Mrv0541 05061306272D          

 29 33  0  0  0  0            999 V2000
    4.5612    3.2234    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237   -0.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7794    6.2207    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9725    6.0492    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3315    5.6076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7987    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7175    5.2646    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0765    4.8230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3862    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4995    3.1994    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    4.6515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    3.8669    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0146    2.5320    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    1.7944    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5612    0.3655    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    1.7474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3237    1.0799    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    0.6674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    3.6119    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.2300    2.7869    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7846    1.0799    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    0.4125    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    1.7474    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0542    1.4924    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487    2.5089    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1487   -0.3490    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8388    0.4125    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  4  3  2  0  0  0  0
  5  3  1  0  0  0  0
  7  4  1  0  0  0  0
  8  5  2  0  0  0  0
  9  6  2  0  0  0  0
 10  6  1  0  0  0  0
 12  7  2  0  0  0  0
 12  8  1  0  0  0  0
 13 11  2  0  0  0  0
 13 12  1  0  0  0  0
 14 11  1  0  0  0  0
 15  9  1  0  0  0  0
 16 10  2  0  0  0  0
 17 15  2  0  0  0  0
 17 16  1  0  0  0  0
 18 14  1  0  0  0  0
 19 17  1  0  0  0  0
 21 13  1  0  0  0  0
 22 14  2  0  0  0  0
 22 21  1  0  0  0  0
 23 18  2  0  0  0  0
 24 20  2  0  0  0  0
 24 23  1  0  0  0  0
 25 19  2  0  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
 26 25  1  0  0  0  0
 27  1  1  0  0  0  0
 27 15  1  0  0  0  0
 28  2  1  0  0  0  0
 28 16  1  0  0  0  0
 29 19  1  0  0  0  0
 29 20  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM005865

> <DATABASE_NAME>
chemdb

> <SMILES>
COC1=CC=CC(OC)=C1C1=NN2C(S1)=NN=C2C1=NNC(=C1)C1=CC=CC=C1

> <INCHI_IDENTIFIER>
InChI=1S/C20H16N6O2S/c1-27-15-9-6-10-16(28-2)17(15)19-25-26-18(23-24-20(26)29-19)14-11-13(21-22-14)12-7-4-3-5-8-12/h3-11H,1-2H3,(H,21,22)

> <INCHI_KEY>
FADKMVWORSHBKJ-UHFFFAOYSA-N

> <FORMULA>
C20H16N6O2S

> <MOLECULAR_WEIGHT>
404.445

> <EXACT_MASS>
404.105544476

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
41.71962418554549

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-[6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-phenyl-1H-pyrazole

> <ALOGPS_LOGP>
3.42

> <JCHEM_LOGP>
3.4294999999999987

> <ALOGPS_LOGS>
-3.97

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
10.260142358109865

> <JCHEM_PKA_STRONGEST_BASIC>
0.3494805867585603

> <JCHEM_POLAR_SURFACE_AREA>
90.22

> <JCHEM_REFRACTIVITY>
153.28400000000002

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.38e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-[6-(2,6-dimethoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-3-yl]-5-phenyl-1H-pyrazole

> <JCHEM_VEBER_RULE>
0

> <NAME>
GLYCERYL LACTOPALMITATE

> <CAS>
1338-09-6

$$$$