
 CHEMBL211731

 82 86  0  0  0  0  0  0  0  0999 V2000
    3.3010   -1.3367   -2.4381 C   0  0  0  0  0
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    6.5657    2.3047   -1.1064 H   0  0  0  0  0
    7.2232    4.6087   -1.1279 H   0  0  0  0  0
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    2.4208    3.4820   -0.8255 H   0  0  0  0  0
    8.4595   11.8167   -2.0324 H   0  0  0  0  0
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    6.0251   15.3715    0.3796 H   0  0  0  0  0
    3.6686   15.1056   -1.5657 H   0  0  0  0  0
    5.3311   15.5175   -1.9983 H   0  0  0  0  0
    4.3778   16.6353   -1.0115 H   0  0  0  0  0
    3.1268   14.5355    0.9455 H   0  0  0  0  0
    3.8608   16.0827    1.4117 H   0  0  0  0  0
    4.4481   14.5664    2.1181 H   0  0  0  0  0
    9.7739   10.2419   -2.9872 H   0  0  0  0  0
    9.1205    8.6719   -3.3601 H   0  0  0  0  0
   12.5651    6.3946   -1.1914 H   0  0  0  0  0
   12.7100    7.3364    1.1142 H   0  0  0  0  0
   11.2357    9.2466    1.7408 H   0  0  0  0  0
    3.1419    8.0401    0.1546 H   0  0  0  0  0
    4.1945    8.9927    1.2044 H   0  0  0  0  0
    6.3477    6.8349    1.6292 H   0  0  0  0  0
    5.5880    6.0592    2.9806 H   0  0  0  0  0
    5.6622    7.8359    2.9206 H   0  0  0  0  0
    2.1495    7.1407    2.0551 H   0  0  0  0  0
    3.1979    7.9991    3.1689 H   0  0  0  0  0
    2.4082    4.4932    1.9924 H   0  0  0  0  0
    2.2249    2.5633    3.5317 H   0  0  0  0  0
    2.7154    2.8462    5.9470 H   0  0  0  0  0
    3.3814    5.0680    6.8245 H   0  0  0  0  0
    3.5555    7.0035    5.3031 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL211731

>  <PubChem CID>
11592658

>  <Formula>
C36H36F2N4O3S

>  <Molecular Weight>
642.766000

>  <IUPAC Name>
3-[[benzyl(methyl)amino]methyl]-7-[(2,6-difluorophenyl)methyl]-4-oxo-2-[4-(propanoylamino)phenyl]-N-propan-2-ylthieno[2,3-b]pyridine-5-carboxamide

>  <XlogP>
6.9

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
CCC(=O)NC1=CC=C(C=C1)C2=C(C3=C(S2)N(C=C(C3=O)C(=O)NC(C)C)CC4=C(C=CC=C4F)F)CN(C)CC5=CC=CC=C5

>  <Isomeric SMILES>
CCC(=O)NC1=CC=C(C=C1)C2=C(C3=C(S2)N(C=C(C3=O)C(=O)NC(C)C)CC4=C(C=CC=C4F)F)CN(C)CC5=CC=CC=C5

>  <InChI Std. ID>
InChI=1S/C36H36F2N4O3S/c1-5-31(43)40-25-16-14-24(15-17-25)34-27(19-41(4)18-23-10-7-6-8-11-23)32-33(44)28(35(45)39-22(2)3)21-42(36(32)46-34)20-26-29(37)12-9-13-30(26)38/h6-17,21-22H,5,18-20H2,1-4H3,(H,39,45)(H,40,43)

>  <InChI Key>
AOSUFTVXIKYDQL-UHFFFAOYSA-N

