FPT
  Mrv0541 02241213382D          

 24 25  0  0  0  0            999 V2000
   -2.9491    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635   -0.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3780    0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6635    1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9491    0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0925    1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8069    1.7081    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2346   -0.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5201    0.8831    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8056   -0.3544    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0912    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6233   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3378    0.8831    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522    1.2956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    0.8831    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7667    0.0581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -0.3544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -0.3544    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4812   -1.1794    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1956   -1.5919    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0522   -1.1794    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  6  2  0  0  0  0
  7  8  3  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  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
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 19 21  1  0  0  0  0
 20 24  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07781

> <DATABASE_NAME>
drugbank

> <SMILES>
CCOC1=C(F)C(CCNC(=S)NC2=NC=C(C=C2)C#N)=NC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C16H16FN5OS/c1-2-23-13-6-8-19-12(15(13)17)5-7-20-16(24)22-14-4-3-11(9-18)10-21-14/h3-4,6,8,10H,2,5,7H2,1H3,(H2,20,21,22,24)

> <INCHI_KEY>
PQSCCWFMTRVFDA-UHFFFAOYSA-N

> <FORMULA>
C16H16FN5OS

> <MOLECULAR_WEIGHT>
345.395

> <EXACT_MASS>
345.105959054

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
40

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.0004720449200130002

> <JCHEM_AVERAGE_POLARIZABILITY>
35.22952758404946

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.07

> <JCHEM_LOGP>
2.390961533333333

> <ALOGPS_LOGS>
-4.55

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.297152494011268

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.20685149451877

> <JCHEM_PKA_STRONGEST_BASIC>
3.6747596788022556

> <JCHEM_POLAR_SURFACE_AREA>
82.86

> <JCHEM_REFRACTIVITY>
94.42459999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.67e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07781

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
N-[[3-FLUORO-4-ETHOXY-PYRID-2-YL]ETHYL]-N'-[5-NITRILOMETHYL-PYRIDYL]-THIOUREA

$$$$