ContaminantDB: Showing structure for CHEM043428: metabolite CGA 50720 of S-Metolachlor

28710564
  -OEChem-10101915043D

28 28  0     0  0  0  0  0  0999 V2000
    1.6695    0.9133   -1.3783 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0322    0.3444   -0.5569 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1825   -0.6424    1.3206 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6472   -0.0702    0.5096 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5716   -0.9870    0.2070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7227    0.1164    0.2947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0482   -2.3806    0.3389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2397    1.4057    0.1680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9373   -0.8009   -0.0075 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6054    1.5918   -0.0463 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4541    0.4885   -0.1340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3453   -2.8560   -0.9287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3560    2.6077    0.2576 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6991    0.3257   -0.3092 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0498   -0.0565    0.2645 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3783   -2.4671    1.2020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8735   -3.0714    0.5558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6125   -1.6494   -0.0811 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0228    2.5900   -0.1496 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5174    0.6332   -0.3020 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0183   -2.8120   -1.7919 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0194   -3.8943   -0.8081 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5384   -2.2560   -1.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854   -0.7914    1.1863 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4266    2.4898    1.0137 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0949    2.8292   -0.7138 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9321    3.4900    0.5609 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7410    0.8064   -1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  2  0  0  0  0
  2 15  1  0  0  0  0
  2 28  1  0  0  0  0
  3 15  2  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 24  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  2  0  0  0  0
  7 12  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 10  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
  9 18  1  0  0  0  0
 10 11  2  0  0  0  0
 10 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 25  1  0  0  0  0
 13 26  1  0  0  0  0
 13 27  1  0  0  0  0
 14 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28710564

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
8
1
5
6
7
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.57
10 -0.15
11 -0.15
13 0.14
14 0.63
15 0.72
18 0.15
19 0.15
2 -0.65
20 0.15
24 0.37
28 0.5
3 -0.57
4 -0.55
5 -0.14
6 0.12
7 0.14
8 -0.14
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
1 4 donor
3 2 3 15 anion
6 5 6 8 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
34

> <PUBCHEM_CONFORMER_ID>
01B616A400000004

> <PUBCHEM_MMFF94_ENERGY>
50.2335

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.589

> <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18269834396605088670
11578080 2 17390465849040057212
11680986 33 17978506769744671153
13083527 12 16905213073552115538
13380535 76 18337669703221208819
14144814 61 18260547809922505816
14614273 12 18190739726765953325
15207287 21 17775279469484140326
15669948 3 18337952397826148214
15775835 57 18113340786396060684
15852999 172 18059860536647505398
16945 1 18341901809412514929
193761 8 17763179537700110337
20510252 161 18272373035799061960
20645476 183 17822583796916710639
20871998 184 18341619260393670231
2334 1 17619066570006418875
23402539 116 18271796917581100709
23463225 33 18261670363812564987
23552423 10 17685780524685389837
23557571 272 18129107899640620648
23559900 14 18343863304197746592
23598294 1 18410012156374457098
257057 1 17551216802488731039
2748010 2 18195539099310628103
4175511 318 18040429992899258919
43471831 8 18337388215159422195
465052 167 17971492912352647771
53812654 25 18336538404128797624
589210 1 17764306541318608913
7364860 26 17767401275666693359
77492 1 17894629244966194256
90525 40 18408608054071581023

> <PUBCHEM_SHAPE_MULTIPOLES>
286.1
5.34
2.61
0.91
3.64
0.94
0.06
-0.7
-0.06
-1.26
0.28
0.51
0.13
-0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
593.338

> <PUBCHEM_SHAPE_VOLUME>
162.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043428: metabolite CGA 50720 of S-Metolachlor

Structure for CHEM043428: metabolite CGA 50720 of S-Metolachlor