7618
  -OEChem-04301813083D

 25 24  0     0  0  0  0  0  0999 V2000
   -3.4155    1.3447   -0.1559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8855    2.2612   -0.1578 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5368   -3.6188   -0.1522 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0036    0.0065    0.2357 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0666    0.8986   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2981    0.4738   -0.2397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2521   -1.3617   -0.2172 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4173    0.4419    0.3018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6077    1.8552    0.3146 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8271   -2.3015    0.2964 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0978    0.9675   -1.3215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9410    1.9206    0.1439 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3538    0.4824   -1.3365 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1232   -0.1550    0.1058 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3166   -1.4276   -1.3116 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1900   -1.7660    0.1747 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349    0.4297    1.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7210   -0.5367   -0.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6365    1.8499    1.4091 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9132    2.6318   -0.0112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8644   -2.3067    1.3909 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8204   -2.0799   -0.0974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2645    1.0427    0.2096 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8437    2.2953   -1.1289 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2278   -4.2023    0.2054 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 23  1  0  0  0  0
  2  9  1  0  0  0  0
  2 24  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  9  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 10  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13747

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCCN(CCO)CCO

> <INCHI_IDENTIFIER>
InChI=1S/C6H15NO3/c8-4-1-7(2-5-9)3-6-10/h8-10H,1-6H2

> <INCHI_KEY>
GSEJCLTVZPLZKY-UHFFFAOYSA-N

> <FORMULA>
C6H15NO3

> <MOLECULAR_WEIGHT>
149.1882

> <EXACT_MASS>
149.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_POLARIZABILITY>
16.377970748380932

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[bis(2-hydroxyethyl)amino]ethan-1-ol

> <ALOGPS_LOGP>
-1.38

> <JCHEM_LOGP>
-1.8801365703333337

> <ALOGPS_LOGS>
0.52

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
15.592488438551062

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.115809304716329

> <JCHEM_PKA_STRONGEST_BASIC>
8.439073054943169

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
38.864999999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.97e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triethanolamine

> <JCHEM_VEBER_RULE>
0

$$$$