Mrv1572004081602112D          

 34 31  0  0  0  0            999 V2000
   -1.0717    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0717   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -0.2062    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3572    0.2062    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.0552   -4.6332    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    0.7697   -3.2042    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.0717   -4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0552    4.6332    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.7697    3.2042    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.0717    4.3312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572    3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3572   -3.9187    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3572    3.9187    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4677   -5.3476    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    1.1822   -2.4898    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
    0.4677    5.3476    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.1822    2.4898    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -1.0717   -0.6187    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0717    0.6187    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  1  0  0  0  0
 17 13  1  6  0  0  0
 18  4  1  0  0  0  0
 18 14  1  1  0  0  0
 18 17  1  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
 17 33  1  1  0  0  0
 18 34  1  6  0  0  0
M  CHG  8  19  -1  20  -1  22  -1  23  -1  29   1  30   1  31   1  32   1
M  END
> <DATABASE_ID>
DBSALT001081

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].[Na+].[Na+].[H][C@](CC)(C1=CC=C(OP([O-])([O-])=O)C=C1)[C@]([H])(CC)C1=CC=C(OP([O-])([O-])=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H24O8P2.4Na/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;;;;/h5-12,17-18H,3-4H2,1-2H3,(H2,19,20,21)(H2,22,23,24);;;;/q;4*+1/p-4/t17-,18+;;;;

> <INCHI_KEY>
DNCWQZVLWAEATB-YHCLLLHXSA-J

> <FORMULA>
C18H20Na4O8P2

> <MOLECULAR_WEIGHT>
518.257

> <EXACT_MASS>
518.02241872

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
39.278512784171916

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
tetrasodium 4-[(3R,4S)-4-[4-(phosphonatooxy)phenyl]hexan-3-yl]phenyl phosphate

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
4.057923096

> <ALOGPS_LOGS>
-3.07

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
2.093594009408135

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.4915436536427258

> <JCHEM_POLAR_SURFACE_AREA>
144.83999999999997

> <JCHEM_REFRACTIVITY>
99.91619999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
4.40e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrasodium 4-[(3R,4S)-4-[4-(phosphonatooxy)phenyl]hexan-3-yl]phenyl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001081

> <NAME>
Hexestrol diphosphate sodium

> <DRUG_DRUGBANK_ID>
DB07931

> <DRUG_NAME>
Hexestrol

> <CAS_NUMBER>
171399-06-7

> <UNII>
VK60X9E36E

$$$$