305
  -OEChem-10051719083D

 21 20  0     0  0  0  0  0  0999 V2000
    2.8438   -0.2447   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8815   -0.0256    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.4860   -0.6925    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0018    0.8116   -1.2653 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9665   -1.0928    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0437    0.8711    1.2189 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5636    0.3730    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5503   -1.2977    0.9513 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5649   -1.3696   -0.8202 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6981    0.2022   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0502    1.1084   -1.3741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3944    1.7160   -1.1807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8610   -1.6856    0.9208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9431   -0.6003   -0.0166 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8360   -1.7236   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7933    0.2953    2.1147 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4097    1.7559    1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0891    1.1937    1.2633 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5343    0.9794   -0.9066 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5448    1.0391    0.8656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9121   -0.7787    0.8097 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 21  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
M  CHG  1   2   1
M  END
> <DATABASE_ID>
DB00122

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
C[N+](C)(C)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C5H14NO/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3/q+1

> <INCHI_KEY>
OEYIOHPDSNJKLS-UHFFFAOYSA-N

> <FORMULA>
C5H14NO

> <MOLECULAR_WEIGHT>
104.1708

> <EXACT_MASS>
104.107539075

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9999998925865887

> <JCHEM_AVERAGE_POLARIZABILITY>
12.56561305801337

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
1

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2-hydroxyethyl)trimethylazanium

> <ALOGPS_LOGP>
-3.59

> <JCHEM_LOGP>
-4.662269162805079

> <ALOGPS_LOGS>
-1.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.968714076810004

> <JCHEM_PKA_STRONGEST_BASIC>
-3.2498844628033043

> <JCHEM_POLAR_SURFACE_AREA>
20.23

> <JCHEM_REFRACTIVITY>
42.194

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.61e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

$$$$