700
  -OEChem-05161818593D

 11 10  0     0  0  0  0  0  0999 V2000
    1.8198    0.1639   -0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8460   -0.1503   -0.0043 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5474    0.5066    0.0045 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5737   -0.5202    0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4629    1.1496    0.8876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4534    1.1639   -0.8676 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5249   -1.1586   -0.8844 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5303   -1.1518    0.8979 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9373   -0.7214   -0.8436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5814    0.5534   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -0.5138   -0.0037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03994

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NCCO

> <INCHI_IDENTIFIER>
InChI=1S/C2H7NO/c3-1-2-4/h4H,1-3H2

> <INCHI_KEY>
HZAXFHJVJLSVMW-UHFFFAOYSA-N

> <FORMULA>
C2H7NO

> <MOLECULAR_WEIGHT>
61.0831

> <EXACT_MASS>
61.052763851

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
6.63098407374692

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-aminoethan-1-ol

> <ALOGPS_LOGP>
-1.53

> <JCHEM_LOGP>
-1.3155608773333334

> <ALOGPS_LOGS>
1.14

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.61009842450122

> <JCHEM_PKA_STRONGEST_BASIC>
9.554610607853252

> <JCHEM_POLAR_SURFACE_AREA>
46.25

> <JCHEM_REFRACTIVITY>
16.2111

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.49e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethanolamine

> <JCHEM_VEBER_RULE>
0

$$$$