Mrv0541 02241203542D          

 22 23  0  0  1  0            999 V2000
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   12.4886  -10.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7741  -13.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3452   -9.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7741  -14.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3452   -8.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0596  -12.5700    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0596  -10.9200    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3452  -13.8075    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7741   -9.6825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7741  -12.1575    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.7741  -11.3325    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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   11.0596  -15.0450    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3452  -14.6325    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7741   -8.8575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0596  -15.8700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.0596   -7.6200    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6307  -15.0450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.4886   -8.4450    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  5  1  0  0  0  0
  4 14  2  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0012270

> <DATABASE_NAME>
bmdb

> <SMILES>
C[C@@H](CC1=CC=C(O)C(O)=C1)[C@@H](C)CC1=CC=C(O)C(O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O4/c1-11(7-13-3-5-15(19)17(21)9-13)12(2)8-14-4-6-16(20)18(22)10-14/h3-6,9-12,19-22H,7-8H2,1-2H3/t11-,12-/m0/s1

> <INCHI_KEY>
HCZKYJDFEPMADG-RYUDHWBXSA-N

> <FORMULA>
C18H22O4

> <MOLECULAR_WEIGHT>
302.3649

> <EXACT_MASS>
302.151809192

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
32.3704700025144

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2S,3S)-3-[(3,4-dihydroxyphenyl)methyl]-2-methylbutyl]benzene-1,2-diol

> <ALOGPS_LOGP>
3.44

> <JCHEM_LOGP>
4.758522743999999

> <ALOGPS_LOGS>
-4.35

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.808299093340917

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.206546692580925

> <JCHEM_PKA_STRONGEST_BASIC>
-6.25042985340511

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
86.61899999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2S,3S)-3-[(3,4-dihydroxyphenyl)methyl]-2-methylbutyl]benzene-1,2-diol

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0012270

> <GENERIC_NAME>
Nordihydroguaiaretate

$$$$