Mrv1652306031606472D          

 16 17  0  0  0  0            999 V2000
   -0.9962    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3523    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6538    1.5229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1387    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9233    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8838    0.0709    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.0768   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4358   -0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    0.6979    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    2.3479    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1712    1.5229    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  0  0  0  0
  4  2  2  0  0  0  0
  5  3  2  0  0  0  0
  6  4  1  0  0  0  0
  7  6  2  0  0  0  0
  8  7  1  0  0  0  0
  9  8  2  0  0  0  0
 10  5  1  0  0  0  0
 10  6  1  0  0  0  0
 10  9  1  0  0  0  0
 11  7  1  0  0  0  0
 12 11  2  0  0  0  0
 13 11  2  0  0  0  0
 16  1  1  0  0  0  0
 16  8  1  0  0  0  0
 16 14  2  0  0  0  0
 16 15  2  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043292

> <DATABASE_NAME>
chemdb

> <SMILES>
CS(=O)(=O)C1=NN2C=CC=CC2=C1N(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C8H7N3O4S/c1-16(14,15)8-7(11(12)13)6-4-2-3-5-10(6)9-8/h2-5H,1H3

> <INCHI_KEY>
GGABERHEGSJSIZ-UHFFFAOYSA-N

> <FORMULA>
C8H7N3O4S

> <MOLECULAR_WEIGHT>
241.22

> <EXACT_MASS>
241.015726891

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
23

> <JCHEM_AVERAGE_POLARIZABILITY>
21.16726627662138

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-methanesulfonyl-3-nitropyrazolo[1,5-a]pyridine

> <ALOGPS_LOGP>
0.63

> <JCHEM_LOGP>
0.8779332546666668

> <ALOGPS_LOGS>
-2.82

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
19.1384854807656

> <JCHEM_PKA_STRONGEST_BASIC>
-2.844588045211446

> <JCHEM_POLAR_SURFACE_AREA>
97.25999999999999

> <JCHEM_REFRACTIVITY>
67.6197

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.65e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-methanesulfonyl-3-nitropyrazolo[1,5-a]pyridine

> <JCHEM_VEBER_RULE>
0

> <NAME>
2-(methylsulfonyl)-3-nitropyrazolo[1,5-a]pyridine

> <CAS>
935859-71-5

$$$$