Mrv2104 06072104342D          

 11 11  0  0  0  0            999 V2000
10000.797610000.5336    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.511810000.1207    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
10000.797610001.3593    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.4981 9998.6806    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.743010000.1299    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9979 9999.3453    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.8229 9999.3453    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.077810000.1299    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.893410001.2608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.936010001.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.410410000.6149    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  4  1  1  0  0  0
  8  1  1  6  0  0  0
 11 10  1  0  0  0  0
 11  9  1  0  0  0  0
 11  5  1  0  0  0  0
 11  8  1  0  0  0  0
M  CHG  2   2  -1  11   1
M  END
> <DATABASE_ID>
PHUB001875

> <DATABASE_NAME>
phytohub

> <SMILES>
C[N+]1(C)C[C@H](O)C[C@H]1C([O-])=O

> <INCHI_IDENTIFIER>
InChI=1/C7H13NO3/c1-8(2)4-5(9)3-6(8)7(10)11/h5-6,9H,3-4H2,1-2H3/t5-,6+/s2

> <INCHI_KEY>
MUNWAHDYFVYIKH-MZQZIECVNA-N

> <FORMULA>
C7H13NO3

> <MOLECULAR_WEIGHT>
159.185

> <EXACT_MASS>
159.089543283

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
24

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0001138946510810257

> <JCHEM_AVERAGE_POLARIZABILITY>
15.868959601258915

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,4R)-4-hydroxy-1,1-dimethylpyrrolidin-1-ium-2-carboxylate

> <ALOGPS_LOGP>
-1.54

> <JCHEM_LOGP>
-5.024127701138411

> <ALOGPS_LOGS>
-1.24

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.300851920711697

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.058456074103659

> <JCHEM_PKA_STRONGEST_BASIC>
-3.557011720295096

> <JCHEM_POLAR_SURFACE_AREA>
60.36

> <JCHEM_REFRACTIVITY>
61.4276

> <JCHEM_ROTATABLE_BOND_COUNT>
1

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.22e+01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(-)-betonicine

> <JCHEM_VEBER_RULE>
0

$$$$