5351387
  -OEChem-10051722493D

 48 49  0     0  0  0  0  0  0999 V2000
   -1.4866    2.7023    0.8337 P   0  0  0  0  0  0  0  0  0  0  0  0
    3.8054    1.1663    0.9201 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8090   -1.5640   -2.4705 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5432    0.4710   -1.7479 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4791    1.6979    0.0432 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2675    0.1522   -1.4194 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7975    4.1304    0.1389 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0177    2.3352    0.2646 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6255    2.6963    2.3283 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3566   -1.5187    1.1418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6794   -1.6465    1.2833 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2118   -1.8809   -0.1875 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2188   -0.5035    1.5230 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9566    0.1678    0.5478 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9498   -1.2097   -1.1625 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8221   -0.1854   -0.7949 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5773   -2.2280    2.1719 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7746   -2.2808    2.2289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6497   -0.2628    1.1103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5175    0.3456    0.2034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5771   -2.4220    0.5494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4151   -0.4299   -0.5305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4449   -1.8138   -0.3574 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1482    0.7952    1.2255 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8029   -0.8867   -3.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3364    1.8772   -1.8614 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8060    0.2954   -2.7614 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5465   -2.6873   -0.4861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3254   -0.2232    2.5681 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1583   -2.7237    2.9454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2425   -2.8532    3.0258 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9504    0.3178    1.7020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6115   -3.5018    0.6724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1417   -2.4240   -0.9256 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7020    1.7004    1.4892 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1714    0.1094    2.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6278    0.3321    0.3574 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0056    0.1882   -3.2572 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8132   -1.2794   -4.2410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1858   -1.0668   -2.7861 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3349    2.1764   -1.5339 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1003    2.4168   -1.2949 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4439    2.1484   -2.9158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5912    0.7851   -3.3435 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9055    0.9168   -2.7952 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6021   -0.6852   -3.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3873    4.9388    0.5135 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7669    2.7778    0.6527 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  2  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3 15  1  0  0  0  0
  3 25  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5 20  1  0  0  0  0
  6 22  1  0  0  0  0
  6 27  1  0  0  0  0
  7 47  1  0  0  0  0
  8 48  1  0  0  0  0
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 13 29  1  0  0  0  0
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 21 23  2  0  0  0  0
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 27 45  1  0  0  0  0
 27 46  1  0  0  0  0
M  END
> <DATABASE_ID>
DB12577

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
COC1=CC=C(\C=C/C2=CC(OC)=C(OC)C(OC)=C2)C=C1OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C18H21O8P/c1-22-14-8-7-12(9-15(14)26-27(19,20)21)5-6-13-10-16(23-2)18(25-4)17(11-13)24-3/h5-11H,1-4H3,(H2,19,20,21)/b6-5-

> <INCHI_KEY>
WDOGQTQEKVLZIJ-WAYWQWQTSA-N

> <FORMULA>
C18H21O8P

> <MOLECULAR_WEIGHT>
396.332

> <EXACT_MASS>
396.097404634

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
48

> <JCHEM_AVERAGE_POLARIZABILITY>
38.2878266142625

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
{2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxy}phosphonic acid

> <ALOGPS_LOGP>
2.41

> <JCHEM_LOGP>
2.724971321333334

> <ALOGPS_LOGS>
-5.22

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.5892473200866455

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.621986131251456

> <JCHEM_PKA_STRONGEST_BASIC>
-4.3170434466051075

> <JCHEM_POLAR_SURFACE_AREA>
103.68000000000002

> <JCHEM_REFRACTIVITY>
100.21939999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.39e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenoxyphosphonic acid

> <JCHEM_VEBER_RULE>
0

$$$$