
 CHEMBL3093315

 42 45  0  0  0  0  0  0  0  0999 V2000
    1.5284   -0.0331   -0.1105 C   0  0  0  0  0
    2.9746   -0.1585   -0.1345 N   0  0  0  0  0
    3.7616    0.9674   -0.1651 C   0  0  0  0  0
    5.1197    0.8909   -0.2048 C   0  0  0  0  0
    5.8320   -0.3364   -0.1868 C   0  0  0  0  0
    7.0578   -0.3938   -0.1938 O   0  0  0  0  0
    4.9893   -1.4506   -0.1305 N   0  0  0  0  0
    3.5811   -1.4162   -0.1096 C   0  0  0  0  0
    2.9135   -2.4529   -0.0550 O   0  0  0  0  0
    5.6232   -2.7554   -0.0998 C   0  0  0  0  0
    5.8268   -3.2772   -1.4621 C   0  0  0  0  0
    5.9915   -3.7091   -2.5698 C   0  0  0  0  0
    5.5342    2.1874   -0.2470 N   0  0  0  0  0
    6.8890    2.6929   -0.2983 C   0  0  0  0  0
    6.9161    4.1636   -0.6966 C   0  0  0  0  0
    5.8591    4.9299    0.0941 C   0  0  0  0  0
    4.5403    4.3394   -0.1309 N   0  0  0  0  0
    4.4149    2.9882   -0.1653 C   0  0  0  0  0
    3.3205    2.2553   -0.1378 N   0  0  0  0  0
    3.3784    5.1241    0.3068 C   0  0  0  0  0
    3.2581    5.3187    1.7991 C   0  0  0  0  0
    3.1017    4.3538    2.7768 C   0  0  0  0  0
    3.0276    4.9101    4.0855 C   0  0  0  0  0
    3.1198    6.2834    4.0657 C   0  0  0  0  0
    3.3057    6.8920    2.4786 S   0  0  0  0  0
    1.0339   -1.0061   -0.1695 H   0  0  0  0  0
    1.2054    0.5728   -0.9633 H   0  0  0  0  0
    1.2302    0.4569    0.8216 H   0  0  0  0  0
    5.0114   -3.4572    0.4780 H   0  0  0  0  0
    6.5882   -2.6885    0.4153 H   0  0  0  0  0
    6.1342   -4.0966   -3.5529 H   0  0  0  0  0
    7.3184    2.5501    0.6995 H   0  0  0  0  0
    7.4546    2.0966   -1.0208 H   0  0  0  0  0
    7.9113    4.5857   -0.5218 H   0  0  0  0  0
    6.7054    4.2563   -1.7701 H   0  0  0  0  0
    6.1055    4.9131    1.1632 H   0  0  0  0  0
    5.8607    5.9773   -0.2294 H   0  0  0  0  0
    2.4463    4.6724   -0.0600 H   0  0  0  0  0
    3.4270    6.1003   -0.1941 H   0  0  0  0  0
    3.0467    3.2939    2.5548 H   0  0  0  0  0
    2.9083    4.3320    4.9935 H   0  0  0  0  0
    3.0866    6.9612    4.9076 H   0  0  0  0  0
  1  2  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  1 28  1  0  0  0
  2  8  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3 19  1  0  0  0
  4  5  1  0  0  0
  4 13  1  0  0  0
  5  7  1  0  0  0
  5  6  2  0  0  0
  7  8  1  0  0  0
  7 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 29  1  0  0  0
 10 30  1  0  0  0
 11 12  3  0  0  0
 12 31  1  0  0  0
 13 18  1  0  0  0
 13 14  1  0  0  0
 14 15  1  0  0  0
 14 32  1  0  0  0
 14 33  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 15 35  1  0  0  0
 16 17  1  0  0  0
 16 36  1  0  0  0
 16 37  1  0  0  0
 17 18  1  0  0  0
 17 20  1  0  0  0
 18 19  2  0  0  0
 20 21  1  0  0  0
 20 38  1  0  0  0
 20 39  1  0  0  0
 21 22  2  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 40  1  0  0  0
 23 24  2  0  0  0
 23 41  1  0  0  0
 24 25  1  0  0  0
 24 42  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL3093315

>  <PubChem CID>
72697789

>  <Formula>
C17H17N5O2S

>  <Molecular Weight>
355.416000

>  <IUPAC Name>
1-methyl-3-prop-2-ynyl-9-(thiophen-2-ylmethyl)-7,8-dihydro-6H-purino[7,8-a]pyrimidine-2,4-dione

>  <XlogP>
1.4

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN1C2=C(C(=O)N(C1=O)CC#C)N3CCCN(C3=N2)CC4=CC=CS4

>  <Isomeric SMILES>
CN1C2=C(C(=O)N(C1=O)CC#C)N3CCCN(C3=N2)CC4=CC=CS4

>  <InChI Std. ID>
InChI=1S/C17H17N5O2S/c1-3-7-22-15(23)13-14(19(2)17(22)24)18-16-20(8-5-9-21(13)16)11-12-6-4-10-25-12/h1,4,6,10H,5,7-9,11H2,2H3

>  <InChI Key>
AGZVWXGMVQOACX-UHFFFAOYSA-N

