
 CHEMBL1095693

 28 29  0  0  0  0  0  0  0  0999 V2000
    1.1689    0.5812    0.1136 C   0  0  0  0  0
    2.6331    0.2853    0.0324 C   0  0  0  0  0
    3.1943   -0.9834   -0.0202 C   0  0  0  0  0
    4.9035   -0.9291   -0.1106 S   0  0  0  0  0
    4.9256    0.7706   -0.0811 C   0  0  0  0  0
    3.6596    1.2970   -0.0023 C   0  0  0  0  0
    3.5363    2.7439    0.0350 C   0  0  0  0  0
    2.4433    3.2997    0.1171 O   0  0  0  0  0
    4.7558    3.4324   -0.0165 N   0  0  0  0  0
    5.9675    2.7548   -0.1086 C   0  0  0  0  0
    6.0872    1.4618   -0.1333 N   0  0  0  0  0
    7.2465    3.5601   -0.1686 C   0  0  0  0  0
    4.6698    4.8878    0.0030 C   0  0  0  0  0
    4.6291    5.4259   -1.3363 C   0  0  0  0  0
    4.5956    5.8695   -2.4402 C   0  0  0  0  0
    2.5025   -2.3076   -0.0081 C   0  0  0  0  0
    0.5656   -0.3315    0.1154 H   0  0  0  0  0
    0.8546    1.1847   -0.7442 H   0  0  0  0  0
    0.9427    1.1311    1.0329 H   0  0  0  0  0
    7.2068    4.2919   -0.9784 H   0  0  0  0  0
    8.1007    2.8999   -0.3489 H   0  0  0  0  0
    7.4053    4.0714    0.7849 H   0  0  0  0  0
    5.5235    5.2976    0.5512 H   0  0  0  0  0
    3.7806    5.2024    0.5612 H   0  0  0  0  0
    4.5579    6.2624   -3.4306 H   0  0  0  0  0
    3.2035   -3.1480   -0.0415 H   0  0  0  0  0
    1.8369   -2.3931   -0.8734 H   0  0  0  0  0
    1.9014   -2.4113    0.9014 H   0  0  0  0  0
  1  2  1  0  0  0
  1 17  1  0  0  0
  1 18  1  0  0  0
  1 19  1  0  0  0
  2  3  2  0  0  0
  2  6  1  0  0  0
  3  4  1  0  0  0
  3 16  1  0  0  0
  4  5  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  7  1  0  0  0
  7  9  1  0  0  0
  7  8  2  0  0  0
  9 10  1  0  0  0
  9 13  1  0  0  0
 10 11  2  0  0  0
 10 12  1  0  0  0
 12 20  1  0  0  0
 12 21  1  0  0  0
 12 22  1  0  0  0
 13 14  1  0  0  0
 13 23  1  0  0  0
 13 24  1  0  0  0
 14 15  3  0  0  0
 15 25  1  0  0  0
 16 26  1  0  0  0
 16 27  1  0  0  0
 16 28  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL1095693

>  <PubChem CID>
46201189

>  <Formula>
C12H12N2OS

>  <Molecular Weight>
232.301000

>  <IUPAC Name>
2,5,6-trimethyl-3-prop-2-ynylthieno[2,3-d]pyrimidin-4-one

>  <XlogP>
1.8

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
3

>  <Canonical SMILES>
CC1=C(SC2=C1C(=O)N(C(=N2)C)CC#C)C

>  <Isomeric SMILES>
CC1=C(SC2=C1C(=O)N(C(=N2)C)CC#C)C

>  <InChI Std. ID>
InChI=1S/C12H12N2OS/c1-5-6-14-9(4)13-11-10(12(14)15)7(2)8(3)16-11/h1H,6H2,2-4H3

>  <InChI Key>
AGRWNSORBOAUIP-UHFFFAOYSA-N

