
 CHEMBL3353490

 56 59  0  0  0  0  0  0  0  0999 V2000
    6.5002    3.0638    0.9197 C   0  0  0  0  0
    5.6690    2.0201    1.6724 C   0  0  0  0  0
    6.0966    1.7758    3.1447 C   0  0  0  0  0
    4.8069    2.4430    3.6272 C   0  0  0  0  0
    4.5001    2.7172    2.2467 N   0  0  0  0  0
    3.4534    3.3185    1.6076 C   0  0  0  0  0
    3.4043    3.4249    0.3827 O   0  0  0  0  0
    2.3689    3.8965    2.5012 C   0  0  0  0  0
    1.2776    2.9500    2.9506 C   0  0  0  0  0
    0.2608    3.4532    3.7763 C   0  0  0  0  0
   -0.7771    2.6305    4.2125 C   0  0  0  0  0
   -0.8111    1.2874    3.8352 C   0  0  0  0  0
    0.1941    0.7526    3.0199 C   0  0  0  0  0
    1.2260    1.5979    2.5774 C   0  0  0  0  0
    0.1826   -0.6561    2.6172 C   0  0  0  0  0
   -0.3024   -1.6585    3.4381 C   0  0  0  0  0
   -0.1803   -3.2153    2.7353 S   0  0  0  0  0
    0.5440   -2.5796    1.3264 C   0  0  0  0  0
    0.6849   -1.2110    1.3919 C   0  0  0  0  0
    5.2802    0.7014    0.8539 C   0  0  0  0  0
    4.1075    0.3016    0.7750 O   0  0  0  0  0
    6.2960   -0.0595    0.2484 N   0  0  0  0  0
    7.7126    0.2538    0.3094 C   0  0  0  0  0
    5.9052   -1.1622   -0.6340 C   0  0  0  0  0
    6.0199   -0.8411   -2.1102 C   0  0  0  0  0
    5.5963    0.3924   -2.6299 C   0  0  0  0  0
    5.6634    0.6499   -4.0017 C   0  0  0  0  0
    6.1325   -0.3330   -4.8685 C   0  0  0  0  0
    6.5345   -1.5718   -4.3756 C   0  0  0  0  0
    6.4762   -1.8256   -3.0024 C   0  0  0  0  0
    6.2023   -0.0222   -6.5594 Cl  0  0  0  0  0
    6.4392    4.0507    1.3954 H   0  0  0  0  0
    6.1541    3.1718   -0.1135 H   0  0  0  0  0
    7.5618    2.8090    0.9006 H   0  0  0  0  0
    7.0154    2.2853    3.4543 H   0  0  0  0  0
    6.1787    0.7212    3.4324 H   0  0  0  0  0
    4.0912    1.7749    4.1126 H   0  0  0  0  0
    4.9570    3.3439    4.2276 H   0  0  0  0  0
    1.9064    4.7218    1.9444 H   0  0  0  0  0
    2.8422    4.3443    3.3834 H   0  0  0  0  0
    0.2659    4.4992    4.0767 H   0  0  0  0  0
   -1.5649    3.0368    4.8415 H   0  0  0  0  0
   -1.6419    0.6736    4.1736 H   0  0  0  0  0
    2.0013    1.1846    1.9353 H   0  0  0  0  0
   -0.7199   -1.5684    4.4311 H   0  0  0  0  0
    0.8378   -3.2344    0.5178 H   0  0  0  0  0
    1.1317   -0.6321    0.5910 H   0  0  0  0  0
    7.9549    0.9619   -0.4876 H   0  0  0  0  0
    8.3054   -0.6556    0.1744 H   0  0  0  0  0
    7.9694    0.6796    1.2811 H   0  0  0  0  0
    4.8774   -1.4847   -0.4364 H   0  0  0  0  0
    6.5505   -2.0129   -0.3813 H   0  0  0  0  0
    5.1954    1.1617   -1.9718 H   0  0  0  0  0
    5.3342    1.6127   -4.3835 H   0  0  0  0  0
    6.8833   -2.3462   -5.0536 H   0  0  0  0  0
    6.7773   -2.8049   -2.6357 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 20  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 10  2  0  0  0
  9 14  1  0  0  0
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 10 41  1  0  0  0
 11 12  2  0  0  0
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 15 16  2  0  0  0
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 16 17  1  0  0  0
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 18 19  2  0  0  0
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 19 47  1  0  0  0
 20 22  1  0  0  0
 20 21  2  0  0  0
 22 24  1  0  0  0
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 30 56  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353490

>  <PubChem CID>
118719610

>  <Formula>
C25H25ClN2O2S

>  <Molecular Weight>
452.997000

>  <IUPAC Name>
N-[(4-chlorophenyl)methyl]-N,2-dimethyl-1-[2-(3-thiophen-3-ylphenyl)acetyl]azetidine-2-carboxamide

>  <XlogP>
4.6

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(CCN1C(=O)CC2=CC=CC(=C2)C3=CSC=C3)C(=O)N(C)CC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1(CCN1C(=O)CC2=CC=CC(=C2)C3=CSC=C3)C(=O)N(C)CC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C25H25ClN2O2S/c1-25(24(30)27(2)16-18-6-8-22(26)9-7-18)11-12-28(25)23(29)15-19-4-3-5-20(14-19)21-10-13-31-17-21/h3-10,13-14,17H,11-12,15-16H2,1-2H3

>  <InChI Key>
BIJJHCROKDEVOL-UHFFFAOYSA-N

