6971019
  -OEChem-10051719083D

 17 16  0     1  0  0  0  0  0999 V2000
    1.1821    0.9488   -1.1183 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885   -0.6273   -0.2495 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.4571    1.4072    0.3614 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2260   -1.7222   -0.3261 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.0078   -0.4598    0.4463 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.1925    0.4746    0.2278 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5409   -0.1824    0.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3882    0.1612    0.1501 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0297   -0.7772    1.4961 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0997    1.3506    0.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0392   -2.2467    0.0216 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3766   -1.5308   -1.3256 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5844   -2.3520   -0.2539 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3356    0.5708    0.4591 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7964   -0.9338   -0.2461 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645   -0.6408    1.5013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3759    1.4777   -1.2412 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>
DB00156

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/AYFVYJQAPQTCCC-GBXIJSLDSA-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-GBXIJSLDSA-N

> <FORMULA>
C4H9NO3

> <MOLECULAR_WEIGHT>
119.1192

> <EXACT_MASS>
119.058243159

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
17

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.009828639137665948

> <JCHEM_AVERAGE_POLARIZABILITY>
11.078258022254147

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,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>
14.953369305664726

> <JCHEM_PKA_STRONGEST_ACIDIC>
2.207432028688761

> <JCHEM_PKA_STRONGEST_BASIC>
9.002504827404067

> <JCHEM_POLAR_SURFACE_AREA>
83.55

> <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

$$$$