Mrv1909 03042003422D          

 31 33  0  0  0  0            999 V2000
   -2.2754   -2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -1.5361    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2754   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -0.8216    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129   -1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1004   -2.2506    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -2.9651    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8628   -0.1071    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3379   -1.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0378   -1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -1.5361    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6253   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1996   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6121   -2.9651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -1.5361    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747   -0.8216    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0872   -0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6747    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8496    0.6073    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4371   -0.1071    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2109    1.5361    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.9254    1.1236    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4965    1.9486    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.6234    2.2506    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3379    1.8381    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9090    2.6631    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.0359    2.9651    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5129   -2.9651    0.0000 C   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
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  1  6  1  0  0  0  0
  1  7  2  0  0  0  0
  3  8  2  0  0  0  0
  5  9  2  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  2  0  0  0  0
 12 14  1  0  0  0  0
 12 15  2  0  0  0  0
 13 15  1  0  0  0  0
 14 16  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  2  0  0  0  0
 20 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 18 23  2  0  0  0  0
 17 18  1  0  0  0  0
 24 25  2  0  0  0  0
 24 26  2  0  0  0  0
 27 28  1  0  0  0  0
 27 29  1  0  0  0  0
 27 30  1  0  0  0  0
 24 27  1  0  0  0  0
 21 24  1  0  0  0  0
 12 17  1  0  0  0  0
  2 10  1  0  0  0  0
  6 31  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11452

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(=O)NC(=O)N(C1=O)C1=CC=C(OC2=CC=C(C=C2)S(=O)(=O)C(F)(F)F)C(C)=C1

> <INCHI_IDENTIFIER>
InChI=1S/C18H14F3N3O6S/c1-10-9-11(24-16(26)22-15(25)23(2)17(24)27)3-8-14(10)30-12-4-6-13(7-5-12)31(28,29)18(19,20)21/h3-9H,1-2H3,(H,22,25,26)

> <INCHI_KEY>
VBUNOIXRZNJNAD-UHFFFAOYSA-N

> <FORMULA>
C18H14F3N3O6S

> <MOLECULAR_WEIGHT>
457.38

> <EXACT_MASS>
457.055540846

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
45

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.27655839743405347

> <JCHEM_AVERAGE_POLARIZABILITY>
39.35464488896408

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-methyl-3-[3-methyl-4-(4-trifluoromethanesulfonylphenoxy)phenyl]-1,3,5-triazinane-2,4,6-trione

> <ALOGPS_LOGP>
3.19

> <JCHEM_LOGP>
4.032926635666667

> <ALOGPS_LOGS>
-4.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
7.4176166298968536

> <JCHEM_PKA_STRONGEST_BASIC>
-3.711467991173906

> <JCHEM_POLAR_SURFACE_AREA>
113.09

> <JCHEM_REFRACTIVITY>
99.4144

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
4,4'-dihydroxy-10,10'-dioxo-5,5'-bis({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy})-9H,9'H-[9,9'-bianthracene]-2,2'-dicarboxylic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11452

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Ponazuril

> <SYNONYMS>
Ponazuril

$$$$