
 CHEMBL2382410

 57 60  0  0  0  0  0  0  0  0999 V2000
    4.8051    1.9817   -3.9166 C   0  0  0  0  0
    4.9732    0.6118   -3.2542 C   0  0  0  0  0
    3.6209   -0.0191   -2.9013 C   0  0  0  0  0
    5.7070   -0.3300   -4.2206 C   0  0  0  0  0
    5.8672    0.7358   -2.1195 O   0  0  0  0  0
    5.4745    1.3323   -0.9678 C   0  0  0  0  0
    4.3438    1.7300   -0.7262 O   0  0  0  0  0
    6.5222    1.4489   -0.0872 N   0  0  0  0  0
    6.4025    2.2285    1.1329 C   0  0  0  0  0
    7.6567    1.7947    1.9069 C   0  0  0  0  0
    8.6613    1.3752    0.8155 C   0  0  0  0  0
    7.9099    1.5973   -0.5037 C   0  0  0  0  0
    8.1197    3.0538   -1.0186 C   0  0  0  0  0
    7.6914    4.0431   -0.0031 N   0  0  0  0  0
    6.4659    3.7386    0.7713 C   0  0  0  0  0
    7.8126    5.3700   -0.4008 C   0  0  0  0  0
    8.7495    5.6894   -1.3110 N   0  0  0  0  0
    8.8636    6.9866   -1.6743 C   0  0  0  0  0
    8.0671    7.9924   -1.1851 C   0  0  0  0  0
    7.1520    7.5729   -0.2502 C   0  0  0  0  0
    7.0107    6.2934    0.1544 N   0  0  0  0  0
    8.0924    9.3140   -1.4915 O   0  0  0  0  0
    8.7905    9.6780   -2.6853 C   0  0  0  0  0
    8.6820   11.1724   -2.9175 C   0  0  0  0  0
    9.5987   11.8475   -3.7425 C   0  0  0  0  0
    9.4479   13.2176   -3.9212 C   0  0  0  0  0
    8.4579   13.9499   -3.3610 N   0  0  0  0  0
    7.5717   13.2840   -2.5929 C   0  0  0  0  0
    7.6366   11.9197   -2.3526 C   0  0  0  0  0
   10.6707   11.1764   -4.4086 C   0  0  0  0  0
   11.5268   10.5995   -4.9401 N   0  0  0  0  0
    5.7817    2.4217   -4.1506 H   0  0  0  0  0
    4.2993    2.6880   -3.2501 H   0  0  0  0  0
    4.2253    1.9118   -4.8428 H   0  0  0  0  0
    2.9719    0.6756   -2.3594 H   0  0  0  0  0
    3.7529   -0.9010   -2.2653 H   0  0  0  0  0
    3.0749   -0.3166   -3.8036 H   0  0  0  0  0
    6.7002    0.0605   -4.4712 H   0  0  0  0  0
    5.1476   -0.4780   -5.1501 H   0  0  0  0  0
    5.8695   -1.3098   -3.7553 H   0  0  0  0  0
    5.4751    1.9977    1.6666 H   0  0  0  0  0
    7.4303    0.9246    2.5347 H   0  0  0  0  0
    8.0523    2.5791    2.5598 H   0  0  0  0  0
    9.6009    1.9341    0.8732 H   0  0  0  0  0
    8.9008    0.3122    0.9381 H   0  0  0  0  0
    8.1898    0.8727   -1.2742 H   0  0  0  0  0
    9.1817    3.1852   -1.2598 H   0  0  0  0  0
    7.5369    3.1963   -1.9385 H   0  0  0  0  0
    6.4522    4.3179    1.7031 H   0  0  0  0  0
    5.5780    4.0076    0.1846 H   0  0  0  0  0
    9.6602    7.1644   -2.3881 H   0  0  0  0  0
    6.4696    8.2766    0.2173 H   0  0  0  0  0
    8.3517    9.1592   -3.5469 H   0  0  0  0  0
    9.8467    9.4101   -2.5710 H   0  0  0  0  0
   10.1360   13.7906   -4.5401 H   0  0  0  0  0
    6.7812   13.8919   -2.1602 H   0  0  0  0  0
    6.8800   11.4560   -1.7259 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  5  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 35  1  0  0  0
  3 36  1  0  0  0
  3 37  1  0  0  0
  4 38  1  0  0  0
  4 39  1  0  0  0
  4 40  1  0  0  0
  5  6  1  0  0  0
  6  8  1  0  0  0
  6  7  2  0  0  0
  8  9  1  0  0  0
  8 12  1  0  0  0
  9 15  1  0  0  0
  9 10  1  0  0  0
  9 41  1  0  0  0
 10 11  1  0  0  0
 10 42  1  0  0  0
 10 43  1  0  0  0
 11 12  1  0  0  0
 11 44  1  0  0  0
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 12 13  1  0  0  0
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 13 14  1  0  0  0
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 15 50  1  0  0  0
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 24 29  1  0  0  0
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 29 57  1  0  0  0
 30 31  3  0  0  0
M  END

>  <Chemical Name>
CHEMBL2382410

>  <PubChem CID>
73350444

>  <Formula>
C22H26N6O3

>  <Molecular Weight>
422.489000

>  <IUPAC Name>
tert-butyl 3-[5-[(3-cyanopyridin-4-yl)methoxy]pyrimidin-2-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate

>  <XlogP>
2.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CC(C)(C)OC(=O)N1C2CCC1CN(C2)C3=NC=C(C=N3)OCC4=C(C=NC=C4)C#N

>  <Isomeric SMILES>
CC(C)(C)OC(=O)N1C2CCC1CN(C2)C3=NC=C(C=N3)OCC4=C(C=NC=C4)C#N

>  <InChI Std. ID>
InChI=1S/C22H26N6O3/c1-22(2,3)31-21(29)28-17-4-5-18(28)13-27(12-17)20-25-10-19(11-26-20)30-14-15-6-7-24-9-16(15)8-23/h6-7,9-11,17-18H,4-5,12-14H2,1-3H3

>  <InChI Key>
HWNIBXURQQWAOI-UHFFFAOYSA-N

