
 CHEMBL82468

 58 60  0  0  0  0  0  0  0  0999 V2000
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    3.1931   -2.7027    0.1954 C   0  0  0  0  0
    3.6225   -2.0696   -0.7647 O   0  0  0  0  0
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    1.7320    1.0623    6.8685 C   0  0  0  0  0
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    2.1951    3.2143    8.1356 C   0  0  0  0  0
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   -1.7072   -0.4818   -1.5830 C   0  0  0  0  0
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    4.6010   -4.2857   -0.0780 H   0  0  0  0  0
    2.6515   -5.8715   -1.5785 H   0  0  0  0  0
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  1  2  1  0  0  0
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  1 30  1  0  0  0
  2  3  1  0  0  0
  2  7  1  0  0  0
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  3  4  1  0  0  0
  3  8  1  0  0  0
  3 31  1  0  0  0
  4  5  1  0  0  0
  4 32  1  0  0  0
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  5  6  1  0  0  0
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  6  7  1  0  0  0
  6  9  1  0  0  0
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  7  8  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL82468

>  <PubChem CID>
44460923

>  <Formula>
C22H31NO4

>  <Molecular Weight>
373.493000

>  <IUPAC Name>
(E)-7-[(1S,3S,4R,5R)-4-[[2-(furan-3-yl)acetyl]amino]-6,6-dimethyl-3-bicyclo[3.1.1]heptanyl]hept-5-enoic acid

>  <XlogP>
3.6

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(C2CC(C(C1C2)NC(=O)CC3=COC=C3)CC=CCCCC(=O)O)C

>  <Isomeric SMILES>
CC1([C@H]2C[C@@H]([C@H]([C@@H]1C2)NC(=O)CC3=COC=C3)C/C=C/CCCC(=O)O)C

>  <InChI Std. ID>
InChI=1S/C22H31NO4/c1-22(2)17-12-16(7-5-3-4-6-8-20(25)26)21(18(22)13-17)23-19(24)11-15-9-10-27-14-15/h3,5,9-10,14,16-18,21H,4,6-8,11-13H2,1-2H3,(H,23,24)(H,25,26)/b5-3+/t16-,17-,18-,21+/m0/s1

>  <InChI Key>
BLQALASUVZIUBI-JBZQRQEZSA-N

