6971050
  -OEChem-10051720203D

 17 16  0     1  0  0  0  0  0999 V2000
    2.3871   -0.2533   -0.6121 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4809    1.4182   -0.3909 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.2601   -0.6124    0.2974 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1914   -1.7175    0.3713 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0148   -0.4693   -0.4314 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2005    0.4544   -0.2539 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3586    0.9953    1.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3818    0.1846   -0.1446 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0409   -0.8230   -1.4695 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1168    1.3071   -0.9380 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0994   -2.1540    0.1627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5372   -2.4140    0.1654 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1583   -1.5321    1.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2247    1.6650    1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5588    0.1913    1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4790    1.5532    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2870   -0.5461   -1.5340 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 17  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  CHG  2   2  -1   4   1
M  END
> <DATABASE_ID>
DB03700

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H9NO3/c1-2(6)3(5)4(7)8/h2-3,6H,5H2,1H3,(H,7,8)/t2-,3-/m1/s1

> <INCHI_KEY>
AYFVYJQAPQTCCC-PWNYCUMCSA-N

> <FORMULA>
C4H9NO3

> <MOLECULAR_WEIGHT>
119.1192

> <EXACT_MASS>
119.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009828639137665962

> <JCHEM_AVERAGE_POLARIZABILITY>
11.1293921820605

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-3.01

> <JCHEM_LOGP>
-3.4709635238772347

> <ALOGPS_LOGS>
0.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.95336930566473

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.207432028688764

> <JCHEM_PKA_STRONGEST_BASIC>
9.002504827404067

> <JCHEM_POLAR_SURFACE_AREA>
83.55000000000001

> <JCHEM_REFRACTIVITY>
26.4598

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.77e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

$$$$