
 CHEMBL3353536

 64 67  0  0  0  0  0  0  0  0999 V2000
    1.8046    0.8191    1.4391 C   0  0  0  0  0
    1.5061    0.1287    0.1010 C   0  0  0  0  0
    0.4197   -0.9844    0.1487 C   0  0  0  0  0
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    2.7769   -0.2081   -0.8220 C   0  0  0  0  0
    2.8768    0.2317   -1.9795 O   0  0  0  0  0
    3.7752   -1.0912   -0.3447 N   0  0  0  0  0
    4.9620   -1.2977   -1.1903 C   0  0  0  0  0
    5.9709   -0.1434   -1.1812 C   0  0  0  0  0
    6.7166   -0.0071    0.1434 C   0  0  0  0  0
    7.9017    0.9182    0.0764 C   0  0  0  0  0
    8.9089    0.8203    0.7594 O   0  0  0  0  0
    7.7394    1.9645   -0.7495 O   0  0  0  0  0
    3.7731   -1.6510    1.0045 C   0  0  0  0  0
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    4.8090   -3.5782    2.2405 C   0  0  0  0  0
    4.9783   -4.9447    2.4693 C   0  0  0  0  0
    4.4170   -5.8860    1.5964 C   0  0  0  0  0
    3.6974   -5.4311    0.4810 C   0  0  0  0  0
    3.5214   -4.0641    0.2564 C   0  0  0  0  0
    4.5579   -7.3664    1.8505 C   0  0  0  0  0
    3.3516   -7.9929    1.9449 F   0  0  0  0  0
    5.2354   -8.0046    0.8569 F   0  0  0  0  0
    5.2193   -7.6609    3.0048 F   0  0  0  0  0
    0.9338    1.3724    1.8126 H   0  0  0  0  0
    2.6334    1.5272    1.3389 H   0  0  0  0  0
    2.0573    0.1137    2.2334 H   0  0  0  0  0
   -0.0212   -1.1596    1.1362 H   0  0  0  0  0
    0.7197   -1.9525   -0.2681 H   0  0  0  0  0
   -0.4900   -0.5019   -1.8297 H   0  0  0  0  0
   -1.4630    0.0444   -0.4232 H   0  0  0  0  0
   -1.1285    2.0213   -2.3184 H   0  0  0  0  0
   -0.4379    3.6297   -2.2528 H   0  0  0  0  0
   -3.6515    1.9830   -1.1850 H   0  0  0  0  0
   -4.4191    5.2524    2.2496 H   0  0  0  0  0
   -2.6647    6.8397    3.0802 H   0  0  0  0  0
   -0.3744    6.7633    2.1532 H   0  0  0  0  0
    0.2272    5.1384    0.3797 H   0  0  0  0  0
    4.6119   -1.4325   -2.2218 H   0  0  0  0  0
    5.4607   -2.2335   -0.9195 H   0  0  0  0  0
    5.4728    0.8015   -1.4269 H   0  0  0  0  0
    6.7003   -0.3251   -1.9816 H   0  0  0  0  0
    7.0941   -0.9899    0.4497 H   0  0  0  0  0
    6.0523    0.3729    0.9248 H   0  0  0  0  0
    8.5523    2.4993   -0.6337 H   0  0  0  0  0
    2.7874   -1.5501    1.4504 H   0  0  0  0  0
    4.4701   -1.0563    1.6026 H   0  0  0  0  0
    5.2299   -2.8701    2.9530 H   0  0  0  0  0
    5.5347   -5.2703    3.3477 H   0  0  0  0  0
    3.2512   -6.1462   -0.2090 H   0  0  0  0  0
    2.9331   -3.7369   -0.5992 H   0  0  0  0  0
  1  2  1  0  0  0
  1 38  1  0  0  0
  1 39  1  0  0  0
  1 40  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 41  1  0  0  0
  3 42  1  0  0  0
  4  5  1  0  0  0
  4 43  1  0  0  0
  4 44  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 45  1  0  0  0
  8 46  1  0  0  0
  9 17  1  0  0  0
  9 10  2  0  0  0
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 24 25  2  0  0  0
 26 58  1  0  0  0
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 27 60  1  0  0  0
 28 29  2  0  0  0
 28 33  1  0  0  0
 29 30  1  0  0  0
 29 61  1  0  0  0
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 31 32  1  0  0  0
 31 34  1  0  0  0
 32 33  2  0  0  0
 32 63  1  0  0  0
 33 64  1  0  0  0
 34 37  1  0  0  0
 34 36  1  0  0  0
 34 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3353536

>  <PubChem CID>
89894353

>  <Formula>
C27H27F3N2O5

>  <Molecular Weight>
516.517000

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

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
8

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

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

>  <InChI Std. ID>
InChI=1S/C27H27F3N2O5/c1-26(12-14-32(26)23(33)15-19-17-37-22-6-3-2-5-21(19)22)25(36)31(13-4-7-24(34)35)16-18-8-10-20(11-9-18)27(28,29)30/h2-3,5-6,8-11,17H,4,7,12-16H2,1H3,(H,34,35)

>  <InChI Key>
ITTCCZXQCJVCAG-UHFFFAOYSA-N

