Mrv0541 11291314212D          

 34 36  0  0  0  0            999 V2000
    4.3974    2.6812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    6.0475    2.6812    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    3.5062    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -0.6188    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.6188    0.0000 N   0  0  2  0  0  0  0  0  0  0  0  0
    4.5080   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.2688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -3.0938    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080   -3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0313    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9370    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5080    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2224    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6499    0.6186    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0789    0.6187    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0789    1.4437    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.3644    1.8562    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6499    1.4436    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.7934    1.8562    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    1.8561    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3644    2.6812    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2210    1.4436    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9355    2.6811    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 22  1  0  0  0  0
  2 22  1  0  0  0  0
  3 22  1  0  0  0  0
  4  6  1  0  0  0  0
  4 12  1  0  0  0  0
  5  9  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  2  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 18  2  0  0  0  0
 14 18  1  0  0  0  0
 15 20  1  0  0  0  0
 16 21  2  0  0  0  0
 17 20  2  0  0  0  0
 17 21  1  0  0  0  0
 17 22  1  0  0  0  0
  5 23  1  6  0  0  0
 23 24  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 24 28  1  0  0  0  0
 23 25  1  0  0  0  0
 26 29  1  6  0  0  0
 28 30  1  6  0  0  0
 25 31  1  1  0  0  0
 27 32  1  1  0  0  0
 30 33  1  0  0  0  0
 30 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00857

> <DATABASE_NAME>
drugbank

> <SMILES>
CN(CCC(OC1=CC=C(C=C1)C(F)(F)F)C1=CC=CC=C1)C1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C23H26F3NO7/c1-27(21-19(30)17(28)18(29)20(34-21)22(31)32)12-11-16(13-5-3-2-4-6-13)33-15-9-7-14(8-10-15)23(24,25)26/h2-10,16-21,28-30H,11-12H2,1H3,(H,31,32)/t16?,17-,18-,19+,20-,21?/m0/s1

> <INCHI_KEY>
ROQAUFRWFXOLOE-GDBUUVARSA-N

> <FORMULA>
C23H26F3NO7

> <MOLECULAR_WEIGHT>
485.4502

> <EXACT_MASS>
485.166136806

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8293982382728952

> <JCHEM_AVERAGE_POLARIZABILITY>
45.72975158617769

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-3,4,5-trihydroxy-6-[methyl({3-phenyl-3-[4-(trifluoromethyl)phenoxy]propyl})amino]oxane-2-carboxylic acid

> <ALOGPS_LOGP>
2.36

> <JCHEM_LOGP>
-0.06894780097976701

> <ALOGPS_LOGS>
-3.56

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.479109259122707

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.3675982169464107

> <JCHEM_PKA_STRONGEST_BASIC>
6.313067488729257

> <JCHEM_POLAR_SURFACE_AREA>
119.69000000000003

> <JCHEM_REFRACTIVITY>
113.19169999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.33e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00857

> <NAME>
Fluoxetine glucuronide

$$$$