Mrv0541 05061306422D          

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    0.7145    7.0125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
CHEM027124

> <DATABASE_NAME>
chemdb

> <SMILES>
CC1OC(OC2=CC=C(CN=C=S)C=C2)C(O)C(O)C1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C16H19NO6S/c1-9-15(22-10(2)18)13(19)14(20)16(21-9)23-12-5-3-11(4-6-12)7-17-8-24/h3-6,9,13-16,19-20H,7H2,1-2H3

> <INCHI_KEY>
WVUZLAMBBZISKM-UHFFFAOYSA-N

> <FORMULA>
C16H19NO6S

> <MOLECULAR_WEIGHT>
353.39

> <EXACT_MASS>
353.093308035

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
36.16578109222257

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4,5-dihydroxy-6-[4-(isothiocyanatomethyl)phenoxy]-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
2.37

> <JCHEM_LOGP>
1.7105251333333338

> <ALOGPS_LOGS>
-3.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.879548787668497

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.260449612559063

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916081753265217

> <JCHEM_POLAR_SURFACE_AREA>
97.58000000000001

> <JCHEM_REFRACTIVITY>
87.67480000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.70e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,5-dihydroxy-6-[4-(isothiocyanatomethyl)phenoxy]-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
4-Hydroxybenzyl isothiocyanate 4''-acetylrhamnoside

> <CAS>
73255-41-1

$$$$