ContaminantDB: Showing structure for CHEM045043: 2-(2-nitro-4-trifluoromethylphenylamino)ethanol

2799157
  -OEChem-10101916073D

26 26  0     0  0  0  0  0  0999 V2000
    3.9111   -1.6441    0.0709 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.9738    0.2547   -0.9754 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.8609    0.2162    1.1959 F   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9565   -0.5221    0.8441 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1897    3.1624   -0.0162 O   0  5  0  0  0  0  0  0  0  0  0  0
   -2.1201    2.1221   -0.1182 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3132   -0.3571   -0.1697 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8681    2.1098   -0.0643 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.9009   -0.3441   -0.1099 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1931    0.8568   -0.0578 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8861   -0.3718    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0741   -1.5649   -0.2229 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2153   -1.5588   -0.1022 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2005    0.8430    0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1781   -1.5726   -0.0426 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5558   -1.2422   -0.3148 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3761   -0.3873    0.0717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7930    0.5203   -0.3178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9009   -2.1551    0.6849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7982   -2.1652   -1.0973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7214   -2.5185   -0.1396 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7806    1.7621    0.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6949   -2.5284   -0.0373 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1458   -2.1622   -0.3641 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7864   -0.6362   -1.1973 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4494    0.3064    0.8710 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 17  1  0  0  0  0
  3 17  1  0  0  0  0
  4 16  1  0  0  0  0
  4 26  1  0  0  0  0
  5  8  1  0  0  0  0
  6  8  2  0  0  0  0
  7  9  1  0  0  0  0
  7 12  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
  9 13  1  0  0  0  0
 10 14  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 17  1  0  0  0  0
 12 16  1  0  0  0  0
 12 19  1  0  0  0  0
 12 20  1  0  0  0  0
 13 15  2  0  0  0  0
 13 21  1  0  0  0  0
 14 22  1  0  0  0  0
 15 23  1  0  0  0  0
 16 24  1  0  0  0  0
 16 25  1  0  0  0  0
M  CHG  2   5  -1   8   1
M  END
> <PUBCHEM_COMPOUND_CID>
2799157

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
4
2
3
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.34
10 0.13
11 -0.14
12 0.37
13 -0.15
14 -0.15
15 -0.15
16 0.28
17 1.16
18 0.4
2 -0.34
21 0.15
22 0.15
23 0.15
26 0.4
3 -0.34
4 -0.68
5 -0.52
6 -0.52
7 -0.87
8 0.91
9 0.1

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 anion
1 6 acceptor
1 7 cation
1 7 donor
6 9 10 11 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
002AB63500000001

> <PUBCHEM_MMFF94_ENERGY>
50.6796

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.679

> <PUBCHEM_SHAPE_FINGERPRINT>
10130415 120 18261672679095336547
10967382 1 18266738167713529252
11132069 177 18343579659555793179
12032990 46 18410574006742696015
12553582 1 18411131467838799855
13140716 1 18122337145237840362
13380535 21 18054797186769525158
13862211 1 18410568513653896535
14115302 16 17604157020361323015
14252887 29 18201449085668214199
15375462 189 18186513324159087699
15848700 24 18342170115671434103
16945 1 18411132563234561422
18785283 64 17755023330359755189
193761 8 17978790108278719903
19784866 240 16443889571722396770
20510252 161 18342734092348879648
20671657 1 18051978322840603997
20871998 184 18201715111530964773
20871998 22 18343311335832324567
21029758 11 18411694422345313397
21029758 27 18334302002194939765
21267235 1 18409738352072654318
21296965 67 18411414038047592381
21501502 16 18192992617205802538
221490 88 17903357353357937715
23402539 116 18342448257743350407
23419403 2 17973131153811416205
23557571 272 18200887188012851108
23559900 14 18269545045417492434
25610 137 18408322185406467766
2748010 2 18268127877223040484
3071541 12 17978794832969520869
352729 6 17835792002757658111
43471831 8 18262512585593831442
5104073 3 18198331872030944122
5374978 207 18336258016200897258
537710 114 18261960751057288148
68521 5 18409168788133068645
7364860 26 18053100915237779477
81228 2 18265350429409968881
8809292 202 18115027523628566763

> <PUBCHEM_SHAPE_MULTIPOLES>
300.46
7.69
2.37
0.72
2.8
1.93
-0.05
-3.52
-0.72
0.64
0.11
-0.18
-0.03
-0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
627.608

> <PUBCHEM_SHAPE_VOLUME>
171.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM045043: 2-(2-nitro-4-trifluoromethylphenylamino)ethanol

Structure for CHEM045043: 2-(2-nitro-4-trifluoromethylphenylamino)ethanol