5287587
  -OEChem-10051720093D

 20 19  0     1  0  0  0  0  0999 V2000
   -3.7096   -0.5946   -0.0356 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2556   -1.7166    0.7432 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1967   -0.7926   -1.1015 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0514    1.6791    0.1395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2979    1.0341   -0.0828 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0680    0.6549    0.5017 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.3865   -0.0013    0.2302 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7436    0.4026   -0.3353 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5660   -0.6656   -0.0594 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2240    1.1402   -1.1736 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6082    2.0099    0.3126 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0263    0.5872    1.5943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4696   -0.1420    1.3149 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1226   -0.9816   -0.1832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6949    0.5092   -1.4234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0831    1.3535    0.0876 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7561    2.5801    0.5144 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0746    1.7945   -0.8735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7579   -0.6743    0.9324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5881   -2.5649    0.3796 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  9  2  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03105

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H11NO3/c6-4(5(8)9)2-1-3-7/h4,7H,1-3,6H2,(H,8,9)/t4-/m0/s1

> <INCHI_KEY>
CZWARROQQFCFJB-BYPYZUCNSA-N

> <FORMULA>
C5H11NO3

> <MOLECULAR_WEIGHT>
133.1457

> <EXACT_MASS>
133.073893223

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005911873750568935

> <JCHEM_AVERAGE_POLARIZABILITY>
13.48352561153786

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-5-hydroxypentanoic acid

> <ALOGPS_LOGP>
-3.15

> <JCHEM_LOGP>
-3.3102086998554663

> <ALOGPS_LOGS>
0.30

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
15.972779968871116

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.355263439981361

> <JCHEM_PKA_STRONGEST_BASIC>
9.224033884543951

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
31.551

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.68e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$