
 CHEMBL310940

 53 57  0  0  0  0  0  0  0  0999 V2000
    1.2815   -1.8303   -0.8214 C   0  0  0  0  0
    2.1042   -0.6223   -0.7833 N   0  0  0  0  0
    3.4649   -0.9142   -0.2882 C   0  0  0  0  0
    4.4100   -1.5890   -1.3163 C   0  0  0  0  0
    4.4965   -0.9046   -2.6289 N   0  0  0  0  0
    3.1208   -0.6735   -3.1195 C   0  0  0  0  0
    2.1771    0.0226   -2.1087 C   0  0  0  0  0
    5.2831    0.3404   -2.5050 C   0  0  0  0  0
    5.5572    1.0853   -3.8200 C   0  0  0  0  0
    6.3284    0.2850   -4.8447 C   0  0  0  0  0
    6.8358    1.4121   -5.7359 C   0  0  0  0  0
    8.0307    1.0999   -6.6175 C   0  0  0  0  0
    8.7024   -0.1342   -6.6076 C   0  0  0  0  0
    9.8028   -0.3630   -7.4379 C   0  0  0  0  0
   10.2508    0.6346   -8.2957 C   0  0  0  0  0
    9.5923    1.8603   -8.3329 C   0  0  0  0  0
    8.4810    2.0989   -7.5076 C   0  0  0  0  0
    7.7528    3.4200   -7.5884 C   0  0  0  0  0
    7.8197    4.2610   -6.3342 C   0  0  0  0  0
    8.1809    5.6198   -6.5000 C   0  0  0  0  0
    8.2376    6.4975   -5.4208 C   0  0  0  0  0
    7.9319    6.0343   -4.1531 C   0  0  0  0  0
    7.5668    4.6981   -3.9781 C   0  0  0  0  0
    7.4874    3.7794   -5.0501 C   0  0  0  0  0
    7.1142    2.4629   -4.7493 N   0  0  0  0  0
    6.4030    2.2177   -3.5477 O   0  0  0  0  0
    0.2649   -1.5885   -1.1509 H   0  0  0  0  0
    1.1864   -2.2566    0.1836 H   0  0  0  0  0
    1.6796   -2.6052   -1.4839 H   0  0  0  0  0
    3.4129   -1.5312    0.6178 H   0  0  0  0  0
    3.9120    0.0334    0.0376 H   0  0  0  0  0
    5.4104   -1.6923   -0.8780 H   0  0  0  0  0
    4.0667   -2.6163   -1.4936 H   0  0  0  0  0
    3.1301   -0.1112   -4.0592 H   0  0  0  0  0
    2.6943   -1.6490   -3.3882 H   0  0  0  0  0
    2.5107    1.0577   -1.9639 H   0  0  0  0  0
    1.1736    0.1034   -2.5449 H   0  0  0  0  0
    6.2584    0.0968   -2.0603 H   0  0  0  0  0
    4.8238    1.0461   -1.8021 H   0  0  0  0  0
    4.6247    1.4790   -4.2422 H   0  0  0  0  0
    5.7176   -0.4483   -5.3796 H   0  0  0  0  0
    7.1510   -0.2396   -4.3445 H   0  0  0  0  0
    5.9955    1.7180   -6.3749 H   0  0  0  0  0
    8.3920   -0.9441   -5.9535 H   0  0  0  0  0
   10.3135   -1.3222   -7.4081 H   0  0  0  0  0
   11.1113    0.4585   -8.9353 H   0  0  0  0  0
    9.9516    2.6316   -9.0103 H   0  0  0  0  0
    8.1607    3.9877   -8.4355 H   0  0  0  0  0
    6.7014    3.2514   -7.8544 H   0  0  0  0  0
    8.4239    6.0049   -7.4887 H   0  0  0  0  0
    8.5212    7.5351   -5.5718 H   0  0  0  0  0
    7.9765    6.7006   -3.2965 H   0  0  0  0  0
    7.3437    4.3607   -2.9674 H   0  0  0  0  0
  1  2  1  0  0  0
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  1 29  1  0  0  0
  2  7  1  0  0  0
  2  3  1  0  0  0
  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  6 35  1  0  0  0
  7 36  1  0  0  0
  7 37  1  0  0  0
  8  9  1  0  0  0
  8 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
  9 26  1  0  0  0
  9 40  1  0  0  0
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 11 12  1  0  0  0
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 12 13  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL310940

>  <PubChem CID>
44461656

>  <Formula>
C22H27N3O

>  <Molecular Weight>
349.478000

>  <IUPAC Name>


>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CN1CCN(CC1)CC2CC3C4=CC=CC=C4CC5=CC=CC=C5N3O2

>  <Isomeric SMILES>
CN1CCN(CC1)CC2CC3C4=CC=CC=C4CC5=CC=CC=C5N3O2

>  <InChI Std. ID>
InChI=1S/C22H27N3O/c1-23-10-12-24(13-11-23)16-19-15-22-20-8-4-2-6-17(20)14-18-7-3-5-9-21(18)25(22)26-19/h2-9,19,22H,10-16H2,1H3

>  <InChI Key>
BELFTABQPVPWDW-UHFFFAOYSA-N

