10976469
  -OEChem-10051719563D

 22 21  0     1  0  0  0  0  0999 V2000
    2.1404    0.3302    0.1391 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.5731    0.0498    0.4068 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    1.2609   -1.2658 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    1.3605    1.3146 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1116    1.2641   -1.1808 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7628    1.0637    0.9337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9980   -0.8965    0.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8060   -1.4335    1.1137 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1491   -0.7145   -0.5572 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6400   -0.7874   -0.1918 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5114   -2.0840   -0.6549 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2818    0.5866   -0.0865 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0586   -0.2105   -1.5269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2018   -1.3609   -0.9376 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -2.0496   -1.3002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1653   -2.8099   -1.1197 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8171   -2.4705    0.3230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2125   -0.9731    1.8034 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4833   -2.3988    1.0658 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6561    2.1504   -1.1894 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4930    1.6355    1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9597    1.5019   -1.6124 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  7  2  0  0  0  0
  2  9  1  0  0  0  0
  3 12  1  0  0  0  0
  3 20  1  0  0  0  0
  4 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 12  2  0  0  0  0
  8 10  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 13  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02482

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H10NO6P/c1-2(3(5)4(6)7)11-12(8,9)10/h2-3H,5H2,1H3,(H,6,7)(H2,8,9,10)/t2-,3+/m0/s1

> <INCHI_KEY>
USRGIUJOYOXOQJ-STHAYSLISA-N

> <FORMULA>
C4H10NO6P

> <MOLECULAR_WEIGHT>
199.0991

> <EXACT_MASS>
199.024573569

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
22

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.859980069153036

> <JCHEM_AVERAGE_POLARIZABILITY>
15.509130906947343

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S)-2-amino-3-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-1.86

> <JCHEM_LOGP>
-2.7024999243079155

> <ALOGPS_LOGS>
-0.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
2.1480381470609275

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.2107285190080168

> <JCHEM_PKA_STRONGEST_BASIC>
9.465326155390212

> <JCHEM_POLAR_SURFACE_AREA>
130.07999999999998

> <JCHEM_REFRACTIVITY>
37.3327

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.35e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$