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ZINC00930601,ASN 04444971, methyl,2-[[4-(furan-2-ylmethyl)-5-(4-methan

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摘 要:ZINC00930601,ASN 04444971, methyl,2-[[4-(furan-2-ylmethyl)-5-(4-methanesulfonamidophenyl)-1,2,,4-triazol-3-yl]sulfanyl]acetate,Canonical SMILES: COC(=O)CSC1=NN=C(N1CC2=CC=CO2)C3=CC=C(C=C3)NS(=O)(=O)C,InChI: InChI=1/C17H18N4O5S2/c1-25-15(22)11-27-17-1
[Synonyms]
ZINC00930601
ASN 04444971

[Structure]
ZINC00930601,ASN 04444971, methyl,2-[[4-(furan-2-ylmethyl)-5-(4-methan

[ Properties Computed from Structure]
Molecular Weight422.47862 [g/mol]
Molecular FormulaC17H18N4O5S2
XLogP3.1
H-Bond Donor1
H-Bond Acceptor9
Rotatable Bond Count9
Tautomer Count2
Exact Mass422.071861
MonoIsotopic Mass422.071861
Topological Polar Surface Area116
Heavy Atom Count28
Formal Charge0
Complexity622
Isotope Atom Count0
Defined Atom StereoCenter Count0
Undefined Atom StereoCenter Count0
Defined Bond StereoCenter Count0
Undefined Bond StereoCenter Count0
Covalently-Bonded Unit Count1

[ Descriptors Computed from Structure]
IUPAC Name: methyl
2-[[4-(furan-2-ylmethyl)-5-(4-methanesulfonamidophenyl)-1,2,
4-triazol-3-yl]sulfanyl]acetate
Canonical SMILES: COC(=O)CSC1=NN=C(N1CC2=CC=CO2)C3=CC=C(C=C3)NS(=O)(=O)C
InChI: InChI=1/C17H18N4O5S2/c1-25-15(22)11-27-17-19-18-16(21(17)10-14-4-3-9-26-
14)12-5-7-13(8-6-12)20-28(2,23)24/h3-9,20H,10-11H2,1-2H3

 
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