Mrv1652305051800332D          

  9  8  0  0  0  0            999 V2000
   -0.4124    0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    0.4124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2374    0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2375   -0.7145    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  5  1  1  0  0  0  0
  5  2  1  0  0  0  0
  5  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  1  1  0  0  0  0
  7  2  1  0  0  0  0
  8  3  1  0  0  0  0
  9  4  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM007425

> <DATABASE_NAME>
chemdb

> <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

> <NAME>
ROSIN, ADDUCT WITH FUMARIC ACID, PENTAERYTHRITOL ESTER

> <CAS>
65997-11-7

> <SYNONYMS>
1,3-Propanediol, 2,2-bis(hydroxymethyl)-; 2,2-bis(hydroxymethyl)propane-1,3-diol; 9-Octadecenoic acid (9Z)-, ester with 2,2-bis(hydroxymethyl)-1,3-propanediol; Castor oil, ester with pentaerythritol; Fatty acids, C5-10, esters with pentaerythritol; Fatty acids, tall-oil, esters with pentaerythritol; Fatty acids, tall-oil, polymers with pentaerythritol; Fatty acids, tall-oil, tetraesters with pentaerythritol; Linseed oil, ester with pentaerythritol; Pentaerythritol; Polyphosphoric acids, polymers with pentaerythritol; Rosin, fumarated, polymer with pentaerythritol; ROSIN, GUM OR WOOD, PARTIALLY HYDROGENATED, PENTAERYTHRITOL ESTER; ROSIN, GUM OR WOOD, PENTAERYTHRITOL ESTER; Rosin, maleated, polymer with pentaerythritol; ROSIN, WOOD, MALEIC ANHYD. MOD., PENTAERYTHRITOL ESTER, ACID #176-186; Soybean oil, ester with pentaerythritol; Sunflower oil, ester with pentaerythritol

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