Mrv0541 02231220382D          

 13 14  0  0  1  0            999 V2000
   15.2778   -6.7990    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.7019   -7.7839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.3043   -8.0809    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   17.6181   -4.0892    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   18.0122   -5.6965    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   18.2257   -4.8997    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7458   -6.7221    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   19.5235   -6.3225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   19.7370   -5.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0785   -5.5661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.9922   -6.3865    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   17.2056   -3.3747    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9173   -7.5290    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
  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  6  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM036081

> <DATABASE_NAME>
chemdb

> <SMILES>
CN1C2CCC1[C@@H]([C@@H](O)C2)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C9H15NO3/c1-10-5-2-3-6(10)8(9(12)13)7(11)4-5/h5-8,11H,2-4H2,1H3,(H,12,13)/t5?,6?,7-,8-/m0/s1

> <INCHI_KEY>
PHMBVCPLDPDESM-GHNGIAPOSA-N

> <FORMULA>
C9H15NO3

> <MOLECULAR_WEIGHT>
185.2203

> <EXACT_MASS>
185.105193351

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
18.958509301748336

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.69

> <JCHEM_LOGP>
-3.0901585696393723

> <ALOGPS_LOGS>
0.75

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.871788470590886

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.4801822466094126

> <JCHEM_PKA_STRONGEST_BASIC>
9.69054450259908

> <JCHEM_POLAR_SURFACE_AREA>
60.77

> <JCHEM_REFRACTIVITY>
46.5693

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.05e+03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
pseudoecgonine

> <JCHEM_VEBER_RULE>
0

> <NAME>
Pseudoecgonine

$$$$