24820091
  -OEChem-05132405162D

 55 58  0     1  0  0  0  0  0999 V2000
    3.5827    1.2454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270   -1.5593    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    1.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    7.7106   -0.7546    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.5827    3.2454    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.4782    4.2399    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147    0.2454    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    4.4487   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487   -1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -0.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3147   -1.7546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.1808   -1.2546    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.1270    0.0501    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4376   -2.5098    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    1.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4487    2.7454    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7698   -3.2541    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.4161   -2.7160    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0804   -4.2047    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0590   -4.4109    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7268   -3.6666    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6691    2.8387    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4126   -4.9490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    3.5818    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3696   -5.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5000    4.4478    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4612    1.8605    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0933    5.3614    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    0.5554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366    0.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -0.3622    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8381   -1.1469    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2366   -1.8372    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9162   -2.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7133   -2.2295    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8517    1.5554    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.3196    0.6395    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0593    2.6378    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6608    3.3280    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1631   -3.1263    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.8302   -2.2546    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.3335   -3.7944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9511   -4.5349    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9986   -5.4104    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8741   -5.3630    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834    3.5170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7803   -5.5540    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.5622   -5.9507    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9589   -5.1688    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8548    1.9894    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3323    1.2541    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0677    1.7316    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6597    5.6136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8411    5.9278    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5269    5.1092    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  2  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 14  1  0  0  0  0
  3  7  1  0  0  0  0
  3 15  1  0  0  0  0
  3 36  1  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5 16  1  0  0  0  0
  5 22  1  0  0  0  0
  6 26  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 29  1  0  0  0  0
  8  9  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 11 12  1  0  0  0  0
 11 34  1  0  0  0  0
 11 35  1  0  0  0  0
 13 37  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 17 19  1  0  0  0  0
 17 40  1  0  0  0  0
 18 21  2  0  0  0  0
 18 41  1  0  0  0  0
 19 20  2  0  0  0  0
 19 23  1  0  0  0  0
 20 21  1  0  0  0  0
 20 25  1  0  0  0  0
 21 42  1  0  0  0  0
 22 24  2  0  0  0  0
 22 27  1  0  0  0  0
 23 43  1  0  0  0  0
 23 44  1  0  0  0  0
 23 45  1  0  0  0  0
 24 26  1  0  0  0  0
 24 46  1  0  0  0  0
 25 47  1  0  0  0  0
 25 48  1  0  0  0  0
 25 49  1  0  0  0  0
 26 28  1  0  0  0  0
 27 50  1  0  0  0  0
 27 51  1  0  0  0  0
 27 52  1  0  0  0  0
 28 53  1  0  0  0  0
 28 54  1  0  0  0  0
 28 55  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
24820091

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
557

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
3

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7oAAAAAAAAAAAAAAAAAAAAWLAAAAwYAAAAAAAAFgB8AAAHgAYAAAADCjBngQ+wJLIAACqAzV3VACSBCAhggAY2KC4ZJgIYOLA0fGUpAhgngDIyAcQgIAOiAAAQAAQAAAQAACACCQAAAAAAAAAAA==

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

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

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

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

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

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C22H27N5O/c1-14-8-9-18(10-15(14)2)27-21-7-5-6-20(19(21)12-23-27)24-22(28)13-26-17(4)11-16(3)25-26/h8-12,20H,5-7,13H2,1-4H3,(H,24,28)

> <PUBCHEM_IUPAC_INCHIKEY>
UXMBDCCKVYUUQS-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.5

> <PUBCHEM_EXACT_MASS>
377.22156050

> <PUBCHEM_MOLECULAR_FORMULA>
C22H27N5O

> <PUBCHEM_MOLECULAR_WEIGHT>
377.5

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C=C(C=C1)N2C3=C(C=N2)C(CCC3)NC(=O)CN4C(=CC(=N4)C)C)C

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C=C(C=C1)N2C3=C(C=N2)C(CCC3)NC(=O)CN4C(=CC(=N4)C)C)C

> <PUBCHEM_CACTVS_TPSA>
64.7

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
377.22156050

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
28

> <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>
10  12  8
10  13  8
14  17  8
14  18  8
17  19  8
18  21  8
19  20  8
2  12  8
2  4  8
20  21  8
22  24  8
24  26  8
7  3  3
4  13  8
5  22  8
5  6  8
6  26  8

$$$$