Mrv1902 03191917332D          

 31 32  0  0  0  0            999 V2000
    0.0000    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -2.2687    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144   -3.5062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289   -3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1434   -1.0312    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5723   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8578   -2.2687    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4289    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    1.4437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    1.0312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7144    2.2687    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    3.9187    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    3.5062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    2.6812    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144    2.2687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7144   -0.2062    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1434   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8578    0.2062    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5723   -0.2062    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289    1.0312    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  6  9  2  0  0  0  0
  4 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 11 14  2  0  0  0  0
  2 15  1  0  0  0  0
 15 16  2  0  0  0  0
 16 17  1  0  0  0  0
 17 18  2  0  0  0  0
  1 18  1  0  0  0  0
 17 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 21 22  1  0  0  0  0
 22 23  2  0  0  0  0
 23 24  1  0  0  0  0
 24 25  2  0  0  0  0
 20 25  1  0  0  0  0
  1 26  1  0  0  0  0
 26 27  1  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 27 31  2  0  0  0  0
M  END
> <DATABASE_ID>
DB11409

> <DATABASE_NAME>
drugbank

> <SMILES>
COCC(=O)NC1=C(C=CC(SC2=CC=CC=C2)=C1)N=C(NC(=O)OC)NC(=O)OC

> <INCHI_IDENTIFIER>
InChI=1S/C20H22N4O6S/c1-28-12-17(25)21-16-11-14(31-13-7-5-4-6-8-13)9-10-15(16)22-18(23-19(26)29-2)24-20(27)30-3/h4-11H,12H2,1-3H3,(H,21,25)(H2,22,23,24,26,27)

> <INCHI_KEY>
HMCCXLBXIJMERM-UHFFFAOYSA-N

> <FORMULA>
C20H22N4O6S

> <MOLECULAR_WEIGHT>
446.48

> <EXACT_MASS>
446.126005618

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
53

> <JCHEM_AVERAGE_POLARIZABILITY>
45.84823495388966

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-{[(methoxycarbonyl)amino]({[2-(2-methoxyacetamido)-4-(phenylsulfanyl)phenyl]imino})methyl}carbamate

> <ALOGPS_LOGP>
2.73

> <JCHEM_LOGP>
3.1660618783333327

> <ALOGPS_LOGS>
-4.93

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
11.677770583085067

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.479991880804825

> <JCHEM_PKA_STRONGEST_BASIC>
-2.5874456753341817

> <JCHEM_POLAR_SURFACE_AREA>
127.35000000000002

> <JCHEM_REFRACTIVITY>
118.2677

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.20e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flupirtine maleate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11409

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Febantel

> <SYNONYMS>
Febantel; Febantelum

> <INTERNATIONAL_BRANDS>
Negabot Plus Paste; Oratel; Rintal

$$$$