14463
  -OEChem-10051720193D

 17 16  0     1  0  0  0  0  0999 V2000
    0.2887   -1.5762   -1.0515 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8611    1.9760    0.2161 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0366    0.5916    1.1992 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0568    0.5451   -1.0734 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1641    0.3618   -1.0599 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7517   -1.3877    0.9136 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7288   -0.3460    0.7734 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5547   -0.9626    0.2023 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3006    0.7376   -0.1297 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6550    0.0606    0.0101 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5520    0.0902    1.7631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9421   -1.7462    0.8637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4094   -2.1152    1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8999   -1.8454    0.0143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0549   -0.8993   -1.6587 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2249    2.6706   -0.3735 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7582    1.2475    1.0923 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 15  1  0  0  0  0
  2  9  1  0  0  0  0
  2 16  1  0  0  0  0
  3 10  1  0  0  0  0
  3 17  1  0  0  0  0
  4  9  2  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  8 10  1  0  0  0  0
  8 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03640

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H7NO5/c5-1(3(7)8)2(6)4(9)10/h1-2,6H,5H2,(H,7,8)(H,9,10)/t1-,2+/m0/s1

> <INCHI_KEY>
YYLQUHNPNCGKJQ-NHYDCYSISA-N

> <FORMULA>
C4H7NO5

> <MOLECULAR_WEIGHT>
149.1021

> <EXACT_MASS>
149.032422339

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0055787658513826

> <JCHEM_AVERAGE_POLARIZABILITY>
12.173260334113934

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.43

> <JCHEM_LOGP>
-4.423453042360231

> <ALOGPS_LOGS>
-0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
3.3647455021377697

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.570691986541146

> <JCHEM_PKA_STRONGEST_BASIC>
9.076730403683923

> <JCHEM_POLAR_SURFACE_AREA>
120.85000000000002

> <JCHEM_REFRACTIVITY>
27.870900000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$