19646
  -OEChem-10061700273D

 21 22  0     0  0  0  0  0  0999 V2000
   -1.8738    1.1511   -0.0278 S   0  0  0  0  0  0  0  0  0  0  0  0
    4.3770   -0.9963   -0.0028 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5560   -1.9207   -0.0077 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4354   -0.3765    0.0322 O   0  5  0  0  0  0  0  0  0  0  0  0
   -4.7402    1.7053   -0.0112 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5636    0.1871   -0.0336 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2793   -1.3644    0.0105 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4919    0.4653    0.0080 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.7911   -0.1637   -0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9609   -0.0336   -0.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6858   -0.6743   -0.0300 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1643    0.0219    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2510    1.3129    0.0098 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6566   -1.2603    0.0207 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6546    1.5575    0.0281 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3836    0.3887    0.0236 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7095    1.1916   -0.0486 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5196    2.1101    0.0108 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2457   -2.1680    0.0418 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1068    2.5406    0.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4591    0.2819    0.0345 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 12  1  0  0  0  0
  2 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 11  2  0  0  0  0
  4  8  1  0  0  0  0
  5  8  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  2  0  0  0  0
  7 14  1  0  0  0  0
  8 12  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  2  0  0  0  0
 12 14  2  0  0  0  0
 13 15  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  2  0  0  0  0
 15 20  1  0  0  0  0
 16 21  1  0  0  0  0
M  CHG  2   4  -1   8   1
M  END
> <DATABASE_ID>
DB13659

> <DATABASE_NAME>
drugbank

> <ORIGINAL_SOURCE>
PUBCHEM

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

> <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

$$$$