
 CHEMBL70924

 77 80  0  0  0  0  0  0  0  0999 V2000
    1.0789   -0.0700    0.6355 C   0  0  0  0  0
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    9.9650    0.9920    2.6953 H   0  0  0  0  0
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    4.3356   -0.9856    3.0944 H   0  0  0  0  0
    5.3504    0.4575    3.2108 H   0  0  0  0  0
    5.9012   -1.1145    3.9067 H   0  0  0  0  0
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    3.6302    4.5395   -3.5731 H   0  0  0  0  0
    1.5675    5.8376   -3.5216 H   0  0  0  0  0
    1.2503    5.1058    0.7365 H   0  0  0  0  0
    3.3051    3.8200    0.6634 H   0  0  0  0  0
   -0.3814    6.7766   -3.5071 H   0  0  0  0  0
   -1.8724    6.8195   -2.5857 H   0  0  0  0  0
   -1.1149    5.2616   -2.9489 H   0  0  0  0  0
   -0.6674    6.1031    0.7680 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL70924

>  <PubChem CID>
19432672

>  <Formula>
C30H34N6O6S

>  <Molecular Weight>
606.698000

>  <IUPAC Name>
1-[2-[6-[(4-tert-butylphenyl)sulfonylamino]-5-(2-methoxyphenoxy)-2-methylpyrimidin-4-yl]oxyethyl]-3-pyridin-2-ylurea

>  <XlogP>
4.9

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
10

>  <Canonical SMILES>
CC1=NC(=C(C(=N1)OCCNC(=O)NC2=CC=CC=N2)OC3=CC=CC=C3OC)NS(=O)(=O)C4=CC=C(C=C4)C(C)(C)C

>  <Isomeric SMILES>
CC1=NC(=C(C(=N1)OCCNC(=O)NC2=CC=CC=N2)OC3=CC=CC=C3OC)NS(=O)(=O)C4=CC=C(C=C4)C(C)(C)C

>  <InChI Std. ID>
InChI=1S/C30H34N6O6S/c1-20-33-27(36-43(38,39)22-15-13-21(14-16-22)30(2,3)4)26(42-24-11-7-6-10-23(24)40-5)28(34-20)41-19-18-32-29(37)35-25-12-8-9-17-31-25/h6-17H,18-19H2,1-5H3,(H,33,34,36)(H2,31,32,35,37)

>  <InChI Key>
AHRRXSCSEHTVQL-UHFFFAOYSA-N

