ContaminantDB: Showing structure for CHEM042561: metolachlor-morpholinon

179957
  -OEChem-10101914353D

36 37  0     1  0  0  0  0  0999 V2000
    3.4715   -0.5119   -0.1718 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8110    0.6043   -2.2105 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7248   -0.1090    0.0302 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.4942   -0.6425    1.1858 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.7129   -0.2398    0.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9709   -0.2452    1.1265 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3685    0.3003   -1.1529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5099    0.8511    0.3681 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9604   -0.1736    2.5490 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8824    0.3744   -1.0928 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2984   -1.4566   -0.3152 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9089    2.1680    0.7397 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8990    0.7246    0.3660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6876   -1.5830   -0.3176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4684   -2.6432   -0.6845 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4879   -0.4925    0.0232 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7108    3.0746   -0.4709 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4332   -1.7340    1.1207 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1282    0.8125    1.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5512   -0.8375    1.8424 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120   -0.6673    3.3575 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0788    0.9041    2.6907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0954   -0.4267    2.6831 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2731    0.1215   -2.0841 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1770    1.4073   -0.8732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5617    2.6758    1.4617 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0477    2.0608    1.2525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5356    1.5659    0.6270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1617   -2.5251   -0.5801 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0508   -3.3608   -1.2740 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3908   -2.3704   -1.3043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1212   -3.1594    0.2156 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5694   -0.5910    0.0215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0317    2.6871   -1.1681 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3643    4.0601   -0.1419 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6479    3.2161   -1.0200 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  4 18  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  2  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 17  1  0  0  0  0
 12 26  1  0  0  0  0
 12 27  1  0  0  0  0
 13 16  1  0  0  0  0
 13 28  1  0  0  0  0
 14 16  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 16 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
 17 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
179957

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
5
1
6
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.56
10 0.34
11 -0.14
12 0.14
13 -0.15
14 -0.15
15 0.14
16 -0.15
2 -0.57
28 0.15
29 0.15
3 -0.48
33 0.15
4 0.3
5 0.12
6 0.28
7 0.57
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 17 hydrophobe
1 2 acceptor
6 1 3 4 6 7 10 rings
6 5 8 11 13 14 16 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
0002BEF500000004

> <PUBCHEM_MMFF94_ENERGY>
70.5876

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17536550266435449421
12236239 1 18040716969581421194
12423570 1 16404524104309357468
13538477 17 18260828249785997131
13583140 156 17628036111494331090
13898156 1 18260829284709234360
14614273 12 18196656194460823213
14817 1 14067695117852579976
15219456 202 16988841704617047578
15375462 175 18343018852664387251
15375462 478 18040434352222498713
15852999 172 17545008547763955773
1601671 61 18340213986498250089
16945 1 18335695005648370202
18175812 5 17275100660725537141
19765921 60 17463144770031376876
19868273 325 18411416241365828241
20233049 118 18334568054018002101
20511035 2 17199662210276947087
20600515 1 18201155550465294177
22112679 90 18408893953112493901
22344851 341 17401777813702569409
23236772 104 17967257476817245088
23402539 116 18201433683883277463
23419403 2 15821484879627348831
23493267 7 18114469959547797267
23557571 272 18130793407921317960
23559900 14 18059582356532910646
2748010 2 18199172061811727785
350125 39 17549558309810554705
474 4 17533787275883605932
63268167 104 17313107475094723804
7364860 26 17696188484526634073
77492 1 18040716973892251754
81228 2 18271541818172699457
9981440 41 17252036429223784980

> <PUBCHEM_SHAPE_MULTIPOLES>
333.13
4.64
2.36
1.64
0.57
0.9
0.41
-0.88
0.07
-1.43
-0.48
1.23
0.11
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
695.256

> <PUBCHEM_SHAPE_VOLUME>
188.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM042561: metolachlor-morpholinon

Structure for CHEM042561: metolachlor-morpholinon