
 CHEMBL3740030

 60 62  0  0  0  0  0  0  0  0999 V2000
    0.0128   11.3064   -4.2222 C   0  0  0  0  0
   -0.6983   11.3294   -2.8680 C   0  0  0  0  0
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    1.3118   10.2682   -1.7888 N   0  0  0  0  0
    1.8944   10.3095   -0.5278 C   0  0  0  0  0
    1.1671   11.1425    0.2981 C   0  0  0  0  0
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   -0.8580   12.4829    0.0422 C   0  0  0  0  0
   -0.7955   12.8617    1.3301 C   0  0  0  0  0
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    1.2377   11.5476    1.6610 C   0  0  0  0  0
    3.0751    9.5234   -0.1700 C   0  0  0  0  0
    3.6642    9.6241    0.9017 O   0  0  0  0  0
    3.4412    8.6383   -1.1565 N   0  0  0  0  0
    4.5637    7.7355   -1.0284 C   0  0  0  0  0
    5.7943    8.1687   -1.8597 C   0  0  0  0  0
    6.8884    7.0950   -1.7322 C   0  0  0  0  0
    8.2079    7.5491   -2.3556 C   0  0  0  0  0
    8.7031    8.8222   -1.8174 N   0  0  0  0  0
    7.6869    9.8679   -2.0342 C   0  0  0  0  0
    6.3190    9.5452   -1.4222 C   0  0  0  0  0
    9.1405    8.7691   -0.4129 C   0  0  0  0  0
   10.2720    7.7788   -0.1202 C   0  0  0  0  0
   11.5245    8.0321   -0.9481 C   0  0  0  0  0
   12.5062    7.0636   -0.5684 O   0  0  0  0  0
   13.6960    7.2015   -1.3330 C   0  0  0  0  0
    5.4068    8.2591   -3.2437 O   0  0  0  0  0
    0.8113   12.0558   -4.2571 H   0  0  0  0  0
   -0.6907   11.5297   -5.0317 H   0  0  0  0  0
    0.4623   10.3288   -4.4284 H   0  0  0  0  0
   -1.1363   12.3284   -2.7581 H   0  0  0  0  0
   -1.4445    9.2815   -2.9766 H   0  0  0  0  0
   -2.5526   10.4964   -3.6399 H   0  0  0  0  0
   -2.3661   10.3267   -1.8884 H   0  0  0  0  0
   -1.6491   12.8124   -0.6168 H   0  0  0  0  0
   -1.5342   13.5200    1.7737 H   0  0  0  0  0
    0.3245   12.6801    3.1967 H   0  0  0  0  0
    2.0460   11.1823    2.2888 H   0  0  0  0  0
    2.9373    8.7164   -2.0359 H   0  0  0  0  0
    4.1998    6.7640   -1.3821 H   0  0  0  0  0
    4.8332    7.6275    0.0286 H   0  0  0  0  0
    6.5699    6.1747   -2.2378 H   0  0  0  0  0
    7.0499    6.8385   -0.6780 H   0  0  0  0  0
    8.9586    6.7589   -2.2493 H   0  0  0  0  0
    8.0762    7.6573   -3.4407 H   0  0  0  0  0
    8.0471   10.8276   -1.6431 H   0  0  0  0  0
    7.5718   10.0237   -3.1150 H   0  0  0  0  0
    6.3887    9.5937   -0.3291 H   0  0  0  0  0
    5.6203   10.3317   -1.7339 H   0  0  0  0  0
    8.3068    8.5366    0.2594 H   0  0  0  0  0
    9.4979    9.7662   -0.1236 H   0  0  0  0  0
    9.9357    6.7444   -0.2594 H   0  0  0  0  0
   10.5325    7.8462    0.9443 H   0  0  0  0  0
   11.9132    9.0378   -0.7515 H   0  0  0  0  0
   11.3137    7.9310   -2.0181 H   0  0  0  0  0
   14.4064    6.4385   -1.0039 H   0  0  0  0  0
   14.1417    8.1877   -1.1730 H   0  0  0  0  0
   13.4883    7.0487   -2.3965 H   0  0  0  0  0
    5.0018    7.4133   -3.5005 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  3 35  1  0  0  0
  4  5  2  0  0  0
  4  8  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 13  1  0  0  0
  7 12  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 11 12  2  0  0  0
 11 38  1  0  0  0
 12 39  1  0  0  0
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 13 14  2  0  0  0
 15 16  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3740030

>  <PubChem CID>
127041781

>  <Formula>
C21H32N4O3

>  <Molecular Weight>
388.512000

>  <IUPAC Name>
N-[[4-hydroxy-1-(3-methoxypropyl)piperidin-4-yl]methyl]-3-propan-2-ylimidazo[1,5-a]pyridine-1-carboxamide

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC(C)C1=NC(=C2N1C=CC=C2)C(=O)NCC3(CCN(CC3)CCCOC)O

>  <Isomeric SMILES>
CC(C)C1=NC(=C2N1C=CC=C2)C(=O)NCC3(CCN(CC3)CCCOC)O

>  <InChI Std. ID>
InChI=1S/C21H32N4O3/c1-16(2)19-23-18(17-7-4-5-11-25(17)19)20(26)22-15-21(27)8-12-24(13-9-21)10-6-14-28-3/h4-5,7,11,16,27H,6,8-10,12-15H2,1-3H3,(H,22,26)

>  <InChI Key>
AGXATRYRGJTZAT-UHFFFAOYSA-N

