444599
  -OEChem-10051720003D

 21 20  0     1  0  0  0  0  0999 V2000
    1.2001   -0.3580   -1.3826 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872    0.5304    0.3259 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7118   -1.9500    0.2182 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7896    0.2382    0.7664 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5574    0.3706   -0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4672   -0.5167    0.3783 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.9542    0.0212    0.2541 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3003    1.8719   -0.0935 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9140   -0.2075   -0.1961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5605    0.1781   -1.3529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4613   -0.3095    1.4564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9998    0.1070    1.3450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2494   -0.9949   -0.0250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7071    0.6966   -0.1673 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3556    2.1722   -0.5575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2589    2.1399    0.9676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0956    2.4620   -0.5616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5801   -2.2092    0.6835 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0216   -2.4755    0.6936 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5615    0.4930    1.7205 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5328   -0.3078    0.5361 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  4  1  0  0  0  0
  2 21  1  0  0  0  0
  3  6  1  0  0  0  0
  3 18  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 10  1  0  0  0  0
  6  9  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
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02697

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CC(C)[C@@H](N)C(=O)NO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12N2O2/c1-3(2)4(6)5(8)7-9/h3-4,9H,6H2,1-2H3,(H,7,8)/t4-/m1/s1

> <INCHI_KEY>
USSBBYRBOWZYSB-SCSAIBSYSA-N

> <FORMULA>
C5H12N2O2

> <MOLECULAR_WEIGHT>
132.161

> <EXACT_MASS>
132.089877638

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.8795063912993006

> <JCHEM_AVERAGE_POLARIZABILITY>
13.506503643071532

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R)-2-amino-N-hydroxy-3-methylbutanamide

> <ALOGPS_LOGP>
-0.85

> <JCHEM_LOGP>
-0.9805380356986022

> <ALOGPS_LOGS>
0.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.80264751416566

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.930800425322193

> <JCHEM_PKA_STRONGEST_BASIC>
7.944413695713127

> <JCHEM_POLAR_SURFACE_AREA>
75.35000000000001

> <JCHEM_REFRACTIVITY>
33.0797

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$