1051
  -OEChem-10051719083D

 26 26  0     0  0  0  0  0  0999 V2000
   -3.5764    0.1493   -0.3127 P   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9746    0.3328   -0.4260 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2571   -1.3903   -0.4957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0093    1.2277    0.8120 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7195   -1.2666    0.4551 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2533   -2.9595    0.3602 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3210    0.2437   -1.6124 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0755    1.9981    0.1545 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2391    0.4510    0.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0769   -0.6125    0.1184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2007    0.2559    0.7655 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4134   -0.3722   -0.1807 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8594    0.9392   -0.1490 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7824    1.7257    0.4396 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2852    1.2536   -0.4633 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5591   -1.9759    0.0992 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3812   -0.6885    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5281    1.0464    1.4514 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1804    2.5976    0.6767 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5352    0.9463   -1.4839 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4688    2.3315   -0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9575    0.7612    0.2467 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5065   -2.1122   -0.1458 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1521   -1.0648   -0.6777 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9619    1.3475    1.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6122   -1.6568    0.5689 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  5  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 24  1  0  0  0  0
  4 25  1  0  0  0  0
  5 26  1  0  0  0  0
  6 16  2  0  0  0  0
  8 13  2  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  2  0  0  0  0
 10 12  2  0  0  0  0
 10 16  1  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 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 16 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB00114

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C8H10NO6P/c1-5-8(11)7(3-10)6(2-9-5)4-15-16(12,13)14/h2-3,11H,4H2,1H3,(H2,12,13,14)

> <INCHI_KEY>
NGVDGCNFYWLIFO-UHFFFAOYSA-N

> <FORMULA>
C8H10NO6P

> <MOLECULAR_WEIGHT>
247.1419

> <EXACT_MASS>
247.024573569

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.8940734736655744

> <JCHEM_AVERAGE_POLARIZABILITY>
20.898887181263255

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.55

> <JCHEM_LOGP>
-2.0856087036128135

> <ALOGPS_LOGS>
-1.64

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.691277029499376

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.6802986106557463

> <JCHEM_PKA_STRONGEST_BASIC>
4.109012435085948

> <JCHEM_POLAR_SURFACE_AREA>
116.95

> <JCHEM_REFRACTIVITY>
54.746300000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.70e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$