
 CHEMBL568334

 71 76  0  0  0  0  0  0  0  0999 V2000
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M  END

>  <Chemical Name>
CHEMBL568334

>  <PubChem CID>
44610759

>  <Formula>
C30H31N5O4S

>  <Molecular Weight>
557.669000

>  <IUPAC Name>
(2S,4S)-1-[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]-4-hydroxypyrrolidine-2-carboxylic acid

>  <XlogP>
5.0

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
CCC1=CC2=C(N=C(N=C2S1)N3CC(CC3C(=O)O)O)N4CCN(CC4)C(=O)C5=CC=C(C=C5)C6=CC=CC=C6

>  <Isomeric SMILES>
CCC1=CC2=C(N=C(N=C2S1)N3C[C@H](C[C@H]3C(=O)O)O)N4CCN(CC4)C(=O)C5=CC=C(C=C5)C6=CC=CC=C6

>  <InChI Std. ID>
InChI=1S/C30H31N5O4S/c1-2-23-17-24-26(31-30(32-27(24)40-23)35-18-22(36)16-25(35)29(38)39)33-12-14-34(15-13-33)28(37)21-10-8-20(9-11-21)19-6-4-3-5-7-19/h3-11,17,22,25,36H,2,12-16,18H2,1H3,(H,38,39)/t22-,25-/m0/s1

>  <InChI Key>
BUKQVIJBXGVITH-DHLKQENFSA-N

