Mrv1909 01152023352D          

 23 25  0  0  0  0            999 V2000
    1.9032   -0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055    0.2635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4055   -1.0833    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231   -0.3806    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1331    0.3220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6442   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7231    1.0541    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7906   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5225    1.2590    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0878   -1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2254   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574    0.4099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9822    0.3220    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601   -0.8198    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6601    0.0293    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9574   -1.2297    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3922   -1.2590    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    4.3922    1.0541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  2  0  0  0  0
  3  1  1  0  0  0  0
  4  1  1  0  0  0  0
  5  2  1  0  0  0  0
  7  3  1  0  0  0  0
  6  4  1  0  0  0  0
 10  5  1  0  0  0  0
  7  5  2  0  0  0  0
 12  6  2  0  0  0  0
 18  6  1  0  0  0  0
 15  7  1  0  0  0  0
 10  8  2  0  0  0  0
  9  8  1  0  0  0  0
 13  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14  9  2  0  0  0  0
 16 11  2  0  0  0  0
 17 11  1  0  0  0  0
 15 13  2  0  0  0  0
 21 16  1  0  0  0  0
 20 17  2  0  0  0  0
 23 18  1  0  0  0  0
 20 19  1  0  0  0  0
 22 19  1  0  0  0  0
 21 19  2  0  0  0  0
M  END
> <DATABASE_ID>
DB08974

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C16H12FN3O3/c1-23-16(22)20-15-18-12-7-4-10(8-13(12)19-15)14(21)9-2-5-11(17)6-3-9/h2-8H,1H3,(H2,18,19,20,22)

> <INCHI_KEY>
CPEUVMUXAHMANV-UHFFFAOYSA-N

> <FORMULA>
C16H12FN3O3

> <MOLECULAR_WEIGHT>
313.2832

> <EXACT_MASS>
313.08626947

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9996446378015903

> <JCHEM_AVERAGE_POLARIZABILITY>
31.162395750582846

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
methyl N-[5-(4-fluorobenzoyl)-1H-1,3-benzodiazol-2-yl]carbamate

> <ALOGPS_LOGP>
2.87

> <JCHEM_LOGP>
3.402810481

> <ALOGPS_LOGS>
-4.04

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.923358957880428

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.169942665252304

> <JCHEM_PKA_STRONGEST_BASIC>
3.422017472992864

> <JCHEM_POLAR_SURFACE_AREA>
84.08

> <JCHEM_REFRACTIVITY>
81.72030000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.88e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
flubendazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB08974

> <DRUG_GROUPS>
experimental; withdrawn

> <GENERIC_NAME>
Flubendazole

> <SYNONYMS>
(5-(4-fluorobenzoyl)-1H-benzimidazole-2-yl)carbamic acid methyl ester; Flubendazol; Flubendazole; Flubendazolum; methyl 5-(p-fluorobenzoyl)-2-benzimidazolecarbamate

> <PRODUCTS>
Zelcom

> <INTERNATIONAL_BRANDS>
Flubenol; Flumoxal

$$$$