Mrv1909 10272222182D          

 36 39  0  0  0  0            999 V2000
    0.7143   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7143   -1.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0468   -1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3019   -2.5068    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1269   -2.5068    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3817   -1.7221    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6118   -3.1743    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.9443   -3.6592    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0967   -3.8417    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2792   -2.6894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -1.8688    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8604   -1.3839    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6142   -1.7194    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7004   -2.5400    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0329   -3.0248    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   -3.9280    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
   -1.1529   -4.5092    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4886   -3.7555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0035   -3.0879    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3391   -2.3344    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4288    0.0002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001    0.8252    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7145   -0.4122    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.8251    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.4289    0.0002    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7144    1.2377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.7144   -1.2370    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433    1.2376    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1433   -0.4121    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7145    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    2.0625    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7142    1.2376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4286    0.8251    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
  5  7  1  0  0  0  0
  7  8  2  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 12 13  2  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 10 15  1  0  0  0  0
  4 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 16 21  1  0  0  0  0
 21 22  1  0  0  0  0
  1 23  1  0  0  0  0
  1 24  2  0  0  0  0
 25 35  1  1  0  0  0
 26 30  1  0  0  0  0
 27 31  1  1  0  0  0
 28 26  1  0  0  0  0
 27 28  1  0  0  0  0
 28 32  1  6  0  0  0
 29 27  1  0  0  0  0
 25 29  1  0  0  0  0
 29 33  1  6  0  0  0
 35 34  1  0  0  0  0
 35 36  2  0  0  0  0
 23 25  1  0  0  0  0
 23 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DBMET03564

> <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=CN(C(=C1)C1=CC=CC=C1F)S(=O)(=O)C1=CC=CN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20FN2O10S/c23-14-6-2-1-5-13(14)15-8-11(10-25(15)36(33,34)12-4-3-7-24-9-12)21(31)35-19(20(29)30)17(27)16(26)18(28)22(35)32/h1-10,16-19,22,26-28,32H,(H,29,30)/t16-,17-,18+,19-,22?/m0/s1

> <INCHI_KEY>
YIXJDSLOPUJKNA-CTNWFZKLSA-N

> <FORMULA>
C22H20FN2O10S

> <MOLECULAR_WEIGHT>
523.46

> <EXACT_MASS>
523.082269189

> <JCHEM_ACCEPTOR_COUNT>
0

> <JCHEM_ATOM_COUNT>
56

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0

> <JCHEM_AVERAGE_POLARIZABILITY>
47.30453572709036

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.32

> <ALOGPS_LOGS>
-3.21

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_POLAR_SURFACE_AREA>
200.83999999999997

> <JCHEM_REFRACTIVITY>
129.1753

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.25e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-(2-fluorophenyl)-1-(pyridine-3-sulfonyl)pyrrole-3-carboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03564

> <NAME>
M-I-G

$$$$