ContaminantDB: Showing structure for CHEM043426: metabolite CGA 368208 of S-Metolachlor

71312480
  -OEChem-10101915043D

32 32  0     0  0  0  0  0  0999 V2000
    3.8144    0.0343   -0.0288 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.2296   -0.7284    1.2573 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7423    1.1068   -0.8360 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7297   -1.1875   -0.8107 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2333    0.0133    1.3624 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0591    0.4388   -0.3260 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3454   -0.0808   -0.1439 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3938    0.7645    0.2194 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5793   -1.4438   -0.3255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    2.2290    0.4216 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6762    0.2466    0.4010 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8617   -1.9617   -0.1440 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9101   -1.1165    0.2192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1161    0.0992    0.3597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2890    0.9045   -0.1536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4768   -2.3747   -0.7145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6772    3.0563   -0.7575 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7142    2.5425    1.3257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1290    2.4769    0.6297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0330    1.3497   -0.7797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5027    0.8928    0.6851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0593   -3.0218   -0.2794 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9085   -1.5197    0.3613 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1455    1.1472   -1.2117 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3674    1.8287    0.4256 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232   -1.9162   -1.4203 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0629   -2.7258    0.1695 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8787   -3.2574   -1.2260 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1514    2.7862   -1.6795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5083    4.1214   -0.5694 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7494    2.9099   -0.9252 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9073    1.9600   -0.3698 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  2  0  0  0  0
  1  5  2  0  0  0  0
  1 15  1  0  0  0  0
  2 14  2  0  0  0  0
  3 32  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  2  0  0  0  0
  8 10  1  0  0  0  0
  8 11  2  0  0  0  0
  9 12  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 11 13  1  0  0  0  0
 11 21  1  0  0  0  0
 12 13  2  0  0  0  0
 12 22  1  0  0  0  0
 13 23  1  0  0  0  0
 14 15  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
 16 26  1  0  0  0  0
 16 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 17 30  1  0  0  0  0
 17 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
71312480

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
9
32
17
34
38
29
35
6
44
15
37
30
43
1
42
39
13
19
40
11
21
23
25
31
20
36
27
33
28
5
24
18
14
4
16
12
2
7
26
3
41
10
8
22

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 1.38
10 0.14
11 -0.15
12 -0.15
13 -0.15
14 0.57
15 0.17
16 0.14
2 -0.57
20 0.37
21 0.15
22 0.15
23 0.15
3 -0.68
32 0.5
4 -0.65
5 -0.65
6 -0.55
7 0.12
8 -0.14
9 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
8
1 17 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
4 1 3 4 5 anion
6 7 8 9 11 12 13 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>
3

> <PUBCHEM_CONFORMER_ID>
0440246000000009

> <PUBCHEM_MMFF94_ENERGY>
50.0452

> <PUBCHEM_FEATURE_SELFOVERLAP>
40.65

> <PUBCHEM_SHAPE_FINGERPRINT>
10922523 26 18202286887884967246
11132069 177 18343865532768782659
12173636 292 18340480088815986381
12186901 62 18413112736088570093
12236239 1 18040152945865031447
13581323 91 18341614845050966182
14251751 93 18337953393926056642
14614273 12 18340491063175047037
15042514 8 18340208621609713831
15653759 3 17917991706587547304
16752209 62 18339623591165366719
16945 1 18411130321551692323
1741750 31 18269269058750071057
17804303 29 18272374221346704603
17834072 32 18192431866365690901
18186145 218 17988371368909668054
19422 9 18187081733068351786
200 152 17895186753512575523
20510252 161 18272371962283772873
20645477 56 18273210924105149072
20645477 70 16630531700738955894
21029758 27 18264495168778437403
22094290 60 18411423929119833221
2297311 6 18200046138869140748
2306618 200 18273220781213446697
23175994 123 16486986119109084680
23402539 116 18272927267675468263
23557571 272 18201732742651705356
23559900 14 18058171627332776502
23598291 2 18040991809350695834
2748010 2 17979084786680769573
2838139 119 16734646608430797189
4214541 1 18412267207773959524
43471831 8 18409164377144178979
474 4 17243023616478183804
559249 180 18264485079921845442
573450 72 18261380127487491280
58051976 100 18343025531465003134
6049 1 17988915708553836832
633830 44 17241057504908576290
81228 2 17626358471024364463
9709674 26 18271533078009607038

> <PUBCHEM_SHAPE_MULTIPOLES>
325.24
8.32
2.56
0.93
8.74
0.9
0.11
0.79
0.13
-2.76
-0.69
0.51
0.02
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
655.46

> <PUBCHEM_SHAPE_VOLUME>
190.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043426: metabolite CGA 368208 of S-Metolachlor

Structure for CHEM043426: metabolite CGA 368208 of S-Metolachlor