
 CHEMBL2426667

 65 70  0  0  0  0  0  0  0  0999 V2000
    8.9576   -6.2274    4.6104 C   0  0  0  0  0
    8.3997   -5.6238    3.3616 C   0  0  0  0  0
    8.8346   -6.0295    2.1052 C   0  0  0  0  0
    8.4036   -5.4959    0.9376 N   0  0  0  0  0
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    6.6909   -1.5595    0.0705 O   0  0  0  0  0
    8.6809   -2.1032   -0.9300 N   0  0  0  0  0
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   11.4105   -1.6823   -0.1664 C   0  0  0  0  0
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    9.6953   -3.0558   -1.3894 C   0  0  0  0  0
   12.6571   -1.6858    0.7429 C   0  0  0  0  0
   13.4932   -1.1896   -0.3682 N   0  0  0  0  0
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   14.0666    0.1212   -0.0160 C   0  0  0  0  0
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   16.0934    0.5525   -1.4047 C   0  0  0  0  0
   16.4757    0.2237    0.0003 C   0  0  0  0  0
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   17.9450   -0.3081    1.8487 C   0  0  0  0  0
   17.7604    0.1048    0.5155 C   0  0  0  0  0
   19.2968   -0.4685    2.4140 C   0  0  0  0  0
   19.4555   -1.3409    3.4312 N   0  0  0  0  0
   20.7050   -1.4849    3.9098 C   0  0  0  0  0
   21.7866   -0.7840    3.4339 C   0  0  0  0  0
   21.5200    0.0892    2.4071 C   0  0  0  0  0
   20.2963    0.2599    1.8737 N   0  0  0  0  0
    9.2123   -7.2810    4.4558 H   0  0  0  0  0
    8.2262   -6.1861    5.4249 H   0  0  0  0  0
    9.8575   -5.6866    4.9190 H   0  0  0  0  0
    9.5713   -6.8214    1.9951 H   0  0  0  0  0
    6.2803   -3.2122    2.2608 H   0  0  0  0  0
    7.1071   -4.2111    4.3653 H   0  0  0  0  0
    5.9327   -3.9217   -0.3237 H   0  0  0  0  0
    7.3619   -4.4591   -1.1494 H   0  0  0  0  0
    8.3756   -0.0537   -0.4624 H   0  0  0  0  0
    9.5418   -0.3981   -1.7410 H   0  0  0  0  0
   10.6679    0.2948    0.4094 H   0  0  0  0  0
    9.8937   -1.0504    1.2512 H   0  0  0  0  0
   11.6539   -3.7561   -0.8141 H   0  0  0  0  0
   10.5403   -3.5319    0.5361 H   0  0  0  0  0
   10.0317   -2.7121   -2.3750 H   0  0  0  0  0
    9.2912   -4.0585   -1.5236 H   0  0  0  0  0
   12.9696   -2.6734    1.1027 H   0  0  0  0  0
   12.5622   -1.0396    1.6242 H   0  0  0  0  0
   12.0495   -0.0592   -1.5638 H   0  0  0  0  0
   12.4185   -1.6768   -2.1640 H   0  0  0  0  0
   13.3544    0.7607    0.5225 H   0  0  0  0  0
   14.0576    0.7800   -2.1583 H   0  0  0  0  0
   14.5475    1.9923   -0.9938 H   0  0  0  0  0
   16.2135   -0.3254   -2.0472 H   0  0  0  0  0
   16.6663    1.3933   -1.8065 H   0  0  0  0  0
   14.6381   -0.6703    2.7218 H   0  0  0  0  0
   16.9040   -0.9152    3.6519 H   0  0  0  0  0
   18.6198    0.3089   -0.1191 H   0  0  0  0  0
   20.8125   -2.2060    4.7143 H   0  0  0  0  0
   22.7803   -0.9109    3.8398 H   0  0  0  0  0
   22.3057    0.6959    1.9668 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  2  0  0  0
  2  7  1  0  0  0
  3  4  1  0  0  0
  3 38  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5  8  1  0  0  0
  6  7  2  0  0  0
  6 39  1  0  0  0
  7 40  1  0  0  0
  8  9  1  0  0  0
  8 41  1  0  0  0
  8 42  1  0  0  0
  9 11  1  0  0  0
  9 10  2  0  0  0
 11 16  1  0  0  0
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 24 25  1  0  0  0
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 30 31  1  0  0  0
 31 32  2  0  0  0
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 33 34  2  0  0  0
 33 65  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL2426667

>  <PubChem CID>
72191050

>  <Formula>
C28H31N5O

>  <Molecular Weight>
453.590000

>  <IUPAC Name>
2-(5-methylpyridin-2-yl)-1-[2-[(1R)-5-pyrimidin-2-yl-2,3-dihydro-1H-inden-1-yl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone

>  <XlogP>
2.9

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CC1=CN=C(C=C1)CC(=O)N2CCC3(CC2)CN(C3)C4CCC5=C4C=CC(=C5)C6=NC=CC=N6

>  <Isomeric SMILES>
CC1=CN=C(C=C1)CC(=O)N2CCC3(CC2)CN(C3)[C@@H]4CCC5=C4C=CC(=C5)C6=NC=CC=N6

>  <InChI Std. ID>
InChI=1S/C28H31N5O/c1-20-3-6-23(31-17-20)16-26(34)32-13-9-28(10-14-32)18-33(19-28)25-8-5-21-15-22(4-7-24(21)25)27-29-11-2-12-30-27/h2-4,6-7,11-12,15,17,25H,5,8-10,13-14,16,18-19H2,1H3/t25-/m1/s1

>  <InChI Key>
AAJDKMBUXCOQNC-RUZDIDTESA-N

