5479
  -OEChem-10051719253D

 29 29  0     0  0  0  0  0  0999 V2000
    2.7258   -0.0270    0.2587 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.8125    1.2555    0.9368 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0849   -1.2540    0.9494 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8271    2.6815   -0.2685 O   0  5  0  0  0  0  0  0  0  0  0  0
   -0.8054    2.2192    0.4641 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154   -0.5096    0.2211 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1332   -1.5580   -0.4665 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9352    1.8406    0.0412 N   0  3  0  0  0  0  0  0  0  0  0  0
    1.0882   -0.2079   -0.3739 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0405   -0.3160    0.7249 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7247    0.0740   -1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9063   -1.7098   -0.0195 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2022    0.4731   -0.0851 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1903    0.2349   -0.8727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3236   -0.1995   -0.5103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2187   -2.9970    0.2094 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0825   -1.1024   -1.0053 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8914    0.6570   -1.0154 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2725   -1.1965    1.3379 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0726    0.4926    1.4573 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5623   -0.8431   -1.7830 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3698    0.9291   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7865    0.2950   -1.7883 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3658    1.1462   -0.2921 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5567   -0.6117   -0.2831 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2618    0.2189   -0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2702   -3.0479   -0.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0283   -3.1558    1.2753 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8416   -3.8267   -0.1409 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0  0  0  0
  1  3  2  0  0  0  0
  1  9  1  0  0  0  0
  1 11  1  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6 10  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 12  2  0  0  0  0
  7 15  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 17  1  0  0  0  0
  9 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 14  1  0  0  0  0
 11 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  1  0  0  0  0
 13 15  2  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 16 29  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
DB00911

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CCS(=O)(=O)CCN1C(C)=NC=C1[N+]([O-])=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H13N3O4S/c1-3-16(14,15)5-4-10-7(2)9-6-8(10)11(12)13/h6H,3-5H2,1-2H3

> <INCHI_KEY>
HJLSLZFTEKNLFI-UHFFFAOYSA-N

> <FORMULA>
C8H13N3O4S

> <MOLECULAR_WEIGHT>
247.272

> <EXACT_MASS>
247.062676609

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
29

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.00019049070648981262

> <JCHEM_AVERAGE_POLARIZABILITY>
23.331298297012896

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
1-[2-(ethanesulfonyl)ethyl]-2-methyl-5-nitro-1H-imidazole

> <ALOGPS_LOGP>
-0.41

> <JCHEM_LOGP>
-0.5805185093333334

> <ALOGPS_LOGS>
-1.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
3.279956529455427

> <JCHEM_POLAR_SURFACE_AREA>
95.10000000000002

> <JCHEM_REFRACTIVITY>
56.657

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.03e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
tetrahydrofolic acid

> <JCHEM_VEBER_RULE>
0

$$$$