Mrv0541 09031314032D          

 28 30  0  0  0  0            999 V2000
   10.5154   -0.8417    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   11.2301    0.3958    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.3735   -0.0167    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.1272    0.3187    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   14.2667   -1.0087    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.9446   -0.0167    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6590    0.3958    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9446   -0.8417    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2301   -1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6590   -1.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2301   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.6590   -2.0792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.4597   -0.8372    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.9446   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.6792   -0.2943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.2302   -3.7292    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5157   -3.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.8012   -3.7293    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.8012   -4.5542    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.5157   -4.9666    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   11.2302   -4.5542    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.0868   -4.9668    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.5158   -5.7916    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9446   -4.9666    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867   -3.3168    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3722   -3.7293    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.0867   -2.4918    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.9446   -3.3167    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
 28 14  1  0  0  0  0
  6  2  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  2  0  0  0  0
  5 13  2  0  0  0  0
  5 15  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 16 21  1  0  0  0  0
 19 22  1  6  0  0  0
 20 23  1  1  0  0  0
 21 24  1  6  0  0  0
 18 25  1  1  0  0  0
 25 26  2  0  0  0  0
 25 27  1  0  0  0  0
 16 28  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET01187

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(CN1C=NC=N1)C1=C(F)C=C(OC2O[C@@H]([C@@H](O)[C@H](O)[C@H]2O)C(O)=O)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H18FN3O8/c17-9-3-7(1-2-8(9)10(21)4-20-6-18-5-19-20)27-16-13(24)11(22)12(23)14(28-16)15(25)26/h1-3,5-6,10-14,16,21-24H,4H2,(H,25,26)/t10?,11-,12-,13+,14-,16?/m0/s1

> <INCHI_KEY>
XNZQDIJYTGCNLO-SHIOMWLHSA-N

> <FORMULA>
C16H18FN3O8

> <MOLECULAR_WEIGHT>
399.3278

> <EXACT_MASS>
399.107792772

> <JCHEM_ACCEPTOR_COUNT>
10

> <JCHEM_ATOM_COUNT>
46

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9998685873718076

> <JCHEM_AVERAGE_POLARIZABILITY>
35.27756505519666

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{3-fluoro-4-[1-hydroxy-2-(1H-1,2,4-triazol-1-yl)ethyl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-1.5852105142778048

> <ALOGPS_LOGS>
-1.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.197701404647566

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.1453302620504813

> <JCHEM_PKA_STRONGEST_BASIC>
1.9759463516700935

> <JCHEM_POLAR_SURFACE_AREA>
167.39

> <JCHEM_REFRACTIVITY>
98.91969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.56e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET01187

> <NAME>
Voriconazole O-glucuronide derivative (1)

$$$$