Mrv1652301121721422D          

 33 32  0  0  0  0            999 V2000
   -2.1434   -2.0625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.4750    0.0000 O   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
   -0.7145   -3.7125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -4.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -4.9500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -4.5375    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   -3.3000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5724   -3.7125    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9849   -2.9980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2868   -4.1250    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.1599   -4.4270    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4289   -5.7750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -6.1875    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3020   -5.4730    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1270   -6.9020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -6.6000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -7.4250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -7.8375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -9.0750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145   -8.6625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.0750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -9.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -6.6000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -6.1875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0013   -4.5375    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.7474   -5.1414    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
  1  2  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
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  3  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
  6 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 15 17  2  0  0  0  0
 15 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 23 28  1  0  0  0  0
 28 29  1  0  0  0  0
 21 30  1  0  0  0  0
 30 31  1  0  0  0  0
M  CHG  4  12  -1  13  -1  32   1  33   1
M  END
> <DATABASE_ID>
DBSALT002120

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[Na+].COC1=CC(OC)=C(\C=C\S(=O)(=O)CC2=CC=C(OC)C(OP([O-])([O-])=O)=C2)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C19H23O10PS.2Na/c1-25-14-10-17(27-3)15(18(11-14)28-4)7-8-31(23,24)12-13-5-6-16(26-2)19(9-13)29-30(20,21)22;;/h5-11H,12H2,1-4H3,(H2,20,21,22);;/q;2*+1/p-2/b8-7+;;

> <INCHI_KEY>
MIBWXNAYNGADJD-MIIBGCIDSA-L

> <FORMULA>
C19H21Na2O10PS

> <MOLECULAR_WEIGHT>
518.38

> <EXACT_MASS>
518.03884361

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
44.281575964622455

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
disodium 2-methoxy-5-{[(E)-2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenyl phosphate

> <ALOGPS_LOGP>
2.34

> <JCHEM_LOGP>
1.3230619013333325

> <ALOGPS_LOGS>
-3.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.589802248527224

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6227492991151649

> <JCHEM_PKA_STRONGEST_BASIC>
-4.26740748470213

> <JCHEM_POLAR_SURFACE_AREA>
143.48

> <JCHEM_REFRACTIVITY>
110.83089999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.60e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
disodium 2-methoxy-5-{[(E)-2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenyl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT002120

> <NAME>
Briciclib Sodium

> <DRUG_DRUGBANK_ID>
DB12004

> <DRUG_NAME>
Briciclib

> <CAS_NUMBER>
865784-01-6

> <UNII>
7C9N0VM8NR

$$$$