255
  Mrv0541 02231214332D          

 20 21  0  0  0  0            999 V2000
    3.7935    3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -3.5063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -2.6813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  2  3  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  2  0  0  0  0
  7 13  1  0  0  0  0
  8 12  2  0  0  0  0
  8 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 14 18  2  0  0  0  0
 15 19  2  0  0  0  0
 16 20  2  0  0  0  0
 17 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DRUGBANK_ID>
DB00255

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Diethylstilbestrol

> <SYNONYMS>
DES; Diethylstilbesterol; Diethylstilbestrol BP; Diethylstilboesterol; Dietilestilbestrol; Percutatrine oestrogenique iscovesco; Rcra waste number U089; trans-Diethylstilbesterol; trans-Diethylstilbestrol; trans-Diethylstilboesterol

> <BRANDS>
Acnestrol; Agostilben; Antigestil; Bio-des; Bufon; Climaterine; Comestrol; Comestrol estrobene; Cyren; Cyren A; Dawe's destrol; Desma; Destrol; Di-Estryl; Diastyl; Dibestrol; DiBestrol 2 Premix; Dicorvin; Distilbene; Domestrol; Dyestrol; Estilben; Estilbin MCO; Estril; Estrobene; Estrogenine; Estromenin; Estrosyn; Follidiene; Fonatol; Grafestrol; Gynopharm; Hi-Bestrol; Idroestril; Iscovesco; Makarol; Menostilbeen; Micrest; Microest; Milestrol; neo-Oestranol 1; Neo-Oestranol I; New-Estranol 1; OeKolp; Oestrogenine; Oestrol vetag; Oestromenin; Oestromensil; Oestromensyl; Oestromienin; Oestromon; Pabestrol; Palestrol; Protectona; Rumestrol 1; Rumestrol 2; Sedestran; Serral; Sexocretin; Sibol; Sintestrol; Stibilium; Stil; Stil-Rol; Stilbestroform; Stilbestrol; Stilbestrone; Stilbetin; Stilboefral; Stilboestroform; Stilboestrol; Stilbofolin; Stilbofollin; Stilbol; Stilkap; Stilphostrol; strobene; Synestrin; Synthestrin; Synthoestrin; Synthofolin; Syntofolin; Tampovagan stilboestrol; Tylosterone; Vagestrol

> <CHEMICAL_FORMULA>
C18H20O2

> <MOLECULAR_WEIGHT>
268.3502

> <EXACT_MASS>
268.146329884

> <IUPAC_NAME>
4-[4-(4-hydroxyphenyl)hex-3-en-3-yl]phenol

> <INCHI_IDENTIFIER>
InChI=1S/C18H20O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h5-12,19-20H,3-4H2,1-2H3/b18-17+

> <INCHI_KEY>
InChIKey=RGLYKWWBQGJZGM-ISLYRVAYSA-N

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

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_ACIDIC_PKA>
9.73

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
5.19

> <ALOGPS_LOGS>
-4.4

> <JCHEM_POLARIZABILITY>
30.69

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
83.24

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

$$$$