37015
  -OEChem-04262410092D

 43 44  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
    8.7260   -1.5193    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
    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
    5.4641    0.9807    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
    7.1962   -2.0193    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
    4.5981    2.4807    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
    8.4530   -3.2745    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
    4.5981    3.4807    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
    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
    6.0747    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
    6.8671    0.7907    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
    8.3350   -0.1252    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
    4.9272   -2.3293    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 18  1  0  0  0  0
  1 20  1  0  0  0  0
  2 18  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 26  1  0  0  0  0
  4  5  1  0  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  5 14  2  0  0  0  0
  6 11  2  0  0  0  0
  6 16  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 13  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 12 16  2  0  0  0  0
 12 18  1  0  0  0  0
 13 17  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 15 19  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 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 21  1  0  0  0  0
 20 39  1  0  0  0  0
 20 40  1  0  0  0  0
 21 41  1  0  0  0  0
 21 42  1  0  0  0  0
 21 43  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
37015

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
340

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
8

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceBzsAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHgAYAAAADAjhmwYv+N7IFACqAhb3bACShCs1gKAV2KEoTNiILvrA/NmGtYhu2API6eaYEQIMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C15H22N4O2/c1-4-7-8-16-13-11-10-18-19(5-2)14(11)17-9-12(13)15(20)21-6-3/h9-10H,4-8H2,1-3H3,(H,16,17)

> <PUBCHEM_IUPAC_INCHIKEY>
IQNQAOGGWGCROX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
290.17427596

> <PUBCHEM_MOLECULAR_FORMULA>
C15H22N4O2

> <PUBCHEM_MOLECULAR_WEIGHT>
290.36

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

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

> <PUBCHEM_CACTVS_TPSA>
69

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
290.17427596

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
12  16  8
4  11  8
4  5  8
5  14  8
6  11  8
6  16  8
7  12  8
7  8  8
8  11  8
8  14  8

$$$$