FTC
  Mrv0541 02241213392D          

 23 24  0  0  0  0            999 V2000
   -3.1306    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451   -0.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5596    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8451    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1306    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2741    1.3301    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.4162   -0.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7017    0.9176    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9872   -0.3199    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2728    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4417   -0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1562    0.9176    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707    1.3301    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.9176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5851    0.0926    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -0.3199    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -0.3199    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2996   -1.1449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0141   -1.5574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8707   -1.1449    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  8  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
  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>
DB07797

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C15H16ClFN4OS/c1-2-22-12-6-8-18-11(14(12)17)5-7-19-15(23)21-13-4-3-10(16)9-20-13/h3-4,6,8-9H,2,5,7H2,1H3,(H2,19,20,21,23)

> <INCHI_KEY>
VEBKSFPYWMOUBR-UHFFFAOYSA-N

> <FORMULA>
C15H16ClFN4OS

> <MOLECULAR_WEIGHT>
354.83

> <EXACT_MASS>
354.071737756

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
39

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00047309590661231076

> <JCHEM_AVERAGE_POLARIZABILITY>
35.46215066705767

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.14

> <JCHEM_LOGP>
3.1389100213333334

> <ALOGPS_LOGS>
-5.11

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.311734912131715

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.213973875907774

> <JCHEM_PKA_STRONGEST_BASIC>
3.6757167222657894

> <JCHEM_POLAR_SURFACE_AREA>
59.07000000000001

> <JCHEM_REFRACTIVITY>
93.50779999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.78e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07797

> <DRUG_GROUPS>
experimental

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

$$$$