448797
  -OEChem-10051720043D

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   -3.8799   -2.4911    0.5399 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1840    1.6962    2.2275 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8795    2.4912    0.5398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3163    0.4074   -1.5172 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3196   -0.4085   -1.5141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3770    1.0465    0.2514 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3766   -1.0464    0.2516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8878    1.6797   -1.5423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8874   -1.6797   -1.5422 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9179    1.9992   -0.6579 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9176   -1.9992   -0.6577 C   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB02881

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)C1=CC(SC2=CC=C(O)C(=C2)C(C)C)=CC=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O2S/c1-11(2)15-9-13(5-7-17(15)19)21-14-6-8-18(20)16(10-14)12(3)4/h5-12,19-20H,1-4H3

> <INCHI_KEY>
NEMLLZAROZVCCE-UHFFFAOYSA-N

> <FORMULA>
C18H22O2S

> <MOLECULAR_WEIGHT>
302.431

> <EXACT_MASS>
302.134050638

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
43

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0051912463525606925

> <JCHEM_AVERAGE_POLARIZABILITY>
34.125917551895114

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-{[4-hydroxy-3-(propan-2-yl)phenyl]sulfanyl}-2-(propan-2-yl)phenol

> <ALOGPS_LOGP>
5.43

> <JCHEM_LOGP>
6.044882937666666

> <ALOGPS_LOGS>
-4.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.066189596537786

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.457293521229717

> <JCHEM_PKA_STRONGEST_BASIC>
-5.721495738234253

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
91.08550000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.73e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$