447781
  -OEChem-10051720083D

 19 18  0     1  0  0  0  0  0999 V2000
   -0.0761    1.0490   -0.0410 P   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4541   -0.3523    0.0048 P   0  0  0  0  0  0  0  0  0  0  0  0
    2.4620   -0.4503   -0.0503 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9253   -0.1591   -0.4547 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6020    2.2983   -0.8270 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1109    1.2708    1.4475 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8970   -0.3192   -0.7403 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9334   -1.8347   -0.4048 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7455   -1.9003   -0.7076 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3866   -0.7695    1.5323 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5840   -0.1798    1.4945 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4391    0.6178   -0.4439 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5050    0.7294   -0.8097 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4678    0.6331   -1.8235 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4431    2.6691   -0.4844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6315   -0.8521   -0.3680 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474   -2.6144    0.0228 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6556   -2.2651   -0.6781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2937   -0.0239    2.1629 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  5  1  0  0  0  0
  1  6  2  0  0  0  0
  1 13  1  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 11  2  0  0  0  0
  2 13  1  0  0  0  0
  3  4  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  3 12  2  0  0  0  0
  5 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 13 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03075

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OP(O)(=O)N[P@](O)(=O)OP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/H6NO9P3/c2-11(3,4)1-12(5,6)10-13(7,8)9/h(H2,7,8,9)(H4,1,2,3,4,5,6)

> <INCHI_KEY>
PELPUMGXMYVGSQ-UHFFFAOYSA-N

> <FORMULA>
H6NO9P3

> <MOLECULAR_WEIGHT>
256.9702

> <EXACT_MASS>
256.925540331

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-4.400555544655762

> <JCHEM_AVERAGE_POLARIZABILITY>
15.08544546567434

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy(phosphonoamino)phosphoryl]oxy}phosphonic acid

> <JCHEM_LOGP>
-2.5928613846666666

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-4

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-5

> <JCHEM_PKA>
1.5084793653952564

> <JCHEM_PKA_STRONGEST_ACIDIC>
0.6830762578651569

> <JCHEM_PKA_STRONGEST_BASIC>
-8.614492421217216

> <JCHEM_POLAR_SURFACE_AREA>
173.62

> <JCHEM_REFRACTIVITY>
38.347500000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$