Mrv1652306131722012D          

 18 19  0  0  1  0            999 V2000
    0.0000   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -2.8875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -3.7125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8579   -2.4750    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5724   -2.8875    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.2868   -2.4750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0013   -2.8875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -2.6326    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.2708   -3.3000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7859   -3.9674    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.0013   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.2868   -4.1250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.5724   -3.7125    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8579   -4.1250    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2868   -4.9500    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.0409   -4.7521    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  6  1  0  0  0  0
  7  6  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13  9  1  6  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
  7 15  1  0  0  0  0
 15 16  1  6  0  0  0
 14 17  1  1  0  0  0
 12 18  1  6  0  0  0
M  END
> <DATABASE_ID>
DB06580

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCC(=O)O[C@H]1CN2CC[C@H](O)[C@@H]2[C@@H](O)[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C12H21NO5/c1-2-3-9(15)18-8-6-13-5-4-7(14)10(13)12(17)11(8)16/h7-8,10-12,14,16-17H,2-6H2,1H3/t7-,8-,10+,11+,12+/m0/s1

> <INCHI_KEY>
HTJGLYIJVSDQAE-VWNXEWBOSA-N

> <FORMULA>
C12H21NO5

> <MOLECULAR_WEIGHT>
259.302

> <EXACT_MASS>
259.14197278

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_POLARIZABILITY>
27.01727812558581

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-octahydroindolizin-6-yl butanoate

> <ALOGPS_LOGP>
-0.83

> <JCHEM_LOGP>
-0.9682634576666665

> <ALOGPS_LOGS>
0.12

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.176797574001764

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.93214930333231

> <JCHEM_PKA_STRONGEST_BASIC>
8.192228217138744

> <JCHEM_POLAR_SURFACE_AREA>
90.23

> <JCHEM_REFRACTIVITY>
62.8151

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.44e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,6S,7S,8R,8aR)-1,7,8-trihydroxy-octahydroindolizin-6-yl butanoate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06580

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
Celgosivir

> <SYNONYMS>
6-O-Butanoylcastanospermine; Celgosivir

> <INTERNATIONAL_BRANDS>
BuCast

> <SALTS>
Celgosivir hydrochloride

$$$$