6451047
  -OEChem-12152013023D

 35 37  0     0  0  0  0  0  0999 V2000
    5.5341    2.7906   -1.5240 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.4309   -1.2019    0.6419 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2358   -2.7147   -1.1605 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3748   -1.0498   -1.1033 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3152    1.2436   -0.2990 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5284    1.9346    0.7524 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6811    2.4455    0.1716 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.5686   -0.7738    1.6522 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6612   -1.6868    0.8509 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3546    0.1723    0.8094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8648   -2.9003    0.3098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2036   -2.1621   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6357   -3.2271   -0.3111 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8332    1.4276    0.4968 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6122   -0.1987    0.3336 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5542   -1.9256   -0.4614 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5693    2.3120   -0.2916 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3484    0.6857   -0.4548 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8269    1.9410   -0.7676 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2371   -0.6265   -0.0542 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4993   -0.2799   -0.3689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0453    0.9725    0.0589 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5653    2.8219    0.7998 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2479   -1.3905    2.2556 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9660   -0.2159    2.3813 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7657   -3.4957    0.3405 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3969   -4.1286   -0.8577 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8538    1.7282    0.8598 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0298   -1.1742    0.5687 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1635    3.2893   -0.5356 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3275    0.3971   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6281    0.0554    0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9800    0.6990   -0.8372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5059    3.7727    1.3084 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9302   -1.8772   -1.3501 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2  9  1  0  0  0  0
  2 12  1  0  0  0  0
  3 16  2  0  0  0  0
  4 21  1  0  0  0  0
  4 35  1  0  0  0  0
  5  7  1  0  0  0  0
  5 22  1  0  0  0  0
  5 33  1  0  0  0  0
  6 22  2  0  0  0  0
  6 23  1  0  0  0  0
  7 23  2  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  2  0  0  0  0
 10 14  2  0  0  0  0
 10 15  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 12 13  2  0  0  0  0
 12 16  1  0  0  0  0
 13 27  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 18  2  0  0  0  0
 15 29  1  0  0  0  0
 16 20  1  0  0  0  0
 17 19  2  0  0  0  0
 17 30  1  0  0  0  0
 18 19  1  0  0  0  0
 18 31  1  0  0  0  0
 20 21  2  0  0  0  0
 20 32  1  0  0  0  0
 21 22  1  0  0  0  0
 23 34  1  0  0  0  0
M  END
> <DATABASE_ID>
DB16032

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HFHDGHOGHWXXDT-ZSOIEALJSA-N/SDF?record_type=3d

> <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

$$$$