11837140
  -OEChem-03042013253D

 18 19  0     0  0  0  0  0  0999 V2000
    1.8488    1.1052    0.8412 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9072    2.0700    0.0076 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7057    0.9278   -0.3576 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.4732   -1.3984   -0.5250 O   0  5  0  0  0  0  0  0  0  0  0  0
    4.4767   -0.1009    1.2458 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6098    0.2667   -1.2670 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.9037   -0.5369    0.2056 N   0  3  0  0  0  0  0  0  0  0  0  0
   -1.7417   -0.4140    0.5955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8206   -1.2807    0.5932 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1170   -1.3096   -0.0018 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5140    1.0778   -0.2371 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6331   -0.0634   -0.1388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8255   -0.3867   -1.2090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0856    0.7502    0.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9067   -0.7070    0.1209 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0700   -1.0981   -1.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2641   -2.2751    0.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9236   -0.8188   -0.3736 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 12  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  7  1  0  0  0  0
  5  7  2  0  0  0  0
  6 11  2  0  0  0  0
  6 13  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  2  0  0  0  0
  9 15  2  0  0  0  0
 10 15  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 12 13  2  0  0  0  0
 13 16  1  0  0  0  0
M  CHG  2   4  -1   7   1
M  END
> <DATABASE_ID>
DB15624

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <SMILES>
NC1=NN=C(SC2=NC=C(S2)[N+]([O-])=O)S1

> <INCHI_IDENTIFIER>
InChI=1S/C5H3N5O2S3/c6-3-8-9-5(14-3)15-4-7-1-2(13-4)10(11)12/h1H,(H2,6,8)

> <INCHI_KEY>
NQQBNZBOOHHVQP-UHFFFAOYSA-N

> <FORMULA>
C5H3N5O2S3

> <MOLECULAR_WEIGHT>
261.29

> <EXACT_MASS>
260.944887879

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
18

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
0.3350610964657502

> <JCHEM_AVERAGE_POLARIZABILITY>
22.176652557879226

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine

> <ALOGPS_LOGP>
1.01

> <JCHEM_LOGP>
1.9256383650000002

> <ALOGPS_LOGS>
-2.41

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.110443919669079

> <JCHEM_PKA_STRONGEST_BASIC>
-0.22067330175291827

> <JCHEM_POLAR_SURFACE_AREA>
107.83000000000001

> <JCHEM_REFRACTIVITY>
57.882400000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.01e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5-[(5-nitro-1,3-thiazol-2-yl)sulfanyl]-1,3,4-thiadiazol-2-amine

> <JCHEM_VEBER_RULE>
0

$$$$