Mrv1909 12152018022D          

 23 25  0  0  0  0            999 V2000
   -0.6078    1.1759    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222    0.7634    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3222   -0.0616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -0.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1067   -0.0616    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6078   -1.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0597   -1.7840    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1953   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0203   -2.5687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5052   -3.2361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1696   -3.9898    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3491   -4.0760    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0136   -4.8297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4985   -5.4971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1630   -6.2508    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3190   -5.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6546   -4.6572    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2752   -1.7840    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0367    1.1759    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7904    0.8403    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3424    1.4534    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9299    2.1679    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229    1.9964    0.0000 N   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
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  2  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 16  1  0  0  0  0
 16 17  2  0  0  0  0
 11 17  1  0  0  0  0
  9 18  1  0  0  0  0
  6 18  1  0  0  0  0
  2 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 19 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16032

> <DATABASE_NAME>
drugbank

> <SMILES>
O\C(=C/C(=O)C1=CC=C(CC2=CC=C(F)C=C2)O1)C1=NNC=N1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12FN3O3/c17-11-3-1-10(2-4-11)7-12-5-6-15(23-12)13(21)8-14(22)16-18-9-19-20-16/h1-6,8-9,22H,7H2,(H,18,19,20)/b14-8-

> <INCHI_KEY>
HFHDGHOGHWXXDT-ZSOIEALJSA-N

> <FORMULA>
C16H12FN3O3

> <MOLECULAR_WEIGHT>
313.288

> <EXACT_MASS>
313.086269421

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9988496836056818

> <JCHEM_AVERAGE_POLARIZABILITY>
30.131885729202242

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(2Z)-1-{5-[(4-fluorophenyl)methyl]furan-2-yl}-3-hydroxy-3-(1H-1,2,4-triazol-3-yl)prop-2-en-1-one

> <ALOGPS_LOGP>
2.65

> <JCHEM_LOGP>
2.220494422333333

> <ALOGPS_LOGS>
-3.37

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
10.748487101026281

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.131056604156336

> <JCHEM_PKA_STRONGEST_BASIC>
0.8969510549910419

> <JCHEM_POLAR_SURFACE_AREA>
92.01

> <JCHEM_REFRACTIVITY>
83.66770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.35e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-({4-[2-(3-methoxyphenyl)-2-oxoethoxy]phenyl}methyl)-1,3-thiazolidine-2,4-dione

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB16032

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
GW810781

$$$$