2033049
  -OEChem-02072018163D

 18 17  0     1  0  0  0  0  0999 V2000
    0.9147   -0.9083    1.1951 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1757   -0.8801   -0.4367 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2472    1.8067    0.2926 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2504    0.5812   -0.3375 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7606   -0.5766   -0.1834 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6267    0.2390    0.2479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1304   -0.2618   -0.7779 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3722    0.7741   -1.4112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3683   -1.4688   -0.6844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3256    1.0754    0.1353 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5684   -0.0069    1.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6530    0.5173   -0.2134 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0502    0.0454   -1.8249 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7698   -1.1504   -0.7275 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4388    2.5524    0.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0884    2.1261   -0.1852 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2335   -0.1130    1.6553 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2512   -0.6412   -1.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 17  1  0  0  0  0
  2  6  1  0  0  0  0
  2 18  1  0  0  0  0
  3  4  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01724

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$