319
  Mrv0541 02241213072D          

 29 31  0  0  0  0            999 V2000
   -4.3943   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3943    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793    1.0819    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3214   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6799   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6070   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4648    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1088    0.6694    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0359   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220   -0.1556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9654   -0.5681    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8938   -0.1556    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1793   -1.3931    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075   -0.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5365   -0.5681    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2509    0.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8220    0.6694    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504    1.0819    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8233    1.0819    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.7504   -0.5681    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 11  1  0  0  0  0
  2  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  2  0  0  0  0
  3 12  1  0  0  0  0
  4 13  1  0  0  0  0
  5 15  1  0  0  0  0
  6 15  2  0  0  0  0
  7 10  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  2  0  0  0  0
  8 16  1  0  0  0  0
  9 14  2  0  0  0  0
  9 17  1  0  0  0  0
 10 21  1  0  0  0  0
 11 20  1  0  0  0  0
 12 23  1  0  0  0  0
 13 16  2  0  0  0  0
 13 27  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 17 21  2  0  0  0  0
 17 22  1  0  0  0  0
 18 20  1  0  0  0  0
 18 24  1  0  0  0  0
 18 25  2  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  2  0  0  0  0
M  END
> <DATABASE_ID>
DB06995

> <DATABASE_NAME>
drugbank

> <SMILES>
NC1=NC=CC(OC2=C(F)C=C(NC(=O)NC(=O)CC3=CC=C(F)C=C3)C=C2)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16F2N4O3/c21-13-3-1-12(2-4-13)9-19(27)26-20(28)25-14-5-6-17(16(22)10-14)29-15-7-8-24-18(23)11-15/h1-8,10-11H,9H2,(H2,23,24)(H2,25,26,27,28)

> <INCHI_KEY>
USBSTVPJNQLYEM-UHFFFAOYSA-N

> <FORMULA>
C20H16F2N4O3

> <MOLECULAR_WEIGHT>
398.3628

> <EXACT_MASS>
398.119046808

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9721124052774425

> <JCHEM_AVERAGE_POLARIZABILITY>
37.309817142832266

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-{4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}-3-[2-(4-fluorophenyl)acetyl]urea

> <ALOGPS_LOGP>
3.05

> <JCHEM_LOGP>
3.0339089796666663

> <ALOGPS_LOGS>
-5.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
16.071330140358633

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.320023356096222

> <JCHEM_PKA_STRONGEST_BASIC>
7.543726847364015

> <JCHEM_POLAR_SURFACE_AREA>
106.33999999999999

> <JCHEM_REFRACTIVITY>
103.4161

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.66e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB06995

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-({4-[(2-aminopyridin-4-yl)oxy]-3-fluorophenyl}carbamoyl)-2-(4-fluorophenyl)acetamide

$$$$