
 CHEMBL3353524

 67 69  0  0  0  0  0  0  0  0999 V2000
    2.6313    0.2138    3.5911 C   0  0  0  0  0
    2.6378   -1.2742    3.3996 C   0  0  0  0  0
    2.2494   -2.1163    4.4494 C   0  0  0  0  0
    2.1805   -3.5013    4.2671 C   0  0  0  0  0
    2.5117   -4.0414    3.0193 C   0  0  0  0  0
    2.9075   -3.2198    1.9551 C   0  0  0  0  0
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    3.2149   -3.8184    0.6056 C   0  0  0  0  0
    4.6835   -3.8274    0.2260 C   0  0  0  0  0
    5.2585   -2.7808   -0.0887 O   0  0  0  0  0
    5.3401   -5.0301    0.1534 N   0  0  0  0  0
    6.7611   -5.2104   -0.1179 C   0  0  0  0  0
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    5.1767   -6.3635    0.7660 C   0  0  0  0  0
    5.4910   -6.3048    2.2844 C   0  0  0  0  0
    3.7957   -7.1076    0.5343 C   0  0  0  0  0
    3.0180   -7.2101    1.5073 O   0  0  0  0  0
    3.3312   -7.6160   -0.6951 N   0  0  0  0  0
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    0.9616   -6.9698   -1.0965 C   0  0  0  0  0
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    5.8100  -11.0754   -2.0192 C   0  0  0  0  0
    5.4841   -9.7553   -1.6942 C   0  0  0  0  0
    5.4244  -13.2110   -3.2966 C   0  0  0  0  0
    6.6364  -13.3234   -3.9066 F   0  0  0  0  0
    5.4943  -13.9907   -2.1816 F   0  0  0  0  0
    4.5310  -13.8228   -4.1228 F   0  0  0  0  0
    1.8078   -4.4048    5.4049 C   0  0  0  0  0
    3.2823    0.7106    2.8647 H   0  0  0  0  0
    2.9952    0.4770    4.5903 H   0  0  0  0  0
    1.6141    0.5998    3.4711 H   0  0  0  0  0
    1.9899   -1.6874    5.4153 H   0  0  0  0  0
    2.4436   -5.1185    2.8762 H   0  0  0  0  0
    3.2558   -1.1832    1.3328 H   0  0  0  0  0
    2.6902   -3.2374   -0.1650 H   0  0  0  0  0
    2.7843   -4.8146    0.5276 H   0  0  0  0  0
    7.4064   -4.7476    0.6342 H   0  0  0  0  0
    7.0639   -4.9000   -1.1205 H   0  0  0  0  0
    6.4883   -7.2215   -0.9052 H   0  0  0  0  0
    7.2588   -7.2353    0.6603 H   0  0  0  0  0
    6.4435   -5.8103    2.5082 H   0  0  0  0  0
    5.5503   -7.3206    2.6928 H   0  0  0  0  0
    4.7151   -5.7687    2.8365 H   0  0  0  0  0
    1.6600   -8.5111    0.2478 H   0  0  0  0  0
    1.8428   -8.9173   -1.4397 H   0  0  0  0  0
    1.1735   -6.6136   -2.1122 H   0  0  0  0  0
    1.1081   -6.1063   -0.4372 H   0  0  0  0  0
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   -2.2696   -5.6741   -2.9612 H   0  0  0  0  0
    4.9048   -7.0052   -1.9797 H   0  0  0  0  0
    3.3779   -7.2574   -2.7391 H   0  0  0  0  0
    2.8677   -9.3192   -3.8218 H   0  0  0  0  0
    3.4144  -11.6484   -4.3643 H   0  0  0  0  0
    6.6377  -11.5619   -1.5044 H   0  0  0  0  0
    6.0590   -9.2727   -0.9126 H   0  0  0  0  0
    1.3276   -5.3183    5.0391 H   0  0  0  0  0
    1.0994   -3.9126    6.0793 H   0  0  0  0  0
    2.7036   -4.6802    5.9705 H   0  0  0  0  0
  1  2  1  0  0  0
  1 37  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  3 40  1  0  0  0
  4  5  2  0  0  0
  4 36  1  0  0  0
  5  6  1  0  0  0
  5 41  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  7 42  1  0  0  0
  8  9  1  0  0  0
  8 43  1  0  0  0
  8 44  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
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 26 27  2  0  0  0
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 32 35  1  0  0  0
 32 34  1  0  0  0
 32 33  1  0  0  0
 36 65  1  0  0  0
 36 66  1  0  0  0
 36 67  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353524

>  <PubChem CID>
70559021

>  <Formula>
C27H31F3N2O4

>  <Molecular Weight>
504.550000

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

>  <XlogP>
4.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

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

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

>  <InChI Std. ID>
InChI=1S/C27H31F3N2O4/c1-18-13-19(2)15-21(14-18)16-23(33)32-12-10-26(32,3)25(36)31(11-4-5-24(34)35)17-20-6-8-22(9-7-20)27(28,29)30/h6-9,13-15H,4-5,10-12,16-17H2,1-3H3,(H,34,35)

>  <InChI Key>
IISRXBZYWKGMAS-UHFFFAOYSA-N

