
 CHEMBL306362

 91 95  0  0  0  0  0  0  0  0999 V2000
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   -0.8399   12.2560   -7.2076 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL306362

>  <PubChem CID>
44314822

>  <Formula>
C36H42FN5O6S

>  <Molecular Weight>
691.819000

>  <IUPAC Name>
2-cyclopropylethyl N-[2-[4-[[2-butyl-6-[[methyl(propan-2-yl)carbamoyl]amino]-4-oxoquinazolin-3-yl]methyl]-3-fluorophenyl]phenyl]sulfonylcarbamate

>  <XlogP>
6.1

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCCCC1=NC2=C(C=C(C=C2)NC(=O)N(C)C(C)C)C(=O)N1CC3=C(C=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OCCC5CC5)F

>  <Isomeric SMILES>
CCCCC1=NC2=C(C=C(C=C2)NC(=O)N(C)C(C)C)C(=O)N1CC3=C(C=C(C=C3)C4=CC=CC=C4S(=O)(=O)NC(=O)OCCC5CC5)F

>  <InChI Std. ID>
InChI=1S/C36H42FN5O6S/c1-5-6-11-33-39-31-17-16-27(38-35(44)41(4)23(2)3)21-29(31)34(43)42(33)22-26-15-14-25(20-30(26)37)28-9-7-8-10-32(28)49(46,47)40-36(45)48-19-18-24-12-13-24/h7-10,14-17,20-21,23-24H,5-6,11-13,18-19,22H2,1-4H3,(H,38,44)(H,40,45)

>  <InChI Key>
COFPUUSXDAODDA-UHFFFAOYSA-N

