21418407
  -OEChem-08252113183D

 33 34  0     1  0  0  0  0  0999 V2000
   -6.1038    0.1963    0.1921 S   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2539   -0.8485    0.1123 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.4976   -0.4658   -0.1154 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.6976    1.5830   -0.1126 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2843    1.6119    0.6656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0947    0.6056   -0.0126 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3712   -1.4934    0.0360 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.5169    0.3318   -0.0910 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0127   -0.2287    0.0332 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6081    0.2878    0.0722 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2146   -0.1767   -0.0406 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0546    2.0509   -0.0303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5936   -0.6092    0.1312 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7426   -1.4680   -0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3396   -0.1189    0.1693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0684    0.7023    0.1113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4921   -1.6755    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4413    0.9475    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8650   -1.4304    0.1892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3686    0.1982   -1.6011 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4820    0.8928    0.9781 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4297    0.8698   -0.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5095    2.4072   -0.9581 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0238    2.4084    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5715    2.4311    0.8546 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3149   -2.3849   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4284    1.5775    0.0818 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1280   -2.6992    0.1854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7868    1.9776    0.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5527   -2.2717    0.2190 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4182    0.4324   -1.7948 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1398   -0.7905   -2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.7368    0.9542   -2.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  1 15  1  0  0  0  0
  1 20  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 11  1  0  0  0  0
  9 10  1  0  0  0  0
 10 21  1  0  0  0  0
 10 22  1  0  0  0  0
 11 14  2  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 14 26  1  0  0  0  0
 15 18  2  0  0  0  0
 15 19  1  0  0  0  0
 16 18  1  0  0  0  0
 16 27  1  0  0  0  0
 17 19  2  0  0  0  0
 17 28  1  0  0  0  0
 18 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 20 32  1  0  0  0  0
 20 33  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <DATABASE_ID>
DBMET03402

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

> <ORIGINAL_SOURCE_URL>
https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/HBDLZYHJBXDDJM-UHFFFAOYSA-N/SDF?record_type=3d

> <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

$$$$