
 CHEMBL388087

 40 43  0  0  0  0  0  0  0  0999 V2000
    1.1277   -0.1825   -0.3277 C   0  0  0  0  0
    2.4303    0.1696   -0.8877 N   0  0  0  0  0
    3.1460   -0.9261   -1.5327 C   0  0  0  0  0
    3.1226    1.2500   -0.3196 C   0  0  0  0  0
    2.5422    2.5215    0.0249 C   0  0  0  0  0
    1.2386    3.1307   -0.1131 C   0  0  0  0  0
    1.1538    4.3956    0.4058 C   0  0  0  0  0
   -0.0485    5.1804    0.4022 C   0  0  0  0  0
   -0.1439    6.3159    0.8638 O   0  0  0  0  0
   -1.1129    4.5177   -0.1983 N   0  0  0  0  0
   -0.9568    3.2484   -0.7173 C   0  0  0  0  0
    0.1216    2.5291   -0.7194 N   0  0  0  0  0
   -2.4004    5.1858   -0.2984 C   0  0  0  0  0
   -3.3508    4.7771    0.8041 C   0  0  0  0  0
   -4.3286    3.7958    0.5829 C   0  0  0  0  0
   -5.2100    3.4303    1.6024 C   0  0  0  0  0
   -5.1214    4.0378    2.8533 C   0  0  0  0  0
   -4.1486    5.0068    3.0885 C   0  0  0  0  0
   -3.2651    5.3731    2.0713 C   0  0  0  0  0
    2.6218    4.9372    1.0329 S   0  0  0  0  0
    3.3901    3.4698    0.6126 C   0  0  0  0  0
    4.7054    3.3480    0.8752 N   0  0  0  0  0
    5.2226    2.1726    0.5079 C   0  0  0  0  0
    4.5083    1.1387   -0.0678 C   0  0  0  0  0
    0.8911    0.3499    0.5989 H   0  0  0  0  0
    1.0922   -1.2502   -0.0798 H   0  0  0  0  0
    0.3447   -0.0028   -1.0710 H   0  0  0  0  0
    2.4549   -1.5342   -2.1272 H   0  0  0  0  0
    3.6114   -1.5825   -0.7885 H   0  0  0  0  0
    3.9125   -0.5561   -2.2222 H   0  0  0  0  0
   -1.8700    2.8339   -1.1737 H   0  0  0  0  0
   -2.8448    4.9413   -1.2715 H   0  0  0  0  0
   -2.2733    6.2748   -0.2841 H   0  0  0  0  0
   -4.4208    3.3122   -0.3870 H   0  0  0  0  0
   -5.9693    2.6737    1.4209 H   0  0  0  0  0
   -5.8113    3.7567    3.6453 H   0  0  0  0  0
   -4.0782    5.4809    4.0647 H   0  0  0  0  0
   -2.5123    6.1342    2.2734 H   0  0  0  0  0
    6.2864    2.0612    0.7021 H   0  0  0  0  0
    5.0503    0.2270   -0.2934 H   0  0  0  0  0
  1  2  1  0  0  0
  1 25  1  0  0  0
  1 26  1  0  0  0
  1 27  1  0  0  0
  2  4  1  0  0  0
  2  3  1  0  0  0
  3 28  1  0  0  0
  3 29  1  0  0  0
  3 30  1  0  0  0
  4 24  1  0  0  0
  4  5  2  0  0  0
  5  6  1  0  0  0
  5 21  1  0  0  0
  6 12  1  0  0  0
  6  7  2  0  0  0
  7  8  1  0  0  0
  7 20  1  0  0  0
  8 10  1  0  0  0
  8  9  2  0  0  0
 10 11  1  0  0  0
 10 13  1  0  0  0
 11 12  2  0  0  0
 11 31  1  0  0  0
 13 14  1  0  0  0
 13 32  1  0  0  0
 13 33  1  0  0  0
 14 15  2  0  0  0
 14 19  1  0  0  0
 15 16  1  0  0  0
 15 34  1  0  0  0
 16 17  2  0  0  0
 16 35  1  0  0  0
 17 18  1  0  0  0
 17 36  1  0  0  0
 18 19  2  0  0  0
 18 37  1  0  0  0
 19 38  1  0  0  0
 20 21  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 23 24  2  0  0  0
 23 39  1  0  0  0
 24 40  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL388087

>  <PubChem CID>
657896

>  <Formula>
C18H16N4OS

>  <Molecular Weight>
336.413000

>  <IUPAC Name>
3-benzyl-9-(dimethylamino)pyrido[1,2]thieno[3,4-d]pyrimidin-4-one

>  <XlogP>
3.1

>  <Hydrogen Bond Donors>
0

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
CN(C)C1=C2C3=C(C(=O)N(C=N3)CC4=CC=CC=C4)SC2=NC=C1

>  <Isomeric SMILES>
CN(C)C1=C2C3=C(C(=O)N(C=N3)CC4=CC=CC=C4)SC2=NC=C1

>  <InChI Std. ID>
InChI=1S/C18H16N4OS/c1-21(2)13-8-9-19-17-14(13)15-16(24-17)18(23)22(11-20-15)10-12-6-4-3-5-7-12/h3-9,11H,10H2,1-2H3

>  <InChI Key>
AVJJIBOWEKYOER-UHFFFAOYSA-N

