5232324
  -OEChem-10051719413D

 16 15  0     1  0  0  0  0  0999 V2000
    1.3736   -0.1484    0.0540 P   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2102   -0.2111   -0.3393 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7769    1.2645   -0.6613 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0888   -1.2650   -0.6754 O   0  5  0  0  0  0  0  0  0  0  0  0
    1.5256    0.0095    1.5515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9424   -0.8722    0.1388 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.5079    0.4814   -0.2894 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1043    0.7413    0.2211 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5476    0.4812   -1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2298    1.1954    0.1156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7879    1.7469   -0.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0704    0.6696    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8884   -1.0839   -0.2051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9625   -0.9569    1.1638 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3137   -1.6024   -0.2217 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5569    2.1024   -0.2013 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 16  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
M  CHG  2   4  -1   6   1
M  END
> <DATABASE_ID>
DB01738

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCOP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)

> <INCHI_KEY>
SUHOOTKUPISOBE-UHFFFAOYSA-N

> <FORMULA>
C2H8NO4P

> <MOLECULAR_WEIGHT>
141.063

> <EXACT_MASS>
141.019094261

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.845535530093986

> <JCHEM_AVERAGE_POLARIZABILITY>
11.11675089618825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-aminoethoxy)phosphonic acid

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-2.4512986210264835

> <ALOGPS_LOGS>
-0.74

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
6.565826815298373

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.5391795005429323

> <JCHEM_PKA_STRONGEST_BASIC>
10.017192603268537

> <JCHEM_POLAR_SURFACE_AREA>
92.77999999999999

> <JCHEM_REFRACTIVITY>
27.084

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.58e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$