ContaminantDB: Showing structure for CHEM042718: Metolachlor CGA 50267

12785745
  -OEChem-10101914413D

32 32  0     1  0  0  0  0  0999 V2000
    2.3612    0.6161   -1.9460 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7383   -1.3106   -0.8134 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7134   -0.0174    0.9280 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382    0.1814    0.3703 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2884   -0.8991   -0.1370 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9223    0.5923    0.4212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.1031    1.4710    0.2928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7382   -2.2873   -0.0807 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5498   -0.6988   -0.6978 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3645    1.6714   -0.2679 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0878    0.5864   -0.7632 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0070    0.5825    1.4851 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3523    2.6523    0.8161 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1184   -3.0075    1.2091 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3985   -0.1327   -0.8166 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7831    1.6362    0.1377 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8469   -0.9048    1.4028 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1229   -2.8656   -0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3480   -2.3013   -0.2106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1261   -1.5345   -1.0860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7957    2.6673   -0.3278 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9359    1.0196    1.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6954    1.1552    2.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2354   -0.4369    1.8173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0700    0.7424   -1.1998 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0551    3.4248    1.1527 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2543    2.4164    1.6956 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2630    3.1010    0.0308 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7302   -2.4867    2.0903 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7095   -4.0229    1.2081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2061   -3.0811    1.3157 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6496    0.1065   -2.7330 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>
12785745

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <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>
1

> <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>
00C3185100000001

> <PUBCHEM_MMFF94_ENERGY>
50.55

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.579

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 12135132746094468297
12524768 44 18128527357026206521
12716758 59 18412261718341349643
14115302 16 17823399664619704507
14181834 199 17326578459735542047
14614273 12 18118101594783306653
15207287 21 17843654829340492106
15490181 7 17911236113915655041
16945 1 18335138743191143729
17357990 137 17749390308772745076
20201158 50 17917419960615073472
20645476 183 17894631443894705475
22802520 49 18131075900314543839
23402539 116 18127381580037176044
23552423 10 17831854660424869547
23557571 272 18266743678409862168
23559900 14 18200587004913063746
2748010 2 18055353793056315218
353137 74 18125158230260893949
57483677 78 18411703145075666983
576247 118 17540560322875762787
7364860 26 17765699240214717251
81228 2 18340488962503380065

> <PUBCHEM_SHAPE_MULTIPOLES>
291.97
4.46
2.72
1.32
1.67
0.99
0.21
-0.46
1
-1.43
-0.99
0.92
0.07
0.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
595.25

> <PUBCHEM_SHAPE_VOLUME>
170.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042718: Metolachlor CGA 50267

Structure for CHEM042718: Metolachlor CGA 50267