Mrv0541 07221312522D          

 34 36  0  0  0  0            999 V2000
   -4.8911    0.4714    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6055    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6055   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8911   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1766    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -1.1786    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -0.7661    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4621   -2.0036    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    0.0589    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332    0.4714    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -2.0036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0332   -3.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -3.2411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187   -2.4161    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6043   -3.6536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0168   -4.3681    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1918   -2.9391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1102   -4.0661    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3187    0.8839    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5218    1.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    2.3350    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.5218    1.9225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.1926    0.6849    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9071    1.0975    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9071    1.9225    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6216    0.6850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1926    3.1600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216    2.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2363    2.3350    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3360    1.0975    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6216   -0.1400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  5  6  1  0  0  0  0
  1  6  2  0  0  0  0
  5  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  9 12  1  0  0  0  0
 13 12  1  0  0  0  0
 12 14  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 13 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  1  0  0  0  0
 18 20  1  0  0  0  0
 18 21  1  0  0  0  0
 11 22  1  0  0  0  0
 22 23  1  1  0  0  0
 25 23  1  0  0  0  0
 23 26  1  0  0  0  0
 24 25  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
 27 29  1  1  0  0  0
 24 30  1  1  0  0  0
 28 31  1  6  0  0  0
 25 32  1  6  0  0  0
 29 33  1  0  0  0  0
 29 34  2  0  0  0  0
M  END
> <DATABASE_ID>
DBMET00964

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)C(ONCCC(OC2=CC=C(C=C2)C(F)(F)F)C2=CC=CC=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C22H24F3NO8/c23-22(24,25)13-6-8-14(9-7-13)32-15(12-4-2-1-3-5-12)10-11-26-34-21-18(29)16(27)17(28)19(33-21)20(30)31/h1-9,15-19,21,26-29H,10-11H2,(H,30,31)/t15?,16-,17-,18+,19-,21?/m0/s1

> <INCHI_KEY>
LUIHTMWIRNJSNW-FRYOACGXSA-N

> <FORMULA>
C22H24F3NO8

> <MOLECULAR_WEIGHT>
487.4231

> <EXACT_MASS>
487.145401364

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9949669913047705

> <JCHEM_AVERAGE_POLARIZABILITY>
44.77830661972017

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
1.71

> <JCHEM_LOGP>
0.4481764768873691

> <ALOGPS_LOGS>
-3.46

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.184293861564575

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0262535740828107

> <JCHEM_PKA_STRONGEST_BASIC>
4.676537949676085

> <JCHEM_POLAR_SURFACE_AREA>
137.71

> <JCHEM_REFRACTIVITY>
119.8621

> <JCHEM_ROTATABLE_BOND_COUNT>
10

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.69e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET00964

> <NAME>
Norfluoxetine glucuronide

$$$$