ContaminantDB: Showing structure for CHEM043429: metabolite CGA 50267 of S-Metolachlor

12785744
  -OEChem-10101915043D

32 32  0     1  0  0  0  0  0999 V2000
   -3.6847   -1.1604   -0.3875 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5344    1.1002   -0.5600 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6818    0.2899   -0.2769 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6184   -0.1325   -0.1206 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6623    0.7835    0.1475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7763   -0.1625    0.5793 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9647   -1.5002   -0.2207 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3610    2.2423    0.2648 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9801    0.3549    0.3071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2824   -1.9287   -0.0610 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2901   -1.0011    0.2028 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7768    0.6337    1.8771 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0933   -2.5173   -0.5025 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4631    2.9630   -1.0758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0748    0.0352   -0.1737 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6990   -1.2150    0.8542 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8072    1.2144   -0.6769 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3777    2.4195    0.7135 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0687    2.7046    0.9658 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7765    1.0659    0.5109 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5387   -2.9821   -0.1371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6220    0.3417    2.5098 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8548    0.4695    2.4447 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8667    1.7096    1.6882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3163   -1.3347    0.3272 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5128   -2.9112    0.4277 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865   -2.1386   -1.1539 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3391   -3.3679   -1.0441 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683    2.8686   -1.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2491    4.0288   -0.9477 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7524    2.5596   -1.8043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5269   -1.0580   -0.8798 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  1 32  1  0  0  0  0
  2 15  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  2  0  0  0  0
  6 12  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  9 11  1  0  0  0  0
  9 20  1  0  0  0  0
 10 11  2  0  0  0  0
 10 21  1  0  0  0  0
 11 25  1  0  0  0  0
 12 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 13 28  1  0  0  0  0
 14 29  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12785744

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
17
29
22
3
19
24
10
37
35
36
26
8
23
38
32
27
39
28
33
4
31
7
40
20
21
5
34
18
2
16
11
30
6
12
9
15
25
13
1
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.65
10 -0.15
11 -0.15
13 0.14
15 0.66
17 0.4
2 -0.57
20 0.15
21 0.15
25 0.15
3 -0.87
32 0.5
4 0.1
5 -0.14
6 0.43
7 -0.14
8 0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 14 hydrophobe
1 2 acceptor
1 3 cation
1 3 donor
3 1 2 15 anion
6 4 5 7 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
00C3185000000011

> <PUBCHEM_MMFF94_ENERGY>
50.041

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.578

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18411420570787860114
116883 192 17906168451990977076
14251717 144 18411975854024328015
14648413 74 18115312301002390336
14993402 34 18413394224366965942
15219459 52 18339365265909342230
16945 1 18335717047715945378
17134986 127 17829054547680091644
18186145 218 18272938219309127787
193761 8 17978790435054761590
200 152 17988914553523949991
20511035 2 18056190504626240158
20606313 2 18409725123572901990
20671657 1 18265900340043490460
21130352 189 18334294240930663780
21524375 3 17980208804901754836
21639500 275 18338509854326552589
2334 1 17763185039463454712
23388829 49 18271812276331501032
23402539 116 18270668780460799710
23419403 2 14640712526118212553
2748010 2 18194678173121270308
3060560 45 18342170033919577102
63268167 104 18413390921178302346
7364860 26 18339923834991197644
77492 1 17632576015836487211
81228 2 17613731318713485232

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
5.35
2.73
1.02
3.66
0.75
-0.34
-0.41
0.11
-1.64
0.85
0.43
0.36
-0.37

> <PUBCHEM_SHAPE_SELFOVERLAP>
594.472

> <PUBCHEM_SHAPE_VOLUME>
170.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043429: metabolite CGA 50267 of S-Metolachlor

Structure for CHEM043429: metabolite CGA 50267 of S-Metolachlor