
 CHEMBL180011

 52 56  0  0  0  0  0  0  0  0999 V2000
    3.6997   -0.7778   -0.2067 C   0  0  0  0  0
    4.4482   -0.1854   -1.3915 C   0  0  0  0  0
    5.2666    1.0214   -1.0083 C   0  0  0  0  0
    6.5897    0.9357   -0.5662 C   0  0  0  0  0
    7.3201    2.0275   -0.2244 N   0  0  0  0  0
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    6.9782    5.6506   -0.0140 C   0  0  0  0  0
    5.6744    5.8517   -0.4629 C   0  0  0  0  0
    4.8948    4.7371   -0.7981 C   0  0  0  0  0
    5.4317    3.4357   -0.7274 C   0  0  0  0  0
    4.6900    2.2975   -1.0732 C   0  0  0  0  0
    5.0465    7.2021   -0.5627 C   0  0  0  0  0
    3.8725    7.2912   -0.1993 O   0  0  0  0  0
    5.8284    8.4272   -1.0925 C   0  0  0  0  0
    6.8616    8.0814   -2.1951 C   0  0  0  0  0
    7.5725    9.3492   -2.6992 C   0  0  0  0  0
    8.2739   10.0364   -1.5146 C   0  0  0  0  0
    7.2420   10.4351   -0.4457 C   0  0  0  0  0
    6.5252    9.1734    0.0684 C   0  0  0  0  0
    6.2095   11.3860   -1.0703 C   0  0  0  0  0
    5.4994   10.6900   -2.2420 C   0  0  0  0  0
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    4.8035    9.4181   -1.7277 C   0  0  0  0  0
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    4.3843   -1.0851    0.5902 H   0  0  0  0  0
    3.7285    0.0945   -2.1712 H   0  0  0  0  0
    5.0865   -0.9495   -1.8489 H   0  0  0  0  0
    8.5272    4.2091    0.3901 H   0  0  0  0  0
    7.6114    6.4713    0.2993 H   0  0  0  0  0
    3.8641    4.8833   -1.1191 H   0  0  0  0  0
    3.6573    2.4046   -1.3997 H   0  0  0  0  0
    6.3654    7.5708   -3.0305 H   0  0  0  0  0
    7.6289    7.3934   -1.8293 H   0  0  0  0  0
    8.3134    9.0777   -3.4594 H   0  0  0  0  0
    9.0224    9.3626   -1.0795 H   0  0  0  0  0
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    7.7479   10.9361    0.3873 H   0  0  0  0  0
    7.2550    8.5327    0.5724 H   0  0  0  0  0
    5.7894    9.4493    0.8352 H   0  0  0  0  0
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    5.4761   11.6925   -0.3147 H   0  0  0  0  0
    4.7573   11.3678   -2.6785 H   0  0  0  0  0
    6.0398    9.8273   -4.1595 H   0  0  0  0  0
    7.0345   11.2037   -3.6893 H   0  0  0  0  0
    4.0394    9.7032   -0.9919 H   0  0  0  0  0
    4.2677    8.9280   -2.5516 H   0  0  0  0  0
    6.7720   -1.0582    0.2131 H   0  0  0  0  0
    8.3123   -0.2307   -0.0288 H   0  0  0  0  0
    7.4280   -0.8361   -1.4354 H   0  0  0  0  0
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  2  3  1  0  0  0
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  3  4  2  0  0  0
  3 12  1  0  0  0
  4  5  1  0  0  0
  4 25  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  6 11  1  0  0  0
  7  8  2  0  0  0
  7 31  1  0  0  0
  8  9  1  0  0  0
  8 32  1  0  0  0
  9 10  2  0  0  0
  9 13  1  0  0  0
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 10 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL180011

>  <PubChem CID>
11174991

>  <Formula>
C23H27NO

>  <Molecular Weight>
333.475000

>  <IUPAC Name>
1-adamantyl-(3-ethyl-2-methylquinolin-6-yl)methanone

>  <XlogP>
5.7

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
2

>  <Canonical SMILES>
CCC1=C(N=C2C=CC(=CC2=C1)C(=O)C34CC5CC(C3)CC(C5)C4)C

>  <Isomeric SMILES>
CCC1=C(N=C2C=CC(=CC2=C1)C(=O)C34CC5CC(C3)CC(C5)C4)C

>  <InChI Std. ID>
InChI=1S/C23H27NO/c1-3-18-9-20-10-19(4-5-21(20)24-14(18)2)22(25)23-11-15-6-16(12-23)8-17(7-15)13-23/h4-5,9-10,15-17H,3,6-8,11-13H2,1-2H3

>  <InChI Key>
BGUWZDWGJOBYAF-UHFFFAOYSA-N

