
 CHEMBL41234

 60 65  0  0  0  0  0  0  0  0999 V2000
    5.3389    1.2375    0.9530 C   0  0  0  0  0
    4.8811    1.1461    2.3000 O   0  0  0  0  0
    4.5306    2.3754    2.8290 C   0  0  0  0  0
    4.2734    3.4032    1.9971 N   0  0  0  0  0
    3.9590    4.5792    2.6070 C   0  0  0  0  0
    3.9021    4.7330    3.9958 C   0  0  0  0  0
    4.1459    3.6348    4.8302 C   0  0  0  0  0
    4.4595    2.4279    4.2116 C   0  0  0  0  0
    3.5161    6.3582    4.4277 S   0  0  0  0  0
    3.4095    6.8281    2.8032 C   0  0  0  0  0
    3.6436    5.7946    1.9428 C   0  0  0  0  0
    3.5501    6.0122    0.5869 N   0  0  0  0  0
    3.2242    7.2371    0.0584 C   0  0  0  0  0
    3.0881    7.3469   -1.1583 O   0  0  0  0  0
    3.0573    8.2906    0.9589 N   0  0  0  0  0
    3.0921    8.1595    2.3559 C   0  0  0  0  0
    2.8561    9.0977    3.1160 O   0  0  0  0  0
    2.7130    9.6031    0.4156 C   0  0  0  0  0
    1.1885    9.8337    0.4196 C   0  0  0  0  0
    0.7829   11.1481   -0.0922 N   0  0  0  0  0
   -0.6763   11.2782   -0.1662 C   0  0  0  0  0
   -0.9161   12.7825   -0.1815 C   0  0  0  0  0
   -0.6933   13.4167   -1.5549 C   0  0  0  0  0
   -0.8106   14.9349   -1.4540 C   0  0  0  0  0
    0.0845   15.5225   -0.3844 C   0  0  0  0  0
    0.5176   14.7291    0.6992 C   0  0  0  0  0
    0.1126   13.2805    0.8353 C   0  0  0  0  0
    1.2783   12.2818    0.7090 C   0  0  0  0  0
    1.3318   15.3012    1.6885 C   0  0  0  0  0
    1.6956   16.6430    1.6194 C   0  0  0  0  0
    1.2493   17.4345    0.5623 C   0  0  0  0  0
    0.4499   16.8835   -0.4435 C   0  0  0  0  0
   -0.0508   17.5980   -1.5021 O   0  0  0  0  0
    0.6104   18.8151   -1.8212 C   0  0  0  0  0
    5.6909    0.2463    0.6534 H   0  0  0  0  0
    6.1836    1.9293    0.8695 H   0  0  0  0  0
    4.5279    1.5235    0.2761 H   0  0  0  0  0
    4.0987    3.7208    5.9110 H   0  0  0  0  0
    4.6651    1.5415    4.8028 H   0  0  0  0  0
    3.6883    5.2332   -0.0475 H   0  0  0  0  0
    3.0989    9.6980   -0.6066 H   0  0  0  0  0
    3.2201   10.3652    1.0188 H   0  0  0  0  0
    0.7944    9.6853    1.4337 H   0  0  0  0  0
    0.7297    9.0554   -0.2047 H   0  0  0  0  0
   -1.1591   10.8455    0.7201 H   0  0  0  0  0
   -1.0799   10.7831   -1.0554 H   0  0  0  0  0
   -1.9354   13.0115    0.1549 H   0  0  0  0  0
   -1.4350   13.0382   -2.2677 H   0  0  0  0  0
    0.2939   13.1529   -1.9559 H   0  0  0  0  0
   -1.8469   15.2136   -1.2272 H   0  0  0  0  0
   -0.5590   15.3541   -2.4353 H   0  0  0  0  0
   -0.3374   13.1537    1.8322 H   0  0  0  0  0
    2.1428   12.7193    0.1973 H   0  0  0  0  0
    1.6019   11.9831    1.7147 H   0  0  0  0  0
    1.6768   14.7034    2.5299 H   0  0  0  0  0
    2.3168   17.0775    2.3982 H   0  0  0  0  0
    1.5274   18.4830    0.5588 H   0  0  0  0  0
    0.3762   19.5909   -1.0857 H   0  0  0  0  0
    0.2354   19.1532   -2.7924 H   0  0  0  0  0
    1.6927   18.6717   -1.9151 H   0  0  0  0  0
  1  2  1  0  0  0
  1 35  1  0  0  0
  1 36  1  0  0  0
  1 37  1  0  0  0
  2  3  1  0  0  0
  3  8  1  0  0  0
  3  4  2  0  0  0
  4  5  1  0  0  0
  5 11  1  0  0  0
  5  6  2  0  0  0
  6  9  1  0  0  0
  6  7  1  0  0  0
  7  8  2  0  0  0
  7 38  1  0  0  0
  8 39  1  0  0  0
  9 10  1  0  0  0
 10 11  2  0  0  0
 10 16  1  0  0  0
 11 12  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
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 13 14  2  0  0  0
 15 16  1  0  0  0
 15 18  1  0  0  0
 16 17  2  0  0  0
 18 19  1  0  0  0
 18 41  1  0  0  0
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 19 20  1  0  0  0
 19 43  1  0  0  0
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 20 21  1  0  0  0
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 31 32  2  0  0  0
 31 57  1  0  0  0
 32 33  1  0  0  0
 33 34  1  0  0  0
 34 58  1  0  0  0
 34 59  1  0  0  0
 34 60  1  0  0  0
M  END

>  <Chemical Name>
CHEMBL41234

>  <PubChem CID>
10552656

>  <Formula>
C25H26N4O4S

>  <Molecular Weight>
478.567000

>  <IUPAC Name>
3-[2-[(3aR,9bR)-6-methoxy-1,3,3a,4,5,9b-hexahydrobenzo[e]isoindol-2-yl]ethyl]-8-methoxy-1H-pyrido[3,4]thieno[1,3-b]pyrimidine-2,4-dione

>  <XlogP>
3.5

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
COC1=NC2=C(C=C1)SC3=C2NC(=O)N(C3=O)CCN4CC5CCC6=C(C5C4)C=CC=C6OC

>  <Isomeric SMILES>
COC1=NC2=C(C=C1)SC3=C2NC(=O)N(C3=O)CCN4C[C@@H]5CCC6=C([C@@H]5C4)C=CC=C6OC

>  <InChI Std. ID>
InChI=1S/C25H26N4O4S/c1-32-18-5-3-4-15-16(18)7-6-14-12-28(13-17(14)15)10-11-29-24(30)23-22(27-25(29)31)21-19(34-23)8-9-20(26-21)33-2/h3-5,8-9,14,17H,6-7,10-13H2,1-2H3,(H,27,31)/t14-,17+/m0/s1

>  <InChI Key>
FAROOCKBXDFBLT-WMLDXEAASA-N

