817
  Mrv0541 02241213192D          

 18 18  0  0  0  0            999 V2000
   -3.2098   -0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    0.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7808   -0.3750    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915   -1.6125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2205    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4953    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0664    0.8625    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3519   -0.3750    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.3626    0.0375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0770   -1.2000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5060   -0.3750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9349    0.4500    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.6330   -0.6769    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.8080    0.7520    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  2  0  0  0  0
  2 12  1  0  0  0  0
  3 10  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  2  0  0  0  0
  6  7  2  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 15  2  0  0  0  0
 12 13  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07262

> <DATABASE_NAME>
drugbank

> <SMILES>
NC(=N)NC(=N)SCC1=CC=CC(=C1)C(F)(F)F

> <INCHI_IDENTIFIER>
InChI=1S/C10H11F3N4S/c11-10(12,13)7-3-1-2-6(4-7)5-18-9(16)17-8(14)15/h1-4H,5H2,(H5,14,15,16,17)

> <INCHI_KEY>
DWJNPCRXBNWCJC-UHFFFAOYSA-N

> <FORMULA>
C10H11F3N4S

> <MOLECULAR_WEIGHT>
276.281

> <EXACT_MASS>
276.065651677

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
1.8013621896513465

> <JCHEM_AVERAGE_POLARIZABILITY>
24.63734374735251

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[({[3-(trifluoromethyl)phenyl]methyl}sulfanyl)methanimidoyl]guanidine

> <ALOGPS_LOGP>
0.94

> <JCHEM_LOGP>
2.6908284149999995

> <ALOGPS_LOGS>
-4.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
2

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
2

> <JCHEM_PKA_STRONGEST_BASIC>
10.030325032718691

> <JCHEM_POLAR_SURFACE_AREA>
85.75

> <JCHEM_REFRACTIVITY>
86.32940000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07262

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-{[N-(1-Imino-guanidino-methyl)]sulfanylmethyl}-3-trifluoromethyl-benzene

$$$$