
 CHEMBL401331

 53 57  0  0  0  0  0  0  0  0999 V2000
    9.6023   -6.4774    1.2651 C   0  0  0  0  0
    8.5896   -5.3259    1.1239 C   0  0  0  0  0
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    8.1530   -0.5853    0.2607 C   0  0  0  0  0
    8.9150   -1.6627    0.5468 N   0  0  0  0  0
    8.6793    0.6908    0.4630 N   0  0  0  0  0
   10.0684    0.9181    0.9001 C   0  0  0  0  0
   10.3702    0.3229    2.2964 C   0  0  0  0  0
   11.8112    0.6582    2.7224 C   0  0  0  0  0
   11.9694    2.1828    2.8135 C   0  0  0  0  0
   11.6841    2.8204    1.4452 C   0  0  0  0  0
   10.2537    2.4627    1.0077 C   0  0  0  0  0
   12.6789    2.2700    0.4126 C   0  0  0  0  0
   12.5267    0.7454    0.3015 C   0  0  0  0  0
   12.7938    0.1046    1.6746 C   0  0  0  0  0
   11.0927    0.4078   -0.1429 C   0  0  0  0  0
    6.0417    0.3709   -0.5956 C   0  0  0  0  0
    5.3518    1.2710   -0.8369 N   0  0  0  0  0
    6.6719   -4.5222   -0.3635 C   0  0  0  0  0
    5.5711   -4.7053   -0.8759 O   0  0  0  0  0
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    7.8767   -5.1521    2.4812 C   0  0  0  0  0
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   10.3417   -6.2591    2.0443 H   0  0  0  0  0
    9.9921   -4.2378   -0.1395 H   0  0  0  0  0
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    5.3762   -2.1942   -0.8981 H   0  0  0  0  0
    8.0219    1.2706    0.9806 H   0  0  0  0  0
   10.2588   -0.7654    2.3102 H   0  0  0  0  0
    9.6587    0.7113    3.0366 H   0  0  0  0  0
   12.0202    0.2063    3.6985 H   0  0  0  0  0
   11.2821    2.5864    3.5670 H   0  0  0  0  0
   12.9854    2.4350    3.1414 H   0  0  0  0  0
   11.7888    3.9087    1.5163 H   0  0  0  0  0
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   10.0318    2.9384    0.0428 H   0  0  0  0  0
   13.7047    2.5241    0.7068 H   0  0  0  0  0
   12.5028    2.7372   -0.5640 H   0  0  0  0  0
   13.2406    0.3569   -0.4335 H   0  0  0  0  0
   12.6925   -0.9856    1.6047 H   0  0  0  0  0
   13.8254    0.3090    1.9865 H   0  0  0  0  0
   10.8900    0.8570   -1.1243 H   0  0  0  0  0
   11.0198   -0.6756   -0.2842 H   0  0  0  0  0
    6.9439   -6.5104    0.3443 H   0  0  0  0  0
    8.0964   -5.9894   -0.8963 H   0  0  0  0  0
    7.1232   -4.3586    2.4606 H   0  0  0  0  0
    8.5940   -4.9027    3.2715 H   0  0  0  0  0
    7.3675   -6.0766    2.7767 H   0  0  0  0  0
  1  2  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  2 25  1  0  0  0
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  3  4  1  0  0  0
  3 30  1  0  0  0
  3 31  1  0  0  0
  4  5  2  0  0  0
  4  9  1  0  0  0
  5 23  1  0  0  0
  5  6  1  0  0  0
  6  7  2  0  0  0
  6 32  1  0  0  0
  7  8  1  0  0  0
  7 21  1  0  0  0
  8  9  2  0  0  0
  8 10  1  0  0  0
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 10 33  1  0  0  0
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M  END

>  <Chemical Name>
CHEMBL401331

>  <PubChem CID>
24777695

>  <Formula>
C22H27N3O

>  <Molecular Weight>
349.478000

>  <IUPAC Name>
2-(1-adamantylamino)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

>  <XlogP>
5.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1(CC2=C(C=C(C(=N2)NC34CC5CC(C3)CC(C5)C4)C#N)C(=O)C1)C

>  <Isomeric SMILES>
CC1(CC2=C(C=C(C(=N2)NC34CC5CC(C3)CC(C5)C4)C#N)C(=O)C1)C

>  <InChI Std. ID>
InChI=1S/C22H27N3O/c1-21(2)10-18-17(19(26)11-21)6-16(12-23)20(24-18)25-22-7-13-3-14(8-22)5-15(4-13)9-22/h6,13-15H,3-5,7-11H2,1-2H3,(H,24,25)

>  <InChI Key>
BCRACZUFBDFMQN-UHFFFAOYSA-N

