HXS
  Mrv0541 02241213442D          

 22 23  0  0  0  0            999 V2000
   -1.0595    2.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    2.6597    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    2.2472    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    1.0097    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    3.4847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0595    1.4222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450    0.1847    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.0595   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7739    0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -0.2278    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0840    0.1847    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7984   -0.2278    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -1.0528    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0840   -2.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -2.7028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695   -3.5278    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -2.2903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3450   -1.4653    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8507    0.4767    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3695    0.3562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  7  1  0  0  0  0
  2  3  1  0  0  0  0
  2  6  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 11  1  0  0  0  0
  8 21  1  6  0  0  0
  9 10  1  0  0  0  0
 11 12  1  0  0  0  0
 11 14  1  1  0  0  0
 11 22  1  1  0  0  0
 12 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 20  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07931

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](CC)(C1=CC=C(O)C=C1)[C@]([H])(CC)C1=CC=C(O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,17-20H,3-4H2,1-2H3/t17-,18+

> <INCHI_KEY>
PBBGSZCBWVPOOL-HDICACEKSA-N

> <FORMULA>
C18H22O2

> <MOLECULAR_WEIGHT>
270.3661

> <EXACT_MASS>
270.161979948

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.0017742377649032923

> <JCHEM_AVERAGE_POLARIZABILITY>
31.31190820380134

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(3R,4S)-4-(4-hydroxyphenyl)hexan-3-yl]phenol

> <ALOGPS_LOGP>
4.98

> <JCHEM_LOGP>
5.365653387333333

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
10.528838560353584

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.92658743011141

> <JCHEM_PKA_STRONGEST_BASIC>
-5.448487635787107

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
82.6572

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.39e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07931

> <SECONDARY_ACCESSION_NUMBERS>
DB08959

> <DRUG_GROUPS>
withdrawn

> <GENERIC_NAME>
Hexestrol

> <SYNONYMS>
4,4'-(1,2-diethylethylene)diphenol; Erythrohexestrol; Hexanoestrol; Hexestrol; Hexoestrolum; Meso-3,4-di(p-hydroxyphenyl)-n-hexane; Meso-hexestrol; Mesohexestrol; Synoestrolum

> <INTERNATIONAL_BRANDS>
Hexoestrol; Synestrol

> <SALTS>
Hexestrol diphosphate sodium

$$$$