Mrv1909 01272020412D          

 19 21  0  0  0  0            999 V2000
    0.0062   -0.3539    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0062    0.4685    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7267   -0.7371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954   -0.6267    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7954    0.7184    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6642    0.9370    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284   -0.2811    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2785    0.0437    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    0.5080    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1593   -0.6663    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0947    0.0437    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8715   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1531   -1.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5071    0.7579    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3004    0.4519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7065   -0.2499    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3109    0.7641    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9990    1.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7065    1.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  2  0  0  0  0
  4  8  2  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 15  1  0  0  0  0
 12 16  1  0  0  0  0
 14 17  1  0  0  0  0
 14 18  2  0  0  0  0
 17 19  1  0  0  0  0
  5  8  1  0  0  0  0
  7  9  1  0  0  0  0
 15 16  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13465

> <DATABASE_NAME>
drugbank

> <SMILES>
COC(=O)NC1=NC2=C(N1)C=CC(=C2)C(=O)C1CC1

> <INCHI_IDENTIFIER>
InChI=1S/C13H13N3O3/c1-19-13(18)16-12-14-9-5-4-8(6-10(9)15-12)11(17)7-2-3-7/h4-7H,2-3H2,1H3,(H2,14,15,16,18)

> <INCHI_KEY>
OXLKOMYHDYVIDM-UHFFFAOYSA-N

> <FORMULA>
C13H13N3O3

> <MOLECULAR_WEIGHT>
259.265

> <EXACT_MASS>
259.095691291

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
32

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.006963178366292095

> <JCHEM_AVERAGE_POLARIZABILITY>
27.164897327854238

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
2.01

> <JCHEM_LOGP>
2.138199248666666

> <ALOGPS_LOGS>
-3.06

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.924054245468065

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.138824953126328

> <JCHEM_PKA_STRONGEST_BASIC>
3.395537193742412

> <JCHEM_POLAR_SURFACE_AREA>
84.08000000000001

> <JCHEM_REFRACTIVITY>
68.7304

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.26e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
prinomastat

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13465

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Ciclobendazole

> <SYNONYMS>
Ciclobendazol; Ciclobendazole; Ciclobendazolum; Cyclobendazole

$$$$