Mrv1909 08252117182D          

 20 21  0  0  0  0            999 V2000
    1.4289   -1.6500    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4749    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8414   -3.7445    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0164   -3.7445    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0231   -2.7050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6362   -3.2570    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4208   -3.0021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0339   -3.5541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8186   -3.2992    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9901   -2.4922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3769   -1.9402    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5924   -2.1951    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7747   -2.2373    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9462   -1.4302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -2.7050    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0525   -1.8980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4941   -3.2570    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3877   -2.7893    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  2  0  0  0  0
  4  5  1  0  0  0  0
  5  6  2  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 13 14  2  0  0  0  0
  9 14  1  0  0  0  0
 12 15  1  0  0  0  0
 15 16  1  0  0  0  0
  3 17  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 15 20  2  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
> <DATABASE_ID>
DBMET03402

> <DATABASE_NAME>
drugbank

> <SMILES>
CN1C(COC2=CC=C(C=C2)S(C)=O)=NC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O4S/c1-14-11(13-7-12(14)15(16)17)8-19-9-3-5-10(6-4-9)20(2)18/h3-7H,8H2,1-2H3

> <INCHI_KEY>
HBDLZYHJBXDDJM-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O4S

> <MOLECULAR_WEIGHT>
295.31

> <EXACT_MASS>
295.062677085

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
33

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9710377860374791

> <JCHEM_AVERAGE_POLARIZABILITY>
29.2210518464409

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-[(4-methanesulfinylphenoxy)methyl]-1-methyl-5-nitro-1H-imidazole

> <ALOGPS_LOGP>
0.71

> <JCHEM_LOGP>
0.481109998666667

> <ALOGPS_LOGS>
-2.51

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.894176581666724

> <JCHEM_PKA_STRONGEST_BASIC>
1.525392847819142

> <JCHEM_POLAR_SURFACE_AREA>
87.25999999999999

> <JCHEM_REFRACTIVITY>
74.24769999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
9.09e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-(4-methanesulfinylphenoxymethyl)-1-methyl-5-nitroimidazole

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03402

> <NAME>
Fexinidazole sulfoxide metabolite (M1)

$$$$