Mrv1902 02211922482D          

 36 35  0  0  0  0            999 V2000
   -0.0552    2.2689    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -2.6814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6279   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0552    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7698   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988   -1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1988   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737    0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3903    0.5082    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.2153   -0.9208    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.5173    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2632    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9133    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    2.6814    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6592    1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -1.8563    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4843    0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9133   -0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883   -0.6187    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1185    0.9186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8028   -0.2062    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.0883    1.8563    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.8705   -2.8621    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
    3.6279   -1.6352    0.0000 K   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0552   -2.6814    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3737   -1.8563    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  2  0  0  0  0
  8  7  2  0  0  0  0
 11  5  1  0  0  0  0
 11  9  2  0  0  0  0
 11 10  1  0  0  0  0
 12  6  1  0  0  0  0
 12  7  1  0  0  0  0
 13  8  1  0  0  0  0
 14  9  1  0  0  0  0
 15 10  2  0  0  0  0
 16 12  2  0  0  0  0
 17 14  2  0  0  0  0
 17 15  1  0  0  0  0
 18 13  2  0  0  0  0
 18 16  1  0  0  0  0
 25  1  1  0  0  0  0
 25 13  1  0  0  0  0
 26  2  1  0  0  0  0
 26 14  1  0  0  0  0
 27  3  1  0  0  0  0
 27 15  1  0  0  0  0
 28  4  1  0  0  0  0
 28 17  1  0  0  0  0
 29 16  1  0  0  0  0
 30 18  1  0  0  0  0
 31 19  1  0  0  0  0
 31 20  1  0  0  0  0
 31 21  2  0  0  0  0
 31 29  1  0  0  0  0
 32 22  1  0  0  0  0
 32 23  1  0  0  0  0
 32 24  2  0  0  0  0
 32 30  1  0  0  0  0
 35  5  1  0  0  0  0
 36  6  1  0  0  0  0
M  CHG  4  19  -1  20  -1  33   1  34   1
M  END
> <DATABASE_ID>
DBSALT001872

> <DATABASE_NAME>
drugbank

> <SMILES>
[K+].[K+].[H]\C(=C(/[H])C1=C(OP([O-])([O-])=O)C(OP(O)(O)=O)=C(OC)C=C1)C1=CC(OC)=C(OC)C(OC)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H22O12P2.2K/c1-25-13-8-7-12(16(29-31(19,20)21)18(13)30-32(22,23)24)6-5-11-9-14(26-2)17(28-4)15(10-11)27-3;;/h5-10H,1-4H3,(H2,19,20,21)(H2,22,23,24);;/q;2*+1/p-2/b6-5-;;

> <INCHI_KEY>
IQYUGENRXZHYER-XNOMRPDFSA-L

> <FORMULA>
C18H20K2O12P2

> <MOLECULAR_WEIGHT>
568.49

> <EXACT_MASS>
567.97041306

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
42.82732065212028

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
dipotassium 3-methoxy-2-(phosphonooxy)-6-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl phosphate

> <ALOGPS_LOGP>
2.26

> <JCHEM_LOGP>
1.7675408539999997

> <ALOGPS_LOGS>
-2.72

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-4

> <JCHEM_PKA>
1.9321060226573152

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3140167611808669

> <JCHEM_PKA_STRONGEST_BASIC>
-4.31959572454476

> <JCHEM_POLAR_SURFACE_AREA>
176.09999999999994

> <JCHEM_REFRACTIVITY>
110.82979999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.08e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
dipotassium 3-methoxy-2-(phosphonooxy)-6-[(1Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl phosphate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT001872

> <NAME>
OXI-4503 dipotassium

> <DRUG_DRUGBANK_ID>
DB05143

> <DRUG_NAME>
OXI-4503

> <CAS_NUMBER>
1014615-46-3

> <UNII>
Q9F7QEH36F

$$$$