640993
  -OEChem-10051720343D

 20 19  0     1  0  0  0  0  0999 V2000
   -2.1549   -0.9038   -0.4764 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1778    1.8160    0.3908 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.5340   -0.2329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2696    0.6088   -0.3075 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.6460    0.2120    0.2428 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1457   -0.1548   -0.8193 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9651   -1.0442    1.2025 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4114   -1.3733   -0.8360 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3943    0.8584   -1.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6329   -0.0243    1.3118 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3589    1.0326    0.1034 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6562    0.5996   -0.2120 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7987   -1.0328   -0.8726 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0343    0.2390   -1.8348 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2871   -0.2469    1.8801 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0451   -1.4835    1.5982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7280   -1.8305    1.2330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5224    2.5502    0.2923 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0256    2.1748   -0.0454 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6785   -1.6944   -0.1724 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 20  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04383

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H13NO/c1-4(2)5(6)3-7/h4-5,7H,3,6H2,1-2H3/t5-/m1/s1

> <INCHI_KEY>
NWYYWIJOWOLJNR-RXMQYKEDSA-N

> <FORMULA>
C5H13NO

> <MOLECULAR_WEIGHT>
103.1628

> <EXACT_MASS>
103.099714043

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.998742241535159

> <JCHEM_AVERAGE_POLARIZABILITY>
12.237283589260262

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S)-2-amino-3-methylbutan-1-ol

> <ALOGPS_LOGP>
-0.30

> <JCHEM_LOGP>
-0.011490631333333251

> <ALOGPS_LOGS>
0.44

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.119863597980967

> <JCHEM_PKA_STRONGEST_BASIC>
9.899776815766906

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
29.625500000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.86e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$