
 CHEMBL3236565

 43 45  0  0  0  0  0  0  0  0999 V2000
    1.7557    1.4960    3.3849 C   0  0  0  0  0
    2.9615    1.2423    2.6133 N   0  0  0  0  0
    2.8766    1.7865    1.2494 C   0  0  0  0  0
    2.8568    3.3191    1.1156 C   0  0  0  0  0
    3.2584    3.5309   -0.2789 N   0  0  0  0  0
    4.1715    2.4668   -0.7035 C   0  0  0  0  0
    4.1261    1.4145    0.4217 C   0  0  0  0  0
    4.0343    0.0805   -0.0833 O   0  0  0  0  0
    3.4486    4.8401   -0.6945 C   0  0  0  0  0
    3.0263    5.8347    0.1054 N   0  0  0  0  0
    3.2105    7.0915   -0.3014 C   0  0  0  0  0
    3.7474    7.4502   -1.4673 N   0  0  0  0  0
    4.1548    6.4558   -2.2764 C   0  0  0  0  0
    4.0091    5.1274   -1.9258 C   0  0  0  0  0
    4.7771    6.8284   -3.5974 C   0  0  0  0  0
    3.8427    7.6224   -4.5116 C   0  0  0  0  0
    4.8049    8.2409   -5.5119 C   0  0  0  0  0
    5.9809    8.6849   -4.6517 C   0  0  0  0  0
    6.0289    7.7116   -3.4712 C   0  0  0  0  0
    2.7538    8.1014    0.5225 N   0  0  0  0  0
    1.8624    1.0528    4.3805 H   0  0  0  0  0
    0.8732    1.0520    2.9131 H   0  0  0  0  0
    1.5869    2.5684    3.5257 H   0  0  0  0  0
    3.1278    0.2357    2.5519 H   0  0  0  0  0
    1.9921    1.3608    0.7543 H   0  0  0  0  0
    3.5781    3.7772    1.8049 H   0  0  0  0  0
    1.8562    3.7172    1.3176 H   0  0  0  0  0
    3.8489    2.0472   -1.6629 H   0  0  0  0  0
    5.2017    2.8271   -0.8105 H   0  0  0  0  0
    5.0387    1.4850    1.0262 H   0  0  0  0  0
    3.2074    0.0126   -0.5922 H   0  0  0  0  0
    4.3210    4.3422   -2.6009 H   0  0  0  0  0
    5.0712    5.9130   -4.1306 H   0  0  0  0  0
    3.3101    8.4107   -3.9662 H   0  0  0  0  0
    3.0964    6.9848   -4.9953 H   0  0  0  0  0
    5.1340    7.4863   -6.2365 H   0  0  0  0  0
    4.3578    9.0715   -6.0653 H   0  0  0  0  0
    6.9183    8.6934   -5.2166 H   0  0  0  0  0
    5.8092    9.7025   -4.2811 H   0  0  0  0  0
    6.9347    7.0952   -3.5076 H   0  0  0  0  0
    6.0662    8.2727   -2.5304 H   0  0  0  0  0
    2.5453    8.9139   -0.0406 H   0  0  0  0  0
    2.0107    7.7390    1.1029 H   0  0  0  0  0
  1  2  1  0  0  0
  1 21  1  0  0  0
  1 22  1  0  0  0
  1 23  1  0  0  0
  2  3  1  0  0  0
  2 24  1  0  0  0
  3  7  1  0  0  0
  3  4  1  0  0  0
  3 25  1  0  0  0
  4  5  1  0  0  0
  4 26  1  0  0  0
  4 27  1  0  0  0
  5  6  1  0  0  0
  5  9  1  0  0  0
  6  7  1  0  0  0
  6 28  1  0  0  0
  6 29  1  0  0  0
  7  8  1  0  0  0
  7 30  1  0  0  0
  8 31  1  0  0  0
  9 14  1  0  0  0
  9 10  2  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 20  1  0  0  0
 12 13  1  0  0  0
 13 14  2  0  0  0
 13 15  1  0  0  0
 14 32  1  0  0  0
 15 19  1  0  0  0
 15 16  1  0  0  0
 15 33  1  0  0  0
 16 17  1  0  0  0
 16 34  1  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 17 37  1  0  0  0
 18 19  1  0  0  0
 18 38  1  0  0  0
 18 39  1  0  0  0
 19 40  1  0  0  0
 19 41  1  0  0  0
 20 42  1  0  0  0
 20 43  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3236565

>  <PubChem CID>
24994636

>  <Formula>
C14H23N5O

>  <Molecular Weight>
277.372000

>  <IUPAC Name>
(3S,4S)-1-(2-amino-6-cyclopentylpyrimidin-4-yl)-4-(methylamino)pyrrolidin-3-ol

>  <XlogP>
0.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CNC1CN(CC1O)C2=NC(=NC(=C2)C3CCCC3)N

>  <Isomeric SMILES>
CN[C@H]1CN(C[C@@H]1O)C2=NC(=NC(=C2)C3CCCC3)N

>  <InChI Std. ID>
InChI=1S/C14H23N5O/c1-16-11-7-19(8-12(11)20)13-6-10(17-14(15)18-13)9-4-2-3-5-9/h6,9,11-12,16,20H,2-5,7-8H2,1H3,(H2,15,17,18)/t11-,12-/m0/s1

>  <InChI Key>
ADNLUQHYCDGVML-RYUDHWBXSA-N

