152441
  -OEChem-10051719433D

 21 20  0     1  0  0  0  0  0999 V2000
    2.4633   -0.1717   -0.2283 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.9833    0.4374   -0.4517 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2386   -1.7713    0.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    1.0789    1.6952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1967   -0.8450    0.8925 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8636   -0.8001   -1.6636 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2524   -1.4662    0.7166 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4530    0.8224    0.3083 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1139    0.7929   -1.3385 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    0.3063   -0.7860 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1152    1.4419   -0.0710 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1959    0.9803    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1947   -0.8058    0.1898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2568   -0.1147   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7219    1.8359    0.7545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9080    2.2770   -0.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9253    1.5339   -2.0130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6696    1.2258   -0.6009 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4590   -2.4816    0.8632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2648   -1.4582   -2.0766 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0397   -1.9053    1.1032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  2  0  0  0  0
  2 12  1  0  0  0  0
  3 13  1  0  0  0  0
  3 19  1  0  0  0  0
  4 12  2  0  0  0  0
  5 13  2  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01857

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H8NO7P/c5-2(4(7)8)1-3(6)12-13(9,10)11/h2H,1,5H2,(H,7,8)(H2,9,10,11)/t2-/m0/s1

> <INCHI_KEY>
IXZNKTPIYKDIGG-REOHCLBHSA-N

> <FORMULA>
C4H8NO7P

> <MOLECULAR_WEIGHT>
213.0826

> <EXACT_MASS>
213.003838127

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.9400289598575164

> <JCHEM_AVERAGE_POLARIZABILITY>
16.078641982003894

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-4-oxo-4-(phosphonooxy)butanoic acid

> <ALOGPS_LOGP>
-1.91

> <JCHEM_LOGP>
-3.3837395653758744

> <ALOGPS_LOGS>
-1.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
1.8897087794076206

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.0828169497682956

> <JCHEM_PKA_STRONGEST_BASIC>
8.603119032975972

> <JCHEM_POLAR_SURFACE_AREA>
147.15

> <JCHEM_REFRACTIVITY>
37.692400000000006

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$