
 CHEMBL185668

 72 76  0  0  0  0  0  0  0  0999 V2000
    5.6551   -0.6792   -0.4478 C   0  0  0  0  0
    5.4559    0.0494    0.8674 C   0  0  0  0  0
    5.4958    1.4862    0.6910 N   0  0  0  0  0
    5.3148    2.3302    1.7693 C   0  0  0  0  0
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   12.4818    9.3370   -0.8107 N   0  0  0  0  0
   13.6954    9.7477   -1.4998 C   0  0  0  0  0
   12.6736    8.5437    0.3941 C   0  0  0  0  0
    5.5974   -1.7619   -0.3001 H   0  0  0  0  0
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    4.4885   -0.2149    1.3085 H   0  0  0  0  0
    5.9460    1.8538   -0.1364 H   0  0  0  0  0
    6.1786    4.1902    3.5020 H   0  0  0  0  0
    6.5407    6.6004    3.0959 H   0  0  0  0  0
    5.1549    6.1221   -0.9598 H   0  0  0  0  0
    4.7680    3.7289   -0.5512 H   0  0  0  0  0
    6.3951   10.6422    0.2774 H   0  0  0  0  0
    5.4201   10.9111    1.7103 H   0  0  0  0  0
    4.5582   12.0842   -0.3373 H   0  0  0  0  0
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    3.5921    8.1441   -1.3354 H   0  0  0  0  0
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    3.5476    8.9379    2.3149 H   0  0  0  0  0
    3.5119    7.5562    1.2293 H   0  0  0  0  0
    1.8545   11.5376   -1.1536 H   0  0  0  0  0
    2.2835   12.7482    0.0493 H   0  0  0  0  0
    1.0599   11.3475    2.8313 H   0  0  0  0  0
   -2.6114   11.2499    1.0232 H   0  0  0  0  0
   -0.8383   11.5916   -1.0644 H   0  0  0  0  0
    6.9934    7.9162   -1.7872 H   0  0  0  0  0
    9.1646    8.6435   -2.6922 H   0  0  0  0  0
   10.4237    9.7871    1.2711 H   0  0  0  0  0
    8.2846    8.9832    2.1857 H   0  0  0  0  0
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   14.2125    8.8473   -1.8473 H   0  0  0  0  0
   14.3365   10.2908   -0.7999 H   0  0  0  0  0
   12.5725    9.2007    1.2628 H   0  0  0  0  0
   13.6788    8.1108    0.4054 H   0  0  0  0  0
   11.9446    7.7321    0.4453 H   0  0  0  0  0
  1  2  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL185668

>  <PubChem CID>
44395682

>  <Formula>
C31H35N3O3

>  <Molecular Weight>
497.639000

>  <IUPAC Name>
4-[[4-(dimethylcarbamoyl)phenyl]-[8-(furan-3-ylmethyl)-8-azabicyclo[3.2.1]octan-3-ylidene]methyl]-N-ethylbenzamide

>  <XlogP>
4.7

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CCNC(=O)C1=CC=C(C=C1)C(=C2CC3CCC(C2)N3CC4=COC=C4)C5=CC=C(C=C5)C(=O)N(C)C

>  <Isomeric SMILES>
CCNC(=O)C1=CC=C(C=C1)C(=C2CC3CCC(C2)N3CC4=COC=C4)C5=CC=C(C=C5)C(=O)N(C)C

>  <InChI Std. ID>
InChI=1S/C31H35N3O3/c1-4-32-30(35)24-9-5-22(6-10-24)29(23-7-11-25(12-8-23)31(36)33(2)3)26-17-27-13-14-28(18-26)34(27)19-21-15-16-37-20-21/h5-12,15-16,20,27-28H,4,13-14,17-19H2,1-3H3,(H,32,35)

>  <InChI Key>
BCWRWAIVCSKANG-UHFFFAOYSA-N

