
 CHEMBL3353525

 64 66  0  0  0  0  0  0  0  0999 V2000
    3.8531    0.1311    2.9006 C   0  0  0  0  0
    3.5424   -1.3332    3.0018 C   0  0  0  0  0
    3.3832   -1.9337    4.2568 C   0  0  0  0  0
    3.0901   -3.2970    4.3649 C   0  0  0  0  0
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    3.1977   -3.4979    1.9347 C   0  0  0  0  0
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    3.1097   -4.3564    0.6952 C   0  0  0  0  0
    4.3931   -4.4234   -0.1151 C   0  0  0  0  0
    4.7496   -3.4739   -0.8184 O   0  0  0  0  0
    5.1291   -5.5768   -0.0783 N   0  0  0  0  0
    6.4708   -5.7765   -0.6075 C   0  0  0  0  0
    6.4055   -7.1973   -0.0378 C   0  0  0  0  0
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    5.5449   -6.4761    2.1879 C   0  0  0  0  0
    3.8375   -7.7179    0.6882 C   0  0  0  0  0
    3.3587   -8.1524    1.7537 O   0  0  0  0  0
    3.1346   -7.9966   -0.5051 N   0  0  0  0  0
    1.7449   -8.4672   -0.3564 C   0  0  0  0  0
    0.7767   -7.2951   -0.1740 C   0  0  0  0  0
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   -1.5829   -6.5833    0.1030 C   0  0  0  0  0
   -1.9629   -6.1595    1.1804 O   0  0  0  0  0
   -1.9314   -5.9698   -1.0441 O   0  0  0  0  0
    3.5991   -7.7579   -1.8761 C   0  0  0  0  0
    3.7347   -9.0414   -2.6785 C   0  0  0  0  0
    2.7274   -9.4347   -3.5758 C   0  0  0  0  0
    2.8329  -10.6374   -4.2787 C   0  0  0  0  0
    3.9481  -11.4555   -4.1225 C   0  0  0  0  0
    4.9600  -11.0735   -3.2465 C   0  0  0  0  0
    4.8472   -9.8830   -2.5231 C   0  0  0  0  0
    1.5643  -11.1205   -5.3366 Cl  0  0  0  0  0
    2.9636   -3.9404    5.7143 C   0  0  0  0  0
    3.4814    0.5460    1.9579 H   0  0  0  0  0
    4.9339    0.2909    2.9575 H   0  0  0  0  0
    3.3688    0.6872    3.7107 H   0  0  0  0  0
    3.4823   -1.3325    5.1586 H   0  0  0  0  0
    2.7388   -5.1226    3.2853 H   0  0  0  0  0
    3.6231   -1.6667    0.8720 H   0  0  0  0  0
    2.3229   -3.9603    0.0404 H   0  0  0  0  0
    2.7836   -5.3607    0.9636 H   0  0  0  0  0
    7.2126   -5.1200   -0.1436 H   0  0  0  0  0
    6.5312   -5.7120   -1.6963 H   0  0  0  0  0
    6.2849   -7.9709   -0.7928 H   0  0  0  0  0
    7.2741   -7.4797    0.5683 H   0  0  0  0  0
    6.3579   -5.7433    2.2411 H   0  0  0  0  0
    5.8871   -7.3866    2.6944 H   0  0  0  0  0
    4.7081   -6.0860    2.7655 H   0  0  0  0  0
    1.6723   -9.1389    0.5068 H   0  0  0  0  0
    1.4562   -9.0617   -1.2268 H   0  0  0  0  0
    0.9046   -6.5720   -0.9892 H   0  0  0  0  0
    1.0155   -6.7568    0.7507 H   0  0  0  0  0
   -0.8333   -8.4710    0.6922 H   0  0  0  0  0
   -0.9649   -8.2636   -1.0496 H   0  0  0  0  0
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    4.5547   -7.2427   -1.9012 H   0  0  0  0  0
    2.8835   -7.0822   -2.3600 H   0  0  0  0  0
    1.8454   -8.8139   -3.7135 H   0  0  0  0  0
    4.0320  -12.3895   -4.6711 H   0  0  0  0  0
    5.8346  -11.7073   -3.1162 H   0  0  0  0  0
    5.6442   -9.6325   -1.8317 H   0  0  0  0  0
    2.4190   -4.8883    5.6531 H   0  0  0  0  0
    2.4150   -3.2907    6.4036 H   0  0  0  0  0
    3.9587   -4.1388    6.1254 H   0  0  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 37  1  0  0  0
  4  5  2  0  0  0
  4 33  1  0  0  0
  5  6  1  0  0  0
  5 38  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 39  1  0  0  0
  8  9  1  0  0  0
  8 40  1  0  0  0
  8 41  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 14  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 42  1  0  0  0
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 14 16  1  0  0  0
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 16 18  1  0  0  0
 16 17  2  0  0  0
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 21 22  1  0  0  0
 21 53  1  0  0  0
 21 54  1  0  0  0
 22 24  1  0  0  0
 22 23  2  0  0  0
 24 55  1  0  0  0
 25 26  1  0  0  0
 25 56  1  0  0  0
 25 57  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 58  1  0  0  0
 28 29  2  0  0  0
 28 32  1  0  0  0
 29 30  1  0  0  0
 29 59  1  0  0  0
 30 31  2  0  0  0
 30 60  1  0  0  0
 31 61  1  0  0  0
 33 62  1  0  0  0
 33 63  1  0  0  0
 33 64  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353525

>  <PubChem CID>
70557757

>  <Formula>
C26H31ClN2O4

>  <Molecular Weight>
470.994000

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

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C26H31ClN2O4/c1-18-12-19(2)14-21(13-18)16-23(30)29-11-9-26(29,3)25(33)28(10-5-8-24(31)32)17-20-6-4-7-22(27)15-20/h4,6-7,12-15H,5,8-11,16-17H2,1-3H3,(H,31,32)

>  <InChI Key>
DSLFANYCHLWMNL-UHFFFAOYSA-N

