
 CHEMBL1800667

 83 87  0  0  0  0  0  0  0  0999 V2000
    2.2038    2.5863   -1.4797 C   0  0  0  0  0
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    7.9568    1.0002   -7.9681 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL1800667

>  <PubChem CID>
53389118

>  <Formula>
C33H34F2N6O6S2

>  <Molecular Weight>
712.788000

>  <IUPAC Name>
1-[4-[1-[(2,6-difluorophenyl)methyl]-5-[[methyl-[2-[methyl(methylsulfonyl)amino]ethyl]amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea

>  <XlogP>
3.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
11

>  <Canonical SMILES>
CN(CCN(C)S(=O)(=O)C)CC1=C(SC2=C1C(=O)N(C(=O)N2CC3=C(C=CC=C3F)F)C4=CC=CC=C4)C5=CC=C(C=C5)NC(=O)NOC

>  <Isomeric SMILES>
CN(CCN(C)S(=O)(=O)C)CC1=C(SC2=C1C(=O)N(C(=O)N2CC3=C(C=CC=C3F)F)C4=CC=CC=C4)C5=CC=C(C=C5)NC(=O)NOC

>  <InChI Std. ID>
InChI=1S/C33H34F2N6O6S2/c1-38(17-18-39(2)49(4,45)46)19-25-28-30(42)41(23-9-6-5-7-10-23)33(44)40(20-24-26(34)11-8-12-27(24)35)31(28)48-29(25)21-13-15-22(16-14-21)36-32(43)37-47-3/h5-16H,17-20H2,1-4H3,(H2,36,37,43)

>  <InChI Key>
AUWKQEMLKLOMEF-UHFFFAOYSA-N

