439168
  -OEChem-07232113283D

 17 16  0     1  0  0  0  0  0999 V2000
   -1.9459   -0.2069    0.1350 P   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3365   -0.0872    0.2430 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0663    1.1687    0.9350 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2005   -0.5812   -1.4175 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4270    1.3341    0.2297 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5822   -1.1319    1.1308 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8872   -1.3227    0.3523 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3394    0.7697   -0.6662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8346    0.7337   -0.3917 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3647   -0.6762   -0.5504 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1333    0.4469   -1.6916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0335    1.7897   -0.5291 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3701    1.3921   -1.0827 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2668   -1.1054   -1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0289    1.2280    1.0602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1153   -0.7717   -1.7158 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3869    1.5294    0.2795 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  6  2  0  0  0  0
  2  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  7 10  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  9 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02263

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[H]C(=O)[C@H](O)COP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O6P/c4-1-3(5)2-9-10(6,7)8/h1,3,5H,2H2,(H2,6,7,8)/t3-/m0/s1

> <INCHI_KEY>
LXJXRIRHZLFYRP-VKHMYHEASA-N

> <FORMULA>
C3H7O6P

> <MOLECULAR_WEIGHT>
170.0578

> <EXACT_MASS>
169.998024468

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.03834772101151172

> <JCHEM_AVERAGE_POLARIZABILITY>
12.526822266918892

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
[(2R)-2-hydroxy-3-oxopropoxy]phosphonic acid

> <ALOGPS_LOGP>
-1.69

> <JCHEM_LOGP>
-1.8009217683333332

> <ALOGPS_LOGS>
-0.92

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.423410991622275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3972513038137564

> <JCHEM_PKA_STRONGEST_BASIC>
-3.7612158010186447

> <JCHEM_POLAR_SURFACE_AREA>
104.05999999999999

> <JCHEM_REFRACTIVITY>
30.331

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.05e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
glyceraldehyde-3-phosphate

> <JCHEM_VEBER_RULE>
0

$$$$