Mrv2104 06072104292D          

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10001.807510000.4943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.091810000.9049    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.377910000.4943    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.663410000.9049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2326 9998.4309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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 9996.8059 9999.2559    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3779 9999.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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10001.807510002.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.236710002.9694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10002.384910003.4602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.663810002.1444    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
PHUB001385

> <DATABASE_NAME>
phytohub

> <SMILES>
COC1=C(O)C=CC(C[C@@H](CO)[C@H](CO)CC2=CC(OC)=C(O)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1/C20H26O6/c1-25-19-9-13(3-5-17(19)23)7-15(11-21)16(12-22)8-14-4-6-18(24)20(10-14)26-2/h3-6,9-10,15-16,21-24H,7-8,11-12H2,1-2H3/t15-,16-/s2

> <INCHI_KEY>
PUETUDUXMCLALY-MNSHXRSINA-N

> <FORMULA>
C20H26O6

> <MOLECULAR_WEIGHT>
362.422

> <EXACT_MASS>
362.172938557

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0016311814029786964

> <JCHEM_AVERAGE_POLARIZABILITY>
38.645028122138655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2R,3R)-2,3-bis[(4-hydroxy-3-methoxyphenyl)methyl]butane-1,4-diol

> <JCHEM_LOGP>
2.332861082666667

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.565252733196138

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.963198441804694

> <JCHEM_PKA_STRONGEST_BASIC>
-2.6032091933503647

> <JCHEM_POLAR_SURFACE_AREA>
99.38000000000001

> <JCHEM_REFRACTIVITY>
99.287

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <JCHEM_TRADITIONAL_IUPAC>
secoisolariciresinol

> <JCHEM_VEBER_RULE>
0

$$$$