
 CHEMBL307327

 65 68  0  0  0  0  0  0  0  0999 V2000
    5.5212    0.0928    0.6580 C   0  0  0  0  0
    4.8144    1.0663    1.5914 C   0  0  0  0  0
    4.5926    2.3840    0.9847 N   0  0  0  0  0
    3.6549    2.4241   -0.1453 C   0  0  0  0  0
    4.2826    2.8126   -1.4746 C   0  0  0  0  0
    5.3198    3.4601    1.5167 C   0  0  0  0  0
    6.1422    3.3153    2.4218 O   0  0  0  0  0
    5.1748    4.8451    0.9863 C   0  0  0  0  0
    3.9438    5.4556    0.7269 C   0  0  0  0  0
    3.8932    6.7639    0.2280 C   0  0  0  0  0
    5.0685    7.5072    0.0581 C   0  0  0  0  0
    6.2972    6.9167    0.3751 C   0  0  0  0  0
    6.3499    5.5961    0.8298 C   0  0  0  0  0
    5.0203    8.9159   -0.4089 C   0  0  0  0  0
    4.6875    9.9061    0.4652 C   0  0  0  0  0
    4.6883   11.3921    0.0832 C   0  0  0  0  0
    3.7816   12.2882    0.9645 C   0  0  0  0  0
    2.3108   11.8655    0.8686 C   0  0  0  0  0
    2.1324   10.8465    1.9907 C   0  0  0  0  0
    3.5189   10.7427    2.6340 C   0  0  0  0  0
    4.3796    9.6533    1.9474 C   0  0  0  0  0
    4.1560   12.0466    2.3710 N   0  0  0  0  0
    3.7054   13.0980    3.2753 C   0  0  0  0  0
    5.4830    9.2757   -1.7749 C   0  0  0  0  0
    4.5863    9.3044   -2.8537 C   0  0  0  0  0
    5.0329    9.6650   -4.1284 C   0  0  0  0  0
    6.3823    9.9738   -4.3248 C   0  0  0  0  0
    7.2812    9.9420   -3.2603 C   0  0  0  0  0
    6.8310    9.5996   -1.9875 C   0  0  0  0  0
    4.2648    9.7557   -5.2572 O   0  0  0  0  0
    2.8655    9.5649   -5.0996 C   0  0  0  0  0
    5.7167   -0.8515    1.1758 H   0  0  0  0  0
    6.4748    0.5008    0.3092 H   0  0  0  0  0
    4.9118   -0.1344   -0.2224 H   0  0  0  0  0
    5.4027    1.1534    2.5109 H   0  0  0  0  0
    3.8365    0.6680    1.8856 H   0  0  0  0  0
    2.8160    3.0767    0.1012 H   0  0  0  0  0
    3.2121    1.4267   -0.2553 H   0  0  0  0  0
    4.4605    3.8883   -1.5437 H   0  0  0  0  0
    3.6069    2.5476   -2.2946 H   0  0  0  0  0
    5.2365    2.3017   -1.6341 H   0  0  0  0  0
    3.0119    4.9425    0.9306 H   0  0  0  0  0
    2.9289    7.2159    0.0084 H   0  0  0  0  0
    7.2212    7.4828    0.2871 H   0  0  0  0  0
    7.3138    5.1575    1.0829 H   0  0  0  0  0
    4.3716   11.5280   -0.9573 H   0  0  0  0  0
    5.7199   11.7600    0.1628 H   0  0  0  0  0
    3.9223   13.3326    0.6629 H   0  0  0  0  0
    1.6497   12.7225    1.0449 H   0  0  0  0  0
    2.0512   11.4434   -0.1078 H   0  0  0  0  0
    1.3992   11.2231    2.7143 H   0  0  0  0  0
    1.7619    9.8870    1.6156 H   0  0  0  0  0
    3.4521   10.5124    3.7037 H   0  0  0  0  0
    5.3392    9.5865    2.4773 H   0  0  0  0  0
    3.8654    8.6983    2.0915 H   0  0  0  0  0
    4.2031   14.0419    3.0273 H   0  0  0  0  0
    3.9929   12.8540    4.3040 H   0  0  0  0  0
    2.6246   13.2690    3.2564 H   0  0  0  0  0
    3.5485    9.0499   -2.6689 H   0  0  0  0  0
    6.7329   10.2479   -5.3168 H   0  0  0  0  0
    8.3270   10.1879   -3.4224 H   0  0  0  0  0
    7.5348    9.5898   -1.1583 H   0  0  0  0  0
    2.3931    9.7489   -6.0694 H   0  0  0  0  0
    2.4438   10.2793   -4.3847 H   0  0  0  0  0
    2.6425    8.5335   -4.8087 H   0  0  0  0  0
  1  2  1  0  0  0
  1 32  1  0  0  0
  1 33  1  0  0  0
  1 34  1  0  0  0
  2  3  1  0  0  0
  2 35  1  0  0  0
  2 36  1  0  0  0
  3  6  1  0  0  0
  3  4  1  0  0  0
  4  5  1  0  0  0
  4 37  1  0  0  0
  4 38  1  0  0  0
  5 39  1  0  0  0
  5 40  1  0  0  0
  5 41  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  2  0  0  0
  8 13  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
 10 11  2  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 14  1  0  0  0
 12 13  2  0  0  0
 12 44  1  0  0  0
 13 45  1  0  0  0
 14 24  1  0  0  0
 14 15  2  0  0  0
 15 21  1  0  0  0
 15 16  1  0  0  0
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 16 47  1  0  0  0
 17 18  1  0  0  0
 17 22  1  0  0  0
 17 48  1  0  0  0
 18 19  1  0  0  0
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 19 20  1  0  0  0
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 19 52  1  0  0  0
 20 21  1  0  0  0
 20 22  1  0  0  0
 20 53  1  0  0  0
 21 54  1  0  0  0
 21 55  1  0  0  0
 22 23  1  0  0  0
 23 56  1  0  0  0
 23 57  1  0  0  0
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 24 25  2  0  0  0
 24 29  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 26 27  2  0  0  0
 26 30  1  0  0  0
 27 28  1  0  0  0
 27 60  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 62  1  0  0  0
 30 31  1  0  0  0
 31 63  1  0  0  0
 31 64  1  0  0  0
 31 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL307327

>  <PubChem CID>
44306987

>  <Formula>
C27H34N2O2

>  <Molecular Weight>
418.581000

>  <IUPAC Name>
N,N-diethyl-4-[(3-methoxyphenyl)-(8-methyl-8-azabicyclo[3.2.1]octan-3-ylidene)methyl]benzamide

>  <XlogP>
5.2

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CCN(CC)C(=O)C1=CC=C(C=C1)C(=C2CC3CCC(C2)N3C)C4=CC(=CC=C4)OC

>  <Isomeric SMILES>
CCN(CC)C(=O)C1=CC=C(C=C1)C(=C2CC3CCC(C2)N3C)C4=CC(=CC=C4)OC

>  <InChI Std. ID>
InChI=1S/C27H34N2O2/c1-5-29(6-2)27(30)20-12-10-19(11-13-20)26(21-8-7-9-25(18-21)31-4)22-16-23-14-15-24(17-22)28(23)3/h7-13,18,23-24H,5-6,14-17H2,1-4H3

>  <InChI Key>
ABBSYOBLSNKXQO-UHFFFAOYSA-N

