196
  Mrv1909 05102216022D          

 34 37  0  0  0  0            999 V2000
    1.3287   -0.1367    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.4674    2.1525    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -0.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7512   -0.5267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2281    1.4251    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5717   -0.6130    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3144    2.2456    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.0287   -1.8324    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5339    1.7027    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3387    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137    1.0126    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    0.1876    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1012    0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4512    0.9021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6887    1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4156   -1.2804    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9818    1.0896    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8637    1.6166    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7432   -1.4199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1214    2.4171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -0.6373    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3703   -1.0498    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.7993   -1.0498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0848   -2.2873    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.7993   -1.8748    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.3703   -1.8748    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0848   -3.1123    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5137   -2.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -2.2873    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0585   -1.0498    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559   -0.6373    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6559    0.1876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  2 20  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  5 19  1  0  0  0  0
  6 21  2  0  0  0  0
  7 22  2  0  0  0  0
  8 18  2  0  0  0  0
  8 21  1  0  0  0  0
  9 19  2  0  0  0  0
  9 22  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 15 17  2  0  0  0  0
 16 20  2  0  0  0  0
 17 20  1  0  0  0  0
 23 24  1  0  0  0  0
 24 33  1  1  0  0  0
 23 25  1  0  0  0  0
 26 29  1  1  0  0  0
 27 25  1  0  0  0  0
 26 27  1  0  0  0  0
 27 30  1  6  0  0  0
 28 26  1  0  0  0  0
 24 28  1  0  0  0  0
 28 31  1  6  0  0  0
 33 32  1  0  0  0  0
 33 34  2  0  0  0  0
 25  3  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03500

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)C(OC(CN2C=NC=N2)(CN2C=NC=N2)C2=C(F)C=C(F)C=C2)O[C@@H]([C@H]1O)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C19H20F2N6O7/c20-10-1-2-11(12(21)3-10)19(4-26-8-22-6-24-26,5-27-9-23-7-25-27)34-18-15(30)13(28)14(29)16(33-18)17(31)32/h1-3,6-9,13-16,18,28-30H,4-5H2,(H,31,32)/t13-,14-,15+,16-,18?/m0/s1

> <INCHI_KEY>
GJQIGLSHRFZUJD-PDHYLSHYSA-N

> <FORMULA>
C19H20F2N6O7

> <MOLECULAR_WEIGHT>
482.401

> <EXACT_MASS>
482.136153334

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
54

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.9716564808007981

> <JCHEM_AVERAGE_POLARIZABILITY>
42.07460976134446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-6-{[2-(2,4-difluorophenyl)-1,3-bis(1H-1,2,4-triazol-1-yl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <ALOGPS_LOGP>
-0.31

> <JCHEM_LOGP>
-1.2923766529284548

> <ALOGPS_LOGS>
-2.19

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.2264402544503

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.0992364371068217

> <JCHEM_PKA_STRONGEST_BASIC>
2.2289358858210475

> <JCHEM_POLAR_SURFACE_AREA>
177.87

> <JCHEM_REFRACTIVITY>
129.4802

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.10e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-6-{[2-(2,4-difluorophenyl)-1,3-bis(1,2,4-triazol-1-yl)propan-2-yl]oxy}-3,4,5-trihydroxyoxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03500

> <NAME>
O-Glucuronidated metabolite, Fluconazole

$$$$