
 CHEMBL3353497

 49 52  0  0  0  0  0  0  0  0999 V2000
    2.3481    1.3650    2.1117 C   0  0  0  0  0
    3.1412    0.1990    1.4981 C   0  0  0  0  0
    4.3435   -0.1460    2.4209 C   0  0  0  0  0
    3.6637   -1.4504    2.8017 C   0  0  0  0  0
    2.5790   -1.1005    1.8861 N   0  0  0  0  0
    1.3170   -1.6687    1.9433 C   0  0  0  0  0
    1.1840   -2.7111    2.5904 O   0  0  0  0  0
    0.2045   -1.0272    1.2613 C   0  0  0  0  0
    0.1428   -0.2220    0.1446 C   0  0  0  0  0
   -1.1757    0.2657   -0.1487 C   0  0  0  0  0
   -1.6267    1.1589   -1.1487 C   0  0  0  0  0
   -2.9811    1.4897   -1.2415 C   0  0  0  0  0
   -3.9007    0.9359   -0.3603 C   0  0  0  0  0
   -3.4831    0.0496    0.6347 C   0  0  0  0  0
   -2.1153   -0.2678    0.7335 C   0  0  0  0  0
   -1.3739   -1.3045    1.8822 S   0  0  0  0  0
    3.5784    0.4919   -0.0048 C   0  0  0  0  0
    3.8524    1.6592   -0.3391 O   0  0  0  0  0
    3.6890   -0.5263   -0.9731 N   0  0  0  0  0
    3.5222   -1.9484   -0.7127 C   0  0  0  0  0
    4.2010   -0.1658   -2.2994 C   0  0  0  0  0
    3.3003   -0.5879   -3.4404 C   0  0  0  0  0
    3.7396   -1.5325   -4.3820 C   0  0  0  0  0
    2.9311   -1.8838   -5.4659 C   0  0  0  0  0
    1.6795   -1.2929   -5.6158 C   0  0  0  0  0
    1.2262   -0.3583   -4.6871 C   0  0  0  0  0
    2.0347   -0.0051   -3.6036 C   0  0  0  0  0
    0.6943   -1.7103   -6.9628 Cl  0  0  0  0  0
    1.9600    1.1239    3.1083 H   0  0  0  0  0
    1.5047    1.6605    1.4810 H   0  0  0  0  0
    2.9869    2.2500    2.2147 H   0  0  0  0  0
    4.5106    0.5332    3.2644 H   0  0  0  0  0
    5.3002   -0.2804    1.9051 H   0  0  0  0  0
    4.1980   -2.3582    2.5130 H   0  0  0  0  0
    3.3476   -1.5146    3.8472 H   0  0  0  0  0
    1.0016    0.0536   -0.4506 H   0  0  0  0  0
   -0.9176    1.6015   -1.8432 H   0  0  0  0  0
   -3.3169    2.1855   -2.0080 H   0  0  0  0  0
   -4.9536    1.1939   -0.4410 H   0  0  0  0  0
   -4.2030   -0.3826    1.3253 H   0  0  0  0  0
    2.4597   -2.1683   -0.5934 H   0  0  0  0  0
    4.0832   -2.2339    0.1773 H   0  0  0  0  0
    3.9063   -2.5461   -1.5435 H   0  0  0  0  0
    5.1876   -0.6368   -2.3943 H   0  0  0  0  0
    4.3752    0.9113   -2.3954 H   0  0  0  0  0
    4.7199   -1.9940   -4.2849 H   0  0  0  0  0
    3.2878   -2.6098   -6.1922 H   0  0  0  0  0
    0.2506    0.1064   -4.8078 H   0  0  0  0  0
    1.6829    0.7412   -2.8950 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  5  1  0  0  0
  2  3  1  0  0  0
  2 17  1  0  0  0
  3  4  1  0  0  0
  3 32  1  0  0  0
  3 33  1  0  0  0
  4  5  1  0  0  0
  4 34  1  0  0  0
  4 35  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8 16  1  0  0  0
  8  9  2  0  0  0
  9 10  1  0  0  0
  9 36  1  0  0  0
 10 15  1  0  0  0
 10 11  2  0  0  0
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 12 13  2  0  0  0
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 15 16  1  0  0  0
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 17 18  2  0  0  0
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 26 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353497

>  <PubChem CID>
118719616

>  <Formula>
C22H21ClN2O2S

>  <Molecular Weight>
412.932000

>  <IUPAC Name>
1-(1-benzothiophene-2-carbonyl)-N-[(4-chlorophenyl)methyl]-N,2-dimethylazetidine-2-carboxamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(CCN1C(=O)C2=CC3=CC=CC=C3S2)C(=O)N(C)CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1(CCN1C(=O)C2=CC3=CC=CC=C3S2)C(=O)N(C)CC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C22H21ClN2O2S/c1-22(21(27)24(2)14-15-7-9-17(23)10-8-15)11-12-25(22)20(26)19-13-16-5-3-4-6-18(16)28-19/h3-10,13H,11-12,14H2,1-2H3

>  <InChI Key>
HVMAQSLARBTRND-UHFFFAOYSA-N

