
 CHEMBL3706689

 55 58  0  0  0  0  0  0  0  0999 V2000
    1.5912    0.1346   -0.5563 C   0  0  0  0  0
    2.8040   -0.5575    0.0570 C   0  0  0  0  0
    3.4399    0.4222    1.1110 C   0  0  0  0  0
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    1.7147   -2.5171    1.3302 C   0  0  0  0  0
    1.1541   -3.0091    0.3525 O   0  0  0  0  0
    1.6904   -3.1085    2.7342 C   0  0  0  0  0
    0.9070   -4.3687    2.8608 C   0  0  0  0  0
   -0.4168   -4.4909    3.2371 C   0  0  0  0  0
   -0.7907   -5.7940    3.2964 O   0  0  0  0  0
    0.2963   -6.5344    2.9488 C   0  0  0  0  0
    0.3398   -7.9253    2.8867 C   0  0  0  0  0
    1.5606   -8.4954    2.5118 C   0  0  0  0  0
    2.6699   -7.6980    2.2191 C   0  0  0  0  0
    2.5946   -6.2995    2.2923 C   0  0  0  0  0
    1.3751   -5.7046    2.6664 C   0  0  0  0  0
    3.9119   -1.2651   -0.8537 C   0  0  0  0  0
    5.0312   -1.4956   -0.3485 O   0  0  0  0  0
    3.7288   -1.6233   -2.1979 N   0  0  0  0  0
    4.9295   -1.8850   -3.0034 C   0  0  0  0  0
    5.0373   -3.3143   -3.4873 C   0  0  0  0  0
    5.1070   -3.5970   -4.8605 C   0  0  0  0  0
    5.2283   -4.9148   -5.3076 C   0  0  0  0  0
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    5.2214   -5.6922   -3.0184 C   0  0  0  0  0
    5.1003   -4.3735   -2.5707 C   0  0  0  0  0
    5.4427   -7.5786   -4.9369 Cl  0  0  0  0  0
    2.4514   -1.6939   -2.9140 C   0  0  0  0  0
    2.1940   -0.4473   -3.7538 C   0  0  0  0  0
    2.8620    0.5743   -3.7900 O   0  0  0  0  0
    1.0882   -0.5632   -4.5192 O   0  0  0  0  0
    1.0311    0.7093    0.1929 H   0  0  0  0  0
    0.8613   -0.5658   -0.9649 H   0  0  0  0  0
    1.8924    0.8448   -1.3299 H   0  0  0  0  0
    2.8353    1.2966    1.3832 H   0  0  0  0  0
    4.4526    0.7767    0.8941 H   0  0  0  0  0
    4.2727   -1.2978    2.2674 H   0  0  0  0  0
    2.9502   -0.4251    3.1102 H   0  0  0  0  0
    1.2691   -2.3552    3.4122 H   0  0  0  0  0
    2.7241   -3.2928    3.0502 H   0  0  0  0  0
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    1.6452   -9.5780    2.4455 H   0  0  0  0  0
    3.6070   -8.1676    1.9275 H   0  0  0  0  0
    3.4637   -5.6924    2.0588 H   0  0  0  0  0
    5.8482   -1.6389   -2.4585 H   0  0  0  0  0
    4.9064   -1.1971   -3.8572 H   0  0  0  0  0
    5.0717   -2.7932   -5.5934 H   0  0  0  0  0
    5.2821   -5.1210   -6.3734 H   0  0  0  0  0
    5.2682   -6.5031   -2.2972 H   0  0  0  0  0
    5.0588   -4.1732   -1.5013 H   0  0  0  0  0
    1.6366   -1.8652   -2.2133 H   0  0  0  0  0
    2.4764   -2.5560   -3.5871 H   0  0  0  0  0
    1.0403    0.2863   -5.0056 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 18  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  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
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 20 29  1  0  0  0
 20 21  1  0  0  0
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 32 55  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3706689

>  <PubChem CID>
89894269

>  <Formula>
C24H23ClN2O5

>  <Molecular Weight>
454.907000

>  <IUPAC Name>
2-[[1-[2-(1-benzofuran-3-yl)acetyl]-2-methylazetidine-2-carbonyl]-[(4-chlorophenyl)methyl]amino]acetic acid

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1(CCN1C(=O)CC2=COC3=CC=CC=C32)C(=O)N(CC4=CC=C(C=C4)Cl)CC(=O)O

>  <Isomeric SMILES>
CC1(CCN1C(=O)CC2=COC3=CC=CC=C32)C(=O)N(CC4=CC=C(C=C4)Cl)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C24H23ClN2O5/c1-24(23(31)26(14-22(29)30)13-16-6-8-18(25)9-7-16)10-11-27(24)21(28)12-17-15-32-20-5-3-2-4-19(17)20/h2-9,15H,10-14H2,1H3,(H,29,30)

>  <InChI Key>
IQRXHRLXJWKWSZ-UHFFFAOYSA-N

