TFM
  Mrv0541 02231216362D          

 16 16  0  0  0  0            999 V2000
    0.1467    0.9282    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611    0.5157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    0.9282    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8611   -0.3093    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1467   -1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -1.5468    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2823   -0.7218    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5678   -0.3093    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5756    1.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2901    2.1657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -1.9593    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7112   -2.3718    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4093   -1.2448    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5843   -2.6738    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  2  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
 11 12  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB02991

> <DATABASE_NAME>
drugbank

> <SMILES>
CCS\C(N)=N\C1=CC=C(C=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H11F3N2S/c1-2-16-9(14)15-8-5-3-7(4-6-8)10(11,12)13/h3-6H,2H2,1H3,(H2,14,15)

> <INCHI_KEY>
LCMOXIFARISMOH-UHFFFAOYSA-N

> <FORMULA>
C10H11F3N2S

> <MOLECULAR_WEIGHT>
248.268

> <EXACT_MASS>
248.059503667

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.11298638918062555

> <JCHEM_AVERAGE_POLARIZABILITY>
22.820601892754542

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(E)-N'-[4-(trifluoromethyl)phenyl](ethylsulfanyl)methanimidamide

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.5934360216666663

> <ALOGPS_LOGS>
-3.85

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
6.105095846697583

> <JCHEM_POLAR_SURFACE_AREA>
38.379999999999995

> <JCHEM_REFRACTIVITY>
62.0244

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.53e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
1

> <DRUGBANK_ID>
DB02991

> <SECONDARY_ACCESSION_NUMBERS>
EXPT03044

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
S-Ethyl-N-[4-(Trifluoromethyl)Phenyl]Isothiourea

$$$$