8285
  -OEChem-10061700243D

 21 20  0     0  0  0  0  0  0999 V2000
    1.7201    1.7877   -0.1067 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6657   -0.1270   -1.7769 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7579    0.1416    1.7042 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6809   -1.7915    0.1506 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0050    0.0043    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9171    0.8965   -0.8695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8516   -0.9024   -0.9063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9004    0.9180    0.8761 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8525   -0.9272    0.9160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5798    0.2938   -1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3134    1.5165   -1.5411 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2170   -1.5294   -1.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5007   -1.5719   -0.3308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5256    1.5684    0.2563 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3064    1.5678    1.5286 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4891   -0.3473    1.5926 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091   -1.5651    1.5315 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3816    1.2568    0.3674 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3985    0.2356   -1.2517 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2272   -0.1999    2.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1789   -2.3415    0.7791 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2  7  1  0  0  0  0
  2 19  1  0  0  0  0
  3  8  1  0  0  0  0
  3 20  1  0  0  0  0
  4  9  1  0  0  0  0
  4 21  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  9  1  0  0  0  0
  6 10  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
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  9 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13526

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(CO)(CO)CO

> <INCHI_IDENTIFIER>
InChI=1S/C5H12O4/c6-1-5(2-7,3-8)4-9/h6-9H,1-4H2

> <INCHI_KEY>
WXZMFSXDPGVJKK-UHFFFAOYSA-N

> <FORMULA>
C5H12O4

> <MOLECULAR_WEIGHT>
136.147

> <EXACT_MASS>
136.073558866

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
13.534007504226034

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2,2-bis(hydroxymethyl)propane-1,3-diol

> <ALOGPS_LOGP>
-1.92

> <JCHEM_LOGP>
-2.7385865126666666

> <ALOGPS_LOGS>
0.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.817713825596208

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.297559418357409

> <JCHEM_PKA_STRONGEST_BASIC>
-2.842706470203618

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
31.727699999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.79e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pentek

> <JCHEM_VEBER_RULE>
0

$$$$