Mrv0541 02231215552D          

 12 13  0  0  1  0            999 V2000
    3.2789    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789    1.2375    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.9934    0.8250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9934    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2789   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.0000    0.0000 N   0  0  1  0  0  0  0  0  0  0  0  0
    1.7798   -0.2549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2949    0.4125    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4699    0.4125    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7798    1.0799    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5249    1.8646    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5645    0.8250    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  1  0  0  0
  7  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  1  0  0  0
 10 12  1  0  0  0  0
  2 12  1  0  0  0  0
 12  6  1  6  0  0  0
M  END
> <DATABASE_ID>
DB02034

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1CN2CCC[C@H](O)[C@H]2[C@@H]1O

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO3/c10-5-2-1-3-9-4-6(11)8(12)7(5)9/h5-8,10-12H,1-4H2/t5-,6+,7-,8+/m0/s1

> <INCHI_KEY>
InChIKey=FXUAIOOAOAVCGD-FKSUSPILSA-N

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.074626460163984

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_EXACT_MASS>
173.105193351

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C8H15NO3

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,8S,8aS)-octahydroindolizine-1,2,8-triol

> <ALOGPS_LOGP>
-1.52

> <JCHEM_LOGP>
-1.4067957670000002

> <ALOGPS_LOGS>
0.88

> <JCHEM_MASS>
173.2096

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.38189835886045

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.284673320768636

> <JCHEM_PKA_STRONGEST_BASIC>
9.470513713136212

> <JCHEM_POLAR_SURFACE_AREA>
63.93000000000001

> <JCHEM_REFRACTIVITY>
43.117799999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
swainsonine

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02034

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Swainsonine

$$$$