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1-(2-(ethylamino)pyrimidin-4-yl)pyrrolidin-3-ol
1-(2-(ethylamino)pyrimidin-4-yl)pyrrolidin-3-ol
ID: BP-11711
Supplier:BroadPharm

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SMILES:n1c(N2CC(CC2)O)ccnc1NCC	
FORMULA: C10H16N4O
MASS: 208.2602
EXACT MASS: 208.1324112
INTERATOMIC DISTANCES

              N   1      C   2      N   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.6010     0.0000 
   N   3    1.0398     0.6000     0.0000 
   C   4    0.6000     1.0398     1.5878     0.0000 
   N   5    1.0398     1.2000     1.8000     0.6010     0.0000 
   C   6    1.2504     1.0678     0.6001     1.8503     2.2046     0.0000 
   C   7    1.6033     1.0659     0.5967     2.1049     2.2037     0.9708 
   C   8    1.0375     0.5975     1.0378     1.1985     1.0378     1.6034 
   C   9    1.9973     1.5501     0.9684     2.5562     2.7373     0.9726 
   N  10    0.9509     1.5236     1.9865     0.5994     1.1096     2.0957 
   C  11    1.1985     1.0378     1.5865     1.0375     0.5975     2.1050 
   C  12    1.8341     1.5501     0.9684     2.4308     2.7373     0.6008 
   O  13    2.3080     2.1082     1.5490     2.9072     3.2702     1.0672 
   C  14    1.5218     2.0594     2.5615     1.0372     1.3270     2.6948 
   C  15    1.9869     2.5634     3.0135     1.5868     1.9264     3.0542 

              C   7      C   8      C   9      N  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.2504     0.0000 
   C   9    0.5995     1.8336     0.0000 
   N  10    2.5541     1.7840     2.9310     0.0000 
   C  11    1.8503     0.6000     2.4305     1.6240     0.0000 
   C  12    0.9692     1.9956     0.6000     2.6964     2.5549     0.0000 
   O  13    1.5508     2.5845     1.0696     3.0906     3.1313     0.5992 
   C  14    3.1133     2.2168     3.5163     0.5994     1.9168     3.2954 
   C  15    3.5894     2.7835     3.9400     1.0400     2.5135     3.6502 

              O  13      C  14      C  15
              ---------------------------------
   O  13    0.0000 
   C  14    3.6867     0.0000 
   C  15    3.9747     0.6003     0.0000 



ATOMIC CHARGES
   N   1   -0.1974635537
   C   2    0.1362614874
   N   3   -0.2904399726
   C   4    0.2376766654
   N   5   -0.2108096042
   C   6    0.1249546563
   C   7    0.0949266724
   C   8    0.0550866021
   C   9    0.0561137458
   N  10   -0.2038439929
   C  11    0.1047562735
   C  12    0.1733527668
   O  13   -0.2212506195
   C  14    0.1154211478
   C  15    0.0252577253


BOND ANGLES
   2    1    4  Car  Nar  Car    119.944
   1    2    3  Nar  Car  Npl    119.944
   1    2    8  Nar  Car  Car    119.917
   3    2    8  Npl  Car  Car    120.140
   2    3    6  Car  Npl   C3    125.676
   2    3    7  Car  Npl   C3    125.912
   6    3    7   C3  Npl   C3    108.412
   1    4    5  Nar  Car  Nar    119.944
   1    4   10  Nar  Car  Npl    104.908
   5    4   10  Nar  Car  Npl    135.148
   4    5   11  Car  Nar  Car    119.917
   3    6   12  Npl   C3   C3    107.492
   3    7    9  Npl   C3   C3    108.108
   2    8   11  Car  Car  Car    120.140
   7    9   12   C3   C3   C3    107.803
   4   10   14  Car  Npl   C3    119.816
   5   11    8  Nar  Car  Car    120.140
   6   12   13   C3   C3   O3    125.578
   6   12    9   C3   C3   C3    108.185
   9   12   13   C3   C3   O3    126.237
  10   14   15  Npl   C3   C3    120.197


TORSION ANGLES
   3    2    1    4    179.974
   8    2    1    4      0.026
   6    3    2    1      0.026
   6    3    2    8    179.974
   7    3    2    1    179.974
   7    3    2    8      0.026
   5    4    1    2      0.026
  10    4    1    2    179.974
  11    5    4    1      0.026
  11    5    4   10    179.974
  12    6    3    2    179.974
  12    6    3    7      0.026
   9    7    3    2    179.974
   9    7    3    6      0.026
  11    8    2    1      0.026
  11    8    2    3    179.974
  12    9    7    3      0.026
  14   10    4    1    179.974
  14   10    4    5      0.026
   8   11    5    4      0.026
  13   12    6    3    179.974
   9   12    6    3      0.026
  15   14   10    4    179.974
   2    8   11    5      0.026
   6   12    9    7      0.026
  13   12    9    7    179.974


CHIRAL ATOMS
  13   12    9    7    179.974