Mrv0541 05041409572D          

 13 14  0  0  0  0            999 V2000
    0.0773    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7400   -1.2658    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197   -1.6427    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9893   -0.5417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6113   -0.9304    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.4999   -0.1173    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5393   -2.0740    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8706    0.2456    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0368   -0.3671    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9039   -1.0800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  6  2  1  0  0  0  0
  6  4  1  0  0  0  0
  7  3  1  0  0  0  0
  7  5  1  0  0  0  0
  8  4  1  0  0  0  0
  8  5  1  0  0  0  0
  9  1  1  0  0  0  0
  9  6  1  0  0  0  0
  9  7  1  0  0  0  0
  8 10  1  6  0  0  0
  6 11  1  1  0  0  0
  7 12  1  6  0  0  0
  8 13  1  1  0  0  0
M  END
> <DATABASE_ID>
DB04026

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@]12CC[C@]([H])(C[C@@]([H])(O)C1)N2C

> <INCHI_IDENTIFIER>
InChI=1S/C8H15NO/c1-9-6-2-3-7(9)5-8(10)4-6/h6-8,10H,2-5H2,1H3/t6-,7+,8-

> <INCHI_KEY>
CYHOMWAPJJPNMW-RNLVFQAGSA-N

> <FORMULA>
C8H15NO

> <MOLECULAR_WEIGHT>
141.2108

> <EXACT_MASS>
141.115364107

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
25

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9979898073881285

> <JCHEM_AVERAGE_POLARIZABILITY>
16.122936516378733

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol

> <ALOGPS_LOGP>
0.86

> <JCHEM_LOGP>
0.03356066499999985

> <ALOGPS_LOGS>
0.66

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.160811554696016

> <JCHEM_PKA_STRONGEST_BASIC>
9.695886905323272

> <JCHEM_POLAR_SURFACE_AREA>
23.47

> <JCHEM_REFRACTIVITY>
40.5938

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.45e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB04026

> <SECONDARY_ACCESSION_NUMBERS>
EXPT02685

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Pseudotropine

> <SYNONYMS>
(3-exo)-8-methyl-8-azabicyclo[3.2.1]octan-3-ol; 1αH,5αH-tropan-3β-ol; 3-pseudotropanol; 3β-tropanol; exo-8-methyl-8-azabicyclo[3.2.1]octan-3-ol; pseudotropanol; ψ-tropine

$$$$