222285
  -OEChem-02282017523D

 18 17  0     1  0  0  0  0  0999 V2000
    0.9400   -0.9642   -1.0741 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4427   -1.4335    0.4619 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9552    0.4937    0.0834 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196    0.9795   -0.1324 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7569   -0.4595    0.2498 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7316   -0.1953    0.5195 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5975    0.8091    0.3772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3557    0.7703   -0.4853 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1378   -1.2331    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8575    0.1899    1.5383 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3007    1.5822   -0.3363 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5472    1.2206    1.3894 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    1.7461   -0.5000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3497    0.3529   -1.4968 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3845   -1.7578   -1.1607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3796   -1.2397    0.6368 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9804    0.1220   -0.8150 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7347    1.3774    0.7548 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>
DB04481

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/UNXHWFMMPAWVPI-ZXZARUISSA-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+

> <INCHI_KEY>
UNXHWFMMPAWVPI-ZXZARUISSA-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>
11.623273435855882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,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>
L-saccharopine

> <JCHEM_VEBER_RULE>
0

$$$$