IFB
  Mrv0541 02241213462D          

 24 25  0  0  0  0            999 V2000
   -5.2039    0.2088    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4894    1.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7750    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0605    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3460    0.2088    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316    1.4463    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9171   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6316   -1.0287    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -1.0287    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2026   -1.8537    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119   -0.6162    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2263    1.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5119    1.8588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408    0.2088    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    0.6213    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6553    1.4463    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3697    1.8588    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    1.9408    1.8588    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  4  1  0  0  0  0
  2  3  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  9  1  0  0  0  0
  7  8  2  0  0  0  0
  9 10  1  0  0  0  0
  9 11  2  0  0  0  0
 10 16  2  0  0  0  0
 11 13  1  0  0  0  0
 11 12  1  0  0  0  0
 13 15  2  0  0  0  0
 13 14  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 20  1  0  0  0  0
 18 24  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  2  0  0  0  0
M  END
> <DATABASE_ID>
DB07963

> <DATABASE_NAME>
drugbank

> <SMILES>
OC(=O)CCNC(=O)C1=C(O)C(I)=CC(=C1)C1=C(F)C=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H12F2INO4/c17-9-1-2-10(12(18)7-9)8-5-11(15(23)13(19)6-8)16(24)20-4-3-14(21)22/h1-2,5-7,23H,3-4H2,(H,20,24)(H,21,22)

> <INCHI_KEY>
YZQVXOZCPWWABX-UHFFFAOYSA-N

> <FORMULA>
C16H12F2INO4

> <MOLECULAR_WEIGHT>
447.1721

> <EXACT_MASS>
446.977907707

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-1.5935834722947018

> <JCHEM_AVERAGE_POLARIZABILITY>
35.74188280653863

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
3-({2',4'-difluoro-4-hydroxy-5-iodo-[1,1'-biphenyl]-3-yl}formamido)propanoic acid

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
3.970566612

> <ALOGPS_LOGS>
-4.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-2

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
6.835363178615363

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.035468144214073

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4650466098085395

> <JCHEM_POLAR_SURFACE_AREA>
86.63000000000001

> <JCHEM_REFRACTIVITY>
91.7295

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.31e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07963

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[(2',4'-DIFLUORO-4-HYDROXY-5-IODOBIPHENYL-3-YL)CARBONYL]-BETA-ALANINE

$$$$