21429076
  -OEChem-08252113223D

 34 35  0     0  0  0  0  0  0999 V2000
   -5.7292    0.3377   -0.0995 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0558   -0.8022    0.0079 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9160    1.6522   -0.6968 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4272   -0.8141   -0.6540 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.8168   -0.5380    0.0105 O   0  5  0  0  0  0  0  0  0  0  0  0
    6.0531    1.5247    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4316    0.5931    0.0068 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6703   -1.4932    0.0151 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.8500    0.2766    0.0078 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.3342   -0.2223    0.0099 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9384    0.3187    0.0055 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0162   -0.0001   -0.0686 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2796   -0.5391   -0.0165 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5379   -0.2089    0.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0984    1.0503   -0.0685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5657   -1.3200   -0.0428 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7301    0.7808   -0.0423 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1974   -1.5894   -0.0167 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4176    2.0389   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0427   -1.4918    0.0161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1886    0.4461    1.6151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7924    0.9195    0.9112 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8011    0.9104   -0.9078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4278    2.0856   -0.0805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2631   -2.1528   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0743    1.6447   -0.0404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8521   -2.6195    0.0047 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9098    2.3933   -0.9107 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3927    2.4145   -0.0027 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9107    2.4036    0.9032 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5988   -2.4186    0.0199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2579    0.6624    1.6664 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9783   -0.5088    2.1007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6230    1.2534    2.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1 12  1  0  0  0  0
  1 21  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  5  9  1  0  0  0  0
  6  9  2  0  0  0  0
  7 10  1  0  0  0  0
  7 14  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  2  0  0  0  0
  8 20  1  0  0  0  0
  9 14  1  0  0  0  0
 10 11  1  0  0  0  0
 11 22  1  0  0  0  0
 11 23  1  0  0  0  0
 12 15  2  0  0  0  0
 12 16  1  0  0  0  0
 13 17  2  0  0  0  0
 13 18  1  0  0  0  0
 14 20  2  0  0  0  0
 15 17  1  0  0  0  0
 15 24  1  0  0  0  0
 16 18  2  0  0  0  0
 16 25  1  0  0  0  0
 17 26  1  0  0  0  0
 18 27  1  0  0  0  0
 19 28  1  0  0  0  0
 19 29  1  0  0  0  0
 19 30  1  0  0  0  0
 20 31  1  0  0  0  0
 21 32  1  0  0  0  0
 21 33  1  0  0  0  0
 21 34  1  0  0  0  0
M  CHG  2   5  -1   9   1
M  END
> <DATABASE_ID>
DBMET03403

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$