Mrv1652306031606492D          

 36 40  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
    6.3569    4.4104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6424    4.8229    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3569    3.5854    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
    4.2135    2.3479    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
    3.4990    1.9354    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
    4.9279    4.4104    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
    4.2135    3.1729    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
   -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
    5.6424    3.1729    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
    4.9279    3.5854    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
    5.6424    2.3479    0.0000 O   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
   -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
  5  4  1  0  0  0  0
  6  4  1  0  0  0  0
  9  7  1  0  0  0  0
 10  8  2  0  0  0  0
 13 11  1  0  0  0  0
 14 12  2  0  0  0  0
 16  5  1  0  0  0  0
 17 15  1  0  0  0  0
 18  7  2  0  0  0  0
 18  8  1  0  0  0  0
 19  9  2  0  0  0  0
 19 10  1  0  0  0  0
 20 11  2  0  0  0  0
 20 12  1  0  0  0  0
 21 13  2  0  0  0  0
 21 14  1  0  0  0  0
 22 15  1  0  0  0  0
 23  6  1  0  0  0  0
 24 22  1  0  0  0  0
 25 22  2  0  0  0  0
 26 25  1  0  0  0  0
 27 24  1  0  0  0  0
 28 24  2  0  0  0  0
 29 16  1  0  0  0  0
 29 18  1  0  0  0  0
 29 23  1  0  0  0  0
 30 17  1  0  0  0  0
 30 19  1  0  0  0  0
 30 26  1  0  0  0  0
 31 20  1  0  0  0  0
 31 25  1  0  0  0  0
 31 28  1  0  0  0  0
 32 23  2  0  0  0  0
 33 26  2  0  0  0  0
 34 27  2  0  0  0  0
 35  2  1  0  0  0  0
 35 21  1  0  0  0  0
 36  3  1  0  0  0  0
 36 27  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM043318

> <DATABASE_NAME>
chemdb

> <SMILES>
CCOC(=O)C1=NN(C2=C1CCN(C1=CC=C(C=C1)N1CCCCC1=O)C2=O)C1=CC=C(OC)C=C1

> <INCHI_IDENTIFIER>
InChI=1S/C27H28N4O5/c1-3-36-27(34)24-22-15-17-30(19-9-7-18(8-10-19)29-16-5-4-6-23(29)32)26(33)25(22)31(28-24)20-11-13-21(35-2)14-12-20/h7-14H,3-6,15-17H2,1-2H3

> <INCHI_KEY>
PULNLYVCJSOXKS-UHFFFAOYSA-N

> <FORMULA>
C27H28N4O5

> <MOLECULAR_WEIGHT>
488.544

> <EXACT_MASS>
488.205970018

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
64

> <JCHEM_AVERAGE_POLARIZABILITY>
53.928571010124585

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
0

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
ethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-1H,4H,5H,6H,7H-pyrazolo[3,4-c]pyridine-3-carboxylate

> <ALOGPS_LOGP>
3.20

> <JCHEM_LOGP>
3.1367168703333332

> <ALOGPS_LOGS>
-4.29

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_BASIC>
-1.8568743533480845

> <JCHEM_POLAR_SURFACE_AREA>
93.97000000000001

> <JCHEM_REFRACTIVITY>
134.5965

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
2.48e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
ethyl 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4H,5H-pyrazolo[3,4-c]pyridine-3-carboxylate

> <JCHEM_VEBER_RULE>
0

> <NAME>
ethyl 1-(4-methoxyphenyl)-7-oxo-6-(4-(2-oxo-1-piperidinyl)phenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylate

> <CAS>
503614-91-3

$$$$