ContaminantDB: Showing structure for CHEM060890: 6-Methyl-2-nitro-3-[(3-nitro-2-pyridyl)oxy]pyridine

2800217
  -OEChem-09192615513D

28 29  0     0  0  0  0  0  0999 V2000
   -0.3223   -0.5803    0.4204 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7882   -2.5059   -0.3374 O   0  5  0  0  0  0  0  0  0  0  0  0
    2.9423   -2.5933   -0.7510 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0838   -0.0856    1.9063 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.0096   -0.7290    2.2264 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2611   -0.0094   -0.0595 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9735    0.2577   -1.6312 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.9185   -1.9772   -0.3877 N   0  3  0  0  0  0  0  0  0  0  0  0
   -2.9113   -0.2561    1.4927 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.9036    0.0525    0.3831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0464   -0.6010   -0.0120 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3106    1.2905    0.3084 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9761    1.3799    0.7545 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2084    2.0230    0.7191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3210   -0.0646   -0.3651 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5955    0.0964    0.1543 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6488    1.9488    0.2582 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5764    0.6220   -0.6792 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2574    0.9658   -1.9882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    0.7659   -2.4119 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0983    1.9287    1.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2925    3.0651    1.0082 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9347    2.3067    1.2523 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4189    1.2491   -0.0830 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6309    2.7953   -0.4357 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5982    0.7776   -0.3436 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0055    1.3773   -2.6561 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6531    1.0180   -3.4236 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 15  1  0  0  0  0
  2  8  1  0  0  0  0
  3  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  9  2  0  0  0  0
  6 11  1  0  0  0  0
  6 12  2  0  0  0  0
  7 15  1  0  0  0  0
  7 20  2  0  0  0  0
  8 11  1  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 13  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 13 14  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 16  2  0  0  0  0
 16 18  1  0  0  0  0
 17 23  1  0  0  0  0
 17 24  1  0  0  0  0
 17 25  1  0  0  0  0
 18 19  2  0  0  0  0
 18 26  1  0  0  0  0
 19 20  1  0  0  0  0
 19 27  1  0  0  0  0
 20 28  1  0  0  0  0
M  CHG  4   2  -1   4  -1   8   1   9   1
M  END
> <PUBCHEM_COMPOUND_CID>
2800217

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
8
3
4
2
5
6

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.17
10 0.08
11 0.44
12 0.17
13 -0.15
14 -0.15
15 0.39
16 0.13
17 0.14
18 -0.15
19 -0.15
2 -0.52
20 0.16
21 0.15
22 0.15
26 0.15
27 0.15
28 0.15
3 -0.52
4 -0.52
5 -0.52
6 -0.62
7 -0.62
8 0.91
9 0.91

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 1 acceptor
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
1 4 anion
1 5 acceptor
1 6 acceptor
1 7 acceptor
6 6 10 11 12 13 14 rings
6 7 15 16 18 19 20 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <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_CONFORMER_ID>
002ABA5900000001

> <PUBCHEM_MMFF94_ENERGY>
73.0903

> <PUBCHEM_FEATURE_SELFOVERLAP>
56.108

> <PUBCHEM_SHAPE_FINGERPRINT>
11640471 11 17203613700411603737
12236239 1 17203608181383720945
12553582 1 17913496731587726190
12788726 201 16558459894580879783
13009979 54 16773509954420216894
13538477 17 16271922692846374395
13583140 156 18059863900266027937
13764800 53 17458896072697709325
15219456 202 18259983760225270026
15309172 13 18339360884921576048
16752209 62 15410886358580642717
16945 1 18272082799394671360
1813 80 17343517600488012302
18186145 218 18272372027030217276
18219364 16 18338513157130029344
18915476 22 18410012109198602502
19049666 15 17969779674987042265
19784866 34 18130221679123445464
19862831 5 17203315762667128253
20645476 183 17346310531773301365
20645477 70 18339913831959494558
21639500 275 18272078418359152952
21756936 100 17417260955956019176
22112679 90 16773790355591215090
22802520 49 18116989983921265644
23175994 123 18050571742188806150
23402539 116 17168697678385808579
23419403 2 18261968331542917406
23493267 7 17603851304768567952
23526113 38 17828476977473273907
23557571 272 17458355125523719564
23559900 14 17096366133674129718
23598291 2 17346041064965870348
238 59 18122591016338141365
25 1 18341885325280748604
350125 39 17836646701318328848
474 4 17630591534993566680
6049 1 18041570134880712031
633830 44 17774171231037115624
7615 1 17203034201885666299
77492 1 17203604865647869399
81228 2 16950291676518373761
8272917 22 18130235856657164203
88987 49 16298663880775207375

> <PUBCHEM_SHAPE_MULTIPOLES>
362.32
7.33
2.07
1.82
1.35
1.11
-0.04
-2.78
-0.55
2.45
0.44
-2.52
-0.11
1.76

> <PUBCHEM_SHAPE_SELFOVERLAP>
788.119

> <PUBCHEM_SHAPE_VOLUME>
194.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM060890: 6-Methyl-2-nitro-3-[(3-nitro-2-pyridyl)oxy]pyridine

Structure for CHEM060890: 6-Methyl-2-nitro-3-[(3-nitro-2-pyridyl)oxy]pyridine