
 CHEMBL3353476

 62 65  0  0  0  0  0  0  0  0999 V2000
    8.7498   -1.0024    5.0406 C   0  0  0  0  0
    8.5013   -0.5323    3.6333 C   0  0  0  0  0
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    3.9420    2.2957    0.7325 C   0  0  0  0  0
    4.0085    3.6946    0.8204 C   0  0  0  0  0
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    2.0390    3.7200    2.2171 C   0  0  0  0  0
    1.9527    2.3322    2.1314 C   0  0  0  0  0
    2.8996    1.6221    1.3890 C   0  0  0  0  0
    0.8715    4.5916    3.1327 Cl  0  0  0  0  0
    7.2761    2.1966   -0.5806 C   0  0  0  0  0
    6.8457    2.6025   -1.6738 O   0  0  0  0  0
    8.8492    2.1447   -0.2808 C   0  0  0  0  0
    9.4879    0.7276   -0.3006 C   0  0  0  0  0
   10.1290    1.0318   -1.6485 C   0  0  0  0  0
    9.6763    2.3876   -1.4904 N   0  0  0  0  0
    9.9386    3.5489   -2.1631 C   0  0  0  0  0
    9.4306    4.6269   -1.8513 O   0  0  0  0  0
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    9.4866    3.3314   -5.3048 C   0  0  0  0  0
    9.1853    2.4081   -6.7006 S   0  0  0  0  0
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   10.7808    0.1349   -7.0530 C   0  0  0  0  0
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   12.0929    0.7444   -4.6616 C   0  0  0  0  0
   11.0511    1.6027   -5.1045 C   0  0  0  0  0
    9.3666    3.0783    0.8189 C   0  0  0  0  0
    7.8324   -0.9784    5.6353 H   0  0  0  0  0
    9.4819   -0.3452    5.5186 H   0  0  0  0  0
    9.1359   -2.0248    5.0146 H   0  0  0  0  0
    6.4981   -0.9984    3.8633 H   0  0  0  0  0
    5.8260   -0.7706    1.6792 H   0  0  0  0  0
    7.5092   -0.6900    1.1692 H   0  0  0  0  0
    7.5693    1.7178    2.0586 H   0  0  0  0  0
    5.8828    1.6070    2.3980 H   0  0  0  0  0
    4.7359    0.4545   -0.0565 H   0  0  0  0  0
    4.8187    1.8202   -1.1391 H   0  0  0  0  0
    4.7981    4.2368    0.3008 H   0  0  0  0  0
    3.1243    5.4879    1.6214 H   0  0  0  0  0
    1.1485    1.7999    2.6326 H   0  0  0  0  0
    2.8111    0.5401    1.3202 H   0  0  0  0  0
    8.7923   -0.1122   -0.3657 H   0  0  0  0  0
   10.2086    0.5272    0.4979 H   0  0  0  0  0
   11.2139    0.9142   -1.6678 H   0  0  0  0  0
    9.6680    0.5235   -2.4996 H   0  0  0  0  0
   11.8741    2.9677   -2.8567 H   0  0  0  0  0
   11.3065    4.4915   -3.4935 H   0  0  0  0  0
    8.9031    4.2242   -5.1170 H   0  0  0  0  0
   10.2760   -0.0965   -7.9869 H   0  0  0  0  0
   12.0870   -1.5726   -7.1491 H   0  0  0  0  0
   13.2450   -1.0404   -5.0298 H   0  0  0  0  0
   12.6261    0.9600   -3.7397 H   0  0  0  0  0
   10.4489    3.2398    0.7340 H   0  0  0  0  0
    9.2197    2.6755    1.8215 H   0  0  0  0  0
    8.8780    4.0564    0.7690 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  4  1  0  0  0
  2  3  2  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  5  6  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  6  7  1  0  0  0
  6 41  1  0  0  0
  6 42  1  0  0  0
  7 16  1  0  0  0
  7  8  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 10  2  0  0  0
  9 14  1  0  0  0
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 28 29  2  0  0  0
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 34 62  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353476

>  <PubChem CID>
118719609

>  <Formula>
C26H28ClN3O3S

>  <Molecular Weight>
498.038000

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

>  <XlogP>
3.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC(=O)NCCN(CC1=CC=C(C=C1)Cl)C(=O)C2(CCN2C(=O)CC3=CSC4=CC=CC=C43)C

>  <Isomeric SMILES>
CC(=O)NCCN(CC1=CC=C(C=C1)Cl)C(=O)C2(CCN2C(=O)CC3=CSC4=CC=CC=C43)C

>  <InChI Std. ID>
InChI=1S/C26H28ClN3O3S/c1-18(31)28-12-14-29(16-19-7-9-21(27)10-8-19)25(33)26(2)11-13-30(26)24(32)15-20-17-34-23-6-4-3-5-22(20)23/h3-10,17H,11-16H2,1-2H3,(H,28,31)

>  <InChI Key>
LGZNBHBKQBAGHZ-UHFFFAOYSA-N

