445969
  -OEChem-10051720123D

 18 17  0     1  0  0  0  0  0999 V2000
    0.8370    1.1829    0.8316 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8037   -1.1721    0.8385 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0663    0.0064   -0.2511 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0742   -0.0284   -0.2407 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    0.3404   -0.3126 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6943   -0.3269   -0.3087 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8207   -0.6841   -0.2776 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8402    0.6818   -0.2794 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8054    0.9780   -1.1969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8021   -0.9774   -1.1840 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7808   -1.3093    0.6200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8001   -1.3299   -1.1602 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8113    1.3149    0.6126 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8320    1.3193   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2868    1.9717    0.6917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6893   -0.6148    1.6275 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0643    0.5808    0.5337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0608   -0.5934    0.5507 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 15  1  0  0  0  0
  2  6  1  0  0  0  0
  2 16  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  4  8  1  0  0  0  0
  4 18  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
> <DATABASE_ID>
DB03278

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
OC[C@H](O)[C@@H](O)CO

> <INCHI_IDENTIFIER>
InChI=1S/C4H10O4/c5-1-3(7)4(8)2-6/h3-8H,1-2H2/t3-,4-/m0/s1

> <INCHI_KEY>
UNXHWFMMPAWVPI-IMJSIDKUSA-N

> <FORMULA>
C4H10O4

> <MOLECULAR_WEIGHT>
122.1198

> <EXACT_MASS>
122.057908808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-9.580066689926077e-07

> <JCHEM_AVERAGE_POLARIZABILITY>
11.624074279377826

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S)-butane-1,2,3,4-tetrol

> <ALOGPS_LOGP>
-2.03

> <JCHEM_LOGP>
-2.4693489646666666

> <ALOGPS_LOGS>
0.98

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.285181811808233

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.044993073077713

> <JCHEM_PKA_STRONGEST_BASIC>
-2.973906601202132

> <JCHEM_POLAR_SURFACE_AREA>
80.92

> <JCHEM_REFRACTIVITY>
26.478599999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.16e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$