ContaminantDB: Showing structure for CHEM007970: Chlorfenprop-methyl

26693
  -OEChem-10091916363D

24 24  0     1  0  0  0  0  0999 V2000
    1.3646    2.2273   -0.6288 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -5.1819   -0.3056   -0.5265 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    3.1728   -1.1877   -0.1173 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8667    1.0099   -0.0486 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6602    0.0317    0.8090 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8095   -0.0529    0.4721 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5177    0.4620   -0.3830 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6096    1.0659    0.6391 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3307   -1.2481    0.0031 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9862    0.1656   -0.1515 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9673    0.9875    0.3290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6884   -1.3266   -0.3072 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5068   -0.2087   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5259   -1.6202    0.0550 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9811   -0.9533    1.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8119    0.7013    1.6669 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2121   -0.0161   -1.3197 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2055    2.0001    1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7008   -2.1232   -0.1293 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5935    1.8659    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0947   -2.2651   -0.6755 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5348   -2.7133    0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9208   -1.2575    1.0088 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1441   -1.2713   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3 10  1  0  0  0  0
  3 14  1  0  0  0  0
  4 10  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 17  1  0  0  0  0
  8 11  1  0  0  0  0
  8 18  1  0  0  0  0
  9 12  2  0  0  0  0
  9 19  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 13  1  0  0  0  0
 12 21  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
26693

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
6
24
13
16
22
23
19
3
8
21
12
10
20
9
15
5
11
7
17
18
2
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
18
1 -0.29
10 0.66
11 -0.15
12 -0.15
13 0.18
14 0.28
18 0.15
19 0.15
2 -0.18
20 0.15
21 0.15
3 -0.43
4 -0.57
5 0.14
6 -0.14
7 0.35
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 4 acceptor
6 6 8 9 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000684500000001

> <PUBCHEM_MMFF94_ENERGY>
29.3591

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 18201434757889150479
10465860 250 17346594141000605002
11031198 65 15430026660674632642
12670543 26 18340193121562508981
13571099 22 18410013247275005376
13690532 89 18411136918183570083
14115302 16 18272372018202574599
14144814 61 18410298012175585352
14250199 8 18188214332939904165
14993402 34 18260265235418291003
15442244 35 18410859815620996160
15477762 27 18409450327523596140
15536298 74 18413107269043432720
17834072 8 18334011653446615071
18186145 218 17603856853992427447
200 152 18202560679196645223
20279233 1 16200437978726165367
204376 136 11599709684786469516
20645477 70 18411419488551443446
21119208 17 18334292080741228181
21267235 1 18411991234228569706
22485316 2 18131066077798203847
22854114 59 11455889156925816602
23402539 116 18131063797650760621
23402655 69 18335421278877337013
23463225 33 18411704253351458622
23557571 272 15554184604842532521
23559900 14 18271802471348360816
5104073 3 18413111658056989411
559249 180 18267581299753503802
58051976 100 18339082708527319151
69090 78 18342455954461608855
7364860 26 18269835479237553512
74978 22 18260835950498542778
76465 3 17489010652568536935
81228 2 15337465343795300123
93112 12 18337112366336128911
9709674 26 18337114591277459434
9971528 1 18334292076562695332

> <PUBCHEM_SHAPE_MULTIPOLES>
280.11
9.01
1.75
0.79
0.08
0.35
-0.03
-2.73
1.31
-1.16
0.22
0.15
0.1
-0.47

> <PUBCHEM_SHAPE_SELFOVERLAP>
554.826

> <PUBCHEM_SHAPE_VOLUME>
168.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007970: Chlorfenprop-methyl

Structure for CHEM007970: Chlorfenprop-methyl