Mrv1652309272007402D          

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10025.665810023.6708    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10026.382010023.2570    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.098010026.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10027.812110025.7335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10028.528210026.1462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10029.242210025.7335    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10022.094110027.3844    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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10021.379210024.4962    0.0000 O   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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M  END
> <DATABASE_ID>
CDB005041

> <DATABASE_NAME>
CDB

> <SMILES>
COC1=C(O[C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)C=CC(\C=C\CO)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H22O8/c1-22-11-7-9(3-2-6-17)4-5-10(11)23-16-15(21)14(20)13(19)12(8-18)24-16/h2-5,7,12-21H,6,8H2,1H3/b3-2+/t12-,13-,14+,15-,16-/m1/s1

> <INCHI_KEY>
SFLMUHDGSQZDOW-FAOXUISGSA-N

> <FORMULA>
C16H22O8

> <MOLECULAR_WEIGHT>
342.3411

> <EXACT_MASS>
342.13146768

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_POLARIZABILITY>
34.61385649034087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S,5R,6S)-2-(hydroxymethyl)-6-{4-[(1E)-3-hydroxyprop-1-en-1-yl]-2-methoxyphenoxy}oxane-3,4,5-triol

> <ALOGPS_LOGP>
-0.36

> <JCHEM_LOGP>
-0.9134929586666661

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.194585346172172

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.199850891587376

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5263612950507337

> <JCHEM_POLAR_SURFACE_AREA>
128.84

> <JCHEM_REFRACTIVITY>
83.78099999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.74e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
coniferin

> <JCHEM_VEBER_RULE>
0

> <Cannabis Database ID>
CDB005041

> <GENERIC_NAME>
Coniferin

$$$$