
 CHEMBL1914543

 35 38  0  0  0  0  0  0  0  0999 V2000
   -1.2454   -0.6563    0.6570 C   0  0  0  0  0
   -0.8004    0.8045    0.7678 C   0  0  0  0  0
   -0.2792    1.1123   -0.5574 N   0  0  0  0  0
   -0.1782   -0.0740   -1.3983 C   0  0  0  0  0
   -0.2853   -1.2325   -0.3823 C   0  0  0  0  0
   -0.7442   -2.5044   -0.9364 N   0  0  0  0  0
   -0.2878    2.3994   -1.0308 C   0  0  0  0  0
   -0.4555    3.4323   -0.1580 N   0  0  0  0  0
   -0.4729    4.7024   -0.5953 C   0  0  0  0  0
   -0.3176    5.1157   -1.8551 N   0  0  0  0  0
   -0.1541    4.1068   -2.7377 C   0  0  0  0  0
   -0.1270    2.7745   -2.3636 C   0  0  0  0  0
    0.0538    1.9809   -3.4603 O   0  0  0  0  0
    0.1311    2.8091   -4.5383 C   0  0  0  0  0
    0.0079    4.1392   -4.1472 C   0  0  0  0  0
    0.0567    5.1412   -5.1340 C   0  0  0  0  0
    0.2253    4.7522   -6.4684 C   0  0  0  0  0
    0.3473    3.4068   -6.8265 C   0  0  0  0  0
    0.3038    2.3970   -5.8578 C   0  0  0  0  0
    0.2796    5.9600   -7.6957 Cl  0  0  0  0  0
   -0.6190    5.6816    0.3694 N   0  0  0  0  0
   -1.2017   -1.1776    1.6181 H   0  0  0  0  0
   -2.2812   -0.6974    0.2949 H   0  0  0  0  0
   -0.0059    0.9131    1.5144 H   0  0  0  0  0
   -1.6510    1.4318    1.0572 H   0  0  0  0  0
   -1.0092   -0.1073   -2.1137 H   0  0  0  0  0
    0.7724   -0.1215   -1.9406 H   0  0  0  0  0
    0.6963   -1.3877    0.0838 H   0  0  0  0  0
   -1.6613   -2.3836   -1.3666 H   0  0  0  0  0
   -0.8771   -3.1755   -0.1804 H   0  0  0  0  0
   -0.0411    6.1873   -4.8589 H   0  0  0  0  0
    0.4766    3.1320   -7.8712 H   0  0  0  0  0
    0.3947    1.3483   -6.1157 H   0  0  0  0  0
   -0.3059    5.3197    1.2599 H   0  0  0  0  0
   -0.1978    6.5421    0.0484 H   0  0  0  0  0
  1  5  1  0  0  0
  1  2  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
  2 25  1  0  0  0
  3  4  1  0  0  0
  3  7  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 28  1  0  0  0
  6 29  1  0  0  0
  6 30  1  0  0  0
  7  8  2  0  0  0
  7 12  1  0  0  0
  8  9  1  0  0  0
  9 10  2  0  0  0
  9 21  1  0  0  0
 10 11  1  0  0  0
 11 12  2  0  0  0
 11 15  1  0  0  0
 12 13  1  0  0  0
 13 14  1  0  0  0
 14 19  1  0  0  0
 14 15  2  0  0  0
 15 16  1  0  0  0
 16 17  2  0  0  0
 16 31  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 18 32  1  0  0  0
 19 33  1  0  0  0
 21 34  1  0  0  0
 21 35  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1914543

>  <PubChem CID>
24738269

>  <Formula>
C14H14ClN5O

>  <Molecular Weight>
303.750000

>  <IUPAC Name>
4-[(3R)-3-aminopyrrolidin-1-yl]-8-chloro-[1]benzofuro[3,2-d]pyrimidin-2-amine

>  <XlogP>
2.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CN(CC1N)C2=NC(=NC3=C2OC4=C3C=C(C=C4)Cl)N

>  <Isomeric SMILES>
C1CN(C[C@@H]1N)C2=NC(=NC3=C2OC4=C3C=C(C=C4)Cl)N

>  <InChI Std. ID>
InChI=1S/C14H14ClN5O/c15-7-1-2-10-9(5-7)11-12(21-10)13(19-14(17)18-11)20-4-3-8(16)6-20/h1-2,5,8H,3-4,6,16H2,(H2,17,18,19)/t8-/m1/s1

>  <InChI Key>
BIWBFVHEFLGFNR-MRVPVSSYSA-N

