F3F
  Mrv0541 02241213372D          

 25 27  0  0  0  0            999 V2000
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   -0.8859    3.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.5431    3.8271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5431    3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    0.2411   -1.1549    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7260   -1.8224    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3905   -2.5760    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5465   -1.7361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0314   -2.4036    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8564   -2.4036    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.1114   -3.1882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8960   -3.4431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6806   -3.6981    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6411   -4.2278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.1509   -2.6585    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.4439   -3.6731    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.7765   -3.1882    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  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
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  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
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 17 18  1  0  0  0  0
 17 25  2  0  0  0  0
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 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07743

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=NN=C(N1)SC(=O)C1=CC=C(O1)C#CC1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H8F3N3O2S/c17-16(18,19)14-20-15(22-21-14)25-13(23)12-9-8-11(24-12)7-6-10-4-2-1-3-5-10/h1-5,8-9H,(H,20,21,22)

> <INCHI_KEY>
VNGWUVBXUIDQTK-UHFFFAOYSA-N

> <FORMULA>
C16H8F3N3O2S

> <MOLECULAR_WEIGHT>
363.314

> <EXACT_MASS>
363.02893182

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9667322791467627

> <JCHEM_AVERAGE_POLARIZABILITY>
33.503122096882734

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
[5-(2-phenylethynyl)furan-2-yl]({[5-(trifluoromethyl)-4H-1,2,4-triazol-3-yl]sulfanyl})methanone

> <ALOGPS_LOGP>
3.90

> <JCHEM_LOGP>
4.071274554666667

> <ALOGPS_LOGS>
-4.17

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.536937529952607

> <JCHEM_PKA_STRONGEST_BASIC>
-0.4566639493371331

> <JCHEM_POLAR_SURFACE_AREA>
71.78

> <JCHEM_REFRACTIVITY>
82.50440000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07743

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-[5-(TRIFLUOROMETHYL)-4H-1,2,4-TRIAZOL-3-YL] 5-(PHENYLETHYNYL)FURAN-2-CARBOTHIOATE

$$$$