
 ASN 04450772

 63 66  0  0  0  0  0  0  0  0999 V2000
    1.0063    0.2290   -1.1116 C   0  0  0  0  0
    2.4217    0.2115   -0.9527 O   0  0  0  0  0
    3.0052    1.4478   -0.9106 C   0  0  0  0  0
    2.4307    2.5783   -0.3330 C   0  0  0  0  0
    3.1118    3.8001   -0.3596 C   0  0  0  0  0
    4.3803    3.9079   -0.9520 C   0  0  0  0  0
    4.9501    2.7574   -1.5143 C   0  0  0  0  0
    4.2753    1.5350   -1.4756 C   0  0  0  0  0
    5.0258    5.2683   -1.0561 C   0  0  0  0  0
    6.4709    5.2384   -1.1012 N   0  0  0  0  0
    7.1597    5.2729   -2.3009 C   0  0  0  0  0
    6.5842    5.2761   -3.3876 O   0  0  0  0  0
    8.7002    5.4347   -2.1535 C   0  0  0  0  0
    9.4411    4.4215   -3.0262 C   0  0  0  0  0
    9.6999    4.6613   -4.3849 C   0  0  0  0  0
   10.3890    3.7202   -5.1537 C   0  0  0  0  0
   10.8128    2.5308   -4.5752 C   0  0  0  0  0
   10.5495    2.2578   -3.2385 C   0  0  0  0  0
    9.8644    3.2006   -2.4678 C   0  0  0  0  0
   11.4923    1.6472   -5.3604 O   0  0  0  0  0
    9.2146    6.8177   -2.3441 N   0  0  0  0  0
    8.3513    7.7883   -3.0296 C   0  0  0  0  0
    7.4697    8.5171   -2.0768 C   0  0  0  0  0
    7.3137    8.5405   -0.7043 C   0  0  0  0  0
    6.2854    9.4742   -0.4305 C   0  0  0  0  0
    5.8880    9.9736   -1.6472 C   0  0  0  0  0
    6.5976    9.3986   -2.6498 O   0  0  0  0  0
   10.3987    7.1395   -1.6553 C   0  0  0  0  0
   10.9061    6.2986   -0.9066 O   0  0  0  0  0
   10.9881    8.4660   -1.7298 C   0  0  0  0  0
   11.5211    9.2185   -0.6978 C   0  0  0  0  0
   12.0765   10.4608   -1.1828 C   0  0  0  0  0
   12.0085   10.6239   -2.5143 N   0  0  0  0  0
   11.3914    9.2462   -3.1904 S   0  0  0  0  0
   12.7119   11.4966   -0.3507 C   0  0  0  0  0
   12.9583   11.3629    0.8459 O   0  0  0  0  0
   13.0345   12.6532   -1.0085 N   0  0  0  0  0
   11.5190    8.8223    0.6027 N   0  0  0  0  0
    0.6912   -0.7776   -1.4028 H   0  0  0  0  0
    0.6976    0.9178   -1.9065 H   0  0  0  0  0
    0.5112    0.4742   -0.1672 H   0  0  0  0  0
    1.4570    2.5358    0.1434 H   0  0  0  0  0
    2.6331    4.6761    0.0740 H   0  0  0  0  0
    5.9135    2.7981   -2.0158 H   0  0  0  0  0
    4.7298    0.6546   -1.9226 H   0  0  0  0  0
    4.7697    5.8650   -0.1727 H   0  0  0  0  0
    4.6346    5.7856   -1.9390 H   0  0  0  0  0
    6.9683    5.1664   -0.2243 H   0  0  0  0  0
    8.9229    5.1681   -1.1112 H   0  0  0  0  0
    9.3660    5.5798   -4.8601 H   0  0  0  0  0
   10.5937    3.9154   -6.2026 H   0  0  0  0  0
   10.8688    1.3271   -2.7801 H   0  0  0  0  0
    9.6736    2.9777   -1.4198 H   0  0  0  0  0
   11.7592    0.8901   -4.8140 H   0  0  0  0  0
    7.7662    7.2875   -3.8049 H   0  0  0  0  0
    8.9448    8.5187   -3.5728 H   0  0  0  0  0
    7.8735    7.9590    0.0147 H   0  0  0  0  0
    5.8898    9.7582    0.5344 H   0  0  0  0  0
    5.1548   10.7064   -1.9547 H   0  0  0  0  0
   12.8503   12.7314   -2.0014 H   0  0  0  0  0
   13.5000   13.3947   -0.5083 H   0  0  0  0  0
   11.4831    7.8231    0.8140 H   0  0  0  0  0
   12.1087    9.3308    1.2688 H   0  0  0  0  0
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M  END

>  <Chemical Name>
ASN 04450772

>  <PubChem CID>
3188786

>  <Formula>
C26H25N5O6S

>  <Molecular Weight>
535.575000

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

>  <XlogP>
2.6

>  <Hydrogen Bond Donors>
4

>  <Hydrogen Bond Acceptors>
9

>  <Canonical SMILES>
COC1=CC=C(C=C1)CNC(=O)C(C2=CC=C(C=C2)O)N(CC3=CC=CO3)C(=O)C4=C(C(=NS4)C(=O)N)N

>  <Isomeric SMILES>
COC1=CC=C(C=C1)CNC(=O)C(C2=CC=C(C=C2)O)N(CC3=CC=CO3)C(=O)C4=C(C(=NS4)C(=O)N)N

>  <InChI Std. ID>
InChI=1S/C26H25N5O6S/c1-36-18-10-4-15(5-11-18)13-29-25(34)22(16-6-8-17(32)9-7-16)31(14-19-3-2-12-37-19)26(35)23-20(27)21(24(28)33)30-38-23/h2-12,22,32H,13-14,27H2,1H3,(H2,28,33)(H,29,34)

>  <InChI Key>
TVONKIFIPYRNRD-UHFFFAOYSA-N

