Mrv1909 02072023162D          

  7  6  0  0  0  0            999 V2000
   -1.2389    0.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4138    0.3567    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.0000    1.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -0.3567    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.4138   -1.0728    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8250   -0.3567    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2389   -1.0728    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  1  0  0  0
  2  4  1  0  0  0  0
  4  5  1  1  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01724

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C4H11NO2/c1-3(7)4(5)2-6/h3-4,6-7H,2,5H2,1H3/t3-,4-/m1/s1

> <INCHI_KEY>
MUVQIIBPDFTEKM-QWWZWVQMSA-N

> <FORMULA>
C4H11NO2

> <MOLECULAR_WEIGHT>
105.1356

> <EXACT_MASS>
105.078978601

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.0008678763940202

> <JCHEM_AVERAGE_POLARIZABILITY>
11.137334505105535

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R)-2-aminobutane-1,3-diol

> <ALOGPS_LOGP>
-1.45

> <JCHEM_LOGP>
-1.5293207946666665

> <ALOGPS_LOGS>
0.88

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.360993899016686

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.638062800999162

> <JCHEM_PKA_STRONGEST_BASIC>
9.296180617653079

> <JCHEM_POLAR_SURFACE_AREA>
66.48

> <JCHEM_REFRACTIVITY>
26.592399999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.05e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
L-threoninol

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01724

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03054

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
L-Threoninol

$$$$