PC0
  Mrv0541 02241214032D          

 23 24  0  0  0  0            999 V2000
   -2.7367    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511   -0.3772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1656    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4511    1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7367    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8801    1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0222   -0.3772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3077    0.8603    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5933   -0.3772    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1212    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8357   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5502    0.8603    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646    1.2728    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    0.8603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9791    0.0353    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -0.3772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -0.3772    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6936   -1.2022    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4080   -1.6147    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2646   -1.2022    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  2  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  3  4  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  6  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
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  2  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 18 20  1  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
M  END
> <DATABASE_ID>
DB08372

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=C(F)C(CCNC(=S)NC2=CC=C(C)C=N2)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H19FN4OS/c1-3-22-13-7-9-18-12(15(13)17)6-8-19-16(23)21-14-5-4-11(2)10-20-14/h4-5,7,9-10H,3,6,8H2,1-2H3,(H2,19,20,21,23)

> <INCHI_KEY>
QOVMZMFNTIUFLU-UHFFFAOYSA-N

> <FORMULA>
C16H19FN4OS

> <MOLECULAR_WEIGHT>
334.412

> <EXACT_MASS>
334.126360145

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
42

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0008805944289751157

> <JCHEM_AVERAGE_POLARIZABILITY>
35.33526397932904

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[2-(4-ethoxy-3-fluoropyridin-2-yl)ethyl]-3-(5-methylpyridin-2-yl)thiourea

> <ALOGPS_LOGP>
2.64

> <JCHEM_LOGP>
3.048286734333333

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.361984123696143

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.21953215727819

> <JCHEM_PKA_STRONGEST_BASIC>
3.857095231833841

> <JCHEM_POLAR_SURFACE_AREA>
59.07000000000001

> <JCHEM_REFRACTIVITY>
93.74419999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08372

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[2-(4-ETHOXY-3-FLUOROPYRIDIN-2-YL)ETHYL]-3-(5-METHYLPYRIDIN-2-YL)THIOUREA

$$$$