670
  -OEChem-10051719423D

 12 11  0     0  0  0  0  0  0999 V2000
   -2.4087    0.0956   -0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4087    0.0955    0.0027 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.2771    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0470   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2837   -0.7576    0.0057 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2837   -0.7575   -0.0053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3178   -1.3664    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3182   -1.4051   -0.8749 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3178   -1.3671   -0.9121 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3182   -1.4040    0.8759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4082    0.5715   -0.8512 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4082    0.5723    0.8503 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
M  END
> <DATABASE_ID>
DB01775

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OCC(=O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2

> <INCHI_KEY>
RXKJFZQQPQGTFL-UHFFFAOYSA-N

> <FORMULA>
C3H6O3

> <MOLECULAR_WEIGHT>
90.0779

> <EXACT_MASS>
90.031694058

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
12

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-3.768707513885543e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
8.104016589966427

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1,3-dihydroxypropan-2-one

> <ALOGPS_LOGP>
-1.65

> <JCHEM_LOGP>
-1.5282162836666666

> <ALOGPS_LOGS>
0.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.201027405553608

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.50301556976906

> <JCHEM_PKA_STRONGEST_BASIC>
-3.321909400419931

> <JCHEM_POLAR_SURFACE_AREA>
57.53

> <JCHEM_REFRACTIVITY>
19.599199999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.38e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$