1682
  -OEChem-10051720143D

 16 15  0     0  0  0  0  0  0999 V2000
   -1.8598   -0.0669   -0.0795 P   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7635    1.2618    0.0167 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9799   -0.7263    1.3843 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1361   -0.9683   -1.2311 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2034   -0.9249    0.0732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5684    1.2501   -0.0829 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1813    0.6021   -0.0689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8728   -0.4922   -0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2761    0.0646   -0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0769    1.2808    0.7854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0457    1.2035   -0.9750 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7612   -1.1632   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7389   -1.0762    0.9156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7407    1.1774    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8068   -1.1917    1.6326 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1179   -0.5700    0.0680 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  2  0  0  0  0
  1  7  1  0  0  0  0
  2 14  1  0  0  0  0
  3 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03379

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC(=O)CCP(O)(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C3H7O5P/c4-3(5)1-2-9(6,7)8/h1-2H2,(H,4,5)(H2,6,7,8)

> <INCHI_KEY>
NLBSQHGCGGFVJW-UHFFFAOYSA-N

> <FORMULA>
C3H7O5P

> <MOLECULAR_WEIGHT>
154.0584

> <EXACT_MASS>
154.003109846

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
16

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.08920775937594

> <JCHEM_AVERAGE_POLARIZABILITY>
11.811930141474031

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-phosphonopropanoic acid

> <ALOGPS_LOGP>
-2.46

> <JCHEM_LOGP>
-1.4632385129999999

> <ALOGPS_LOGS>
-0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.390324231050637

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.799974897993135

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
28.0858

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.74e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$