ContaminantDB: Showing structure for CHEM058885: Ethanol, 2-((4-methoxy-2-nitrophenyl)amino)-

42394
  -OEChem-09182606423D

27 27  0     0  0  0  0  0  0999 V2000
    3.7877    0.2256   -0.1169 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4130    0.6405   -0.8152 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2357   -3.2047   -0.0047 O   0  5  0  0  0  0  0  0  0  0  0  0
   -1.6578   -2.1004    0.1149 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7667    0.3843    0.1713 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4066   -2.1299    0.0498 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.3566    0.3236    0.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4859    1.6171    0.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3098   -0.9003    0.0379 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3697    1.5144    0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7025   -0.9334   -0.0341 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4287    0.2574   -0.0469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7623    1.4813    0.0127 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9766    1.3443    0.3408 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4668    1.4803   -0.1257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3021    2.2031   -0.6742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1810    2.2060    1.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2748   -0.4767    0.3200 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1042    2.4903    0.1275 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2541   -1.8695   -0.0815 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2643    2.4428    0.0065 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5348    2.2835    0.3977 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2185    0.7445    1.2245 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9350   -0.2049   -0.8484 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020    2.0337    0.8051 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2093    2.0711   -1.0113 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5391    1.2669   -0.1849 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 15  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3  6  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  0  0  0  0
  6  9  1  0  0  0  0
  7  9  2  0  0  0  0
  7 10  1  0  0  0  0
  8 14  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 11  1  0  0  0  0
 10 13  2  0  0  0  0
 10 19  1  0  0  0  0
 11 12  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
M  CHG  2   3  -1   6   1
M  END
> <PUBCHEM_COMPOUND_CID>
42394

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
12
9
4
10
6
8
3
7
2
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 -0.15
12 0.08
13 -0.15
14 0.28
15 0.28
18 0.4
19 0.15
2 -0.68
20 0.15
21 0.15
24 0.4
3 -0.52
4 -0.52
5 -0.87
6 0.91
7 0.1
8 0.37
9 0.13

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 anion
1 4 acceptor
1 5 cation
1 5 donor
6 7 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000A59A00000001

> <PUBCHEM_MMFF94_ENERGY>
62.1085

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18338518530017812136
10980938 120 18265895761418169353
12119455 92 18113612365710151109
13380535 76 18412263925965206238
14251717 144 18339074866154179293
14897335 6 18410573985388879952
14911166 2 18341338829421073332
14993402 34 18409731750860790764
16945 1 18338806615049567584
193761 8 17978793741805260520
204376 136 18409172107952890705
20510252 161 18199757005986684672
20602899 9 15698006257778655222
20645477 56 18409731802806651596
20645477 70 18120930608553170781
20711985 365 18121782995556019382
21499 59 18409727335744933565
21501502 16 18119813762110658764
21524375 3 18341891870351796302
23402539 116 18343293782111198668
23402655 69 18270674265208052213
23526113 38 17775011163262209320
23558518 356 17756704496518303944
23559900 14 18271812350443307748
25 1 18410572838690731677
2748010 2 18339099128171610054
298252 57 18408605868154579010
3071541 37 18263369087818356167
3250762 1 17695901511749438568
33824 294 18336548192865654473
366044 4 18409730659859710024
474229 33 18409732902317928739
528886 8 18411133623785535104
53812653 166 18413669114937350336
58051976 378 18412261714505610837
633830 44 18201165330079576965
69090 78 18410853269779483736
7364860 26 18052821351452820335
81228 2 17832693944041713163
81539 233 18187646843200295335

> <PUBCHEM_SHAPE_MULTIPOLES>
275.25
6.77
2.61
0.63
1.12
2.29
-0.02
-4.64
-0.7
0.32
0.1
0.18
-0.08
-0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
565.872

> <PUBCHEM_SHAPE_VOLUME>
158.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM058885: Ethanol, 2-((4-methoxy-2-nitrophenyl)amino)-

Structure for CHEM058885: Ethanol, 2-((4-methoxy-2-nitrophenyl)amino)-