24819366
  -OEChem-05052419382D

 56 59  0     1  0  0  0  0  0999 V2000
    3.7320    0.5972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660    2.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    5.0972    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -2.2075    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.8600   -1.4028    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    3.5972    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -0.4028    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.5981   -0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -0.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.4028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301   -1.9028    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2764   -0.5981    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5870   -3.1581    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9192   -3.9024    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.5655   -3.3643    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2298   -4.8529    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9407   -3.6962    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8762   -4.3148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2083   -5.0591    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5620   -5.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320    2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.0972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    2.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    5.5972    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010   -0.0928    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -0.3202    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.0105    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -1.7952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860   -2.4854    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0656   -2.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8626   -2.8778    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.4690   -0.0088    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    0.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9796   -2.9028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0685   -3.0895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3340   -3.5683    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8128   -4.3028    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4828   -4.4427    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4009   -5.6484    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1005   -5.1831    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1479   -6.0586    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0234   -6.0113    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    2.2872    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    3.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3100    3.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6900    2.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7741    5.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0010    5.9072    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1541    6.1341    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  2  0  0  0  0
  2 25  1  0  0  0  0
  2 29  1  0  0  0  0
  3 28  1  0  0  0  0
  3 30  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 39  1  0  0  0  0
  6 14  2  0  0  0  0
  7 25  1  0  0  0  0
  7 28  2  0  0  0  0
  8  9  1  0  0  0  0
  8 11  1  0  0  0  0
  8 31  1  0  0  0  0
  9 10  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  2  0  0  0  0
 11 14  1  0  0  0  0
 12 13  1  0  0  0  0
 12 36  1  0  0  0  0
 12 37  1  0  0  0  0
 14 38  1  0  0  0  0
 15 16  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 21  1  0  0  0  0
 17 20  1  0  0  0  0
 18 22  1  0  0  0  0
 18 40  1  0  0  0  0
 19 23  1  0  0  0  0
 19 24  1  0  0  0  0
 20 25  2  0  0  0  0
 20 26  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
 22 23  2  0  0  0  0
 22 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 46  1  0  0  0  0
 24 47  1  0  0  0  0
 24 48  1  0  0  0  0
 26 27  2  0  0  0  0
 26 49  1  0  0  0  0
 27 28  1  0  0  0  0
 27 50  1  0  0  0  0
 29 51  1  0  0  0  0
 29 52  1  0  0  0  0
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 30 55  1  0  0  0  0
 30 56  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24819366

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
591

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7sAAAAAAAAAAAAAAAAAAAAWAAAAA8YIAAAAAAAFgB8AAAHgAYAAAADCjBngY+xJLIFACqAzV3VACSjCAloiAYmKE+bNgMJv7E9duEtehm/hHI6ceYtYoOgAAAQAASAAAAAACACCQAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethoxy-pyridine-3-carboxamide

> <PUBCHEM_IUPAC_CAS_NAME>
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethoxy-3-pyridinecarboxamide

> <PUBCHEM_IUPAC_NAME_MARKUP>
<I>N</I>-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethoxypyridine-3-carboxamide

> <PUBCHEM_IUPAC_NAME>
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethoxypyridine-3-carboxamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethoxy-pyridine-3-carboxamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
N-[1-(2,3-dimethylphenyl)-4,5,6,7-tetrahydroindazol-4-yl]-2,6-dimethoxy-nicotinamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C23H26N4O3/c1-14-7-5-9-19(15(14)2)27-20-10-6-8-18(17(20)13-24-27)25-22(28)16-11-12-21(29-3)26-23(16)30-4/h5,7,9,11-13,18H,6,8,10H2,1-4H3,(H,25,28)

> <PUBCHEM_IUPAC_INCHIKEY>
LNDRXVFMZLWFCX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.8

> <PUBCHEM_EXACT_MASS>
406.20049070

> <PUBCHEM_MOLECULAR_FORMULA>
C23H26N4O3

> <PUBCHEM_MOLECULAR_WEIGHT>
406.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=CC=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=C(N=C(C=C4)OC)OC)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=CC=C1)N2C3=C(C=N2)C(CCC3)NC(=O)C4=C(N=C(C=C4)OC)OC)C

> <PUBCHEM_CACTVS_TPSA>
78.3

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
406.20049070

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
30

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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
11  14  8
15  16  8
15  18  8
16  19  8
18  22  8
19  23  8
20  25  8
20  26  8
22  23  8
26  27  8
27  28  8
4  13  8
4  6  8
8  5  3
6  14  8
7  25  8
7  28  8

$$$$