
 CHEMBL594507

 52 54  0  0  0  0  0  0  0  0999 V2000
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    4.4917    3.1847    3.5522 C   0  0  0  0  0
    4.2634    2.6680    2.2802 C   0  0  0  0  0
    3.2835    1.6908    2.0947 C   0  0  0  0  0
    5.6825    4.4053    3.7767 Cl  0  0  0  0  0
    1.6513   -1.0966    3.8075 C   0  0  0  0  0
    0.7476   -1.6056    4.4620 O   0  0  0  0  0
    2.9354   -1.6059    3.7015 N   0  0  0  0  0
    3.3157   -2.7523    4.3457 C   0  0  0  0  0
    2.6034   -3.5573    5.0815 N   0  0  0  0  0
    3.4018   -4.5868    5.5319 C   0  0  0  0  0
    4.7311   -4.5943    5.1176 C   0  0  0  0  0
    4.9505   -3.1768    4.1336 S   0  0  0  0  0
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    5.2249   -7.8113    4.7577 C   0  0  0  0  0
    6.7566   -7.8938    3.8587 S   0  0  0  0  0
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    0.2505    1.8713    1.0823 H   0  0  0  0  0
    0.4512    2.8724    2.5345 H   0  0  0  0  0
   -1.1586    2.3980    2.0109 H   0  0  0  0  0
   -0.5515    0.2784    5.0532 H   0  0  0  0  0
   -1.5977    1.4764    4.3141 H   0  0  0  0  0
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    6.1673   -7.1907    6.5976 H   0  0  0  0  0
    4.9924   -8.8220    5.1056 H   0  0  0  0  0
    4.4479   -7.4891    4.0571 H   0  0  0  0  0
    8.1677   -6.1588    3.1357 H   0  0  0  0  0
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    7.7908   -5.8155    5.5785 H   0  0  0  0  0
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  6  7  2  0  0  0
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M  END

>  <Chemical Name>
CHEMBL594507

>  <PubChem CID>
46226311

>  <Formula>
C19H24ClN3O3S2

>  <Molecular Weight>
441.989000

>  <IUPAC Name>
(2S)-2-(4-chlorophenyl)-N-[5-(1,1-dioxo-1,4-thiazinan-4-yl)-1,3-thiazol-2-yl]-3,3-dimethylbutanamide

>  <XlogP>
4.1

>  <Hydrogen Bond Donors>
1

>  <Hydrogen Bond Acceptors>
6

>  <Canonical SMILES>
CC(C)(C)C(C1=CC=C(C=C1)Cl)C(=O)NC2=NC=C(S2)N3CCS(=O)(=O)CC3

>  <Isomeric SMILES>
CC(C)(C)[C@@H](C1=CC=C(C=C1)Cl)C(=O)NC2=NC=C(S2)N3CCS(=O)(=O)CC3

>  <InChI Std. ID>
InChI=1S/C19H24ClN3O3S2/c1-19(2,3)16(13-4-6-14(20)7-5-13)17(24)22-18-21-12-15(27-18)23-8-10-28(25,26)11-9-23/h4-7,12,16H,8-11H2,1-3H3,(H,21,22,24)/t16-/m0/s1

>  <InChI Key>
JIGYQRKEQHMNGA-INIZCTEOSA-N

