LUG
  Mrv0541 02241213532D          

 26 28  0  0  0  0            999 V2000
   -2.0544    2.9625    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    2.1375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7688    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0544   -0.3375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7218   -0.8225    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4669   -1.6071    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6419   -1.6071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1569   -2.2745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4925   -3.0282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0076   -3.6956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3431   -4.4493    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -0.8225    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3399    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6254    0.4875    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0890    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    2.1375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    1.7250    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2325    2.1375    0.0000 I   0  0  0  0  0  0  0  0  0  0  0  0
    1.5180    0.9000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035    0.4875    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8035   -0.3375    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3 17  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  2  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 16  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 25  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 25 26  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08130

> <DATABASE_NAME>
drugbank

> <SMILES>
NCCNC1=NN=C(O1)C1=C(NC2=CC=C(I)C=C2F)C(F)=C(F)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H13F3IN5O/c17-10-3-2-9(15-24-25-16(26-15)22-6-5-21)14(13(10)19)23-12-4-1-8(20)7-11(12)18/h1-4,7,23H,5-6,21H2,(H,22,25)

> <INCHI_KEY>
FPDWDLAITHFTTP-UHFFFAOYSA-N

> <FORMULA>
C16H13F3IN5O

> <MOLECULAR_WEIGHT>
475.207

> <EXACT_MASS>
475.011688098

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.999944675887431

> <JCHEM_AVERAGE_POLARIZABILITY>
37.75245644920253

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N1-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine

> <ALOGPS_LOGP>
3.81

> <JCHEM_LOGP>
2.6998539522486094

> <ALOGPS_LOGS>
-3.87

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
13.836488905044678

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.209494798764576

> <JCHEM_PKA_STRONGEST_BASIC>
11.776379205234132

> <JCHEM_POLAR_SURFACE_AREA>
89.0

> <JCHEM_REFRACTIVITY>
112.2

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.36e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08130

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-(5-{3,4-difluoro-2-[(2-fluoro-4-iodophenyl)amino]phenyl}-1,3,4-oxadiazol-2-yl)ethane-1,2-diamine

$$$$