Mrv1909 12031917542D          

 19 20  0  0  0  0            999 V2000
   -1.1579    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1579   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4434    0.9356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710    0.5230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2710   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558   -0.5569    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5408    0.1105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0558    0.7780    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    0.1105    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7783    0.8251    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6035    0.8251    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3659    1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0160    1.5395    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -0.7145    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5870   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8724   -1.5395    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3014   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0160   -0.3019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  6  7  1  0  0  0  0
  4  1  1  0  0  0  0
  8 10  1  0  0  0  0
  5  6  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  1  0  0  0  0
  2  3  1  0  0  0  0
 11 13  2  0  0  0  0
  3  6  2  0  0  0  0
 12 14  1  0  0  0  0
  1  2  2  0  0  0  0
  2 15  1  0  0  0  0
  5  4  2  0  0  0  0
 15 16  1  0  0  0  0
  7  8  2  0  0  0  0
 15 17  2  0  0  0  0
  8  9  1  0  0  0  0
 16 18  1  0  0  0  0
  9  5  1  0  0  0  0
 18 19  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13871

> <DATABASE_NAME>
drugbank

> <SMILES>
CCCS(=O)C1=CC=C2NC(NC(=O)OC)=NC2=C1

> <INCHI_IDENTIFIER>
InChI=1S/C12H15N3O3S/c1-3-6-19(17)8-4-5-9-10(7-8)14-11(13-9)15-12(16)18-2/h4-5,7H,3,6H2,1-2H3,(H2,13,14,15,16)

> <INCHI_KEY>
VXTGHWHFYNYFFV-UHFFFAOYSA-N

> <FORMULA>
C12H15N3O3S

> <MOLECULAR_WEIGHT>
281.331

> <EXACT_MASS>
281.083412051

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_POLARIZABILITY>
29.48440376264424

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
1.5656897129999998

> <ALOGPS_LOGS>
-2.49

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.929161176659264

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.261175353999844

> <JCHEM_PKA_STRONGEST_BASIC>
3.579538144529193

> <JCHEM_POLAR_SURFACE_AREA>
84.07999999999998

> <JCHEM_REFRACTIVITY>
74.53479999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.01e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
topramezone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13871

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Albendazole oxide

> <SYNONYMS>
(±)-albendazole sulfoxide; Albendazole oxide; Albendazole S-oxide; Albendazole sulfoxide; Methyl 5-(propylsulfinyl)-2-benzimidazolecarbamate; Ricobendazole; Rycobendazole

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