ECG
  Mrv0541 02231217502D          

 18 19  0  0  0  0            999 V2000
   -0.4132   -0.0716    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0927    0.6370    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8361    0.6525    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9743   -0.1649    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.3861   -0.8797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0335   -0.4485    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5136    0.2638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6533    1.0769    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4581    0.2638    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1779   -0.5121    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6342   -0.6574    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9144   -1.4335    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7098   -1.1428    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0759    1.7855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2272    1.2053    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5239    0.0326    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7782    0.7844    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6114   -0.2996    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  1  0  0  0  0
  2 15  1  1  0  0  0
  3  4  1  0  0  0  0
  4  5  1  6  0  0  0
  4  9  1  0  0  0  0
  4 16  1  1  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 17  1  6  0  0  0
  8 14  1  0  0  0  0
  9 10  1  6  0  0  0
  9 18  1  1  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB04688

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@@]([H])(N1C)[C@@]([H])(C(=O)OC)[C@@]([H])(O)C2

> <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-UYXSQOIJSA-N

> <FORMULA>
C10H17NO3

> <MOLECULAR_WEIGHT>
199.2469

> <EXACT_MASS>
199.120843415

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
31

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9909476069286751

> <JCHEM_AVERAGE_POLARIZABILITY>
21.05056695393011

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl (1R,2R,3S,5S)-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_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.595410093108798

> <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>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB04688

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Methylecgonine

> <SYNONYMS>
Ecgonine methyl ester

$$$$