 31  1  0  0  0
 29 30  2  0  0  0
 29 63  1  0  0  0
 30 64  1  0  0  0
 31 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3815013

>  <PubChem CID>
127052129

>  <Formula>
C25H34N4O2

>  <Molecular Weight>
422.573000

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

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
5

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

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

>  <InChI Std. ID>
InChI=1S/C25H34N4O2/c1-17(2)24(16-29-11-7-19(8-12-29)18-5-9-26-10-6-18)28-25(31)23-14-20-3-4-22(30)13-21(20)15-27-23/h3-6,9-10,13,17,19,23-24,27,30H,7-8,11-12,14-16H2,1-2H3,(H,28,31)/t23-,24-/m1/s1

>  <InChI Key>
AFEWQFQXYDVMHB-DNQXCXABSA-N

