Mrv0541 02241214542D          

 21 23  0  0  0  0            999 V2000
    0.0003   -2.3878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1615   -3.1967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4041   -3.7640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2138   -3.5206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3758   -2.7117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8086   -2.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9706   -1.3354    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3235   -0.7691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854   -1.0117    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0519   -0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    0.2832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    0.5257    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0810    1.3354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    1.5780    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1333    2.3878    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5668    2.9543    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2422    2.7923    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7281    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4847   -0.0406    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8900    3.7640    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3758    0.9303    0.0000 N   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
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 19  2  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 11 21  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  1  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 21  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 20  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11410

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)NC1=NC2=C(N1)C=CC(SC1=CC=CC=C1)=C2

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O2S/c1-20-15(19)18-14-16-12-8-7-11(9-13(12)17-14)21-10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)

> <INCHI_KEY>
HDDSHPAODJUKPD-UHFFFAOYSA-N

> <FORMULA>
C15H13N3O2S

> <MOLECULAR_WEIGHT>
299.348

> <EXACT_MASS>
299.072847365

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.001448649511105076

> <JCHEM_AVERAGE_POLARIZABILITY>
31.756402828757814

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[5-(phenylsulfanyl)-1H-1,3-benzodiazol-2-yl]carbamate

> <ALOGPS_LOGP>
3.33

> <JCHEM_LOGP>
3.9895049709999997

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.94360038724837

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.585539982696433

> <JCHEM_PKA_STRONGEST_BASIC>
4.05804040004986

> <JCHEM_POLAR_SURFACE_AREA>
67.01

> <JCHEM_REFRACTIVITY>
83.61250000000003

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.09e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
biotin

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11410

> <DRUG_GROUPS>
vet_approved

> <GENERIC_NAME>
Fenbendazole

> <SYNONYMS>
[5-(phenylthio)-1H-benzimidazol-2-yl]carbamic acid methyl ester; 2-(methoxycarbonylamino)-5-(phenylthio)benzimidazole; 5-(phenylthio)-2-benzimidazolecarbamic acid methyl ester; Fenbendazol; Fenbendazole; Fenbendazolum; Methyl [5-(phenylthio)-1H-benzimidazol-2-yl]carbamate; methyl 5-(phenylthio)-2-benzimidazolecarbamate

> <INTERNATIONAL_BRANDS>
Panacur; Safe-quard

$$$$