8567
  -OEChem-03241819143D

 30 29  0     1  0  0  0  0  0999 V2000
   -0.3018    2.3198   -0.1965 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9145   -0.0423   -1.7145 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3933    1.7714    0.2782 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4238    0.2478    1.6007 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0957   -2.0373    0.1037 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4288   -0.8347   -0.1839 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0918    1.0188    0.2367 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9314   -0.0167   -0.2883 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5394    0.7493   -0.2307 C   0  0  2  0  0  0  0  0  0  0  0  0
   -2.3761    0.2704    0.1756 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0536   -0.6129    0.2587 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3986   -0.7318   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9351   -2.1018    0.3210 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0744    1.0375    1.3326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6501   -1.0120    0.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5970    0.8147   -1.3234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6918    1.2650   -0.1622 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4280   -1.4192   -0.1354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0130   -0.6437    1.3548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197   -0.7453   -1.4542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4025   -0.4821   -0.0013 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3563    2.9512    0.1412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1332    0.8523   -2.0272 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0205   -0.0753    0.1521 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3566    1.7353    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0134    1.0673    1.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3381   -2.9431   -0.0458 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9497   -2.1229    1.4156 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9608   -2.2500   -0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0677   -2.0033    1.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 22  1  0  0  0  0
  2  8  1  0  0  0  0
  2 23  1  0  0  0  0
  3  9  1  0  0  0  0
  3 25  1  0  0  0  0
  4 10  1  0  0  0  0
  4 26  1  0  0  0  0
  5 12  1  0  0  0  0
  5 30  1  0  0  0  0
  6 11  1  0  0  0  0
  6 13  1  0  0  0  0
  6 24  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 14  1  0  0  0  0
  8 10  1  0  0  0  0
  8 15  1  0  0  0  0
  9 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 12  1  0  0  0  0
 10 17  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 12 20  1  0  0  0  0
 12 21  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
M  END
> <DATABASE_ID>
DB09415

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

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

> <INCHI_IDENTIFIER>
InChI=1S/C7H17NO5/c1-8-2-4(10)6(12)7(13)5(11)3-9/h4-13H,2-3H2,1H3/t4-,5+,6+,7+/m0/s1

> <INCHI_KEY>
MBBZMMPHUWSWHV-BDVNFPICSA-N

> <FORMULA>
C7H17NO5

> <MOLECULAR_WEIGHT>
195.215

> <EXACT_MASS>
195.110672651

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
30

> <JCHEM_AVERAGE_POLARIZABILITY>
19.65666677495568

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
6

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

> <ALOGPS_LOGP>
-2.36

> <JCHEM_LOGP>
-3.4043202516666664

> <ALOGPS_LOGS>
0.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
0

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.524639684996114

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.649771460982581

> <JCHEM_PKA_STRONGEST_BASIC>
9.113333213275927

> <JCHEM_POLAR_SURFACE_AREA>
113.18

> <JCHEM_REFRACTIVITY>
44.835699999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.40e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
meglumine

> <JCHEM_VEBER_RULE>
0

$$$$