
 MLS001225295

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    3.3451    1.5901   -4.9064 N   0  0  0  0  0
    3.0572    2.1155   -3.3660 S   0  0  0  0  0
    4.3933   -0.2459   -6.1098 C   0  0  0  0  0
    4.9823   -1.3233   -6.1634 O   0  0  0  0  0
    4.0196    0.4058   -7.2548 N   0  0  0  0  0
    5.0534   -1.1582   -3.2724 N   0  0  0  0  0
    4.7492    4.8503    2.3321 H   0  0  0  0  0
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    4.7138    0.8884    4.8571 H   0  0  0  0  0
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    6.4052    1.1312   -2.1245 H   0  0  0  0  0
    8.2332    0.9219    1.4745 H   0  0  0  0  0
   10.0150    2.9863    1.3159 H   0  0  0  0  0
    9.4407    4.2044   -1.0960 H   0  0  0  0  0
    8.8785    0.0576   -1.8964 H   0  0  0  0  0
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M  END

>  <Chemical Name>
MLS001225295

>  <PubChem CID>
3180687

>  <Formula>
C24H27N5O5S

>  <Molecular Weight>
497.570000

>  <IUPAC Name>
4-amino-5-N-[2-(cyclohexylamino)-1-(furan-2-yl)-2-oxoethyl]-5-N-(2-methoxyphenyl)-1,2-thiazole-3,5-dicarboxamide

>  <XlogP>
3.3

>  <Hydrogen Bond Donors>
3

>  <Hydrogen Bond Acceptors>
8

>  <Canonical SMILES>
COC1=CC=CC=C1N(C(C2=CC=CO2)C(=O)NC3CCCCC3)C(=O)C4=C(C(=NS4)C(=O)N)N

>  <Isomeric SMILES>
COC1=CC=CC=C1N(C(C2=CC=CO2)C(=O)NC3CCCCC3)C(=O)C4=C(C(=NS4)C(=O)N)N

>  <InChI Std. ID>
InChI=1S/C24H27N5O5S/c1-33-16-11-6-5-10-15(16)29(24(32)21-18(25)19(22(26)30)28-35-21)20(17-12-7-13-34-17)23(31)27-14-8-3-2-4-9-14/h5-7,10-14,20H,2-4,8-9,25H2,1H3,(H2,26,30)(H,27,31)

>  <InChI Key>
AJIYPQQWLOFUGX-UHFFFAOYSA-N

