Mrv1902 03081921562D          

 21 23  0  0  0  0            999 V2000
    1.4934    1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4934    0.3252    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    1.6079    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7768    1.5657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138   -0.9394    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    1.6079    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0481    1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684   -0.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1138   -0.0783    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8665    2.7461    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.5230    2.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2222    2.3245    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    0.3252    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3730   -1.3791    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -1.4092    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6684    1.5657    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3791    1.1502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8364   -2.2644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5230   -2.7461    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0776   -2.6558    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
  6 10  1  0  0  0  0
  7  3  1  0  0  0  0
  8  4  1  0  0  0  0
  9  5  1  0  0  0  0
 10 14  1  0  0  0  0
 11 13  1  0  0  0  0
 12  7  2  0  0  0  0
 13  3  2  0  0  0  0
 14  9  2  0  0  0  0
 15  6  2  0  0  0  0
 16  6  1  0  0  0  0
 17  8  1  0  0  0  0
 18 17  2  0  0  0  0
 19 16  1  0  0  0  0
 20 19  1  0  0  0  0
 21 19  1  0  0  0  0
  5  8  2  0  0  0  0
 11 12  1  0  0  0  0
 14 18  1  0  0  0  0
M  END
> <DATABASE_ID>
DB11380

> <DATABASE_NAME>
drugbank

> <SMILES>
CC(C)OC(=O)NC1=CC2=C(NC(=N2)C2=CSC=N2)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C14H14N4O2S/c1-8(2)20-14(19)16-9-3-4-10-11(5-9)18-13(17-10)12-6-21-7-15-12/h3-8H,1-2H3,(H,16,19)(H,17,18)

> <INCHI_KEY>
QZWHWHNCPFEXLL-UHFFFAOYSA-N

> <FORMULA>
C14H14N4O2S

> <MOLECULAR_WEIGHT>
302.35

> <EXACT_MASS>
302.083746881

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
35

> <JCHEM_AVERAGE_POLARIZABILITY>
32.3132444014268

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
3.06

> <JCHEM_LOGP>
2.959301837

> <ALOGPS_LOGS>
-4.16

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.840695167321844

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.207270129984543

> <JCHEM_PKA_STRONGEST_BASIC>
3.9270553813168982

> <JCHEM_POLAR_SURFACE_AREA>
79.9

> <JCHEM_REFRACTIVITY>
90.56050000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.11e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
paramethasone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB11380

> <DRUG_GROUPS>
experimental; vet_approved

> <GENERIC_NAME>
Cambendazole

> <SYNONYMS>
Cambendazol; Cambendazole; Cambendazolum

$$$$