446873
  -OEChem-10051720123D

 18 17  0     1  0  0  0  0  0999 V2000
    1.6133   -0.1449   -0.0444 P   0  0  0  0  0  0  0  0  0  0  0  0
    1.9161    0.0689    1.5211 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9028    0.4746   -0.7808 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2113   -1.5149   -0.4585 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7427   -1.3215    1.0219 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7935   -0.8487   -1.1947 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9557    1.8507   -0.0096 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3458    1.1081   -0.3668 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9673    0.8382    0.3593 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5301   -0.5105   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7448    2.0858   -0.0710 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1939    1.1349   -1.4530 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8059    0.8573    1.4422 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8464    1.6473    0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1253    1.8286   -1.0144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5663   -0.5147    1.9669 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7435   -0.0306   -0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1162   -2.1882    0.7545 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  8  1  0  0  0  0
  2 16  1  0  0  0  0
  3 17  1  0  0  0  0
  5 10  1  0  0  0  0
  5 18  1  0  0  0  0
  6 10  2  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  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
M  END
> <DATABASE_ID>
DB03292

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C3H8NO5P/c4-2(3(5)6)1-10(7,8)9/h2H,1,4H2,(H,5,6)(H2,7,8,9)/t2-/m1/s1

> <INCHI_KEY>
LBTABPSJONFLPO-UWTATZPHSA-N

> <FORMULA>
C3H8NO5P

> <MOLECULAR_WEIGHT>
169.0731

> <EXACT_MASS>
169.014008883

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.1460856849181305

> <JCHEM_AVERAGE_POLARIZABILITY>
12.858371456950707

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-phosphonopropanoic acid

> <ALOGPS_LOGP>
-2.49

> <JCHEM_LOGP>
-3.825907258582544

> <ALOGPS_LOGS>
-0.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
2.3032935262741114

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.3962969931080482

> <JCHEM_PKA_STRONGEST_BASIC>
9.829618218775977

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000002

> <JCHEM_REFRACTIVITY>
31.0815

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.47e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$