
 CHEMBL185906

 53 56  0  0  0  0  0  0  0  0999 V2000
    2.3085   -1.0886    0.2093 C   0  0  0  0  0
    3.7888   -0.7875    0.0701 C   0  0  0  0  0
    4.0008    0.6161   -0.2197 N   0  0  0  0  0
    4.7434    1.4348    0.6043 C   0  0  0  0  0
    5.2855    1.0599    1.6369 O   0  0  0  0  0
    4.8972    2.8456    0.1554 C   0  0  0  0  0
    6.0646    3.5327    0.5073 C   0  0  0  0  0
    6.2507    4.8546    0.0979 C   0  0  0  0  0
    5.2665    5.5077   -0.6593 C   0  0  0  0  0
    4.0887    4.8261   -0.9905 C   0  0  0  0  0
    3.9020    3.5022   -0.5813 C   0  0  0  0  0
    5.4808    6.9009   -1.0953 C   0  0  0  0  0
    5.1322    7.9492   -0.3064 C   0  0  0  0  0
    5.5095    9.3853   -0.6806 C   0  0  0  0  0
    4.9449   10.4946    0.2411 C   0  0  0  0  0
    3.4412   10.6792    0.0262 C   0  0  0  0  0
    2.7974    9.6898    0.9865 C   0  0  0  0  0
    3.9724    9.0591    1.7382 C   0  0  0  0  0
    4.4676    7.7615    1.0573 C   0  0  0  0  0
    5.0757   10.0356    1.6378 N   0  0  0  0  0
    5.0054   11.1333    2.6074 C   0  0  0  0  0
    5.2288   10.6279    3.9988 C   0  0  0  0  0
    4.6934   11.1583    5.1568 C   0  0  0  0  0
    5.0763   10.4438    6.2447 O   0  0  0  0  0
    5.8787    9.4456    5.7978 C   0  0  0  0  0
    6.0231    9.5234    4.4337 C   0  0  0  0  0
    6.1484    7.0882   -2.3475 C   0  0  0  0  0
    6.6860    7.2501   -3.3664 N   0  0  0  0  0
    2.1510   -2.1520    0.4127 H   0  0  0  0  0
    1.7686   -0.8306   -0.7080 H   0  0  0  0  0
    1.8675   -0.5111    1.0285 H   0  0  0  0  0
    4.2115   -1.3559   -0.7645 H   0  0  0  0  0
    4.3183   -1.0791    0.9823 H   0  0  0  0  0
    3.7279    0.9496   -1.1337 H   0  0  0  0  0
    6.8340    3.0359    1.0962 H   0  0  0  0  0
    7.1687    5.3702    0.3757 H   0  0  0  0  0
    3.3073    5.3235   -1.5618 H   0  0  0  0  0
    2.9659    3.0056   -0.8220 H   0  0  0  0  0
    5.1977    9.5962   -1.7116 H   0  0  0  0  0
    6.6052    9.4566   -0.6480 H   0  0  0  0  0
    5.4912   11.4239    0.0414 H   0  0  0  0  0
    3.1376   11.6989    0.2931 H   0  0  0  0  0
    3.1289   10.5046   -1.0083 H   0  0  0  0  0
    2.1416   10.2295    1.6801 H   0  0  0  0  0
    2.1859    8.9513    0.4581 H   0  0  0  0  0
    3.6838    8.8110    2.7653 H   0  0  0  0  0
    5.2015    7.2939    1.7275 H   0  0  0  0  0
    3.6170    7.0746    0.9692 H   0  0  0  0  0
    4.0554   11.6778    2.5544 H   0  0  0  0  0
    5.8052   11.8535    2.3916 H   0  0  0  0  0
    4.0438   11.9981    5.3605 H   0  0  0  0  0
    6.2598    8.7754    6.5555 H   0  0  0  0  0
    6.6032    8.8538    3.8133 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  1  0  0  0
  2  3  1  0  0  0
  2 32  1  0  0  0
  2 33  1  0  0  0
  3  4  1  0  0  0
  3 34  1  0  0  0
  4  6  1  0  0  0
  4  5  2  0  0  0
  6  7  2  0  0  0
  6 11  1  0  0  0
  7  8  1  0  0  0
  7 35  1  0  0  0
  8  9  2  0  0  0
  8 36  1  0  0  0
  9 10  1  0  0  0
  9 12  1  0  0  0
 10 11  2  0  0  0
 10 37  1  0  0  0
 11 38  1  0  0  0
 12 27  1  0  0  0
 12 13  2  0  0  0
 13 19  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 39  1  0  0  0
 14 40  1  0  0  0
 15 16  1  0  0  0
 15 20  1  0  0  0
 15 41  1  0  0  0
 16 17  1  0  0  0
 16 42  1  0  0  0
 16 43  1  0  0  0
 17 18  1  0  0  0
 17 44  1  0  0  0
 17 45  1  0  0  0
 18 19  1  0  0  0
 18 20  1  0  0  0
 18 46  1  0  0  0
 19 47  1  0  0  0
 19 48  1  0  0  0
 20 21  1  0  0  0
 21 22  1  0  0  0
 21 49  1  0  0  0
 21 50  1  0  0  0
 22 23  2  0  0  0
 22 26  1  0  0  0
 23 24  1  0  0  0
 23 51  1  0  0  0
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 26 53  1  0  0  0
 27 28  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL185906

>  <PubChem CID>
11474313

>  <Formula>
C23H25N3O2

>  <Molecular Weight>
375.472000

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

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

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

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

>  <InChI Std. ID>
InChI=1S/C23H25N3O2/c1-2-25-23(27)18-5-3-17(4-6-18)22(13-24)19-11-20-7-8-21(12-19)26(20)14-16-9-10-28-15-16/h3-6,9-10,15,20-21H,2,7-8,11-12,14H2,1H3,(H,25,27)

>  <InChI Key>
BKCDCSOAOQZEDS-UHFFFAOYSA-N

