IFA
  Mrv0541 02241213462D          

 25 26  0  0  0  0            999 V2000
   -2.1909   -0.6187    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9054    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6199    1.8563    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1909    1.8563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    1.4438    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4765    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7620   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0475   -1.8562    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669   -0.6187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6669    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3814    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0959    0.2063    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8104    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5248    0.2063    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2393    1.4438    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9538    0.2063    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6682    0.6188    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
  9 11  1  0  0  0  0
 10 16  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 12 14  1  0  0  0  0
 14 16  2  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 24  1  0  0  0  0
 22 23  2  0  0  0  0
 24 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07962

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C17H14F2INO4/c1-25-15(22)4-5-21-17(24)12-6-9(7-14(20)16(12)23)11-3-2-10(18)8-13(11)19/h2-3,6-8,23H,4-5H2,1H3,(H,21,24)

> <INCHI_KEY>
ZMRRBWRMQPQQAN-UHFFFAOYSA-N

> <FORMULA>
C17H14F2INO4

> <MOLECULAR_WEIGHT>
461.1986

> <EXACT_MASS>
460.993557771

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.5940484188868543

> <JCHEM_AVERAGE_POLARIZABILITY>
38.033722561539655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.39

> <JCHEM_LOGP>
4.116460667999999

> <ALOGPS_LOGS>
-4.62

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.490882353746024

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.834652368737681

> <JCHEM_PKA_STRONGEST_BASIC>
-1.4650349079116554

> <JCHEM_POLAR_SURFACE_AREA>
75.63000000000001

> <JCHEM_REFRACTIVITY>
96.49859999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.10e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07962

> <DRUG_GROUPS>
experimental

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

$$$$