
 CHEMBL3352998

 49 52  0  0  0  0  0  0  0  0999 V2000
    6.9217    2.9565    1.7330 C   0  0  0  0  0
    6.4783    1.6779    1.0295 C   0  0  0  0  0
    7.5144    0.5274    1.1464 C   0  0  0  0  0
    6.3895   -0.3724    1.6651 C   0  0  0  0  0
    5.6376    0.8405    1.9122 N   0  0  0  0  0
    4.3898    1.0696    2.4214 C   0  0  0  0  0
    3.8304    2.1597    2.2717 O   0  0  0  0  0
    3.6843   -0.0987    3.0846 C   0  0  0  0  0
    4.0364   -0.2688    4.5356 C   0  0  0  0  0
    4.9755   -1.1722    4.9946 C   0  0  0  0  0
    5.1225   -1.1878    6.6879 S   0  0  0  0  0
    3.8871   -0.0085    6.8762 C   0  0  0  0  0
    3.3880    0.4940    8.0947 C   0  0  0  0  0
    2.3717    1.4488    8.0687 C   0  0  0  0  0
    1.8695    1.9046    6.8591 C   0  0  0  0  0
    2.3714    1.4062    5.6511 C   0  0  0  0  0
    3.3948    0.4227    5.6393 C   0  0  0  0  0
    5.9420    1.9455   -0.4455 C   0  0  0  0  0
    6.6654    2.1167   -1.4312 O   0  0  0  0  0
    4.5683    1.9875   -0.5538 N   0  0  0  0  0
    3.9133    2.3706   -1.7829 C   0  0  0  0  0
    2.4069    2.3154   -1.6754 C   0  0  0  0  0
    1.6452    1.7987   -2.7354 C   0  0  0  0  0
    0.2489    1.7689   -2.6617 C   0  0  0  0  0
   -0.3969    2.2551   -1.5276 C   0  0  0  0  0
    0.3394    2.7870   -0.4740 C   0  0  0  0  0
    1.7326    2.8327   -0.5557 C   0  0  0  0  0
   -2.1138    2.2097   -1.4314 Cl  0  0  0  0  0
    7.2376    2.7681    2.7653 H   0  0  0  0  0
    6.1112    3.6927    1.7608 H   0  0  0  0  0
    7.7666    3.4130    1.2056 H   0  0  0  0  0
    8.3176    0.6975    1.8735 H   0  0  0  0  0
    7.9685    0.1917    0.2092 H   0  0  0  0  0
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    6.6481   -0.9448    2.5557 H   0  0  0  0  0
    3.8966   -1.0172    2.5262 H   0  0  0  0  0
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    5.5866   -1.8470    4.4124 H   0  0  0  0  0
    3.7825    0.1372    9.0422 H   0  0  0  0  0
    1.9744    1.8362    9.0040 H   0  0  0  0  0
    1.0795    2.6518    6.8477 H   0  0  0  0  0
    1.9627    1.7808    4.7153 H   0  0  0  0  0
    4.0567    2.0844    0.3170 H   0  0  0  0  0
    4.2710    1.6937   -2.5686 H   0  0  0  0  0
    4.2279    3.3859   -2.0479 H   0  0  0  0  0
    2.1333    1.4188   -3.6311 H   0  0  0  0  0
   -0.3270    1.3689   -3.4921 H   0  0  0  0  0
   -0.1589    3.1751    0.4101 H   0  0  0  0  0
    2.2834    3.2802    0.2699 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
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  2 18  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
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  4 35  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
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  9 10  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3352998

>  <PubChem CID>
70556487

>  <Formula>
C22H21ClN2O2S

>  <Molecular Weight>
412.932000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1(CCN1C(=O)CC2=CSC3=CC=CC=C32)C(=O)NCC4=CC=C(C=C4)Cl

>  <Isomeric SMILES>
CC1(CCN1C(=O)CC2=CSC3=CC=CC=C32)C(=O)NCC4=CC=C(C=C4)Cl

>  <InChI Std. ID>
InChI=1S/C22H21ClN2O2S/c1-22(21(27)24-13-15-6-8-17(23)9-7-15)10-11-25(22)20(26)12-16-14-28-19-5-3-2-4-18(16)19/h2-9,14H,10-13H2,1H3,(H,24,27)

>  <InChI Key>
ACRYAMZGHWMSRM-UHFFFAOYSA-N

