
 CHEMBL3675731

 73 77  0  0  0  0  0  0  0  0999 V2000
    0.3697    5.3999    1.8064 C   0  0  0  0  0
    0.0450    4.0743    1.1352 C   0  0  0  0  0
    1.2277    3.4916    0.4326 C   0  0  0  0  0
    1.4220    3.7800   -0.8575 N   0  0  0  0  0
    2.5563    3.1240   -1.2006 N   0  0  0  0  0
    3.1741    3.0789   -2.4587 C   0  0  0  0  0
    4.3141    2.3804   -2.6030 C   0  0  0  0  0
    4.8402    1.7045   -1.3762 C   0  0  0  0  0
    4.2778    1.7435   -0.2023 N   0  0  0  0  0
    3.1073    2.4476   -0.1084 C   0  0  0  0  0
    2.2398    2.6401    0.9537 C   0  0  0  0  0
    2.3736    2.0959    2.3347 C   0  0  0  0  0
    1.7336    0.7272    2.3108 C   0  0  0  0  0
    2.4635   -0.3869    1.8693 C   0  0  0  0  0
    1.8712   -1.6501    1.7919 C   0  0  0  0  0
    0.5403   -1.8179    2.1583 C   0  0  0  0  0
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    0.4046    0.5392    2.7097 C   0  0  0  0  0
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    0.2842   -3.9619    1.1704 C   0  0  0  0  0
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   -4.3785   -4.2031    6.6792 C   0  0  0  0  0
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   -4.0364   -6.5305    7.1814 C   0  0  0  0  0
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   -5.7374   -4.1730    6.2300 O   0  0  0  0  0
    6.1302    0.9365   -1.5163 C   0  0  0  0  0
    2.5220    3.8146   -3.5875 C   0  0  0  0  0
   -0.5208    5.8039    2.2984 H   0  0  0  0  0
    0.7201    6.1380    1.0767 H   0  0  0  0  0
    1.1517    5.2799    2.5638 H   0  0  0  0  0
   -0.7731    4.2236    0.4203 H   0  0  0  0  0
   -0.3300    3.3736    1.8862 H   0  0  0  0  0
    4.8545    2.2942   -3.5356 H   0  0  0  0  0
    1.8818    2.7428    3.0711 H   0  0  0  0  0
    3.4255    2.0212    2.6351 H   0  0  0  0  0
    3.5034   -0.2695    1.5674 H   0  0  0  0  0
    2.4818   -2.4782    1.4513 H   0  0  0  0  0
   -1.2197   -0.8553    2.9393 H   0  0  0  0  0
   -0.1886    1.3735    3.0748 H   0  0  0  0  0
    1.3032   -4.2988    1.3960 H   0  0  0  0  0
    0.2718   -3.5097    0.1706 H   0  0  0  0  0
   -0.2414   -5.8738    0.4021 H   0  0  0  0  0
    0.4242   -6.1456    2.8201 H   0  0  0  0  0
   -1.0646   -6.9454    2.3446 H   0  0  0  0  0
   -1.4518   -5.9699    4.4593 H   0  0  0  0  0
   -0.8062   -4.4058    4.0160 H   0  0  0  0  0
   -3.9214   -4.1749    1.6722 H   0  0  0  0  0
   -2.5597   -3.1253    2.0025 H   0  0  0  0  0
   -2.6007   -5.8449    0.6182 H   0  0  0  0  0
   -2.1493   -4.3088   -0.1036 H   0  0  0  0  0
   -2.3842   -4.6674    6.0043 H   0  0  0  0  0
   -4.0866   -3.1887    6.9664 H   0  0  0  0  0
   -3.4564   -4.9214    8.4905 H   0  0  0  0  0
   -5.2162   -5.1986    8.4402 H   0  0  0  0  0
   -3.1863   -7.0313    7.6574 H   0  0  0  0  0
   -4.9039   -7.1930    7.2765 H   0  0  0  0  0
   -4.6335   -6.4048    5.2543 H   0  0  0  0  0
   -5.7283   -3.7001    5.3695 H   0  0  0  0  0
    6.4090    0.8105   -2.5664 H   0  0  0  0  0
    6.0172   -0.0527   -1.0634 H   0  0  0  0  0
    6.9269    1.4775   -0.9986 H   0  0  0  0  0
    3.0864    3.7089   -4.5203 H   0  0  0  0  0
    2.4533    4.8846   -3.3630 H   0  0  0  0  0
    1.5128    3.4297   -3.7677 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  3  1  0  0  0
  2 40  1  0  0  0
  2 41  1  0  0  0
  3  4  2  0  0  0
  3 11  1  0  0  0
  4  5  1  0  0  0
  5  6  1  0  0  0
  5 10  1  0  0  0
  6  7  2  0  0  0
  6 36  1  0  0  0
  7  8  1  0  0  0
  7 42  1  0  0  0
  8  9  2  0  0  0
  8 35  1  0  0  0
  9 10  1  0  0  0
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 11 12  1  0  0  0
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 13 14  2  0  0  0
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 16 17  1  0  0  0
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 17 47  1  0  0  0
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 21 26  1  0  0  0
 21 22  1  0  0  0
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 22 23  1  0  0  0
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 26 58  1  0  0  0
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 27 29  1  0  0  0
 27 28  2  0  0  0
 29 33  1  0  0  0
 29 30  1  0  0  0
 29 60  1  0  0  0
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 31 32  1  0  0  0
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 36 71  1  0  0  0
 36 72  1  0  0  0
 36 73  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3675731

>  <PubChem CID>
68379327

>  <Formula>
C28H37N5O3

>  <Molecular Weight>
491.636000

>  <IUPAC Name>
[4-[[4-[(2-ethyl-5,7-dimethylpyrazolo[1,5-a]pyrimidin-3-yl)methyl]phenoxy]methyl]piperidin-1-yl]-[(2S,3R)-3-hydroxypyrrolidin-2-yl]methanone

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)OCC4CCN(CC4)C(=O)C5C(CCN5)O)C)C

>  <Isomeric SMILES>
CCC1=NN2C(=CC(=NC2=C1CC3=CC=C(C=C3)OCC4CCN(CC4)C(=O)[C@@H]5[C@@H](CCN5)O)C)C

>  <InChI Std. ID>
InChI=1S/C28H37N5O3/c1-4-24-23(27-30-18(2)15-19(3)33(27)31-24)16-20-5-7-22(8-6-20)36-17-21-10-13-32(14-11-21)28(35)26-25(34)9-12-29-26/h5-8,15,21,25-26,29,34H,4,9-14,16-17H2,1-3H3/t25-,26+/m1/s1

>  <InChI Key>
OWWFLJIGZBQIJT-FTJBHMTQSA-N

