ContaminantDB: Showing structure for CHEM058883: Ethanol, 2-(4-amino-3-nitrophenoxy)-

148519
  -OEChem-09182606403D

24 24  0     0  0  0  0  0  0999 V2000
    2.1371   -0.2601    0.2997 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.8350   -1.0033    0.4179 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2850   -2.4367   -0.0251 O   0  5  0  0  0  0  0  0  0  0  0  0
   -3.7473   -0.8037   -0.1444 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -1.2160   -0.0529 N   0  3  0  0  0  0  0  0  0  0  0  0
   -3.0925    1.5960   -0.1073 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.8554    0.1872    0.2001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5113   -0.2650    0.0223 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7711    1.1053   -0.0042 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1981   -0.7241    0.1245 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5954    1.5575    0.1735 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1575    0.5624   -0.2641 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7178    2.0165    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3101   -0.3158   -0.7113 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0407   -1.7849    0.1477 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3833    2.3000    0.2575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7996    1.1111   -1.1440 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4973    1.2670    0.5035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066    3.0870    0.0577 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1092    0.2740   -1.1696 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9696   -1.0719   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2474    2.5960   -0.1236 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8894    0.9805   -0.1641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1577   -0.3337    1.0449 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1 12  1  0  0  0  0
  2 14  1  0  0  0  0
  2 24  1  0  0  0  0
  3  5  1  0  0  0  0
  4  5  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 22  1  0  0  0  0
  6 23  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  2  0  0  0  0
  8 10  1  0  0  0  0
  9 13  1  0  0  0  0
 10 15  1  0  0  0  0
 11 13  2  0  0  0  0
 11 16  1  0  0  0  0
 12 14  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
 13 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  CHG  2   3  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
148519

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.36
10 -0.15
11 -0.15
12 0.28
13 -0.15
14 0.28
15 0.15
16 0.15
19 0.15
2 -0.68
22 0.4
23 0.4
24 0.4
3 -0.52
4 -0.52
5 0.91
6 -0.9
7 0.08
8 0.13
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
9
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 anion
1 4 acceptor
1 6 cation
1 6 donor
6 7 8 9 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0002442700000001

> <PUBCHEM_MMFF94_ENERGY>
59.8241

> <PUBCHEM_FEATURE_SELFOVERLAP>
45.756

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18261105245264753586
11132069 177 18411134714992155768
11769659 78 18409729594997840972
12032990 46 18339645641110720010
13024252 1 16588033385391302369
13296908 3 18342735247747913904
14911166 2 18338789036107407253
16945 1 18338507556624687065
17804303 29 18342740727778102001
18186145 218 15430042071655704284
1986462 14 18410577262644073332
20871998 184 18202566176443593573
20871998 22 18123750013447543769
20871999 31 18334855017588455157
22213442 358 18340770463144425076
23402539 116 18272080570459762277
23557571 272 18202015304439478956
23559900 14 18342453708868874808
2748010 2 18267853059714611921
3312278 4 18411420579282719320
559249 180 18116707422803275090
573450 72 18261382301067990618
6333449 129 18341613685452117573
7364860 26 18054509381069731112
8809292 202 18263084464768111995
9709674 26 18340775858103812694

> <PUBCHEM_SHAPE_MULTIPOLES>
254.67
7.16
1.96
0.65
7.27
0.07
0.02
2.52
0.64
-1.67
-0.03
0.26
-0.01
-0.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
527.471

> <PUBCHEM_SHAPE_VOLUME>
145.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM058883: Ethanol, 2-(4-amino-3-nitrophenoxy)-

Structure for CHEM058883: Ethanol, 2-(4-amino-3-nitrophenoxy)-