Mrv0541 02241212572D          

 24 25  0  0  0  0            999 V2000
   -4.6054    1.3465    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -5.0903    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6054    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    1.3465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    1.0915    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.8207    0.2665    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0361    0.0116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5512    0.6790    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7812    2.1311    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9742    2.3026    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7193    3.0872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9123    3.2587    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.2713    3.7003    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    4.0434    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3603    2.6457    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    4.2149    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2094    4.6565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1672    2.4741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6152    1.8610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4467    2.8172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6574    4.8684    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8207    1.9165    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4023    1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0179    2.0609    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  5  1  0  0  0  0
  2  3  1  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  5  6  1  0  0  0  0
  4  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
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  1  1  0  0  0
 14 16  1  6  0  0  0
 14 17  1  0  0  0  0
 12 18  1  6  0  0  0
 15 19  1  0  0  0  0
 15 20  1  0  0  0  0
 14 21  1  1  0  0  0
  5 22  1  6  0  0  0
  1 23  1  1  0  0  0
  1 24  1  6  0  0  0
M  END
> <DATABASE_ID>
FDB001505

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@](C)(O)[C@@](O)(C(C)C)C(=O)OCC1=CCN2CC[C@@]([H])(O)[C@@]12[H]

> <INCHI_IDENTIFIER>
InChI=1S/C15H25NO5/c1-9(2)15(20,10(3)17)14(19)21-8-11-4-6-16-7-5-12(18)13(11)16/h4,9-10,12-13,17-18,20H,5-8H2,1-3H3/t10-,12+,13+,15-/m0/s1

> <INCHI_KEY>
SFVVQRJOGUKCEG-ZGFBFQLVSA-N

> <FORMULA>
C15H25NO5

> <MOLECULAR_WEIGHT>
299.3627

> <EXACT_MASS>
299.173272915

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.74697694699978

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[(1R,7aR)-1-hydroxy-2,3,5,7a-tetrahydro-1H-pyrrolizin-7-yl]methyl (2S)-2-hydroxy-2-[(1S)-1-hydroxyethyl]-3-methylbutanoate

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
-0.291114993666667

> <ALOGPS_LOGS>
-0.77

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.31270179754289

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.342357304233317

> <JCHEM_PKA_STRONGEST_BASIC>
7.816512056494238

> <JCHEM_POLAR_SURFACE_AREA>
90.23

> <JCHEM_REFRACTIVITY>
77.9425

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.08e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
lycopsamine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001505

> <GENERIC_NAME>
Lycopsamine

$$$$