Mrv0541 05031421242D          

 16 16  0  0  0  0            999 V2000
   -0.3297   -0.8227    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4974    0.3323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8843    0.8843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2352    0.6294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1553   -0.1553    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.1143    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5082   -0.5169    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9803   -0.1553    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2820    0.5872    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0997    0.6294    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5678    1.9393    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1467    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2822    2.3518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3431   -0.5779    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4471    0.6483    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8951    0.0352    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  5  1  1  0  0  0  0
  6  4  2  0  0  0  0
  8  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  2  1  0  0  0  0
 10  3  1  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 11  6  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 16  7  1  0  0  0  0
 16  9  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
DB12741

> <DATABASE_NAME>
drugbank

> <SMILES>
CC1=NC=C(N1CCNS(N)(=O)=O)N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H11N5O4S/c1-5-8-4-6(11(12)13)10(5)3-2-9-16(7,14)15/h4,9H,2-3H2,1H3,(H2,7,14,15)

> <INCHI_KEY>
AVSMSXHPIYIKIJ-UHFFFAOYSA-N

> <FORMULA>
C6H11N5O4S

> <MOLECULAR_WEIGHT>
249.248

> <EXACT_MASS>
249.053174555

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
27

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
2.6384446332869186e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
21.96953584094098

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
N-[2-(2-methyl-5-nitro-1H-imidazol-1-yl)ethyl]aminosulfonamide

> <ALOGPS_LOGP>
-0.63

> <JCHEM_LOGP>
-1.7083610076666667

> <ALOGPS_LOGS>
-1.81

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.036947593156937

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.403450505070342

> <JCHEM_PKA_STRONGEST_BASIC>
2.8277280588311067

> <JCHEM_POLAR_SURFACE_AREA>
135.82999999999998

> <JCHEM_REFRACTIVITY>
54.6975

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.83e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB12741

> <DRUG_GROUPS>
investigational

> <GENERIC_NAME>
DTP-348

$$$$