
 CHEMBL3353505

 54 57  0  0  0  0  0  0  0  0999 V2000
    1.6826    0.4450   -0.6482 C   0  0  0  0  0
    2.9409   -0.1834   -0.0463 C   0  0  0  0  0
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    1.7423   -2.4880    2.8283 C   0  0  0  0  0
    0.6283   -3.4053    3.1869 C   0  0  0  0  0
   -0.1418   -3.1269    4.2517 N   0  0  0  0  0
   -1.0097   -4.1981    4.3813 O   0  0  0  0  0
   -0.7496   -5.1148    3.4128 C   0  0  0  0  0
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    0.2839   -4.6582    2.6145 C   0  0  0  0  0
    3.7809   -1.0485   -1.0869 C   0  0  0  0  0
    3.8089   -2.2872   -1.0203 O   0  0  0  0  0
    4.5110   -0.3914   -2.0993 N   0  0  0  0  0
    5.1425   -1.2289   -3.1304 C   0  0  0  0  0
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    4.2462   -0.6053   -6.7904 C   0  0  0  0  0
    4.9550   -0.6309   -5.5865 C   0  0  0  0  0
    2.0890   -1.1062   -8.3329 Cl  0  0  0  0  0
    4.5598    1.0660   -2.3033 C   0  0  0  0  0
    5.9520    1.7058   -2.3850 C   0  0  0  0  0
    7.0171    1.1099   -2.3765 O   0  0  0  0  0
    5.9008    3.0592   -2.4714 O   0  0  0  0  0
    1.0425    0.8903    0.1220 H   0  0  0  0  0
    1.0896   -0.3023   -1.1873 H   0  0  0  0  0
    1.9229    1.2379   -1.3611 H   0  0  0  0  0
    3.2519    1.6473    1.2233 H   0  0  0  0  0
    4.7826    0.9770    0.6190 H   0  0  0  0  0
    4.5465   -1.0790    1.9814 H   0  0  0  0  0
    3.4419   -0.0664    2.9735 H   0  0  0  0  0
    1.7718   -1.6617    3.5496 H   0  0  0  0  0
    2.6922   -3.0306    2.9068 H   0  0  0  0  0
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    0.3981   -7.3233    0.5078 H   0  0  0  0  0
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    5.2181   -2.2735   -2.8087 H   0  0  0  0  0
    6.1748   -0.9015   -3.2805 H   0  0  0  0  0
    2.6246   -2.1789   -3.6352 H   0  0  0  0  0
    1.3737   -2.1174   -5.7600 H   0  0  0  0  0
    4.7049   -0.1777   -7.6784 H   0  0  0  0  0
    5.9631   -0.2205   -5.5564 H   0  0  0  0  0
    4.0510    1.5753   -1.4869 H   0  0  0  0  0
    4.0211    1.2935   -3.2288 H   0  0  0  0  0
    5.0053    3.4479   -2.4759 H   0  0  0  0  0
  1  2  1  0  0  0
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  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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M  END

>  <Chemical Name>
CHEMBL3353505

>  <PubChem CID>
70556743

>  <Formula>
C23H22ClN3O5

>  <Molecular Weight>
455.895000

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

>  <XlogP>
2.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC1(CCN1C(=O)CC2=NOC3=CC=CC=C32)C(=O)N(CC4=CC=C(C=C4)Cl)CC(=O)O

>  <Isomeric SMILES>
CC1(CCN1C(=O)CC2=NOC3=CC=CC=C32)C(=O)N(CC4=CC=C(C=C4)Cl)CC(=O)O

>  <InChI Std. ID>
InChI=1S/C23H22ClN3O5/c1-23(22(31)26(14-21(29)30)13-15-6-8-16(24)9-7-15)10-11-27(23)20(28)12-18-17-4-2-3-5-19(17)32-25-18/h2-9H,10-14H2,1H3,(H,29,30)

>  <InChI Key>
CXBWWDHJWPDCRK-UHFFFAOYSA-N

