
 CHEMBL3353496

 52 55  0  0  0  0  0  0  0  0999 V2000
    1.9725    2.0217   -0.1250 C   0  0  0  0  0
    2.6176    1.6915    1.2232 C   0  0  0  0  0
    2.3575    2.7614    2.3265 C   0  0  0  0  0
    1.6523    1.7085    3.1693 C   0  0  0  0  0
    1.7154    0.8335    2.0176 N   0  0  0  0  0
    1.1276   -0.3941    1.8946 C   0  0  0  0  0
    0.3866   -0.8252    2.7846 O   0  0  0  0  0
    1.3541   -1.1955    0.6296 C   0  0  0  0  0
    0.3110   -1.0519   -0.4638 C   0  0  0  0  0
   -0.7986   -0.1913   -0.3392 C   0  0  0  0  0
   -1.7117   -0.0160   -1.3717 C   0  0  0  0  0
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   -0.4889   -1.6163   -2.7374 C   0  0  0  0  0
    0.4260   -1.7691   -1.6891 C   0  0  0  0  0
    1.6549   -2.9144   -2.1223 S   0  0  0  0  0
    0.9703   -3.2044   -3.6520 C   0  0  0  0  0
   -0.1561   -2.4476   -3.8605 C   0  0  0  0  0
    4.1122    1.1594    1.0904 C   0  0  0  0  0
    4.3782   -0.0506    1.1425 O   0  0  0  0  0
    5.1586    2.0864    0.9068 N   0  0  0  0  0
    4.9750    3.5093    0.6396 C   0  0  0  0  0
    6.5060    1.5382    0.7007 C   0  0  0  0  0
    7.6291    2.4242    1.1933 C   0  0  0  0  0
    7.7542    2.7164    2.5603 C   0  0  0  0  0
    8.7827    3.5438    3.0165 C   0  0  0  0  0
    9.6986    4.0737    2.1103 C   0  0  0  0  0
    9.5962    3.7826    0.7518 C   0  0  0  0  0
    8.5642    2.9597    0.2940 C   0  0  0  0  0
   10.9640    5.0953    2.6717 Cl  0  0  0  0  0
    0.9109    2.2700   -0.0169 H   0  0  0  0  0
    2.0623    1.1864   -0.8251 H   0  0  0  0  0
    2.4499    2.8796   -0.6050 H   0  0  0  0  0
    1.7133    3.5937    2.0208 H   0  0  0  0  0
    3.2422    3.1774    2.8191 H   0  0  0  0  0
    2.2243    1.3294    4.0207 H   0  0  0  0  0
    0.6356    1.9662    3.4760 H   0  0  0  0  0
    1.3963   -2.2490    0.9359 H   0  0  0  0  0
    2.3328   -0.9557    0.2107 H   0  0  0  0  0
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   -2.2830   -0.5696   -3.3691 H   0  0  0  0  0
    1.4265   -3.9138   -4.3286 H   0  0  0  0  0
   -0.7314   -2.4869   -4.7771 H   0  0  0  0  0
    5.4371    4.0854    1.4461 H   0  0  0  0  0
    3.9313    3.8045    0.5826 H   0  0  0  0  0
    5.4493    3.7601   -0.3138 H   0  0  0  0  0
    6.6050    1.3653   -0.3786 H   0  0  0  0  0
    6.6102    0.5593    1.1824 H   0  0  0  0  0
    7.0420    2.3041    3.2729 H   0  0  0  0  0
    8.8636    3.7690    4.0765 H   0  0  0  0  0
   10.3151    4.1905    0.0461 H   0  0  0  0  0
    8.4972    2.7395   -0.7697 H   0  0  0  0  0
  1  2  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  1 32  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 33  1  0  0  0
  3 34  1  0  0  0
  4  5  1  0  0  0
  4 35  1  0  0  0
  4 36  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 37  1  0  0  0
  8 38  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
 10 11  1  0  0  0
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 11 12  2  0  0  0
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 23 24  2  0  0  0
 23 28  1  0  0  0
 24 25  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3353496

>  <PubChem CID>
118719615

>  <Formula>
C23H23ClN2O2S

>  <Molecular Weight>
426.959000

>  <IUPAC Name>
1-[2-(1-benzothiophen-7-yl)acetyl]-N-[(4-chlorophenyl)methyl]-N,2-dimethylazetidine-2-carboxamide

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(CCN1C(=O)CC2=CC=CC3=C2SC=C3)C(=O)N(C)CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1(CCN1C(=O)CC2=CC=CC3=C2SC=C3)C(=O)N(C)CC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C23H23ClN2O2S/c1-23(22(28)25(2)15-16-6-8-19(24)9-7-16)11-12-26(23)20(27)14-18-5-3-4-17-10-13-29-21(17)18/h3-10,13H,11-12,14-15H2,1-2H3

>  <InChI Key>
HSJUMKPLDBFKQM-UHFFFAOYSA-N

