Mrv1572004221605152D          

 16 17  0  0  0  0            999 V2000
    1.3718    3.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6268    4.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5468    3.3620    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6574    7.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    4.6315    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1676    7.9635    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9593    5.4565    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    6.6940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9123    7.1789    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2449    5.8690    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6526    8.6310    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.6738    5.8690    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    8.5448    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3170    9.3847    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2919    4.1466    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4226    7.1789    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  0  0  0  0
  3  1  2  0  0  0  0
  5  2  2  0  0  0  0
  6  4  2  0  0  0  0
  7  5  1  0  0  0  0
  9  4  1  0  0  0  0
  9  8  2  0  0  0  0
 10  7  1  0  0  0  0
 10  8  1  0  0  0  0
 11  6  1  0  0  0  0
 12  7  2  0  0  0  0
 13 11  2  0  0  0  0
 14 11  2  0  0  0  0
 15  3  1  0  0  0  0
 15  5  1  0  0  0  0
 16  6  1  0  0  0  0
 16  8  1  0  0  0  0
M  END
> <DATABASE_ID>
DB13659

> <DATABASE_NAME>
drugbank

> <SMILES>
O=C(NC1=NC=C(S1)N(=O)=O)C1=CC=CS1

> <INCHI_IDENTIFIER>
InChI=1S/C8H5N3O3S2/c12-7(5-2-1-3-15-5)10-8-9-4-6(16-8)11(13)14/h1-4H,(H,9,10,12)

> <INCHI_KEY>
ZLOXYEZYWCTXHU-UHFFFAOYSA-N

> <FORMULA>
C8H5N3O3S2

> <MOLECULAR_WEIGHT>
255.27

> <EXACT_MASS>
254.977233381

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
21

> <JCHEM_AVERAGE_POLARIZABILITY>
22.932380004010945

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-(5-nitro-1,3-thiazol-2-yl)thiophene-2-carboxamide

> <ALOGPS_LOGP>
2.13

> <JCHEM_LOGP>
2.4270349409999996

> <ALOGPS_LOGS>
-3.09

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.075433559114943

> <JCHEM_PKA_STRONGEST_BASIC>
-4.226805005401068

> <JCHEM_POLAR_SURFACE_AREA>
87.81

> <JCHEM_REFRACTIVITY>
59.64770000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
3

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.10e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
atrican

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DB13659

> <DRUG_GROUPS>
experimental

> <GENERIC_NAME>
Tenonitrozole

> <SYNONYMS>
Tenonitrozole

$$$$