Mrv0541 05041405292D          

 24 26  0  0  1  0            999 V2000
    0.0773    0.5912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2983   -5.6451    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1233   -5.6459    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8865   -4.9302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5365   -4.9319    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2997   -4.2162    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
    2.1247   -4.2170    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0605   -0.5572    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.6396   -0.9304    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.1275   -1.3591    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.5379   -3.5029    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.1261   -2.7880    0.0000 C   0  0  0  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
    3.3629   -3.5037    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3011   -2.7872    0.0000 O   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
    1.7129   -3.5021    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  2  0  0  0  0
  4  2  1  0  0  0  0
  5  3  1  0  0  0  0
  6  4  2  0  0  0  0
  8  7  1  0  0  0  0
 11  5  2  0  0  0  0
 11  6  1  0  0  0  0
 12  7  1  0  0  0  0
 12  9  1  0  0  0  0
 13  8  1  0  0  0  0
 13 10  1  0  0  0  0
 14  9  1  0  0  0  0
 14 10  1  0  0  0  0
 15 11  1  0  0  0  0
 16 15  1  0  0  0  0
 17  1  1  0  0  0  0
 17 12  1  0  0  0  0
 17 13  1  0  0  0  0
 15 18  1  1  0  0  0
 19 16  2  0  0  0  0
 14 20  1  1  0  0  0
 20 16  1  0  0  0  0
 12 21  1  6  0  0  0
 13 22  1  1  0  0  0
 14 23  1  6  0  0  0
 15 24  1  1  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>
ZTVIKZXZYLEVOL-LXTVHRRPSA-N

> <FORMULA>
C16H21NO3

> <MOLECULAR_WEIGHT>
275.3428

> <EXACT_MASS>
275.152143543

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
41

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.995880885836162

> <JCHEM_AVERAGE_POLARIZABILITY>
29.2906898256545

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3S,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_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <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>
75.80539999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.57e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB02161

> <SECONDARY_ACCESSION_NUMBERS>
EXPT01792

> <DRUG_GROUPS>
experimental

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

$$$$