
 CHEMBL3353465

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.6274    3.6888   -0.9866 C   0  0  0  0  0
    2.7838    3.3809    0.5004 C   0  0  0  0  0
    2.9789    4.6957    1.3123 C   0  0  0  0  0
    1.8853    4.2247    2.2632 C   0  0  0  0  0
    1.4965    3.2637    1.2424 N   0  0  0  0  0
    0.2584    2.8795    0.7861 C   0  0  0  0  0
    0.1069    2.4999   -0.3811 O   0  0  0  0  0
   -0.9108    2.6868    1.7466 C   0  0  0  0  0
   -0.9455    3.4746    3.0179 C   0  0  0  0  0
   -0.4780    3.0015    4.2292 C   0  0  0  0  0
   -0.6244    4.1391    5.4853 S   0  0  0  0  0
   -1.3847    5.2876    4.4558 C   0  0  0  0  0
   -1.8365    6.5723    4.8150 C   0  0  0  0  0
   -2.4559    7.3677    3.8503 C   0  0  0  0  0
   -2.6234    6.9009    2.5555 C   0  0  0  0  0
   -2.1597    5.6309    2.1980 C   0  0  0  0  0
   -1.5226    4.7968    3.1533 C   0  0  0  0  0
    3.9506    2.3290    0.7799 C   0  0  0  0  0
    5.1390    2.6724    0.6505 O   0  0  0  0  0
    3.6839    1.0310    1.2405 N   0  0  0  0  0
    4.7959    0.3127    1.8811 C   0  0  0  0  0
    5.4751   -0.6603    1.0068 C   0  0  0  0  0
    6.0114   -1.4527    0.3527 N   0  0  0  0  0
    2.3614    0.4162    1.2139 C   0  0  0  0  0
    2.3241   -1.0768    0.9962 C   0  0  0  0  0
    2.2615   -1.9685    2.0779 C   0  0  0  0  0
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    2.3212   -2.9699   -0.5306 C   0  0  0  0  0
    2.3548   -1.5916   -0.3098 C   0  0  0  0  0
    2.2219   -5.5408    0.2826 Cl  0  0  0  0  0
    1.8475    4.4346   -1.1759 H   0  0  0  0  0
    2.3852    2.7848   -1.5557 H   0  0  0  0  0
    3.5626    4.0894   -1.3961 H   0  0  0  0  0
    2.7323    5.6202    0.7764 H   0  0  0  0  0
    3.9553    4.8327    1.7875 H   0  0  0  0  0
    2.2397    3.7466    3.1802 H   0  0  0  0  0
    1.1684    5.0153    2.4814 H   0  0  0  0  0
   -0.9300    1.6162    1.9904 H   0  0  0  0  0
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   -0.0314    2.0374    4.4342 H   0  0  0  0  0
   -1.7107    6.9386    5.8306 H   0  0  0  0  0
   -2.8136    8.3590    4.1198 H   0  0  0  0  0
   -3.1158    7.5236    1.8123 H   0  0  0  0  0
   -2.2987    5.2887    1.1759 H   0  0  0  0  0
    4.4140   -0.1681    2.7888 H   0  0  0  0  0
    5.5441    1.0363    2.2373 H   0  0  0  0  0
    1.7889    0.8622    0.4014 H   0  0  0  0  0
    1.8627    0.6665    2.1577 H   0  0  0  0  0
    2.2347   -1.6006    3.1008 H   0  0  0  0  0
    2.1964   -4.0321    2.6985 H   0  0  0  0  0
    2.3465   -3.3529   -1.5475 H   0  0  0  0  0
    2.4080   -0.9206   -1.1658 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  5  1  0  0  0
  2  3  1  0  0  0
  2 18  1  0  0  0
  3  4  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 39  1  0  0  0
  8 40  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
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 15 16  1  0  0  0
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 18 20  1  0  0  0
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 20 24  1  0  0  0
 20 21  1  0  0  0
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 21 47  1  0  0  0
 22 23  3  0  0  0
 24 25  1  0  0  0
 24 48  1  0  0  0
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 25 30  1  0  0  0
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 30 53  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353465

>  <PubChem CID>
89900347

>  <Formula>
C24H22ClN3O2S

>  <Molecular Weight>
451.969000

>  <IUPAC Name>
1-[2-(1-benzothiophen-3-yl)acetyl]-N-[(4-chlorophenyl)methyl]-N-(cyanomethyl)-2-methylazetidine-2-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(CCN1C(=O)CC2=CSC3=CC=CC=C32)C(=O)N(CC#N)CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1(CCN1C(=O)CC2=CSC3=CC=CC=C32)C(=O)N(CC#N)CC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C24H22ClN3O2S/c1-24(23(30)27(13-11-26)15-17-6-8-19(25)9-7-17)10-12-28(24)22(29)14-18-16-31-21-5-3-2-4-20(18)21/h2-9,16H,10,12-15H2,1H3

>  <InChI Key>
DAIZIRSKYHMHLL-UHFFFAOYSA-N

