
 CHEMBL3353467

 67 69  0  0  0  0  0  0  0  0999 V2000
    3.0873    0.3489    3.3489 C   0  0  0  0  0
    3.2507   -1.1413    3.4074 C   0  0  0  0  0
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    4.1669  -13.7807   -1.8528 Cl  0  0  0  0  0
    3.9554   -3.8374    6.0071 C   0  0  0  0  0
    2.4373    0.6391    2.5167 H   0  0  0  0  0
    4.0615    0.8301    3.2239 H   0  0  0  0  0
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    3.6193   -1.1722    5.5330 H   0  0  0  0  0
    3.5797   -5.0022    3.6029 H   0  0  0  0  0
    2.9864   -1.4239    1.2828 H   0  0  0  0  0
    2.2165   -3.8868    0.5494 H   0  0  0  0  0
    3.0408   -5.1893    1.3372 H   0  0  0  0  0
    7.0649   -4.2413   -0.7643 H   0  0  0  0  0
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    7.7001   -6.5039   -0.0404 H   0  0  0  0  0
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    5.5667   -5.4445    2.7336 H   0  0  0  0  0
    2.0657   -7.4689    1.6451 H   0  0  0  0  0
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    0.8227   -7.8043   -1.1301 H   0  0  0  0  0
    0.9730   -6.2532   -0.3262 H   0  0  0  0  0
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    3.0191   -4.1741    6.4614 H   0  0  0  0  0
    4.4642   -3.1613    6.7022 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  4 34  1  0  0  0
  5  6  1  0  0  0
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  6  7  2  0  0  0
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  7 40  1  0  0  0
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  8 41  1  0  0  0
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  9 10  2  0  0  0
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 34 65  1  0  0  0
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 34 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353467

>  <PubChem CID>
70559096

>  <Formula>
C27H33ClN2O4

>  <Molecular Weight>
485.021000

>  <IUPAC Name>
methyl 4-[(4-chlorophenyl)methyl-[1-[2-(3,5-dimethylphenyl)acetyl]-2-methylazetidine-2-carbonyl]amino]butanoate

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=CC(=CC(=C1)CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)OC)CC3=CC=C(C=C3)Cl)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)CC(=O)N2CCC2(C)C(=O)N(CCCC(=O)OC)CC3=CC=C(C=C3)Cl)C

>  <InChI Std. ID>
InChI=1S/C27H33ClN2O4/c1-19-14-20(2)16-22(15-19)17-24(31)30-13-11-27(30,3)26(33)29(12-5-6-25(32)34-4)18-21-7-9-23(28)10-8-21/h7-10,14-16H,5-6,11-13,17-18H2,1-4H3

>  <InChI Key>
DKAAOUNPDWBHMQ-UHFFFAOYSA-N

