Mrv1718012121823162D          

 20 21  0  0  0  0            999 V2000
    0.7143    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7141    1.6501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4285    2.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1432    1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8576    2.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.8247    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.4121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7146    0.8248    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -1.6503    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4285   -2.0627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1432   -0.8253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4288   -0.4127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7141   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8576   -2.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  3  2  0  0  0  0
  5  2  1  0  0  0  0
  6  4  1  0  0  0  0
  5  6  2  0  0  0  0
  7  6  1  0  0  0  0
  8  1  1  0  0  0  0
  9  8  2  0  0  0  0
 10  9  1  0  0  0  0
 11 10  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 14 13  1  0  0  0  0
 16 15  2  0  0  0  0
 17 15  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 12 18  1  0  0  0  0
 19 12  2  0  0  0  0
 20 15  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00255

> <DATABASE_NAME>
drugbank

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

> <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>
RGLYKWWBQGJZGM-ISLYRVAYSA-N

> <FORMULA>
C18H20O2

> <MOLECULAR_WEIGHT>
268.356

> <EXACT_MASS>
268.146329884

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_POLARIZABILITY>
30.69005777835331

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
4.62

> <JCHEM_LOGP>
5.193882748

> <ALOGPS_LOGS>
-4.39

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.231491526289268

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.629198524189572

> <JCHEM_PKA_STRONGEST_BASIC>
-6.456792337140983

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
83.2406

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.09e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
diethylstilbestrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00255

> <SECONDARY_ACCESSION_NUMBERS>
APRD00920; EXPT01164

> <DRUG_GROUPS>
approved; investigational; withdrawn

> <GENERIC_NAME>
Diethylstilbestrol

> <SYNONYMS>
(E)-3,4-bis(4-hydroxyphenyl)-3-hexene; (E)-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol; 4,4'-dihydroxy-α,β-diethylstilbene; DES; Diethylstilbestrol; Diéthylstilbestrol; Diethylstilbestrolum; Dietilestilbestrol; Stilboestrol; trans-4,4'-(1,2-diethyl-1,2-ethenediyl)bisphenol; trans-Diethylstilbesterol; trans-Diethylstilbestrol; trans-Diethylstilboesterol; α,α'-diethyl-(E)-4,4'-stilbenediol

> <PRODUCTS>
Honvol Ampoules 250mg; Honvol Tablets 100mg; Stilbestrol 0.5mg Tablet; Stilbestrol 1.0mg Tablet; Stilbestrol Tab 1mg; Stilbestrol Tablets 0.1 mg; Stilbestrol Tablets 0.5 mg; Stilbestrol Tablets 1.0 mg; Stilboestrol Tab 0.1mg; Stilboestrol Tab 0.5mg

> <INTERNATIONAL_BRANDS>
Distilbene; Stilbestrol; Stilbetin

> <SALTS>
Diethylstilbestrol diphosphate; Diethylstilbestrol diphosphate sodium

$$$$