3421797
  -OEChem-05052407362D

 43 45  0     0  0  0  0  0  0999 V2000
    9.1643   -0.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -1.5580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624   -2.0580    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
   10.0303   -2.0580    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9836    0.2784    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624   -0.0580    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -1.5580    0.0000 N   0  3  0  0  0  0  0  0  0  0  0  0
    5.6527   -0.4647    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4836    1.1444    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5662   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4617    0.9365    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9890    0.1739    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4448   -1.4429    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4323   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0768    2.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5823   -0.7397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4013    0.9829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.2983   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5878   -0.8442    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4067    0.8784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -0.0352    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303   -0.0580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964   -0.5580    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0303    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    1.4420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7624    0.9420    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9225    1.3514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8383   -1.3140    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3159   -2.0493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0512   -1.5718    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6432    2.3102    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8246    2.6244    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5104    1.8058    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6968    0.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.8998    0.4170    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9467   -1.2412    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6534    1.5493    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3356   -1.4106    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0423    1.3800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3834   -0.1000    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.4934    1.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   10.8964    2.0620    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.2993    1.2520    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 18  1  0  0  0  0
  1 22  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 23  1  0  0  0  0
  6 26  2  0  0  0  0
  7 23  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 27  1  0  0  0  0
 12 16  2  0  0  0  0
 12 17  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 18  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 19  1  0  0  0  0
 16 36  1  0  0  0  0
 17 20  2  0  0  0  0
 17 37  1  0  0  0  0
 18 34  1  0  0  0  0
 18 35  1  0  0  0  0
 19 21  2  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
 21 40  1  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
 24 25  2  0  0  0  0
 24 41  1  0  0  0  0
 25 26  1  0  0  0  0
 25 42  1  0  0  0  0
 26 43  1  0  0  0  0
M  CHG  2   3  -1   7   1
M  END
> <PUBCHEM_COMPOUND_CID>
3421797

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
504

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
5

> <PUBCHEM_CACTVS_HBOND_DONOR>
0

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
5

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB7OAAAAAAAAAAAAAAAAAAAAWAAAAA8QAAAAAAAAAAB8AAAHgAEAAAADAzhngY/9pMcVACpA7Z3ZwaCiCk1YiAo2CF/bNqOJvrEtZ+HOajkwFPY6ee8UAMOAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

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

> <PUBCHEM_IUPAC_CAS_NAME>
1-(2,5-dimethyl-1-phenyl-3-pyrrolyl)-2-[(2-nitro-3-pyridinyl)oxy]ethanone

> <PUBCHEM_IUPAC_NAME_MARKUP>
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-nitropyridin-3-yl)oxyethanone

> <PUBCHEM_IUPAC_NAME>
1-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-(2-nitropyridin-3-yl)oxyethanone

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
1-(2,5-dimethyl-1-phenyl-pyrrol-3-yl)-2-(2-nitropyridin-3-yl)oxy-ethanone

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

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C19H17N3O4/c1-13-11-16(14(2)21(13)15-7-4-3-5-8-15)17(23)12-26-18-9-6-10-20-19(18)22(24)25/h3-11H,12H2,1-2H3

> <PUBCHEM_IUPAC_INCHIKEY>
YEFHAJCOBMNTSF-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
3.6

> <PUBCHEM_EXACT_MASS>
351.12190603

> <PUBCHEM_MOLECULAR_FORMULA>
C19H17N3O4

> <PUBCHEM_MOLECULAR_WEIGHT>
351.4

> <PUBCHEM_OPENEYE_CAN_SMILES>
CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)COC3=C(N=CC=C3)[N+](=O)[O-]

> <PUBCHEM_OPENEYE_ISO_SMILES>
CC1=CC(=C(N1C2=CC=CC=C2)C)C(=O)COC3=C(N=CC=C3)[N+](=O)[O-]

> <PUBCHEM_CACTVS_TPSA>
89.9

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
351.12190603

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
26

> <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
12  16  8
12  17  8
16  19  8
17  20  8
19  21  8
20  21  8
22  23  8
22  24  8
24  25  8
25  26  8
5  8  8
5  9  8
6  23  8
6  26  8
8  10  8
9  11  8

$$$$