ContaminantDB: Showing structure for CHEM043775: Flufenacet-OXA

16212222
  -OEChem-10101915173D

28 28  0     0  0  0  0  0  0999 V2000
   -4.5724    0.1417    0.1061 F   0  0  0  0  0  0  0  0  0  0  0  0
    2.9194    0.6481    0.8011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2641    2.8022   -0.1171 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2966    1.9385   -0.9386 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9752   -0.5541    0.0579 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4874   -1.8946   -0.0922 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4758   -0.3724    0.0705 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3014   -2.2906    1.1329 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3150   -2.0112   -1.3662 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8251    0.5636    0.2571 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1057    0.1312    1.2087 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2297   -0.7024   -1.0557 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4896    0.3046    1.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6138   -0.5289   -1.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2437   -0.0255    0.0947 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3466    1.8499   -0.3364 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6449   -2.5939   -0.1676 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2517   -1.7530    1.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7408   -2.1090    2.0565 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5433   -3.3587    1.0952 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1976   -1.3628   -1.3403 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7251   -1.7292   -2.2450 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607   -3.0405   -1.5097 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5300    0.3883    2.0939 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7524   -1.0904   -1.9514 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9805    0.6959    2.1068 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2011   -0.7844   -1.9206 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0026    3.6655   -0.5026 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 10  2  0  0  0  0
  3 16  1  0  0  0  0
  3 28  1  0  0  0  0
  4 16  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 17  1  0  0  0  0
  7 11  2  0  0  0  0
  7 12  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 16  1  0  0  0  0
 11 13  1  0  0  0  0
 11 24  1  0  0  0  0
 12 14  2  0  0  0  0
 12 25  1  0  0  0  0
 13 15  2  0  0  0  0
 13 26  1  0  0  0  0
 14 15  1  0  0  0  0
 14 27  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
16212222

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
3
6
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.19
10 0.63
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 0.19
16 0.72
2 -0.57
24 0.15
25 0.15
26 0.15
27 0.15
28 0.5
3 -0.65
4 -0.57
5 -0.48
6 0.3
7 0.12

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
3 3 4 16 anion
3 6 8 9 hydrophobe
6 7 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
16

> <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>
00F760FE00000001

> <PUBCHEM_MMFF94_ENERGY>
62.3039

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.524

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18264203784927137572
10980938 120 18413392042180668589
11578080 2 17483911053051242449
12326174 3 18334574650860928282
12346645 6 18342736325457534222
13538477 17 17561355210461721767
14817 1 14688652152681855970
15490181 8 18124036986119777126
15775835 57 18127977605665924469
161256 15 18339645512715316910
16945 1 18335409197139374076
18186145 218 18337111173010590235
19049666 15 17604697864333927381
19786989 88 18188484812847374549
20339313 130 18341056211513446351
20361792 2 18267021643971426830
20559304 39 17632577128238493195
20645476 183 18060139890300515199
20645477 70 18412544310637642695
20871998 22 18125439718170284510
21524375 3 18051127292034583724
2255824 54 18411423899139951942
23419403 2 17606932080725505134
23598291 2 18057903345883500547
2748010 2 18122045521464217372
305870 269 18266177412351525420
3286 77 17895188849372544867
474 4 18338515368964431288
6992083 37 17483699809210405195
7364860 26 18060703883640799566
77492 1 18060415833142985775
81228 2 17543913404101660506

> <PUBCHEM_SHAPE_MULTIPOLES>
299.41
5.31
2.39
1.25
4.55
0.88
-0.02
-0.72
-0.41
-2.98
0.36
0
-0.34
-0.27

> <PUBCHEM_SHAPE_SELFOVERLAP>
622.614

> <PUBCHEM_SHAPE_VOLUME>
170

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043775: Flufenacet-OXA

Structure for CHEM043775: Flufenacet-OXA