
 CHEMBL13735

 49 52  0  0  0  0  0  0  0  0999 V2000
    7.7935    2.9532   -0.8859 C   0  0  0  0  0
    6.8159    1.9335   -0.7410 O   0  0  0  0  0
    5.5629    2.2890   -0.3114 C   0  0  0  0  0
    5.2848    3.5399    0.2616 C   0  0  0  0  0
    4.0207    3.8246    0.7801 C   0  0  0  0  0
    3.0215    2.8617    0.7377 C   0  0  0  0  0
    3.2824    1.6208    0.1571 C   0  0  0  0  0
    4.5419    1.3092   -0.3916 C   0  0  0  0  0
    4.6728    0.0168   -0.9531 N   0  0  0  0  0
    5.0281   -0.9834    0.0757 C   0  0  0  0  0
    5.0764   -2.4118   -0.5296 C   0  0  0  0  0
    5.9176   -2.5615   -1.7484 N   0  0  0  0  0
    5.4398   -1.5470   -2.7245 C   0  0  0  0  0
    5.4552   -0.0909   -2.2017 C   0  0  0  0  0
    7.3450   -2.4062   -1.3952 C   0  0  0  0  0
    8.3368   -2.6167   -2.5573 C   0  0  0  0  0
    9.7176   -2.4192   -2.1174 N   0  0  0  0  0
   10.3997   -3.5364   -1.6119 C   0  0  0  0  0
    9.9123   -4.6582   -1.5182 O   0  0  0  0  0
   11.7532   -3.2640   -1.1791 C   0  0  0  0  0
   12.2212   -1.9880   -1.2444 C   0  0  0  0  0
   11.5043   -0.9249   -1.6912 N   0  0  0  0  0
   10.2168   -1.1113   -2.1282 C   0  0  0  0  0
    9.5623   -0.1362   -2.4986 O   0  0  0  0  0
   13.7978   -1.7766   -0.7114 S   0  0  0  0  0
   13.9228   -3.4586   -0.3600 C   0  0  0  0  0
   12.7533   -4.1366   -0.6549 C   0  0  0  0  0
    8.6738    2.5071   -1.3588 H   0  0  0  0  0
    8.1028    3.3381    0.0909 H   0  0  0  0  0
    7.4397    3.7593   -1.5372 H   0  0  0  0  0
    6.0431    4.3115    0.3389 H   0  0  0  0  0
    3.8235    4.7949    1.2280 H   0  0  0  0  0
    2.0392    3.0716    1.1513 H   0  0  0  0  0
    2.4891    0.8776    0.1170 H   0  0  0  0  0
    4.2769   -0.9862    0.8759 H   0  0  0  0  0
    5.9935   -0.7369    0.5343 H   0  0  0  0  0
    5.4017   -3.1244    0.2385 H   0  0  0  0  0
    4.0529   -2.7132   -0.7922 H   0  0  0  0  0
    6.0101   -1.6120   -3.6569 H   0  0  0  0  0
    4.4100   -1.8082   -3.0047 H   0  0  0  0  0
    6.5011    0.1940   -2.0761 H   0  0  0  0  0
    5.0175    0.5623   -2.9661 H   0  0  0  0  0
    7.5852   -3.1534   -0.6267 H   0  0  0  0  0
    7.5445   -1.4335   -0.9322 H   0  0  0  0  0
    8.1369   -1.9131   -3.3716 H   0  0  0  0  0
    8.2210   -3.6271   -2.9662 H   0  0  0  0  0
   11.8951    0.0068   -1.6982 H   0  0  0  0  0
   14.8414   -3.8625    0.0444 H   0  0  0  0  0
   12.6201   -5.2021   -0.5048 H   0  0  0  0  0
  1  2  1  0  0  0
  1 28  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  2  3  1  0  0  0
  3  4  2  0  0  0
  3  8  1  0  0  0
  4  5  1  0  0  0
  4 31  1  0  0  0
  5  6  2  0  0  0
  5 32  1  0  0  0
  6  7  1  0  0  0
  6 33  1  0  0  0
  7  8  2  0  0  0
  7 34  1  0  0  0
  8  9  1  0  0  0
  9 14  1  0  0  0
  9 10  1  0  0  0
 10 11  1  0  0  0
 10 35  1  0  0  0
 10 36  1  0  0  0
 11 12  1  0  0  0
 11 37  1  0  0  0
 11 38  1  0  0  0
 12 13  1  0  0  0
 12 15  1  0  0  0
 13 14  1  0  0  0
 13 39  1  0  0  0
 13 40  1  0  0  0
 14 41  1  0  0  0
 14 42  1  0  0  0
 15 16  1  0  0  0
 15 43  1  0  0  0
 15 44  1  0  0  0
 16 17  1  0  0  0
 16 45  1  0  0  0
 16 46  1  0  0  0
 17 23  1  0  0  0
 17 18  1  0  0  0
 18 20  1  0  0  0
 18 19  2  0  0  0
 20 21  2  0  0  0
 20 27  1  0  0  0
 21 22  1  0  0  0
 21 25  1  0  0  0
 22 23  1  0  0  0
 22 47  1  0  0  0
 23 24  2  0  0  0
 25 26  1  0  0  0
 26 27  2  0  0  0
 26 48  1  0  0  0
 27 49  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL13735

>  <PubChem CID>
13911290

>  <Formula>
C19H22N4O3S

>  <Molecular Weight>
386.470000

>  <IUPAC Name>
3-[2-[4-(2-methoxyphenyl)piperazin-1-yl]ethyl]-1H-thieno[2,3-d]pyrimidine-2,4-dione

>  <XlogP>
2.2

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)C4=C(NC3=O)SC=C4

>  <Isomeric SMILES>
COC1=CC=CC=C1N2CCN(CC2)CCN3C(=O)C4=C(NC3=O)SC=C4

>  <InChI Std. ID>
InChI=1S/C19H22N4O3S/c1-26-16-5-3-2-4-15(16)22-10-7-21(8-11-22)9-12-23-18(24)14-6-13-27-17(14)20-19(23)25/h2-6,13H,7-12H2,1H3,(H,20,25)

>  <InChI Key>
HESSOZXPIKFUEI-UHFFFAOYSA-N

