MRA
  Mrv0541 02241213562D          

 25 26  0  0  0  0            999 V2000
   -2.1880   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735   -1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735   -1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880   -0.5891    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -1.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9024   -1.8266    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6169   -2.2391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3314   -2.6516    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -0.5891    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0446    1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590    1.8859    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    1.4734    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4735    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    0.2359    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1880    1.8859    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699    0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6699   -0.5891    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3844    0.6484    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0989    0.2359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8133    0.6484    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5278    0.2359    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2423    0.6484    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7590   -2.2391    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  2 25  1  0  0  0  0
  2  3  1  0  0  0  0
  3  9  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  3  0  0  0  0
  9 10  1  0  0  0  0
 10 15  2  0  0  0  0
 10 11  1  0  0  0  0
 11 18  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 17  1  0  0  0  0
 15 16  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08208

> <DATABASE_NAME>
drugbank

> <SMILES>
OCCONC(=O)C1=CC=C(F)C(F)=C1NC1=CC=C(C=C1F)C#C

> <INCHI_IDENTIFIER>
InChI=1S/C17H13F3N2O3/c1-2-10-3-6-14(13(19)9-10)21-16-11(4-5-12(18)15(16)20)17(24)22-25-8-7-23/h1,3-6,9,21,23H,7-8H2,(H,22,24)

> <INCHI_KEY>
AMNKRBRQQAMACZ-UHFFFAOYSA-N

> <FORMULA>
C17H13F3N2O3

> <MOLECULAR_WEIGHT>
350.2919

> <EXACT_MASS>
350.087826907

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
38

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.0316776647332775e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
31.43930640304741

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-ethynyl-2-fluorophenyl)amino]-3,4-difluoro-N-(2-hydroxyethoxy)benzamide

> <ALOGPS_LOGP>
2.66

> <JCHEM_LOGP>
3.8274299686666664

> <ALOGPS_LOGS>
-4.73

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
14.817206224849757

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.987201582811513

> <JCHEM_PKA_STRONGEST_BASIC>
-2.776282386959789

> <JCHEM_POLAR_SURFACE_AREA>
70.59

> <JCHEM_REFRACTIVITY>
81.9833

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.59e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08208

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
2-[(4-ETHYNYL-2-FLUOROPHENYL)AMINO]-3,4-DIFLUORO-N-(2-HYDROXYETHOXY)BENZAMIDE

$$$$