911
  Mrv0541 02231215062D          

 16 16  0  0  0  0            999 V2000
    2.4751   -1.0473    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    3.3001   -1.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.0473    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2547    1.7973    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.8132    0.4383    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    1.0153    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    2.2848    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6417    1.2452    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.4751   -0.2223    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1895    0.1903    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4751   -1.8723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5221    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8570    1.5002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7606   -2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6021    2.2848    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7375    1.2452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
 11 14  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
DB00911

> <DATABASE_NAME>
drugbank

> <SMILES>
CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3

> <INCHI_KEY>
HJLSLZFTEKNLFI-UHFFFAOYSA-N

> <FORMULA>
C8H13N3O4S

> <MOLECULAR_WEIGHT>
247.272

> <EXACT_MASS>
247.062676609

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00019049070648981262

> <JCHEM_AVERAGE_POLARIZABILITY>
23.331298297012896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(ethanesulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.5805185093333334

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.279956529455427

> <JCHEM_POLAR_SURFACE_AREA>
95.10000000000002

> <JCHEM_REFRACTIVITY>
56.657

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB00911

> <SECONDARY_ACCESSION_NUMBERS>
APRD01260

> <DRUG_GROUPS>
approved; investigational

> <GENERIC_NAME>
Tinidazole

> <SYNONYMS>
1-(2-(Ethylsulfonyl)ethyl)-2-methyl-5-nitroimidazole; Timidazole; Tinidazol; Tinidazole; Tinidazolum

> <PRODUCTS>
Tindamax; Tindazole; Tinidazole

> <INTERNATIONAL_BRANDS>
Fasigyn

$$$$