6093
  -OEChem-12141916593D

 20 21  0     0  0  0  0  0  0999 V2000
   -0.9272    1.0688   -0.0076 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7183   -1.9065   -0.0261 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4278   -0.5946    0.0158 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.8129    1.5126   -0.0025 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5860    0.2118   -0.0099 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.8579    0.1115    0.0082 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2370   -1.4223    0.0077 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5170    0.2829    0.0057 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.0608    1.5843   -0.1139 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5572    1.5088    0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6951   -0.6830   -0.0063 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2375   -0.1939   -0.0030 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1736   -0.1092    0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6173   -1.3712    0.0121 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5902    2.2327    0.6316 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8403    1.9540   -1.1217 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1321    2.0759   -0.6208 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8325    1.8367    1.1227 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7974   -0.2727    0.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1712   -2.3010    0.0209 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 11  2  0  0  0  0
  3  8  1  0  0  0  0
  4  8  2  0  0  0  0
  5  9  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  7 12  2  0  0  0  0
  7 14  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 13 14  2  0  0  0  0
 14 20  1  0  0  0  0
M  CHG  2   3  -1   8   1
M  END
> <DATABASE_ID>
DB13661

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
[O-][N+](=O)C1=CN=C(S1)N1CCNC1=O

> <INCHI_IDENTIFIER>
InChI=1S/C6H6N4O3S/c11-5-7-1-2-9(5)6-8-3-4(14-6)10(12)13/h3H,1-2H2,(H,7,11)

> <INCHI_KEY>
RDXLYGJSWZYTFJ-UHFFFAOYSA-N

> <FORMULA>
C6H6N4O3S

> <MOLECULAR_WEIGHT>
214.2

> <EXACT_MASS>
214.016061243

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
20

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
3.5978160859127064e-05

> <JCHEM_AVERAGE_POLARIZABILITY>
18.602510468425457

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
1-(5-nitro-1,3-thiazol-2-yl)imidazolidin-2-one

> <ALOGPS_LOGP>
0.30

> <JCHEM_LOGP>
0.24265078700000003

> <ALOGPS_LOGS>
-1.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.516402092548475

> <JCHEM_PKA_STRONGEST_BASIC>
-4.440552288318015

> <JCHEM_POLAR_SURFACE_AREA>
88.37

> <JCHEM_REFRACTIVITY>
45.803399999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.21e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
niridazole

> <JCHEM_VEBER_RULE>
0

$$$$