Mrv2104 06072104262D          

 10 10  0  0  0  0            999 V2000
   -0.8035    1.5169    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5180    1.1044    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5180    0.2793    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035   -0.1330    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0890    0.2793    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0890    1.1044    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6253   -0.1331    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253    1.5169    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8035    2.3419    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6253   -0.9581    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  5  6  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  1  1  0  0  0
  1  9  1  1  0  0  0
  6  8  1  6  0  0  0
  7 10  1  0  0  0  0
M  END
> <DATABASE_ID>
PHUB000840

> <DATABASE_NAME>
phytohub

> <SMILES>
OC[C@H]1NCC[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1/C6H13NO3/c8-3-4-6(10)5(9)1-2-7-4/h4-10H,1-3H2/t4-,5-,6-/s2

> <INCHI_KEY>
YZNNBIPIQWYLDM-KFVSRLJTNA-N

> <FORMULA>
C6H13NO3

> <MOLECULAR_WEIGHT>
147.174

> <EXACT_MASS>
147.089543283

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.977129881479577

> <JCHEM_AVERAGE_POLARIZABILITY>
15.06220119628589

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R)-2-(hydroxymethyl)piperidine-3,4-diol

> <ALOGPS_LOGP>
-1.55

> <JCHEM_LOGP>
-2.195448502

> <ALOGPS_LOGS>
0.59

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.792558102359045

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.431832079316843

> <JCHEM_PKA_STRONGEST_BASIC>
8.630686174074768

> <JCHEM_POLAR_SURFACE_AREA>
72.72

> <JCHEM_REFRACTIVITY>
35.4773

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.73e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fagomine

> <JCHEM_VEBER_RULE>
0

$$$$