FBQ
  Mrv0541 02241213372D          

 29 31  0  0  0  0            999 V2000
    1.5310   -2.8328    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2455   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8165   -2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -1.5953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6744   -2.4203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5310   -0.3578    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -1.1828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -0.3578    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    0.0547    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    0.8797    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3269    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6124    2.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    2.1172    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021    1.2922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0414    2.5297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7558    2.9422    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4703    3.3547    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3433    3.6567    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1683    2.2278    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6289    3.2442    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9599   -0.3578    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    0.1021   -2.8328    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4539    1.8153    0.0000 O   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
  2  3  1  0  0  0  0
  2 10  1  0  0  0  0
  3  4  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6 28  1  0  0  0  0
  7  8  2  0  0  0  0
  7 27  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  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
 17 21  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 21 22  1  0  0  0  0
 21 26  1  0  0  0  0
 21 29  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 22 25  1  0  0  0  0
M  END
> <DATABASE_ID>
DB07756

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=C(CSCC2=CC(=CC=C2)C(O)(O)C(F)(F)F)C(N)=C2C(F)=CC=CC2=N1

> <INCHI_IDENTIFIER>
InChI=1S/C20H18F4N2O2S/c1-11-14(18(25)17-15(21)6-3-7-16(17)26-11)10-29-9-12-4-2-5-13(8-12)19(27,28)20(22,23)24/h2-8,27-28H,9-10H2,1H3,(H2,25,26)

> <INCHI_KEY>
GPBGHVRNVGXPNM-UHFFFAOYSA-N

> <FORMULA>
C20H18F4N2O2S

> <MOLECULAR_WEIGHT>
426.428

> <EXACT_MASS>
426.10251134

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
47

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.7544001725762262

> <JCHEM_AVERAGE_POLARIZABILITY>
40.079305842859256

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-[3-({[(4-amino-5-fluoro-2-methylquinolin-3-yl)methyl]sulfanyl}methyl)phenyl]-2,2,2-trifluoroethane-1,1-diol

> <ALOGPS_LOGP>
3.64

> <JCHEM_LOGP>
3.1779716201369475

> <ALOGPS_LOGS>
-5.00

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
9.70056850880513

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.588419876078142

> <JCHEM_PKA_STRONGEST_BASIC>
8.423206044860855

> <JCHEM_POLAR_SURFACE_AREA>
79.37

> <JCHEM_REFRACTIVITY>
105.04840000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.22e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB07756

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
1-[3-({[(4-AMINO-5-FLUORO-2-METHYLQUINOLIN-3-YL)METHYL]THIO}METHYL)PHENYL]-2,2,2-TRIFLUOROETHANE-1,1-DIOL

$$$$