66237
  -OEChem-10051722573D

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    2.7705    0.5764   -2.1276 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.3234    0.4028    1.4561 H   0  0  0  0  0  0  0  0  0  0  0  0
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    3.1664   -1.8328    3.1859 H   0  0  0  0  0  0  0  0  0  0  0  0
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    1.6619   -1.4798    2.3695 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0509    0.1633    1.5403 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3653   -1.4573    2.1652 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB13008

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)(C)C1=CC(=CC=C1O)C(C)(C)C1=CC=C(O)C(=C1)C(C)(C)C

> <INCHI_IDENTIFIER>
InChI=1S/C23H32O2/c1-21(2,3)17-13-15(9-11-19(17)24)23(7,8)16-10-12-20(25)18(14-16)22(4,5)6/h9-14,24-25H,1-8H3

> <INCHI_KEY>
ZDRSNHRWLQQICP-UHFFFAOYSA-N

> <FORMULA>
C23H32O2

> <MOLECULAR_WEIGHT>
340.507

> <EXACT_MASS>
340.24023027

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
57

> <JCHEM_AVERAGE_POLARIZABILITY>
40.48044691631881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl]phenol

> <ALOGPS_LOGP>
6.55

> <JCHEM_LOGP>
7.135087957333333

> <ALOGPS_LOGS>
-5.70

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.010272469611298

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.402091781025016

> <JCHEM_PKA_STRONGEST_BASIC>
-5.02201443858477

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
116.6069

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
6.72e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-tert-butyl-4-[2-(3-tert-butyl-4-hydroxyphenyl)propan-2-yl]phenol

> <JCHEM_VEBER_RULE>
0

$$$$