L41
  Mrv0541 02241213512D          

 29 30  0  0  0  0            999 V2000
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   -2.1486   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8631   -1.6907    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1486    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4342   -0.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2920   -0.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    1.4237   -0.8657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1382   -0.4532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    2.8527    0.7843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5671    0.3718    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    0.7843    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2816    1.6093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    4.9961    2.8468    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  2  6  1  0  0  0  0
  3  1  1  0  0  0  0
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  4  9  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  2  0  0  0  0
  9 13  1  0  0  0  0
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 27 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08078

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC1=C(OCCCOC2=CC=C(OCC(O)=O)C=C2)C=CC(C(C)=O)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C22H26O7/c1-3-5-19-20(11-10-18(15(2)23)22(19)26)28-13-4-12-27-16-6-8-17(9-7-16)29-14-21(24)25/h6-11,26H,3-5,12-14H2,1-2H3,(H,24,25)

> <INCHI_KEY>
HBBVCKCCQCQCTJ-UHFFFAOYSA-N

> <FORMULA>
C22H26O7

> <MOLECULAR_WEIGHT>
402.4376

> <EXACT_MASS>
402.167853186

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0036186881205034

> <JCHEM_AVERAGE_POLARIZABILITY>
42.83882924695297

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid

> <ALOGPS_LOGP>
3.88

> <JCHEM_LOGP>
4.146536855333332

> <ALOGPS_LOGS>
-4.71

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.417634165137702

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.277506308821075

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3774432324342145

> <JCHEM_POLAR_SURFACE_AREA>
102.29000000000002

> <JCHEM_REFRACTIVITY>
107.1135

> <JCHEM_ROTATABLE_BOND_COUNT>
12

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08078

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
{4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy}acetic acid

$$$$