Mrv1909 08252117222D          

 21 22  0  0  0  0            999 V2000
    1.4289   -1.6496    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -2.4744    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0964   -2.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8413   -3.7440    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0163   -3.7440    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7615   -2.9595    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0230   -2.7046    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6361   -3.2565    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4207   -3.0016    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0337   -3.5537    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8184   -3.2987    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9899   -2.4917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3767   -1.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5923   -2.1947    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7745   -2.2369    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9460   -1.4298    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8809   -2.7046    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    3.0524   -1.8976    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4940   -3.2565    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.3874   -2.7889    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5590   -1.9820    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
 15 21  2  0  0  0  0
M  CHG  2  17   1  19  -1
M  END
> <DATABASE_ID>
DBMET03403

> <DATABASE_NAME>
drugbank

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

> <INCHI_IDENTIFIER>
InChI=1S/C12H13N3O5S/c1-14-11(13-7-12(14)15(16)17)8-20-9-3-5-10(6-4-9)21(2,18)19/h3-7H,8H2,1-2H3

> <INCHI_KEY>
YMIAMMYJWRZXIX-UHFFFAOYSA-N

> <FORMULA>
C12H13N3O5S

> <MOLECULAR_WEIGHT>
311.31

> <EXACT_MASS>
311.057591705

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
34

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.9710377622679326

> <JCHEM_AVERAGE_POLARIZABILITY>
29.992470229290973

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

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

> <ALOGPS_LOGP>
0.84

> <JCHEM_LOGP>
0.588003902666667

> <ALOGPS_LOGS>
-2.89

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
16.224742112625844

> <JCHEM_PKA_STRONGEST_BASIC>
1.525392841774795

> <JCHEM_POLAR_SURFACE_AREA>
104.32999999999998

> <JCHEM_REFRACTIVITY>
73.88969999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.04e-01 g/l

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

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET03403

> <NAME>
Fexinidazole sulfone metabolite (M2)

$$$$