Mrv0541 02241221352D          

 20 21  0  0  1  0            999 V2000
   -0.1659   -1.8564    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0630   -1.0638    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5091   -0.4693    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3099   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8820   -0.0730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7372    0.7392    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4650    1.1279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0595    0.5558    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6991   -0.1863    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.2936   -0.7584    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0213   -0.3697    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8766    0.4425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8638   -0.8656    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6656   -0.0647    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620   -1.6664    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8546   -1.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4675   -2.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6647   -0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8935    0.1252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2367   -1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  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  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  5  9  1  0  0  0  0
  9 10  1  6  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  8 12  1  0  0  0  0
  2 13  1  0  0  0  0
 13 14  1  1  0  0  0
 13 15  1  0  0  0  0
 15 16  1  6  0  0  0
 15 17  1  0  0  0  0
 13 18  1  6  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004295

> <DATABASE_NAME>
foodb

> <SMILES>
CC(C)[C@](O)([C@@H](C)O)C(=O)OCC1=CCN2CCC[C@@H]12

> <INCHI_IDENTIFIER>
InChI=1S/C15H25NO4/c1-10(2)15(19,11(3)17)14(18)20-9-12-6-8-16-7-4-5-13(12)16/h6,10-11,13,17,19H,4-5,7-9H2,1-3H3/t11-,13+,15+/m1/s1

> <INCHI_KEY>
DRVWTOSBCBKXOR-ZLDLUXBVSA-N

> <FORMULA>
C15H25NO4

> <MOLECULAR_WEIGHT>
283.3633

> <EXACT_MASS>
283.178358293

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
30.988678495876588

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.36

> <JCHEM_LOGP>
0.8565826193333326

> <ALOGPS_LOGS>
-0.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.8008992296846

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.3429961300961

> <JCHEM_PKA_STRONGEST_BASIC>
8.361161081322797

> <JCHEM_POLAR_SURFACE_AREA>
70

> <JCHEM_REFRACTIVITY>
76.6246

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.89e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
supinine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004295

> <GENERIC_NAME>
Supinine

$$$$