2605
  -OEChem-10051720013D

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M  END
> <DATABASE_ID>
DB02741

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/RWYREGSYPCNZTL-UHFFFAOYSA-N/SDF?record_type=3d

> <SMILES>
CC1(C)CCC(C)(C)C2=C1C=CC(=C2)C(=O)C1=CC2=C(C=C1)C=C(C=C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H26O3/c1-25(2)11-12-26(3,4)22-15-19(9-10-21(22)25)23(27)18-7-5-17-14-20(24(28)29)8-6-16(17)13-18/h5-10,13-15H,11-12H2,1-4H3,(H,28,29)

> <INCHI_KEY>
RWYREGSYPCNZTL-UHFFFAOYSA-N

> <FORMULA>
C26H26O3

> <MOLECULAR_WEIGHT>
386.4828

> <EXACT_MASS>
386.188194698

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
55

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9990276803146951

> <JCHEM_AVERAGE_POLARIZABILITY>
44.76293406931417

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
6-(5,5,8,8-tetramethyl-5,6,7,8-tetrahydronaphthalene-2-carbonyl)naphthalene-2-carboxylic acid

> <ALOGPS_LOGP>
6.38

> <JCHEM_LOGP>
6.706045156666667

> <ALOGPS_LOGS>
-6.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9882315569430715

> <JCHEM_PKA_STRONGEST_BASIC>
-7.4551461036350455

> <JCHEM_POLAR_SURFACE_AREA>
54.37

> <JCHEM_REFRACTIVITY>
115.86949999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.81e-05 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$