
 CHEMBL3353512

 55 58  0  0  0  0  0  0  0  0999 V2000
    4.6968    5.8678    1.6134 C   0  0  0  0  0
    4.8098    4.4921    2.2704 C   0  0  0  0  0
    5.1313    4.6250    3.7884 C   0  0  0  0  0
    3.6966    4.2227    4.1266 C   0  0  0  0  0
    3.4543    4.0677    2.7082 N   0  0  0  0  0
    2.2895    4.0550    1.9765 C   0  0  0  0  0
    2.2666    4.3341    0.7806 O   0  0  0  0  0
    1.0659    3.7017    2.6954 C   0  0  0  0  0
    0.9713    2.5982    3.5219 C   0  0  0  0  0
   -0.5892    2.3792    4.1626 S   0  0  0  0  0
   -1.2052    3.7520    3.3301 C   0  0  0  0  0
   -2.5337    4.2243    3.3554 C   0  0  0  0  0
   -2.8622    5.3690    2.6280 C   0  0  0  0  0
   -1.8932    6.0335    1.8918 C   0  0  0  0  0
   -0.5787    5.5539    1.8589 C   0  0  0  0  0
   -0.2089    4.3878    2.5814 C   0  0  0  0  0
    5.6006    3.2862    1.5708 C   0  0  0  0  0
    5.5737    2.1592    2.1134 O   0  0  0  0  0
    6.2904    3.4040    0.3440 N   0  0  0  0  0
    6.8417    2.1652   -0.2507 C   0  0  0  0  0
    8.2344    1.8306    0.3115 C   0  0  0  0  0
    8.8175    0.5412   -0.2652 C   0  0  0  0  0
    9.2505    0.6867   -1.6999 C   0  0  0  0  0
    9.1484    1.6722   -2.4092 O   0  0  0  0  0
    9.8012   -0.4469   -2.1758 O   0  0  0  0  0
    6.8032    4.6048   -0.2054 C   0  0  0  0  0
    7.5987    5.4667    0.5533 C   0  0  0  0  0
    8.1134    6.6256   -0.0323 C   0  0  0  0  0
    7.8645    6.9201   -1.3721 C   0  0  0  0  0
    7.1042    6.0420   -2.1409 C   0  0  0  0  0
    6.5837    4.8847   -1.5611 C   0  0  0  0  0
    9.0588    7.7080    0.9148 Cl  0  0  0  0  0
    3.9123    6.4758    2.0835 H   0  0  0  0  0
    4.4490    5.7989    0.5510 H   0  0  0  0  0
    5.6118    6.4496    1.7388 H   0  0  0  0  0
    5.4170    5.6250    4.1319 H   0  0  0  0  0
    5.8822    3.9201    4.1655 H   0  0  0  0  0
    3.6069    3.2942    4.6952 H   0  0  0  0  0
    3.0987    5.0135    4.5879 H   0  0  0  0  0
    1.7504    1.8859    3.7603 H   0  0  0  0  0
   -3.2947    3.7026    3.9295 H   0  0  0  0  0
   -3.8851    5.7382    2.6390 H   0  0  0  0  0
   -2.1557    6.9271    1.3302 H   0  0  0  0  0
    0.1649    6.0828    1.2656 H   0  0  0  0  0
    6.8705    2.2608   -1.3402 H   0  0  0  0  0
    6.1548    1.3364   -0.0408 H   0  0  0  0  0
    8.1672    1.7238    1.4011 H   0  0  0  0  0
    8.9249    2.6624    0.1255 H   0  0  0  0  0
    8.0897   -0.2734   -0.1931 H   0  0  0  0  0
    9.7063    0.2705    0.3170 H   0  0  0  0  0
   10.0423   -0.2301   -3.1010 H   0  0  0  0  0
    7.8289    5.2377    1.5897 H   0  0  0  0  0
    8.2629    7.8248   -1.8240 H   0  0  0  0  0
    6.9124    6.2563   -3.1893 H   0  0  0  0  0
    5.9788    4.2169   -2.1713 H   0  0  0  0  0
  1  2  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  1 35  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 36  1  0  0  0
  3 37  1  0  0  0
  4  5  1  0  0  0
  4 38  1  0  0  0
  4 39  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 40  1  0  0  0
 10 11  1  0  0  0
 11 16  1  0  0  0
 11 12  2  0  0  0
 12 13  1  0  0  0
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 13 14  2  0  0  0
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 14 15  1  0  0  0
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 15 16  2  0  0  0
 15 44  1  0  0  0
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 17 18  2  0  0  0
 19 26  1  0  0  0
 19 20  1  0  0  0
 20 21  1  0  0  0
 20 45  1  0  0  0
 20 46  1  0  0  0
 21 22  1  0  0  0
 21 47  1  0  0  0
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 23 24  2  0  0  0
 25 51  1  0  0  0
 26 27  2  0  0  0
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 27 28  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3353512

>  <PubChem CID>
70556905

>  <Formula>
C24H23ClN2O4S

>  <Molecular Weight>
470.968000

>  <IUPAC Name>
4-(N-[1-(1-benzothiophene-3-carbonyl)-2-methylazetidine-2-carbonyl]-3-chloroanilino)butanoic acid

>  <XlogP>
4.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)C4=CC(=CC=C4)Cl

>  <Isomeric SMILES>
CC1(CCN1C(=O)C2=CSC3=CC=CC=C32)C(=O)N(CCCC(=O)O)C4=CC(=CC=C4)Cl

>  <InChI Std. ID>
InChI=1S/C24H23ClN2O4S/c1-24(11-13-27(24)22(30)19-15-32-20-9-3-2-8-18(19)20)23(31)26(12-5-10-21(28)29)17-7-4-6-16(25)14-17/h2-4,6-9,14-15H,5,10-13H2,1H3,(H,28,29)

>  <InChI Key>
LNDXMENNSDMEHD-UHFFFAOYSA-N

