Mrv0541 02241207492D          

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M  END
> <DATABASE_ID>
CHEM032289

> <DATABASE_NAME>
chemdb

> <SMILES>
COC(=S)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1.CO\C(S)=N/CC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/2C17H23NO7S/c2*1-9-15(24-10(2)19)13(20)14(21)16(23-9)25-12-6-4-11(5-7-12)8-18-17(26)22-3/h2*4-7,9,13-16,20-21H,8H2,1-3H3,(H,18,26)

> <INCHI_KEY>
IQMSLIJFKLWXRI-UHFFFAOYSA-N

> <FORMULA>
C34H46N2O14S2

> <MOLECULAR_WEIGHT>
770.864

> <EXACT_MASS>
770.23904557

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
39.090309967305735

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4,5-dihydroxy-6-(4-{[(E)-[methoxy(sulfanyl)methylidene]amino]methyl}phenoxy)-2-methyloxan-3-yl acetate; 4,5-dihydroxy-6-(4-{[(methoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate

> <JCHEM_LOGP>
1.343423537333333

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.260584244434174

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.762312907595499

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916081753265075

> <JCHEM_POLAR_SURFACE_AREA>
106.48000000000002

> <JCHEM_REFRACTIVITY>
95.3228

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-(4-{[(E)-[methoxy(sulfanyl)methylidene]amino]methyl}phenoxy)-2-methyloxan-3-yl acetate; 4,5-dihydroxy-6-(4-{[(methoxymethanethioyl)amino]methyl}phenoxy)-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Niazicin A

> <CAS>
159768-74-8

$$$$