5460291
  -OEChem-07272210543D

 20 19  0     1  0  0  0  0  0999 V2000
    0.2711   -1.5965    0.1898 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5749    1.4744   -0.5591 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3526    0.8258    1.2317 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6482   -0.1540    0.3592 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4934   -0.3075    0.0864 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0457   -0.3244   -0.4194 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2912    0.2357    0.0900 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2519    0.5906   -0.1654 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.4538   -0.7250   -0.1657 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5532   -0.0191   -0.6475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0236   -0.5000   -1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431    0.4402    1.1658 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1204    1.5533   -0.6705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3006   -1.6899    0.3254 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6083   -0.8931   -1.2366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3686   -1.4506    1.1465 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6174   -0.1900   -1.7361 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6233    1.3052   -1.5155 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0433    1.4971    1.3663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7763    0.7054   -0.0776 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4  9  1  0  0  0  0
  4 20  1  0  0  0  0
  5 10  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 11  1  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16873

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C5H10O5/c6-1-3(8)5(10)4(9)2-7/h1,3-5,7-10H,2H2/t3-,4-,5+/m0/s1

> <INCHI_KEY>
PYMYPHUHKUWMLA-VAYJURFESA-N

> <FORMULA>
C5H10O5

> <MOLECULAR_WEIGHT>
150.13

> <EXACT_MASS>
150.052823422

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-5.155879695788975e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
13.549270347465825

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3S,4S)-2,3,4,5-tetrahydroxypentanal

> <ALOGPS_LOGP>
-2.28

> <JCHEM_LOGP>
-2.9380256209999995

> <ALOGPS_LOGS>
0.40

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.41876126094162

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.337668376209535

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9744929158468105

> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001

> <JCHEM_REFRACTIVITY>
31.383099999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.80e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,10S)-8-oxatetracyclo[8.7.0.0^{2,7}.0^{12,17}]heptadeca-2(7),3,5,12,14,16-hexaene-5,6,10,14,15-pentol

> <JCHEM_VEBER_RULE>
0

$$$$