Mrv1909 10272222202D          

 27 29  0  0  0  0            999 V2000
    0.7143   -0.4119    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -2.5067    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -2.5067    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -1.7220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1831   -3.1743    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1524   -3.9279    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3324   -4.5954    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530   -4.5093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -3.7554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0036   -3.0878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -2.3343    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    0.8255    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4290    0.8254    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4290    0.0004    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145    1.2380    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7145   -1.2369    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1435    1.2379    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -0.4119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    2.0629    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143    1.2379    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.8254    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  2  0  0  0  0
  4  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
  7 12  1  0  0  0  0
 12 13  1  0  0  0  0
  1 14  1  0  0  0  0
  1 15  2  0  0  0  0
 16 26  1  1  0  0  0
 17 21  1  0  0  0  0
 18 22  1  1  0  0  0
 19 17  1  0  0  0  0
 18 19  1  0  0  0  0
 19 23  1  6  0  0  0
 20 18  1  0  0  0  0
 16 20  1  0  0  0  0
 20 24  1  6  0  0  0
 26 25  1  0  0  0  0
 26 27  2  0  0  0  0
 14 16  1  0  0  0  0
 14 17  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03566

> <DATABASE_NAME>
drugbank

> <SMILES>
O[C@@H]1[C@@H](O)C(O)[O]([C@@H]([C@H]1O)C(O)=O)C(=O)C1=CNC(=C1)C1=CC=CC=C1F

> <INCHI_IDENTIFIER>
InChI=1S/C17H17FNO8/c18-9-4-2-1-3-8(9)10-5-7(6-19-10)16(25)27-14(15(23)24)12(21)11(20)13(22)17(27)26/h1-6,11-14,17,19-22,26H,(H,23,24)/t11-,12-,13+,14-,17?/m0/s1

> <INCHI_KEY>
VYFCVELQUABSDP-CLDVFSPQSA-N

> <FORMULA>
C17H17FNO8

> <MOLECULAR_WEIGHT>
382.32

> <EXACT_MASS>
382.093819674

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
44

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
35.428481193034166

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(2S,3S,4S,5R)-1-[5-(2-fluorophenyl)-1H-pyrrole-3-carbonyl]-3,4,5,6-tetrahydroxy-1lambda3-oxane-2-carboxylic acid

> <ALOGPS_LOGP>
0.24

> <ALOGPS_LOGS>
-2.08

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
164.67000000000002

> <JCHEM_REFRACTIVITY>
98.31189999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.17e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(2S,3S,4S,5R)-1-[5-(2-fluorophenyl)-1H-pyrrole-3-carbonyl]-3,4,5,6-tetrahydroxy-1lambda3-oxane-2-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03566

> <NAME>
M-II-G

$$$$