Mrv1652306031606352D          

 32 35  0  0  0  0            999 V2000
   -2.5644    0.3409    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9702    5.5004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7575    0.5124    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4990    3.5854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536    3.5881    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054    3.1465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1014    4.3727    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4604    3.9312    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    0.6979    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7845    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    2.9750    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2135    3.1729    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9083    4.5442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    0.8555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6411    1.9354    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    2.3479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3984    0.0709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6284    1.5229    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.0701    1.9354    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1435    2.1904    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    3.5854    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.3556    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1536   -0.5422    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9279    4.4104    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    3.1729    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1633    5.3289    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2054   -0.1006    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  1  1  0  0  0  0
  6  4  1  0  0  0  0
  7  5  2  0  0  0  0
 10  8  1  0  0  0  0
 11  9  2  0  0  0  0
 13 12  1  0  0  0  0
 14  4  2  0  0  0  0
 14  5  1  0  0  0  0
 15  8  2  0  0  0  0
 15  9  1  0  0  0  0
 16  6  2  0  0  0  0
 16  7  1  0  0  0  0
 17 10  2  0  0  0  0
 17 11  1  0  0  0  0
 18 12  1  0  0  0  0
 19 18  1  0  0  0  0
 20 18  2  0  0  0  0
 21 20  1  0  0  0  0
 22 19  1  0  0  0  0
 23 19  2  0  0  0  0
 24 13  1  0  0  0  0
 24 14  1  0  0  0  0
 24 21  1  0  0  0  0
 25 15  1  0  0  0  0
 25 20  1  0  0  0  0
 25 23  1  0  0  0  0
 26 16  1  0  0  0  0
 27 21  2  0  0  0  0
 28 22  2  0  0  0  0
 29 26  2  0  0  0  0
 30 26  2  0  0  0  0
 31  2  1  0  0  0  0
 31 17  1  0  0  0  0
 32  3  1  0  0  0  0
 32 22  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043086

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C1=NN(C2=C1CCN(C1=CC=C(C=C1)N(=O)=O)C2=O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C22H20N4O6/c1-3-32-22(28)19-18-12-13-24(14-4-6-16(7-5-14)26(29)30)21(27)20(18)25(23-19)15-8-10-17(31-2)11-9-15/h4-11H,3,12-13H2,1-2H3

> <INCHI_KEY>
RQNAOIQEGPVYTC-UHFFFAOYSA-N

> <FORMULA>
C22H20N4O6

> <MOLECULAR_WEIGHT>
436.424

> <EXACT_MASS>
436.13828438

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
52

> <JCHEM_AVERAGE_POLARIZABILITY>
45.15304760384839

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.31

> <JCHEM_LOGP>
3.3033529946666667

> <ALOGPS_LOGS>
-4.25

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.872531536803396

> <JCHEM_POLAR_SURFACE_AREA>
119.47999999999999

> <JCHEM_REFRACTIVITY>
116.44599999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-4H,5H-pyrazolo[3,4-c]pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
1H-Pyrazolo[3,4-c]pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-6-(4-nitrophenyl)-7-oxo-, ethyl ester

> <CAS>
536759-91-8

$$$$