3113817
  -OEChem-03042012023D

 19 20  0     0  0  0  0  0  0999 V2000
   -4.1986   -0.7434   -0.2154 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2768   -2.1560    0.0756 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7635   -1.0179    0.1340 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.8178    1.1946    0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3964   -0.5320   -0.0596 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5405   -1.2517   -0.0791 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1022    0.9406   -0.1791 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1315    1.7598   -0.1130 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.5005    1.3891   -0.0437 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.2382    0.1010    0.0732 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7267    0.7963   -0.1172 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8653   -1.0136    0.0137 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5251   -0.3045   -0.1547 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8145    0.1342    0.0131 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9186    0.7034    0.5935 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5895   -2.2603   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9936    0.5466    0.7173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7702    1.6005   -0.0136 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4748    0.8531    1.5817 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 15  1  0  0  0  0
  2 12  2  0  0  0  0
  3 10  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 16  1  0  0  0  0
  7 11  1  0  0  0  0
  7 13  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  9 14  2  0  0  0  0
 10 14  1  0  0  0  0
 12 14  1  0  0  0  0
 15 17  1  0  0  0  0
 15 18  1  0  0  0  0
 15 19  1  0  0  0  0
M  CHG  2   3  -1  10   1
M  END
> <DATABASE_ID>
DB15622

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
CSC1=NN2C(NN=C(C2=O)[N+]([O-])=O)=N1

> <INCHI_IDENTIFIER>
InChI=1S/C5H4N6O3S/c1-15-5-6-4-8-7-2(11(13)14)3(12)10(4)9-5/h1H3,(H,6,8,9)

> <INCHI_KEY>
IDVQGNMSSHPZSJ-UHFFFAOYSA-N

> <FORMULA>
C5H4N6O3S

> <MOLECULAR_WEIGHT>
228.19

> <EXACT_MASS>
228.006559187

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_ATOM_COUNT>
19

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.6952714563364527

> <JCHEM_AVERAGE_POLARIZABILITY>
19.181375243578834

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
7-(methylsulfanyl)-3-nitro-1H,4H-[1,2,4]triazolo[3,2-c][1,2,4]triazin-4-one

> <ALOGPS_LOGP>
1.07

> <JCHEM_LOGP>
1.6702979586666669

> <ALOGPS_LOGS>
-2.13

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
-1

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA_STRONGEST_ACIDIC>
6.641758735897117

> <JCHEM_PKA_STRONGEST_BASIC>
-4.68853306092467

> <JCHEM_POLAR_SURFACE_AREA>
115.31

> <JCHEM_REFRACTIVITY>
51.45150000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.67e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
6-bromo-4-[(dimethylamino)methyl]-3-(ethoxycarbonyl)-2-[(phenylsulfanyl)methyl]-1H-indol-5-yl sulfate

> <JCHEM_VEBER_RULE>
0

$$$$