KN1
  Mrv0541 02241213492D          

 24 26  0  0  0  0            999 V2000
   -0.5211    3.1438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661    2.3591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182    1.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632    0.9614    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482    0.2940    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    1.1190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    1.9440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7609    1.9440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1109    1.9440    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359    2.7690    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503    0.7065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6503   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9359   -0.5310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2214   -0.1185    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5632   -0.3734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8182   -1.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6251   -1.3296    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8801   -2.1142    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3281   -2.7273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5830   -3.5119    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5211   -2.5558    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2661   -1.7712    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5408   -1.5996    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  3  1  0  0  0  0
  2  1  2  0  0  0  0
  4  3  1  0  0  0  0
  5  4  1  0  0  0  0
  6  7  1  0  0  0  0
  6  4  1  0  0  0  0
  7  8  1  0  0  0  0
  8 11  1  0  0  0  0
  8  9  1  0  0  0  0
 10  8  1  0  0  0  0
 12  7  2  0  0  0  0
 13 12  1  0  0  0  0
 14 13  2  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15  6  2  0  0  0  0
 16  5  2  0  0  0  0
 17 16  1  0  0  0  0
 17 23  2  0  0  0  0
 18 17  1  0  0  0  0
 19 18  2  0  0  0  0
 19 20  1  0  0  0  0
 20 22  2  0  0  0  0
 21 20  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08047

> <DATABASE_NAME>
drugbank

> <SMILES>
OC1=CC(O)=C(C=C1)C1=NN(CC=C)C2=C1C=CC=C2C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C17H13F3N2O2/c1-2-8-22-16-12(4-3-5-13(16)17(18,19)20)15(21-22)11-7-6-10(23)9-14(11)24/h2-7,9,23-24H,1,8H2

> <INCHI_KEY>
ZDUDMCQPFKPISO-UHFFFAOYSA-N

> <FORMULA>
C17H13F3N2O2

> <MOLECULAR_WEIGHT>
334.2925

> <EXACT_MASS>
334.092912285

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.039452495062841875

> <JCHEM_AVERAGE_POLARIZABILITY>
30.82445103193882

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-[1-(prop-2-en-1-yl)-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

> <ALOGPS_LOGP>
4.09

> <JCHEM_LOGP>
4.455027103333332

> <ALOGPS_LOGS>
-4.61

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
9.843387773278952

> <JCHEM_PKA_STRONGEST_ACIDIC>
8.407795560056618

> <JCHEM_PKA_STRONGEST_BASIC>
1.211623257690668

> <JCHEM_POLAR_SURFACE_AREA>
58.28

> <JCHEM_REFRACTIVITY>
95.1515

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
8.29e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08047

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[1-allyl-7-(trifluoromethyl)-1H-indazol-3-yl]benzene-1,3-diol

$$$$