5522
  -OEChem-04242401262D

 46 47  0     0  0  0  0  0  0999 V2000
    3.7320   -1.0193    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    0.4807    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    0.4807    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -2.3240    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -2.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.7260   -1.5193    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1962   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.9807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1424   -0.7145    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4530   -3.2745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -2.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.4315   -3.4807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.5193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.0193    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8535    1.0884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2520    0.3981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    0.7907    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0747    1.8731    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6762    2.5633    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.3350   -0.1252    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875    2.5884    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    1.8981    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8392   -3.3619    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4325   -3.8942    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2881   -1.9823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611   -2.8293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9081   -3.0562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2181    3.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.1007    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9781    3.4807    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3037   -4.0874    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.0382   -3.6086    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.5594   -2.8741    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2646   -0.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4675   -0.0443    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900   -0.4823    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631   -1.3293    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100   -1.5562    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  1 21  1  0  0  0  0
  2 17  2  0  0  0  0
  3  7  1  0  0  0  0
  3 10  1  0  0  0  0
  3 25  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 16  1  0  0  0  0
  5  9  2  0  0  0  0
  5 13  1  0  0  0  0
  6 14  2  0  0  0  0
  7  8  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
 10 12  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 13  2  0  0  0  0
 11 17  1  0  0  0  0
 12 15  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 18  1  0  0  0  0
 14 28  1  0  0  0  0
 15 19  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 20  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 36  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 20 41  1  0  0  0  0
 21 22  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
 22 44  1  0  0  0  0
 22 45  1  0  0  0  0
 22 46  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5522

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
366

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHgAYAAAADAjhnwYv+N7IFACqAxb3bACShCslgKAV2KE4TNiILvrA/NmGtYhu2API6WeYEQIOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
ethyl 4-(butylamino)-1-ethyl-6-methyl-pyrazolo[3,4-b]pyridine-5-carboxylate

> <PUBCHEM_IUPAC_CAS_NAME>
4-(butylamino)-1-ethyl-6-methyl-5-pyrazolo[3,4-b]pyridinecarboxylic acid ethyl ester

> <PUBCHEM_IUPAC_NAME_MARKUP>
ethyl 4-(butylamino)-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate

> <PUBCHEM_IUPAC_NAME>
ethyl 4-(butylamino)-1-ethyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
ethyl 4-(butylamino)-1-ethyl-6-methyl-pyrazolo[3,4-b]pyridine-5-carboxylate

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(butylamino)-1-ethyl-6-methyl-pyrazolo[3,4-b]pyridine-5-carboxylic acid ethyl ester

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24N4O2/c1-5-8-9-17-14-12-10-18-20(6-2)15(12)19-11(4)13(14)16(21)22-7-3/h10H,5-9H2,1-4H3,(H,17,19)

> <PUBCHEM_IUPAC_INCHIKEY>
PCTRYMLLRKWXGF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
304.18992602

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
304.39

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCNC1=C2C=NN(C2=NC(=C1C(=O)OCC)C)CC

> <PUBCHEM_CACTVS_TPSA>
69

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
304.18992602

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
22

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
11  13  8
4  6  8
4  9  8
5  13  8
5  9  8
6  14  8
7  11  8
7  8  8
8  14  8
8  9  8

$$$$