1496
  Mrv0541 02231215312D          

 25 27  0  0  0  0            999 V2000
    5.1753   -2.6608    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.6172    0.5757    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.7065    0.1576    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    5.1246    1.2468    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9849    0.2991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -2.6608    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -0.1858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -2.6608    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609   -1.4233    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -1.4233    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3174   -0.1858    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0319   -2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7464   -1.0108    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7299    1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500    0.2991    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2149    1.7512    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9049    1.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0353    1.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4609   -2.2483    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8793    2.5049    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5203    2.3324    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3710    0.9113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3643    3.1723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1848    3.0861    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 20  2  0  0  0  0
  2 23  1  0  0  0  0
  3 23  1  0  0  0  0
  4 23  1  0  0  0  0
  5 12  1  0  0  0  0
  5 15  1  0  0  0  0
  6 13  2  0  0  0  0
  7 14  2  0  0  0  0
  8 13  1  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 12  1  0  0  0  0
 12 16  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 18  1  0  0  0  0
 17 19  1  0  0  0  0
 17 21  2  0  0  0  0
 19 22  2  0  0  0  0
 19 23  1  0  0  0  0
 21 24  1  0  0  0  0
 22 25  1  0  0  0  0
 24 25  2  0  0  0  0
M  END
> <DATABASE_ID>
DB01496

> <DATABASE_NAME>
drugbank

> <SMILES>
FC(F)(F)C1=CC=CC=C1C1=CC=C(CC2C(=O)NC(=S)NC2=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C16H11F3N2O3S/c17-16(18,19)11-4-2-1-3-9(11)12-6-5-8(24-12)7-10-13(22)20-15(25)21-14(10)23/h1-6,10H,7H2,(H2,20,21,22,23,25)

> <INCHI_KEY>
DNZPLHRZXUJATK-UHFFFAOYSA-N

> <FORMULA>
C16H11F3N2O3S

> <MOLECULAR_WEIGHT>
368.33

> <EXACT_MASS>
368.044247533

> <JCHEM_ACCEPTOR_COUNT>
2

> <JCHEM_ATOM_COUNT>
36

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.9890001934415923

> <JCHEM_AVERAGE_POLARIZABILITY>
31.653519161595142

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-sulfanylidene-5-({5-[2-(trifluoromethyl)phenyl]furan-2-yl}methyl)-1,3-diazinane-4,6-dione

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
3.0895995616666663

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
9.749237922909135

> <JCHEM_PKA_STRONGEST_ACIDIC>
5.1125810729627785

> <JCHEM_PKA_STRONGEST_BASIC>
-2.914271054413545

> <JCHEM_POLAR_SURFACE_AREA>
71.34

> <JCHEM_REFRACTIVITY>
86.7685

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.06e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB01496

> <DRUG_GROUPS>
experimental; illicit

> <GENERIC_NAME>
Dihydro-2-thioxo-5-((5-(2-(trifluoromethyl)phenyl)-2-furanyl)methyl)-4,6(1H,5H)-pyrimidinedione

$$$$