Mrv0541 02241220432D          

 22 23  0  0  1  0            999 V2000
    1.8896   -2.4749    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.6620   -2.1968    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9170   -3.2987    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0898   -2.2518    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.1665   -2.8422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6586   -1.3696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7067   -3.5253    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1481   -3.5836    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6297   -2.9418    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0829   -1.4245    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3725   -0.9542    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0830   -1.3661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7972   -0.9508    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    4.0797   -2.1899    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.5111   -1.3627    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.2217   -0.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042   -2.1865    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8793   -1.6476    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6171   -0.4641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7936   -0.1255    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5042    0.2885    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0762    0.2850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  5  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  1  0  0  0
  6 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 17  1  1  0  0  0
  5  7  1  0  0  0  0
  8  9  1  0  0  0  0
  1 18  1  6  0  0  0
 13 19  1  1  0  0  0
  1  2  1  0  0  0  0
 13 20  1  6  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
 20 21  1  0  0  0  0
 20 22  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB004288

> <DATABASE_NAME>
foodb

> <SMILES>
[H][C@@]12[C@H](O)CCN1CC=C2COC(=O)[C@](O)(C(C)C)[C@@H](C)O

> <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+/m1/s1

> <INCHI_KEY>
SFVVQRJOGUKCEG-OPQSFPLASA-N

> <FORMULA>
C15H25NO5

> <MOLECULAR_WEIGHT>
299.3627

> <EXACT_MASS>
299.173272915

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
31.649629202968555

> <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-[(1R)-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>
14.312685181459287

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.34351956273223

> <JCHEM_PKA_STRONGEST_BASIC>
8.815325378960022

> <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>
( )-intermedine

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB004288

> <GENERIC_NAME>
Intermedine

$$$$