
 CHEMBL401418

100106  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL401418

>  <PubChem CID>
44444649

>  <Formula>
C37H54N6O2S

>  <Molecular Weight>
646.939000

>  <IUPAC Name>
1-(7-azabicyclo[2.2.1]heptan-7-yl)-2-[5-(3,5-dimethylphenyl)-4-[2-[4-(2-hydroxy-3-piperazin-1-ylpropyl)piperazin-1-yl]ethyl]-6H-thieno[2,3-b]pyrrol-2-yl]-2-methylpropan-1-one

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
7

>  <Canonical SMILES>
CC1=CC(=CC(=C1)C2=C(C3=C(N2)SC(=C3)C(C)(C)C(=O)N4C5CCC4CC5)CCN6CCN(CC6)CC(CN7CCNCC7)O)C

>  <Isomeric SMILES>
CC1=CC(=CC(=C1)C2=C(C3=C(N2)SC(=C3)C(C)(C)C(=O)N4C5CCC4CC5)CCN6CCN(CC6)CC(CN7CCNCC7)O)C

>  <InChI Std. ID>
InChI=1S/C37H54N6O2S/c1-25-19-26(2)21-27(20-25)34-31(9-12-40-15-17-42(18-16-40)24-30(44)23-41-13-10-38-11-14-41)32-22-33(46-35(32)39-34)37(3,4)36(45)43-28-5-6-29(43)8-7-28/h19-22,28-30,38-39,44H,5-18,23-24H2,1-4H3

>  <InChI Key>
AGZBTOKWUUPEBM-UHFFFAOYSA-N

