
 CHEMBL2115086

 51 55  0  0  0  0  0  0  0  0999 V2000
    0.8812   -0.1008    0.2926 C   0  0  0  0  0
    2.2984   -0.0176    0.3589 O   0  0  0  0  0
    2.8634    1.2307    0.2912 C   0  0  0  0  0
    2.1378    2.4236    0.2266 C   0  0  0  0  0
    2.7993    3.6499    0.1837 C   0  0  0  0  0
    4.1898    3.6937    0.2068 C   0  0  0  0  0
    4.9420    2.5108    0.2646 C   0  0  0  0  0
    4.2746    1.2684    0.2973 C   0  0  0  0  0
    5.0635   -0.0176    0.4024 C   0  0  0  0  0
    6.4874    0.1155   -0.1249 C   0  0  0  0  0
    7.2016    1.3004    0.5308 C   0  0  0  0  0
    6.4490    2.6100    0.2869 C   0  0  0  0  0
    7.0411    3.0781   -1.0438 C   0  0  0  0  0
    8.4706    2.7649   -0.9143 N   0  0  0  0  0
    8.5774    1.5413   -0.1017 C   0  0  0  0  0
    9.1516    2.6255   -2.2086 C   0  0  0  0  0
    9.1801    3.9244   -3.0375 C   0  0  0  0  0
    9.8554    3.7291   -4.3182 N   0  0  0  0  0
    9.0865    3.2345   -5.3858 C   0  0  0  0  0
    7.8933    2.9595   -5.2695 O   0  0  0  0  0
    9.8379    3.0678   -6.6035 C   0  0  0  0  0
   11.1794    3.3178   -6.6919 C   0  0  0  0  0
   11.6969    3.0774   -7.9886 C   0  0  0  0  0
   10.7063    2.6467   -8.8495 C   0  0  0  0  0
    9.1771    2.5384   -8.0729 S   0  0  0  0  0
   11.8565    3.7434   -5.5759 N   0  0  0  0  0
   11.2329    3.9413   -4.3676 C   0  0  0  0  0
   11.9087    4.2822   -3.3976 O   0  0  0  0  0
    0.6070   -1.1595    0.3316 H   0  0  0  0  0
    0.5042    0.3051   -0.6520 H   0  0  0  0  0
    0.4166    0.3939    1.1517 H   0  0  0  0  0
    1.0535    2.4351    0.2157 H   0  0  0  0  0
    2.2283    4.5736    0.1389 H   0  0  0  0  0
    4.6883    4.6608    0.1850 H   0  0  0  0  0
    5.0844   -0.3241    1.4554 H   0  0  0  0  0
    4.5731   -0.8153   -0.1677 H   0  0  0  0  0
    7.0384   -0.8112    0.0758 H   0  0  0  0  0
    6.4634    0.2346   -1.2161 H   0  0  0  0  0
    7.2974    1.1090    1.6071 H   0  0  0  0  0
    6.7355    3.3158    1.0809 H   0  0  0  0  0
    6.8845    4.1520   -1.1922 H   0  0  0  0  0
    6.5812    2.5458   -1.8869 H   0  0  0  0  0
    8.9101    0.6676   -0.6753 H   0  0  0  0  0
    9.3232    1.7173    0.6820 H   0  0  0  0  0
    8.6910    1.8208   -2.7971 H   0  0  0  0  0
   10.1903    2.3191   -2.0277 H   0  0  0  0  0
    9.6893    4.7133   -2.4712 H   0  0  0  0  0
    8.1615    4.2782   -3.2333 H   0  0  0  0  0
   12.7291    3.2064   -8.2894 H   0  0  0  0  0
   10.8006    2.3874   -9.8955 H   0  0  0  0  0
   12.8537    3.9112   -5.6106 H   0  0  0  0  0
  1  2  1  0  0  0
  1 29  1  0  0  0
  1 30  1  0  0  0
  1 31  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 32  1  0  0  0
  5  6  2  0  0  0
  5 33  1  0  0  0
  6  7  1  0  0  0
  6 34  1  0  0  0
  7 12  1  0  0  0
  7  8  2  0  0  0
  8  9  1  0  0  0
  9 10  1  0  0  0
  9 35  1  0  0  0
  9 36  1  0  0  0
 10 11  1  0  0  0
 10 37  1  0  0  0
 10 38  1  0  0  0
 11 12  1  0  0  0
 11 15  1  0  0  0
 11 39  1  0  0  0
 12 13  1  0  0  0
 12 40  1  0  0  0
 13 14  1  0  0  0
 13 41  1  0  0  0
 13 42  1  0  0  0
 14 16  1  0  0  0
 14 15  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 18  1  0  0  0
 17 47  1  0  0  0
 17 48  1  0  0  0
 18 27  1  0  0  0
 18 19  1  0  0  0
 19 21  1  0  0  0
 19 20  2  0  0  0
 21 25  1  0  0  0
 21 22  2  0  0  0
 22 23  1  0  0  0
 22 26  1  0  0  0
 23 24  2  0  0  0
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 27 28  2  0  0  0
M  END

>  <Chemical Name>
CHEMBL2115086

>  <PubChem CID>
71454559

>  <Formula>
C21H23N3O3S

>  <Molecular Weight>
397.493000

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

>  <XlogP>
2.8

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
5

>  <Canonical SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCN4C(=O)C5=C(C=CS5)NC4=O

>  <Isomeric SMILES>
COC1=CC=CC2=C1CCC3C2CN(C3)CCN4C(=O)C5=C(C=CS5)NC4=O

>  <InChI Std. ID>
InChI=1S/C21H23N3O3S/c1-27-18-4-2-3-14-15(18)6-5-13-11-23(12-16(13)14)8-9-24-20(25)19-17(7-10-28-19)22-21(24)26/h2-4,7,10,13,16H,5-6,8-9,11-12H2,1H3,(H,22,26)

>  <InChI Key>
CAEZRWQRXPFXAO-UHFFFAOYSA-N

