
 CHEMBL42044

 80 84  0  0  0  0  0  0  0  0999 V2000
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    6.8473    2.4314    9.6767 H   0  0  0  0  0
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    8.9975    6.0478    8.4701 H   0  0  0  0  0
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   11.1824    7.7224   13.2056 H   0  0  0  0  0
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    7.2807   13.3370   11.9262 H   0  0  0  0  0
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    4.2707   10.6153   10.5278 H   0  0  0  0  0
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M  END

>  <Chemical Name>
CHEMBL42044

>  <PubChem CID>
44289062

>  <Formula>
C33H36Cl2N4O4S

>  <Molecular Weight>
655.635000

>  <IUPAC Name>
2-[(2R,5R)-2-(2,4-dichlorophenyl)-3-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]-4-oxo-1,3-thiazolidin-5-yl]-N-[(3-phenylphenyl)methyl]acetamide

>  <XlogP>
4.8

>  <Hydrogen Bond Donors>
2

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
C1COCCN1CCCNC(=O)CN2C(SC(C2=O)CC(=O)NCC3=CC=CC(=C3)C4=CC=CC=C4)C5=C(C=C(C=C5)Cl)Cl

>  <Isomeric SMILES>
C1COCCN1CCCNC(=O)CN2[C@H](S[C@@H](C2=O)CC(=O)NCC3=CC=CC(=C3)C4=CC=CC=C4)C5=C(C=C(C=C5)Cl)Cl

>  <InChI Std. ID>
InChI=1S/C33H36Cl2N4O4S/c34-26-10-11-27(28(35)19-26)33-39(22-31(41)36-12-5-13-38-14-16-43-17-15-38)32(42)29(44-33)20-30(40)37-21-23-6-4-9-25(18-23)24-7-2-1-3-8-24/h1-4,6-11,18-19,29,33H,5,12-17,20-22H2,(H,36,41)(H,37,40)/t29-,33-/m1/s1

>  <InChI Key>
DAJVHWOALRPGOB-CYTLCNBWSA-N

