11248490
  -OEChem-10051722393D

 54 55  0     0  0  0  0  0  0999 V2000
    0.2279   -0.6253    0.3841 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0689    2.6273   -0.3902 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.3291   -1.8529    1.1548 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6307    0.6426    0.9684 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5570    1.1143   -0.0877 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5978   -1.4005    0.4773 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8218    2.0596    1.2713 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8194   -2.3281   -0.6954 O   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7893    0.2981   -0.6821 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3633    3.5079    0.0195 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0209    2.9496    0.7989 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5675    2.8728   -1.7836 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1968   -0.8523   -1.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6288   -0.9944   -0.6719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3697   -0.4788   -0.2402 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4402    0.1356   -0.5687 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1515   -2.2564   -0.3893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7794   -0.1385    0.2976 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7741    0.0035   -0.1830 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3698   -0.2919    0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2968   -1.2585    0.0994 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4855   -2.3885   -0.0038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4538    1.0372    0.6271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4526   -1.1674   -0.3610 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8014    1.1838    0.2981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8001   -1.0208   -0.6901 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4745    0.1548   -0.3605 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0534   -2.7247    0.7477 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1935    3.0468    0.4571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8477   -3.3804    0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4174    1.5255   -0.3155 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8415   -1.7473   -1.6072 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0532    0.0138   -1.7404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5442   -0.5376   -1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9990    1.1003   -0.7933 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5295   -3.1444   -0.4674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1518   -0.2176    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8228   -3.3990    0.1996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2722    2.1196    0.5814 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3261   -1.8214   -1.2043 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.1079   -2.6506    1.0334 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0100   -3.3569   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5243   -3.1678    1.5983 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6982    3.7672    1.1140 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9399    3.5775   -0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4404    2.5970   -0.1970 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4006   -3.0598    1.2122 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8760   -3.7166    0.4329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2662   -4.2187   -0.1274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.4591    1.4670   -0.6477 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.9652    2.3791   -0.8318 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.4360    1.6594    0.7714 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3598    4.4708   -0.1674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5403    3.8046    0.7888 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
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  6 21  1  0  0  0  0
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  7 29  1  0  0  0  0
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  8 30  1  0  0  0  0
  9 27  1  0  0  0  0
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M  END
> <DATABASE_ID>
DB12004

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/LXENKEWVEVKKGV-BQYQJAHWSA-N/SDF?record_type=3d

> <SMILES>
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/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)/b8-7+

> <INCHI_KEY>
LXENKEWVEVKKGV-BQYQJAHWSA-N

> <FORMULA>
C19H23O10PS

> <MOLECULAR_WEIGHT>
474.42

> <EXACT_MASS>
474.074955113

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_POLARIZABILITY>
45.05716492972418

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2-methoxy-5-{[(E)-2-(2,4,6-trimethoxyphenyl)ethenesulfonyl]methyl}phenoxy)phosphonic acid

> <ALOGPS_LOGP>
1.68

> <JCHEM_LOGP>
1.3230619013333325

> <ALOGPS_LOGS>
-3.78

> <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>
137.82

> <JCHEM_REFRACTIVITY>
113.07429999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.88e-02 g/l

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

> <JCHEM_VEBER_RULE>
0

$$$$