4805855
  -OEChem-05211322432D

 47 50  0     0  0  0  0  0  0999 V2000
    4.5274   -0.1454    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.3991   -3.0060    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.6654    0.6348    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.2645    3.9559    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   12.2880    2.5586    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.6201    1.0582    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.0321   -1.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.0292    1.8649    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.3728    2.9618    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.0274   -1.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.3364   -0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0274   -1.6843    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0547   -1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7183   -0.7332    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3148    0.1060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5700    1.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3518   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7123   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7328   -2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.5661    2.3709    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6139    2.6762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.3374   -0.1057    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3424   -2.4690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7029   -0.5010    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.3812    0.7862    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3219   -2.2603    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -1.2696    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3012    3.6261    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.0864   -3.9559    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3388   -0.5136    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.9290    0.0220    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5365    0.0909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5139   -3.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4487   -1.5171    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5408   -3.0564    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5182    0.0909    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.0187    0.2832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.8842    0.4237    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7437    1.2892    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9088   -2.7226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3940   -1.1384    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8901    3.8199    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.1073    4.2150    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.7123    3.4322    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4975   -3.7620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8926   -4.5448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6753   -4.1497    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 14  1  0  0  0  0
  2 19  1  0  0  0  0
  2 29  1  0  0  0  0
  3 22  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 13  1  0  0  0  0
  7 22  1  0  0  0  0
  7 34  1  0  0  0  0
  8 21  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  2  0  0  0  0
 11 17  2  0  0  0  0
 12 14  1  0  0  0  0
 12 23  2  0  0  0  0
 13 17  1  0  0  0  0
 13 19  2  0  0  0  0
 14 24  2  0  0  0  0
 15 22  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 16 20  2  0  0  0  0
 16 25  1  0  0  0  0
 17 32  1  0  0  0  0
 18 19  1  0  0  0  0
 18 33  1  0  0  0  0
 20 21  1  0  0  0  0
 21 28  1  0  0  0  0
 23 26  1  0  0  0  0
 23 35  1  0  0  0  0
 24 27  1  0  0  0  0
 24 36  1  0  0  0  0
 25 37  1  0  0  0  0
 25 38  1  0  0  0  0
 25 39  1  0  0  0  0
 26 27  2  0  0  0  0
 26 40  1  0  0  0  0
 27 41  1  0  0  0  0
 28 42  1  0  0  0  0
 28 43  1  0  0  0  0
 28 44  1  0  0  0  0
 29 45  1  0  0  0  0
 29 46  1  0  0  0  0
 29 47  1  0  0  0  0
M  CHG  2   4  -1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
4805855

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
629

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
6

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
4

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7uAAAAAAAAAAAAAAAAAAAAWJAAAAwYAAAAAAAAEgB/gAAHgAcAAAADAzBngYyxtLYRECrA6VyVwCSDAAlsgA42CG/fNoOZjrE9fuXvajm3JnY6cfa/f/eiQABAgAIEAASAAIEABAgAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-N-(2-methoxydibenzofuran-3-yl)acetamide

> <PUBCHEM_IUPAC_CAS_NAME>
2-(3,5-dimethyl-4-nitro-1-pyrazolyl)-N-(2-methoxy-3-dibenzofuranyl)acetamide

> <PUBCHEM_IUPAC_NAME>
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-(2-methoxydibenzofuran-3-yl)acetamide

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-N-(2-methoxydibenzofuran-3-yl)ethanamide

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
2-(3,5-dimethyl-4-nitro-pyrazol-1-yl)-N-(2-methoxydibenzofuran-3-yl)acetamide

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C20H18N4O5/c1-11-20(24(26)27)12(2)23(22-11)10-19(25)21-15-9-17-14(8-18(15)28-3)13-6-4-5-7-16(13)29-17/h4-9H,10H2,1-3H3,(H,21,25)

> <PUBCHEM_IUPAC_INCHIKEY>
WXYTYTAPHWXZMZ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
394.12772

> <PUBCHEM_MOLECULAR_FORMULA>
C20H18N4O5

> <PUBCHEM_MOLECULAR_WEIGHT>
394.38072

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=C(C(=NN1CC(=O)NC2=C(C=C3C4=CC=CC=C4OC3=C2)OC)C)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=C(C(=NN1CC(=O)NC2=C(C=C3C4=CC=CC=C4OC3=C2)OC)C)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
115

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
394.12772

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
29

> <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>
3

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
1  11  8
1  14  8
10  11  8
10  12  8
10  18  8
11  17  8
12  14  8
12  23  8
13  17  8
13  19  8
14  24  8
16  20  8
18  19  8
20  21  8
23  26  8
24  27  8
26  27  8
6  16  8
6  8  8
8  21  8

$$$$