1055
  -OEChem-10051719513D

 28 28  0     0  0  0  0  0  0999 V2000
   -3.5376    0.2492   -0.3313 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9329    0.4141   -0.4313 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2546   -1.3978   -0.7621 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6747   -2.7714    0.9660 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9430    1.1791    0.9281 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7061   -1.2521    0.2454 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2862    0.5278   -1.6019 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1563    1.9039    0.3323 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0979   -0.6568   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2862    0.3744    0.4230 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1554    0.1664    0.7345 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4381   -0.4091   -0.3123 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9142    0.8767   -0.1130 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5345   -2.0270   -0.2364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8587    1.6252    0.5895 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3459    1.1973   -0.3938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3555   -0.8335    1.1309 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4629    0.8674    1.5195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5172   -2.0145   -0.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0649   -2.5588   -1.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2778    2.4716    0.9430 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5844    1.0200   -1.4475 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5547    2.2524   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0093    0.6014    0.2412 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1561   -1.0722   -0.9084 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3080   -3.6562    0.7985 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8920    1.2903    1.1499 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6061   -1.6361    0.3136 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  2 11  1  0  0  0  0
  3 12  1  0  0  0  0
  3 25  1  0  0  0  0
  4 14  1  0  0  0  0
  4 26  1  0  0  0  0
  5 27  1  0  0  0  0
  6 28  1  0  0  0  0
  8 13  2  0  0  0  0
  8 15  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 10 15  2  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  0  0  0  0
 12 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 16 22  1  0  0  0  0
 16 23  1  0  0  0  0
 16 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02209

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC1=NC=C(COP(O)(O)=O)C(CO)=C1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H12NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2,10-11H,3-4H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
WHOMFKWHIQZTHY-UHFFFAOYSA-N

> <FORMULA>
C8H12NO6P

> <MOLECULAR_WEIGHT>
249.1577

> <EXACT_MASS>
249.040223633

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.7442709688261506

> <JCHEM_AVERAGE_POLARIZABILITY>
21.726701172777485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[5-hydroxy-4-(hydroxymethyl)-6-methylpyridin-3-yl]methoxy}phosphonic acid

> <ALOGPS_LOGP>
-0.80

> <JCHEM_LOGP>
-3.640999575634358

> <ALOGPS_LOGS>
-1.42

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.798869153656689

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7391293357611508

> <JCHEM_PKA_STRONGEST_BASIC>
5.554512423881395

> <JCHEM_POLAR_SURFACE_AREA>
120.11000000000001

> <JCHEM_REFRACTIVITY>
54.97820000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$