5287465
  -OEChem-10051720233D

 25 25  0     0  0  0  0  0  0999 V2000
    2.5800   -0.1489   -0.3145 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.3584   -0.0890    0.7430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5618    1.3051   -1.0231 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8821   -0.0686    0.6429 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5661   -1.3265   -1.2453 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3465    3.5652    0.2707 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6845   -3.5677    0.2837 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0359   -0.0271    0.4118 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6671    0.0999   -0.2665 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5827    1.2112    0.2403 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6970   -1.2020    0.2442 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9343    1.2748   -0.0987 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0485   -1.1385   -0.0950 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1131    0.1668   -0.6257 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1623    2.4512    0.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0726   -2.5060    0.4203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4279    2.2339   -0.2365 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308   -2.0471   -0.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6650   -0.6790   -0.2017 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5767    1.0789   -0.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2305    0.1527   -1.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2107    2.3793    0.7383 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9909   -2.5284    0.7064 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1905    1.4845   -1.7542 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7707   -0.1883    0.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  2  0  0  0  0
  2  8  1  0  0  0  0
  3 24  1  0  0  0  0
  4 25  1  0  0  0  0
  6 15  2  0  0  0  0
  7 16  2  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03828

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=CC(C=O)=C(OP(O)(O)=O)C(C=O)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C9H9O6P/c1-6-2-7(4-10)9(8(3-6)5-11)15-16(12,13)14/h2-5H,1H3,(H2,12,13,14)

> <INCHI_KEY>
NAYNUXXSJZLKPW-UHFFFAOYSA-N

> <FORMULA>
C9H9O6P

> <MOLECULAR_WEIGHT>
244.1379

> <EXACT_MASS>
244.013674532

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.800323559502421

> <JCHEM_AVERAGE_POLARIZABILITY>
20.343897159587325

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2,6-diformyl-4-methylphenoxy)phosphonic acid

> <ALOGPS_LOGP>
0.19

> <JCHEM_LOGP>
0.9542414273333333

> <ALOGPS_LOGS>
-2.32

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.698076731784782

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7268280267772185

> <JCHEM_PKA_STRONGEST_BASIC>
-7.008679268998384

> <JCHEM_POLAR_SURFACE_AREA>
100.89999999999998

> <JCHEM_REFRACTIVITY>
57.120999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$