
 CHEMBL3799865

 63 67  0  0  0  0  0  0  0  0999 V2000
   -2.2490    0.2889   -0.4262 C   0  0  0  0  0
   -1.3606    1.5173   -0.5728 C   0  0  0  0  0
    0.0532    0.9825   -0.7893 C   0  0  0  0  0
   -0.0276   -0.4590   -0.4597 N   0  0  0  0  0
   -1.3767   -0.8805   -0.8317 C   0  0  0  0  0
    0.5368    1.1992   -2.2470 C   0  0  0  0  0
    0.6057    0.2660   -3.0505 O   0  0  0  0  0
    0.8835    2.4858   -2.6099 N   0  0  0  0  0
    1.2730    2.7941   -3.9715 C   0  0  0  0  0
    1.3312    4.3144   -4.0113 C   0  0  0  0  0
    1.7498    4.7051   -2.5781 C   0  0  0  0  0
    1.0118    3.6448   -1.7372 C   0  0  0  0  0
    1.2993    6.1223   -2.1976 C   0  0  0  0  0
    2.0646    7.2010   -2.9627 C   0  0  0  0  0
    3.5059    7.0236   -2.7878 N   0  0  0  0  0
    4.0542    5.7033   -3.0991 C   0  0  0  0  0
    3.2764    4.6067   -2.3649 C   0  0  0  0  0
    4.2578    8.0790   -3.3325 C   0  0  0  0  0
    3.6693    9.2739   -3.5040 N   0  0  0  0  0
    4.4125   10.2690   -4.0117 C   0  0  0  0  0
    5.7246   10.1199   -4.3740 C   0  0  0  0  0
    6.2653    8.8684   -4.1848 C   0  0  0  0  0
    5.5458    7.8651   -3.6567 N   0  0  0  0  0
    7.6199    8.6785   -4.5211 N   0  0  0  0  0
    8.0949    7.3114   -4.3238 C   0  0  0  0  0
    9.5514    7.2288   -4.7136 C   0  0  0  0  0
    9.9791    6.3068   -5.6757 C   0  0  0  0  0
   11.3175    6.2036   -6.0375 C   0  0  0  0  0
   12.2452    7.0321   -5.4237 C   0  0  0  0  0
   11.8565    7.9550   -4.4581 C   0  0  0  0  0
   10.5106    8.0522   -4.0999 C   0  0  0  0  0
   13.5373    6.9416   -5.7652 F   0  0  0  0  0
    9.0899    5.5008   -6.2726 F   0  0  0  0  0
   -2.5712    0.1853    0.6158 H   0  0  0  0  0
   -3.1478    0.3593   -1.0486 H   0  0  0  0  0
   -1.4156    2.1202    0.3415 H   0  0  0  0  0
   -1.7105    2.1387   -1.4042 H   0  0  0  0  0
    0.7715    1.4476   -0.1091 H   0  0  0  0  0
    0.6472   -0.9617   -1.0423 H   0  0  0  0  0
   -1.4456   -1.0604   -1.9099 H   0  0  0  0  0
   -1.6620   -1.8018   -0.3136 H   0  0  0  0  0
    2.2535    2.3433   -4.1593 H   0  0  0  0  0
    0.5531    2.3811   -4.6852 H   0  0  0  0  0
    2.0018    4.6752   -4.7957 H   0  0  0  0  0
    0.3289    4.7056   -4.2303 H   0  0  0  0  0
   -0.0011    3.9672   -1.4733 H   0  0  0  0  0
    1.5449    3.3811   -0.8200 H   0  0  0  0  0
    0.2246    6.2481   -2.3766 H   0  0  0  0  0
    1.4549    6.2719   -1.1205 H   0  0  0  0  0
    1.7997    7.1662   -4.0271 H   0  0  0  0  0
    1.7302    8.1670   -2.5643 H   0  0  0  0  0
    5.0998    5.6235   -2.7736 H   0  0  0  0  0
    4.0303    5.5225   -4.1812 H   0  0  0  0  0
    3.6596    3.6269   -2.6742 H   0  0  0  0  0
    3.4915    4.6944   -1.2911 H   0  0  0  0  0
    3.9038   11.2217   -4.1187 H   0  0  0  0  0
    6.3005   10.9444   -4.7694 H   0  0  0  0  0
    7.7729    8.9891   -5.4764 H   0  0  0  0  0
    7.5017    6.6124   -4.9257 H   0  0  0  0  0
    8.0103    7.0123   -3.2713 H   0  0  0  0  0
   11.6312    5.4857   -6.7862 H   0  0  0  0  0
   12.6017    8.5904   -3.9903 H   0  0  0  0  0
   10.2041    8.7732   -3.3432 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  1  0  0  0
  1 34  1  0  0  0
  1 35  1  0  0  0
  2  3  1  0  0  0
  2 36  1  0  0  0
  2 37  1  0  0  0
  3  4  1  0  0  0
  3  6  1  0  0  0
  3 38  1  0  0  0
  4  5  1  0  0  0
  4 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  1  0  0  0
  8 12  1  0  0  0
  9 10  1  0  0  0
  9 42  1  0  0  0
  9 43  1  0  0  0
 10 11  1  0  0  0
 10 44  1  0  0  0
 10 45  1  0  0  0
 11 13  1  0  0  0
 11 17  1  0  0  0
 11 12  1  0  0  0
 12 46  1  0  0  0
 12 47  1  0  0  0
 13 14  1  0  0  0
 13 48  1  0  0  0
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 14 15  1  0  0  0
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 15 16  1  0  0  0
 15 18  1  0  0  0
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 18 19  2  0  0  0
 18 23  1  0  0  0
 19 20  1  0  0  0
 20 21  2  0  0  0
 20 56  1  0  0  0
 21 22  1  0  0  0
 21 57  1  0  0  0
 22 23  2  0  0  0
 22 24  1  0  0  0
 24 25  1  0  0  0
 24 58  1  0  0  0
 25 26  1  0  0  0
 25 59  1  0  0  0
 25 60  1  0  0  0
 26 27  2  0  0  0
 26 31  1  0  0  0
 27 28  1  0  0  0
 27 33  1  0  0  0
 28 29  2  0  0  0
 28 61  1  0  0  0
 29 30  1  0  0  0
 29 32  1  0  0  0
 30 31  2  0  0  0
 30 62  1  0  0  0
 31 63  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3799865

>  <PubChem CID>
127046613

>  <Formula>
C24H30F2N6O

>  <Molecular Weight>
456.542000

>  <IUPAC Name>
[8-[4-[(2,4-difluorophenyl)methylamino]pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]-pyrrolidin-2-ylmethanone

>  <XlogP>
3.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
C1CC(NC1)C(=O)N2CCC3(C2)CCN(CC3)C4=NC=CC(=N4)NCC5=C(C=C(C=C5)F)F

>  <Isomeric SMILES>
C1CC(NC1)C(=O)N2CCC3(C2)CCN(CC3)C4=NC=CC(=N4)NCC5=C(C=C(C=C5)F)F

>  <InChI Std. ID>
InChI=1S/C24H30F2N6O/c25-18-4-3-17(19(26)14-18)15-29-21-5-10-28-23(30-21)31-11-6-24(7-12-31)8-13-32(16-24)22(33)20-2-1-9-27-20/h3-5,10,14,20,27H,1-2,6-9,11-13,15-16H2,(H,28,29,30)

>  <InChI Key>
CMJACRNBDGXILO-UHFFFAOYSA-N

