
 CHEMBL343817

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.4824   -0.3045    0.2434 C   0  0  0  0  0
    2.9569   -0.0855    0.0936 C   0  0  0  0  0
    3.3620    1.1898   -0.0438 N   0  0  0  0  0
    4.6987    1.3207   -0.1533 C   0  0  0  0  0
    5.5600    0.2435   -0.1388 C   0  0  0  0  0
    5.0813   -1.0520   -0.0103 C   0  0  0  0  0
    3.7427   -1.1866    0.1202 N   0  0  0  0  0
    5.9533   -2.1573   -0.0089 N   0  0  0  0  0
    6.2310   -2.5643   -1.3977 C   0  0  0  0  0
    7.2773   -3.6800   -1.3965 C   0  0  0  0  0
    6.8354   -4.8559   -0.5274 C   0  0  0  0  0
    6.4531   -4.3824    0.8736 C   0  0  0  0  0
    5.4166   -3.2592    0.8082 C   0  0  0  0  0
    6.8341    0.7388   -0.2417 N   0  0  0  0  0
    6.8194    2.1145   -0.3597 C   0  0  0  0  0
    5.4835    2.4893   -0.2959 C   0  0  0  0  0
    8.0349    2.9223   -0.4880 C   0  0  0  0  0
    9.1836    2.4120   -1.1051 C   0  0  0  0  0
   10.3272    3.1996   -1.2133 C   0  0  0  0  0
   10.3578    4.4975   -0.7195 C   0  0  0  0  0
    9.2223    5.0199   -0.1079 C   0  0  0  0  0
    8.0686    4.2364    0.0049 C   0  0  0  0  0
   11.4167    2.6955   -1.8075 F   0  0  0  0  0
    1.2408   -1.3719    0.2473 H   0  0  0  0  0
    0.9473    0.1669   -0.5866 H   0  0  0  0  0
    1.1361    0.1338    1.1841 H   0  0  0  0  0
    6.6273   -1.7242   -1.9820 H   0  0  0  0  0
    5.3149   -2.9130   -1.8939 H   0  0  0  0  0
    7.4570   -4.0226   -2.4215 H   0  0  0  0  0
    8.2284   -3.2878   -1.0148 H   0  0  0  0  0
    5.9752   -5.3518   -0.9933 H   0  0  0  0  0
    7.6399   -5.5971   -0.4647 H   0  0  0  0  0
    6.0562   -5.2221    1.4547 H   0  0  0  0  0
    7.3513   -4.0240    1.3922 H   0  0  0  0  0
    4.4815   -3.6538    0.3886 H   0  0  0  0  0
    5.2139   -2.9124    1.8293 H   0  0  0  0  0
    7.6579    0.1549   -0.2036 H   0  0  0  0  0
    5.1008    3.4990   -0.3498 H   0  0  0  0  0
    9.2104    1.4124   -1.5264 H   0  0  0  0  0
   11.2613    5.0902   -0.8165 H   0  0  0  0  0
    9.2306    6.0341    0.2834 H   0  0  0  0  0
    7.1955    4.6630    0.4959 H   0  0  0  0  0
  1  2  1  0  0  0
  1 24  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  2  7  1  0  0  0
  2  3  2  0  0  0
  3  4  1  0  0  0
  4  5  2  0  0  0
  4 16  1  0  0  0
  5  6  1  0  0  0
  5 14  1  0  0  0
  6  7  2  0  0  0
  6  8  1  0  0  0
  8 13  1  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 27  1  0  0  0
  9 28  1  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  1  0  0  0
 11 31  1  0  0  0
 11 32  1  0  0  0
 12 13  1  0  0  0
 12 33  1  0  0  0
 12 34  1  0  0  0
 13 35  1  0  0  0
 13 36  1  0  0  0
 14 15  1  0  0  0
 14 37  1  0  0  0
 15 16  2  0  0  0
 15 17  1  0  0  0
 16 38  1  0  0  0
 17 18  2  0  0  0
 17 22  1  0  0  0
 18 19  1  0  0  0
 18 39  1  0  0  0
 19 20  2  0  0  0
 19 23  1  0  0  0
 20 21  1  0  0  0
 20 40  1  0  0  0
 21 22  2  0  0  0
 21 41  1  0  0  0
 22 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL343817

>  <PubChem CID>
10783815

>  <Formula>
C18H19FN4

>  <Molecular Weight>
310.376000

>  <IUPAC Name>
6-(3-fluorophenyl)-2-methyl-4-piperidin-1-yl-5H-pyrrolo[3,2-d]pyrimidine

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
4

>  <Canonical SMILES>
CC1=NC2=C(C(=N1)N3CCCCC3)NC(=C2)C4=CC(=CC=C4)F

>  <Isomeric SMILES>
CC1=NC2=C(C(=N1)N3CCCCC3)NC(=C2)C4=CC(=CC=C4)F

>  <InChI Std. ID>
InChI=1S/C18H19FN4/c1-12-20-16-11-15(13-6-5-7-14(19)10-13)22-17(16)18(21-12)23-8-3-2-4-9-23/h5-7,10-11,22H,2-4,8-9H2,1H3

>  <InChI Key>
ACQGVBPBJCIRKA-UHFFFAOYSA-N

