Mrv1909 06131922532D          

 22 23  0  0  0  0            999 V2000
    1.2167   -1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2167    1.3238    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4630   -0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4630    0.9882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9580    1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7979    0.0184    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9580   -1.1376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4653    0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6254    1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4653   -0.4665    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254   -1.6225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0442    0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0442   -0.3171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3791    1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3791   -1.2869    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3768   -0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3768    0.1677    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0465    1.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0465   -1.7719    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2043   -1.4731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2043    1.4731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  4  2  1  0  0  0  0
  9  5  1  0  0  0  0
 10  6  2  0  0  0  0
 11  7  1  0  0  0  0
 12  8  2  0  0  0  0
 13  5  2  0  0  0  0
 13  6  1  0  0  0  0
 14  7  2  0  0  0  0
 14  8  1  0  0  0  0
 15  9  2  0  0  0  0
 15 10  1  0  0  0  0
 16 11  2  0  0  0  0
 16 12  1  0  0  0  0
 17  3  2  0  0  0  0
 17 13  1  0  0  0  0
 18  4  2  0  0  0  0
 18 14  1  0  0  0  0
 18 17  1  0  0  0  0
 19 15  1  0  0  0  0
 20 16  1  0  0  0  0
 21  3  1  0  0  0  0
 22  4  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00890

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H18O2/c1-3-17(13-5-9-15(19)10-6-13)18(4-2)14-7-11-16(20)12-8-14/h3-12,19-20H,1-2H3/b17-3+,18-4+

> <INCHI_KEY>
NFDFQCUYFHCNBW-SCGPFSFSSA-N

> <FORMULA>
C18H18O2

> <MOLECULAR_WEIGHT>
266.34

> <EXACT_MASS>
266.13067982

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_POLARIZABILITY>
30.269300122521248

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2E,4E)-4-(4-hydroxyphenyl)hexa-2,4-dien-3-yl]phenol

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.831961091333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.701624901640892

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.099340202888508

> <JCHEM_PKA_STRONGEST_BASIC>
-5.963491272451224

> <JCHEM_POLAR_SURFACE_AREA>
40.46

> <JCHEM_REFRACTIVITY>
84.3572

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.23e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[1-({2-[({5-[(dimethylamino)methyl]furan-2-yl}methyl)sulfanyl]ethyl}amino)-2-nitroethenyl](methyl)amine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00890

> <SECONDARY_ACCESSION_NUMBERS>
APRD00917

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Dienestrol

> <SYNONYMS>
4,4'-Hydroxy-γ,δ-diphenyl-β,δ-hexadiene; alpha-dienestrol diacetate; Cycladiene; Dehydrostilbestrol; Dienestrol; Diènestrol; Dienestrolum; p,p'-(Diethylideneethylene)diphenol

> <PRODUCTS>
Ortho Dienestrol Crm

> <INTERNATIONAL_BRANDS>
Estraguard; Estroral; Ortho Dienestrol; Restrol; Retalon; Sexadien; Synestrol

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