Mrv1718009031812382D          

 26 27  0  0  0  0            999 V2000
    3.5087   -0.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087    0.3603    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5087    1.0716    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5087   -1.0620    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0336   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0336    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414   -1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4414    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4414   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6837   -0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6837    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086   -1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665   -1.0715    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664    1.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2665    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2664   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9165    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9164   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2086   -1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2086    1.7828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7415    0.3603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7415   -0.3508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 21  1  0  0  0  0
  2 14  1  0  0  0  0
  2 22  1  0  0  0  0
  3 21  2  0  0  0  0
  4 22  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  2  0  0  0  0
  6  8  1  0  0  0  0
  6 16  2  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8 10  2  0  0  0  0
  8 12  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  2  0  0  0  0
 12 20  2  0  0  0  0
 13 17  2  0  0  0  0
 13 19  1  0  0  0  0
 14 18  2  0  0  0  0
 14 20  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 21 25  1  0  0  0  0
 22 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB14668

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C22H22O4/c1-5-21(17-7-11-19(12-8-17)25-15(3)23)22(6-2)18-9-13-20(14-10-18)26-16(4)24/h5-14H,1-4H3/b21-5+,22-6+

> <INCHI_KEY>
YWLLGDVBTLPARJ-OXAZHYLESA-N

> <FORMULA>
C22H22O4

> <MOLECULAR_WEIGHT>
350.414

> <EXACT_MASS>
350.151809188

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
39.00742486705574

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[(2E,4E)-4-[4-(acetyloxy)phenyl]hexa-2,4-dien-3-yl]phenyl acetate

> <ALOGPS_LOGP>
5.90

> <JCHEM_LOGP>
4.653613683333333

> <ALOGPS_LOGS>
-5.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-6.840152856815998

> <JCHEM_POLAR_SURFACE_AREA>
52.6

> <JCHEM_REFRACTIVITY>
102.66020000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.34e-04 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4-[(2E,4E)-4-[4-(acetyloxy)phenyl]hexa-2,4-dien-3-yl]phenyl acetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB14668

> <SECONDARY_ACCESSION_NUMBERS>
DBSALT002243

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Dienestrol diacetate

> <SYNONYMS>
Dienestrol acetate; Lipamone

$$$$