4354817
  -OEChem-05112410222D

 43 44  0     0  0  0  0  0  0999 V2000
    4.6261   -1.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8940   -0.7852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -4.7852    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.7601   -3.2852    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2601    2.2536    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -3.7852    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -3.7852    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    2.9511    1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2601    2.2536    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601    0.7148    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5691    1.3026    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6723    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000    0.9936    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7601   -0.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8479    3.0626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6261   -0.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    3.9762    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4912    4.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4921   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -3.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2242   -2.2852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0902   -3.7852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1588    1.1110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1583    3.4094    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2416    2.6167    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8084    1.5832    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4103    0.8020    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1916    0.4039    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3494    2.6982    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2123    3.5642    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3463    3.4271    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2367   -0.8929    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8382   -0.2026    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6956    4.0410    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7434    5.3516    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8746    4.7204    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3582   -1.1652    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7611   -1.9752    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.7802   -4.3222    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6271   -4.0952    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.4002   -3.2483    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  1 18  1  0  0  0  0
  2 14  2  0  0  0  0
  3  7  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 20  1  0  0  0  0
  6 22  2  0  0  0  0
  7 20  1  0  0  0  0
  8 10  2  0  0  0  0
  8 13  1  0  0  0  0
  9 11  2  0  0  0  0
  9 15  1  0  0  0  0
 10 11  1  0  0  0  0
 10 14  1  0  0  0  0
 11 25  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 28  1  0  0  0  0
 13 29  1  0  0  0  0
 13 30  1  0  0  0  0
 14 16  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
 16 35  1  0  0  0  0
 17 19  2  0  0  0  0
 17 36  1  0  0  0  0
 18 20  2  0  0  0  0
 18 21  1  0  0  0  0
 19 37  1  0  0  0  0
 19 38  1  0  0  0  0
 21 23  2  0  0  0  0
 21 39  1  0  0  0  0
 22 23  1  0  0  0  0
 22 24  1  0  0  0  0
 23 40  1  0  0  0  0
 24 41  1  0  0  0  0
 24 42  1  0  0  0  0
 24 43  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
4354817

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
479

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
6

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAAAB4AAAHgAEAAAADAzhngYztpMcVACpA6ZyZwaCiCklYiAo2CF/bNqOJvrEtZ+HOajkwFPY6ee8UAMOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
1-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridyl)oxy]ethanone

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,5-dimethyl-1-prop-2-enyl-3-pyrrolyl)-2-[(6-methyl-2-nitro-3-pyridinyl)oxy]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(6-methyl-2-nitropyridin-3-yl)oxyethanone

> <PUBCHEM_IUPAC_NAME>
1-(2,5-dimethyl-1-prop-2-enylpyrrol-3-yl)-2-(6-methyl-2-nitropyridin-3-yl)oxyethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,5-dimethyl-1-prop-2-enyl-pyrrol-3-yl)-2-(6-methyl-2-nitro-pyridin-3-yl)oxy-ethanone

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
1-(1-allyl-2,5-dimethyl-pyrrol-3-yl)-2-[(6-methyl-2-nitro-3-pyridyl)oxy]ethanone

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C17H19N3O4/c1-5-8-19-12(3)9-14(13(19)4)15(21)10-24-16-7-6-11(2)18-17(16)20(22)23/h5-7,9H,1,8,10H2,2-4H3

> <PUBCHEM_IUPAC_INCHIKEY>
UIQMPVFCYITWMX-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.1

> <PUBCHEM_EXACT_MASS>
329.13755610

> <PUBCHEM_MOLECULAR_FORMULA>
C17H19N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
329.35

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=NC(=C(C=C1)OCC(=O)C2=C(N(C(=C2)C)CC=C)C)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=NC(=C(C=C1)OCC(=O)C2=C(N(C(=C2)C)CC=C)C)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
329.13755610

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
24

> <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>
10  11  8
18  20  8
18  21  8
21  23  8
22  23  8
5  8  8
5  9  8
6  20  8
6  22  8
8  10  8
9  11  8

$$$$