Mrv0541 04191212152D          

 20 21  0  0  0  0            999 V2000
   -2.4455   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1600   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4455   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8745   -2.6223    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0166   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3021   -2.2098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1268   -1.3848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -0.9723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -0.1473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7311    0.2652    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4123   -2.6223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5558    0.2652    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  3  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  2  0  0  0  0
 14 10  2  0  0  0  0
 10 15  1  0  0  0  0
 13 14  1  0  0  0  0
 13 17  2  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 11 18  1  4  0  0  0
 12 19  1  4  0  0  0
 17 20  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00890

> <DATABASE_NAME>
drugbank

> <SMILES>
CC=C(C(=CC)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>
InChIKey=NFDFQCUYFHCNBW-SCGPFSFSSA-N

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_AVERAGE_POLARIZABILITY>
30.302238966883753

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_EXACT_MASS>
266.13067982

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C18H18O2

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
5.18

> <JCHEM_LOGP>
4.831961091333333

> <ALOGPS_LOGS>
-4.33

> <JCHEM_MASS>
266.3343

> <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>
-5.963491272451223

> <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>
dienestrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00890

> <DRUG_GROUPS>
approved

> <GENERIC_NAME>
Dienestrol

> <SYNONYMS>
Dienestrol; Diènestrol; Dienestrol; Dienestrolum

> <BRANDS>
Ortho Dienestrol; Sexadien

$$$$