Mrv0541 05061306152D          

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   -2.7984    1.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984    1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129    0.7108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    1.1233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    1.9483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0839    0.7108    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3708    2.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.0852    1.9483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3708    3.1858    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
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   -4.9418    2.3608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7984   -3.0017    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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 11 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM026771

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=S)NCC1=CC=C(OC2OC(C)C(OC(C)=O)C(O)C2O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H25NO7S/c1-4-23-18(27)19-9-12-5-7-13(8-6-12)26-17-15(22)14(21)16(10(2)24-17)25-11(3)20/h5-8,10,14-17,21-22H,4,9H2,1-3H3,(H,19,27)

> <INCHI_KEY>
NZQNGCULBWTLGQ-UHFFFAOYSA-N

> <FORMULA>
C18H25NO7S

> <MOLECULAR_WEIGHT>
399.459

> <EXACT_MASS>
399.135172849

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
41.32973797028549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
6-(4-{[(ethoxymethanethioyl)amino]methyl}phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <ALOGPS_LOGP>
1.66

> <JCHEM_LOGP>
1.7002314919999995

> <ALOGPS_LOGS>
-3.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.260564082144649

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.691865181857384

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6916081753265075

> <JCHEM_POLAR_SURFACE_AREA>
106.48000000000002

> <JCHEM_REFRACTIVITY>
100.07140000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.44e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-(4-{[(ethoxymethanethioyl)amino]methyl}phenoxy)-4,5-dihydroxy-2-methyloxan-3-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Niaziminin B

> <CAS>
147921-21-9

$$$$