Mrv0541 09041212572D          

 18 19  0  0  0  0            999 V2000
   -0.6284    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9584    2.3194    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    0.2854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2795    2.6769    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    1.5229    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    2.9799    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  1  0  0  0  0
  8  6  1  0  0  0  0
  8  7  1  0  0  0  0
  9  2  1  0  0  0  0
  9  3  1  0  0  0  0
  9  6  1  0  0  0  0
  4 10  1  6  0  0  0
  5 11  1  1  0  0  0
  7 12  1  6  0  0  0
  8 13  1  1  0  0  0
  4 14  1  1  0  0  0
  5 15  1  6  0  0  0
  6 16  1  1  0  0  0
  7 17  1  1  0  0  0
  8 18  1  6  0  0  0
M  END
> <DATABASE_ID>
DB01816

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]1(O)CCN2C[C@]([H])(O)[C@@]([H])(O)[C@]([H])(O)[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO4/c10-4-1-2-9-3-5(11)7(12)8(13)6(4)9/h4-8,10-13H,1-3H2/t4-,5-,6+,7+,8+/m0/s1

> <INCHI_KEY>
JDVVGAQPNNXQDW-TVNFTVLESA-N

> <FORMULA>
C8H15NO4

> <MOLECULAR_WEIGHT>
189.209

> <EXACT_MASS>
189.100107973

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
28

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9891788450793789

> <JCHEM_AVERAGE_POLARIZABILITY>
18.779314815643485

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6S,7R,8R,8aR)-octahydroindolizine-1,6,7,8-tetrol

> <ALOGPS_LOGP>
-2.13

> <JCHEM_LOGP>
-2.55449338

> <ALOGPS_LOGS>
0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.937923280643474

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.890403197844769

> <JCHEM_PKA_STRONGEST_BASIC>
8.961021131034355

> <JCHEM_POLAR_SURFACE_AREA>
84.16000000000001

> <JCHEM_REFRACTIVITY>
44.4357

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.11e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01816

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01055

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Castanospermine

> <SYNONYMS>
(1S-(1α,6β,7α,8β,8αβ))-octahydro-1,6,7,8-indolizinetetrol; (1S,6S,7R,8R,8aR)-1,6,7,8-tetrahydroxyindolizidine; 1,6,7,8-tetrahydroxyoctahydroindolizine

$$$$