232446
  -OEChem-10051721033D

 40 42  0     0  0  0  0  0  0999 V2000
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    5.0905   -1.6002    0.0048 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108    0.9490   -0.0220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2093    1.8682   -1.2803 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0536    1.9263    1.2084 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4792    2.7197   -1.2310 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2818    2.8429    1.2668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4738    3.6346   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0910   -0.1649   -0.0040 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    0.2535   -0.0146 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5721   -0.6461    1.2118 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9993   -0.0737   -1.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5765   -0.6809   -1.2039 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0038   -0.0391    1.1967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5429   -1.6474    1.2280 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2470   -0.6972   -1.2123 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5474   -1.6823   -1.1878 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2516   -0.6626    1.2035 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0307   -2.1656    0.0282 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8733   -0.9916   -0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    1.3345   -2.2338 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6483    2.5557   -1.3433 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8339    2.5763    1.1775 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0116    1.4164    2.1746 H   0  0  0  0  0  0  0  0  0  0  0  0
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   -1.2090   -0.2861    2.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    0.1203   -2.1819 H   0  0  0  0  0  0  0  0  0  0  0  0
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    5.3746   -1.7277    0.9263 H   0  0  0  0  0  0  0  0  0  0  0  0
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M  END
> <DATABASE_ID>
DB07485

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC1=CC=C(C=C1)C1(CCCCC1)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O2/c19-16-8-4-14(5-9-16)18(12-2-1-3-13-18)15-6-10-17(20)11-7-15/h4-11,19-20H,1-3,12-13H2

> <INCHI_KEY>
SDDLEVPIDBLVHC-UHFFFAOYSA-N

> <FORMULA>
C18H20O2

> <MOLECULAR_WEIGHT>
268.3502

> <EXACT_MASS>
268.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.00259337722675249

> <JCHEM_AVERAGE_POLARIZABILITY>
30.36595267648062

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-(4-hydroxyphenyl)cyclohexyl]phenol

> <ALOGPS_LOGP>
4.77

> <JCHEM_LOGP>
4.914955508333334

> <ALOGPS_LOGS>
-4.28

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.368043646933895

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.759420070857114

> <JCHEM_PKA_STRONGEST_BASIC>
-5.462604261567925

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
91.27590000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.41e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$