Mrv0541 02241221472D          

 24 25  0  0  1  0            999 V2000
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    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  2  0  0  0  0  0  0  0  0  0
   -3.1802   -1.5755    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4159   -1.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    1.8546   -1.8953    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    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
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  7  8  1  0  0  0  0
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  9 10  1  0  0  0  0
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 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB001778

> <DATABASE_NAME>
foodb

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H27NO6/c1-10(2)17(22,11(3)19)16(21)23-9-13-5-7-18-8-6-14(15(13)18)24-12(4)20/h5,10-11,14-15,19,22H,6-9H2,1-4H3/t11-,14-,15-,17+/m1/s1

> <INCHI_KEY>
RKDOFSJTBIDAHX-CYHLAULCSA-N

> <FORMULA>
C17H27NO6

> <MOLECULAR_WEIGHT>
341.3994

> <EXACT_MASS>
341.183837601

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
35.356729530413006

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.03

> <JCHEM_LOGP>
0.15001041666666667

> <ALOGPS_LOGS>
-1.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.800899082063157

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.34257485559295

> <JCHEM_PKA_STRONGEST_BASIC>
7.21834769958406

> <JCHEM_POLAR_SURFACE_AREA>
96.3

> <JCHEM_REFRACTIVITY>
87.094

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.32e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(7R,7aR)-7-(acetyloxy)-5,6,7,7a-tetrahydro-3H-pyrrolizin-1-yl]methyl (2S)-2-hydroxy-2-[(1R)-1-hydroxyethyl]-3-methylbutanoate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB001778

> <GENERIC_NAME>
7-Acetylintermedine

$$$$