Mrv0541 02241219192D          

 22 24  0  0  0  0            999 V2000
    0.1612   -2.3874    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231   -3.1971    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2426   -3.7636    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0523   -3.5210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2142   -2.7113    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665   -2.1448    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7284   -1.3351    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1619   -0.7687    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6470   -1.0112    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2135   -0.5261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    0.2828    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231    0.5254    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3231    1.3351    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    1.5777    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2948    2.3874    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8090    2.9539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0000    2.7919    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5665    3.4397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3231   -0.0411    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5374   -1.0926    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0515    3.7636    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5374    0.9307    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
  7 20  2  0  0  0  0
  8  9  2  0  0  0  0
  8 19  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  2  0  0  0  0
 11 12  1  0  0  0  0
 11 22  1  0  0  0  0
 12 13  1  0  0  0  0
 12 19  2  0  0  0  0
 13 14  2  0  0  0  0
 14 15  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  1  0  0  0  0
 16 21  2  0  0  0  0
 17 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11446

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)NC1=NC2=CC(=CC=C2N1)S(=O)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C15H13N3O3S/c1-21-15(19)18-14-16-12-8-7-11(9-13(12)17-14)22(20)10-5-3-2-4-6-10/h2-9H,1H3,(H2,16,17,18,19)

> <INCHI_KEY>
BEZZFPOZAYTVHN-UHFFFAOYSA-N

> <FORMULA>
C15H13N3O3S

> <MOLECULAR_WEIGHT>
315.347

> <EXACT_MASS>
315.067761987

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.005072545190929379

> <JCHEM_AVERAGE_POLARIZABILITY>
32.39848600610186

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.16

> <JCHEM_LOGP>
2.6153629139999994

> <ALOGPS_LOGS>
-2.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.927894976704337

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.262047970116349

> <JCHEM_PKA_STRONGEST_BASIC>
3.565286386384823

> <JCHEM_POLAR_SURFACE_AREA>
84.08000000000001

> <JCHEM_REFRACTIVITY>
84.98420000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.87e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11446

> <DRUG_GROUPS>
investigational; vet_approved

> <GENERIC_NAME>
Oxfendazole

> <SYNONYMS>
(5-(phenylsulfinyl)-1H-benzimidazol-2-yl)carbamic acid methyl ester; 5-(phenylsulfinyl)-2-benzimidazolecarbamic acid methyl ester; 5-phenylsulfinyl-2-carbomethoxyaminobenzimidazole; Fenbendazole S-oxide; Fenbendazole sulfoxide; Fenbendazole sulphoxide; OFDZ; Oxfendazole

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