Mrv1572004221605382D          

 28 29  0  0  0  0            999 V2000
   -1.4289    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724    5.3625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2704    4.2355    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4454    5.6645    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5559   -3.6020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7309   -2.1730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434    4.5375    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8579    4.9500    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -2.8875    0.0000 P   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  1  0  0  0  0
 17 13  1  0  0  0  0
 18  4  1  0  0  0  0
 18 14  1  0  0  0  0
 18 17  2  0  0  0  0
 25 15  1  0  0  0  0
 26 16  1  0  0  0  0
 27 19  1  0  0  0  0
 27 20  1  0  0  0  0
 27 21  2  0  0  0  0
 27 25  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 28 24  2  0  0  0  0
 28 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBSALT001389

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O8P2/c1-3-17(13-5-9-15(10-6-13)25-27(19,20)21)18(4-2)14-7-11-16(12-8-14)26-28(22,23)24/h5-12H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24)/b18-17+

> <INCHI_KEY>
NLORYLAYLIXTID-ISLYRVAYSA-N

> <FORMULA>
C18H22O8P2

> <MOLECULAR_WEIGHT>
428.314

> <EXACT_MASS>
428.078991664

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
50

> <JCHEM_AVERAGE_POLARIZABILITY>
39.92511796778173

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{4-[(3E)-4-[4-(phosphonooxy)phenyl]hex-3-en-3-yl]phenoxy}phosphonic acid

> <ALOGPS_LOGP>
2.86

> <JCHEM_LOGP>
3.8861524566666663

> <ALOGPS_LOGS>
-4.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.0903490356652834

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4882986474952684

> <JCHEM_POLAR_SURFACE_AREA>
133.52

> <JCHEM_REFRACTIVITY>
104.98639999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fosfestrol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001389

> <NAME>
Diethylstilbestrol diphosphate

> <DRUG_DRUGBANK_ID>
DB00255

> <DRUG_NAME>
Diethylstilbestrol

> <CAS_NUMBER>
522-40-7

> <UNII>
A0E0NMA80F

$$$$