
 CHEMBL441675

 75 79  0  0  0  0  0  0  0  0999 V2000
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   -5.3352    7.3049   -4.7530 H   0  0  0  0  0
   -5.8136    9.1958   -6.2112 H   0  0  0  0  0
   -8.1511    9.7714   -6.8027 H   0  0  0  0  0
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  -10.5546    6.0334   -5.3288 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL441675

>  <PubChem CID>
44395899

>  <Formula>
C30H36ClN5O2S

>  <Molecular Weight>
566.161000

>  <IUPAC Name>
N-[(2R)-3-(4-chlorophenyl)-1-oxo-1-[4-[2-[(2-thiophen-2-ylethylamino)methyl]phenyl]piperazin-1-yl]propan-2-yl]azetidine-2-carboxamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1CNC1C(=O)NC(CC2=CC=C(C=C2)Cl)C(=O)N3CCN(CC3)C4=CC=CC=C4CNCCC5=CC=CS5

>  <Isomeric SMILES>
C1CNC1C(=O)N[C@H](CC2=CC=C(C=C2)Cl)C(=O)N3CCN(CC3)C4=CC=CC=C4CNCCC5=CC=CS5

>  <InChI Std. ID>
InChI=1S/C30H36ClN5O2S/c31-24-9-7-22(8-10-24)20-27(34-29(37)26-12-14-33-26)30(38)36-17-15-35(16-18-36)28-6-2-1-4-23(28)21-32-13-11-25-5-3-19-39-25/h1-10,19,26-27,32-33H,11-18,20-21H2,(H,34,37)/t26?,27-/m1/s1

>  <InChI Key>
ADKXRZJLKVSHGB-SSYAZFEXSA-N

