ContaminantDB: Showing structure for CHEM008189: Ethofumesate, 2-Keto

590774
  -OEChem-10091916383D

29 30  0     0  0  0  0  0  0999 V2000
    3.3763    0.6146   -0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8736   -1.2249    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6067   -0.8309    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4078    0.4945    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1603    1.2803   -1.2691 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1601    1.2805    1.2688 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0177    1.0409    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9239    0.0383    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4901   -1.2239    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2429    0.1193    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0124    1.8972   -1.2650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0115    1.8992    1.2638 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4517    0.1954    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7220   -2.3735    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2497   -0.9516   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6661   -2.2288    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0309   -0.0266    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1051    2.5081   -1.3321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0636    1.2794   -2.1698 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8750    2.5731   -1.2867 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8742    2.5750    1.2852 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0618    1.2829    2.1697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1042    2.5104    1.3293 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8417    1.2051    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1770   -3.3576    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2968   -3.1140   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7230    0.8180    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1769   -0.6287    0.8990 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1771   -0.6288   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  2  0  0  0  0
  1  6  2  0  0  0  0
  1 17  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3 15  1  0  0  0  0
  4 10  2  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  8  9  2  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
 11 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 12 21  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 13 15  2  0  0  0  0
 13 24  1  0  0  0  0
 14 16  2  0  0  0  0
 14 25  1  0  0  0  0
 15 16  1  0  0  0  0
 16 26  1  0  0  0  0
 17 27  1  0  0  0  0
 17 28  1  0  0  0  0
 17 29  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
590774

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
14
3
15
13
4
5
11
2
6
12
16
8
7
10
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 1.38
10 0.66
13 -0.15
14 -0.15
15 0.08
16 -0.15
17 0.11
2 -0.23
24 0.15
25 0.15
26 0.15
3 -0.27
4 -0.57
5 -0.65
6 -0.65
7 0.2
8 -0.14
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
3 7 11 12 hydrophobe
5 2 7 8 9 10 rings
6 8 9 13 14 15 16 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>
000903B600000001

> <PUBCHEM_MMFF94_ENERGY>
43.7958

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.56

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18264203604417107405
11132069 177 18410291440738439785
12173636 292 18272652307736929405
12251169 10 18040713667189401030
12403259 415 18411130325562173760
12403814 3 18113335315045536629
13140716 1 18122068868742940723
13380535 76 18410857654951889326
13583140 156 16443337680935040053
13764800 53 18337397135558257994
14614273 12 18261952951597125653
15042514 8 18265055919044854979
15309172 13 18335148582739607929
15536298 74 18270402689909250230
15775835 57 18408044000485378090
16945 1 18338516464281201383
17802600 8 18410288116813801196
17846911 113 18412539933538103057
18186145 218 18269281175089735094
20449540 30 18341047398757721013
20510252 161 18269838773250311114
20645477 56 18340204189360972944
21501502 16 18197497316523980059
21524375 3 18410576167264311082
2334 1 18410573946507424935
23402539 116 18343294894454734054
23419403 2 16611051931685175838
23557571 272 18199198453990616782
23559900 14 18201156646346456368
2748010 2 18264492784602336783
350125 39 18266181630019777763
474 4 18187372012421986008
58051976 378 18341048536406719847
69090 78 18341889710099628910
7364860 26 18198342853819486838
81228 2 17906441478761871570

> <PUBCHEM_SHAPE_MULTIPOLES>
324.35
7.34
2.23
0.94
5.5
0.68
0
-2.51
0
-0.67
0
0.05
-0.57
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
685.574

> <PUBCHEM_SHAPE_VOLUME>
186.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008189: Ethofumesate, 2-Keto

Structure for CHEM008189: Ethofumesate, 2-Keto