AVE
  Mrv0541 02241213242D          

 29 30  0  0  0  0            999 V2000
   -3.9145    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    1.0795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302   -1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711   -0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0868    1.4920    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.9830    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000   -0.1580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9145    0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6289    1.4920    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2000    2.3170    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4855    0.2545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0566    0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3421   -0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    0.2545    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013   -1.3955    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5158   -0.9830    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9447   -0.9830    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302   -2.2205    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8013    1.0795    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4993    2.2064    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.6743    0.7775    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.3724    1.9045    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  3 18  2  0  0  0  0
  4 11  2  0  0  0  0
  5 21  1  0  0  0  0
  6  9  1  0  0  0  0
  7  6  2  0  0  0  0
  7 22  1  0  0  0  0
  9  8  2  0  0  0  0
  9 26  1  0  0  0  0
 10 24  1  0  0  0  0
 12 29  1  0  0  0  0
 12 27  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  2  0  0  0  0
 14 18  1  0  0  0  0
 16  1  1  0  0  0  0
 17  2  1  0  0  0  0
 18  4  1  0  0  0  0
 19  4  1  0  0  0  0
 19  5  1  0  0  0  0
 20  5  2  0  0  0  0
 21  6  1  0  0  0  0
 22 23  2  0  0  0  0
 23  8  1  0  0  0  0
 23 10  1  0  0  0  0
 25 10  2  0  0  0  0
 26 12  1  0  0  0  0
 28 12  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07395

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)C1=CC=C(NC(=O)NC(=O)C2=CC(F)=C(F)C=C2Cl)C(OC(F)(F)F)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H8ClF5N2O5/c17-8-5-10(19)9(18)4-7(8)13(25)24-15(28)23-11-2-1-6(14(26)27)3-12(11)29-16(20,21)22/h1-5H,(H,26,27)(H2,23,24,25,28)

> <INCHI_KEY>
NWQGDIBCFLDHDO-UHFFFAOYSA-N

> <FORMULA>
C16H8ClF5N2O5

> <MOLECULAR_WEIGHT>
438.69

> <EXACT_MASS>
438.004190108

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
37

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.000678028278924

> <JCHEM_AVERAGE_POLARIZABILITY>
34.23495144186065

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
4-{[(2-chloro-4,5-difluorobenzoyl)carbamoyl]amino}-3-(trifluoromethoxy)benzoic acid

> <ALOGPS_LOGP>
3.83

> <JCHEM_LOGP>
4.698336437

> <ALOGPS_LOGS>
-5.57

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.829066603324703

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.9045617566163613

> <JCHEM_PKA_STRONGEST_BASIC>
-5.32720031265711

> <JCHEM_POLAR_SURFACE_AREA>
104.73

> <JCHEM_REFRACTIVITY>
85.3982

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.18e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07395

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
4-[3-(2-Chloro-4,5-difluoro-benzoyl)ureido]-3-trifluoromethoxybenzoic acid

$$$$