
 SCHEMBL2775820

 68 73  0  0  0  0  0  0  0  0999 V2000
    1.7605   -0.6612    1.6330 C   0  0  0  0  0
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    4.2268    3.0498    0.2092 C   0  0  0  0  0
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    7.1748    5.2869    9.1940 C   0  0  0  0  0
    7.0535    6.3528    8.3046 C   0  0  0  0  0
    7.0453    6.1358    6.9110 C   0  0  0  0  0
    6.8694    7.3269    6.0587 C   0  0  0  0  0
    6.1476    7.4193    4.9928 N   0  0  0  0  0
    6.3069    8.7716    4.5461 O   0  0  0  0  0
    7.1482    9.3716    5.4443 C   0  0  0  0  0
    7.5267   10.5336    5.4063 O   0  0  0  0  0
    7.4883    8.4735    6.3792 N   0  0  0  0  0
    1.3232   -1.6644    1.6379 H   0  0  0  0  0
    1.0325    0.0294    2.0726 H   0  0  0  0  0
    2.6442   -0.6723    2.2799 H   0  0  0  0  0
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    2.3543    5.6646   -2.6234 H   0  0  0  0  0
    2.4993    6.9012   -3.8387 H   0  0  0  0  0
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    0.6380    7.1147   -1.4002 H   0  0  0  0  0
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    5.1732    6.5121   -2.0776 H   0  0  0  0  0
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    6.8806    2.4992    0.5022 H   0  0  0  0  0
    5.3010    2.4689    2.8691 H   0  0  0  0  0
    5.4763    3.0572    5.2110 H   0  0  0  0  0
    8.7021    5.7710    4.3008 H   0  0  0  0  0
    8.4654    5.2459    1.9236 H   0  0  0  0  0
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    6.9213    7.3507    8.7164 H   0  0  0  0  0
    8.1159    8.6750    7.1365 H   0  0  0  0  0
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M  END

>  <Chemical Name>
SCHEMBL2775820

>  <PubChem CID>
136052268

>  <Formula>
C29H28N4O6S

>  <Molecular Weight>
560.625000

>  <IUPAC Name>
6-ethyl-3-[(4-hydroxyoxan-4-yl)methyl]-1-[[4-[2-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenyl]phenyl]methyl]thieno[2,3-d]pyrimidine-2,4-dione

>  <XlogP>
3.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC1=CC2=C(S1)N(C(=O)N(C2=O)CC3(CCOCC3)O)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NOC(=O)N6

>  <Isomeric SMILES>
CCC1=CC2=C(S1)N(C(=O)N(C2=O)CC3(CCOCC3)O)CC4=CC=C(C=C4)C5=CC=CC=C5C6=NOC(=O)N6

>  <InChI Std. ID>
InChI=1S/C29H28N4O6S/c1-2-20-15-23-25(34)33(17-29(37)11-13-38-14-12-29)28(36)32(26(23)40-20)16-18-7-9-19(10-8-18)21-5-3-4-6-22(21)24-30-27(35)39-31-24/h3-10,15,37H,2,11-14,16-17H2,1H3,(H,30,31,35)

>  <InChI Key>
BKKFWGXZFDAGEO-UHFFFAOYSA-N

