HTQ
  Mrv0541 02231216002D          

 24 26  0  0  0  0            999 V2000
   -0.1681    1.8120    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.7607    1.8275    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8989    1.0101    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.3827    1.4388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5890    1.4388    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.1089    0.7265    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4886    1.1034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7287    2.2519    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1513    2.9605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3107    0.2952    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8975   -0.4188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0725   -0.4180    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3093   -1.1337    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8961   -1.8478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3079   -2.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0711   -1.8469    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8947   -3.2767    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -2.5610    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0697   -3.2759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1343   -1.1345    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3025    2.3803    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4484    1.2076    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8535    1.9594    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7253   -1.1331    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  1 21  1  6  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  6  0  0  0
  3 22  1  1  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 23  1  1  0  0  0
  6  7  1  0  0  0  0
  8  9  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 20  1  1  0  0  0
 13 24  1  1  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 16 18  2  0  0  0  0
 17 19  2  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02161

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@](O)(C(=O)O[C@]1([H])C[C@]2([H])CC[C@]([H])(C1)N2C)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H21NO3/c1-17-12-7-8-13(17)10-14(9-12)20-16(19)15(18)11-5-3-2-4-6-11/h2-6,12-15,18H,7-10H2,1H3/t12-,13+,14+,15-/m1/s1

> <INCHI_KEY>
InChIKey=ZTVIKZXZYLEVOL-CBBWQLFWSA-N

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
29.255208311132407

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_EXACT_MASS>
275.152143543

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_FORMULA>
C16H21NO3

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2R)-2-hydroxy-2-phenylacetate

> <ALOGPS_LOGP>
1.91

> <JCHEM_LOGP>
1.593867434333332

> <ALOGPS_LOGS>
-1.69

> <JCHEM_MASS>
275.3428

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.99215218165852

> <JCHEM_PKA_STRONGEST_BASIC>
9.384485571609535

> <JCHEM_POLAR_SURFACE_AREA>
49.769999999999996

> <JCHEM_REFRACTIVITY>
75.80540000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1R,3R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl (2R)-2-hydroxy-2-phenylacetate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02161

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Hydroxy-Phenyl-Acetic Acid 8-Methyl-8-Aza-Bicyclo[3.2.1]Oct-3-Yl Ester

$$$$