
 CHEMBL3091993

 56 59  0  0  0  0  0  0  0  0999 V2000
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    3.6283   -2.3104   -0.1262 H   0  0  0  0  0
    5.0846   -0.5967   -0.9945 H   0  0  0  0  0
    5.2868   -2.5425   -2.5113 H   0  0  0  0  0
    3.9051   -1.9910   -3.4565 H   0  0  0  0  0
    6.5915   -0.5731   -3.1284 H   0  0  0  0  0
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    4.2271    0.4117   -4.7846 H   0  0  0  0  0
    5.7691    1.2244   -4.5401 H   0  0  0  0  0
    3.9094    2.2152   -3.1712 H   0  0  0  0  0
    5.2503    1.6427   -2.1793 H   0  0  0  0  0
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    1.0557    1.4327   -2.8594 H   0  0  0  0  0
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    0.9107    4.7457   -1.1790 H   0  0  0  0  0
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    3.0545    0.6181    4.2755 H   0  0  0  0  0
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  1 32  1  0  0  0
  2 10  1  0  0  0
  2  3  1  0  0  0
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  3  4  1  0  0  0
  3 33  1  0  0  0
  3 34  1  0  0  0
  4  9  1  0  0  0
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  6  7  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL3091993

>  <PubChem CID>
72547556

>  <Formula>
C24H27FN2O2

>  <Molecular Weight>
394.490000

>  <IUPAC Name>
[(1R,3aS,7aS)-1-[(E)-2-[5-(3-fluorophenyl)pyridin-2-yl]ethenyl]-2-methyl-1,3,3a,4,5,6,7,7a-octahydroinden-2-yl] carbamate

>  <XlogP>
5.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(CC2CCCCC2C1C=CC3=NC=C(C=C3)C4=CC(=CC=C4)F)OC(=O)N

>  <Isomeric SMILES>
CC1(C[C@@H]2CCCC[C@@H]2[C@H]1/C=C/C3=NC=C(C=C3)C4=CC(=CC=C4)F)OC(=O)N

>  <InChI Std. ID>
InChI=1S/C24H27FN2O2/c1-24(29-23(26)28)14-17-5-2-3-8-21(17)22(24)12-11-20-10-9-18(15-27-20)16-6-4-7-19(25)13-16/h4,6-7,9-13,15,17,21-22H,2-3,5,8,14H2,1H3,(H2,26,28)/b12-11+/t17-,21-,22+,24?/m0/s1

>  <InChI Key>
BUPBXZWQINIBSW-QKASLZCDSA-N

