Mrv0541 02231220392D          

 14 15  0  0  1  0            999 V2000
   13.2472  -11.0575    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6712  -12.0423    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.2737  -12.3393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.5874   -8.3478    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   15.9815   -9.9552    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1950   -9.1583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.7152  -10.9804    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.4926  -10.5810    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.7060   -9.7842    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0478   -9.8245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9617  -10.6450    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1748   -7.6335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.8867  -11.7873    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8426  -12.8492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 11  1  1  1  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  1  1  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
FDB023911

> <DATABASE_NAME>
foodb

> <SMILES>
COC(=O)[C@@H]1C2CCC(C[C@@H]1O)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C10H17NO3/c1-11-6-3-4-7(11)9(8(12)5-6)10(13)14-2/h6-9,12H,3-5H2,1-2H3/t6?,7?,8-,9+/m0/s1

> <INCHI_KEY>
QIQNNBXHAYSQRY-ABIFROTESA-N

> <FORMULA>
C10H17NO3

> <MOLECULAR_WEIGHT>
199.2469

> <EXACT_MASS>
199.120843415

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
20.816593722450087

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (2R,3S)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

> <ALOGPS_LOGP>
0.14

> <JCHEM_LOGP>
-0.2131918396666671

> <ALOGPS_LOGS>
0.47

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.5954100931088

> <JCHEM_PKA_STRONGEST_BASIC>
9.0392885149116

> <JCHEM_POLAR_SURFACE_AREA>
49.77

> <JCHEM_REFRACTIVITY>
51.3384

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.87e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ecgonine methyl ester

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB023911

> <GENERIC_NAME>
Ecgonine methyl ester

$$$$