ContaminantDB: Showing structure for CHEM007972: Dichlorprop methyl ester

90988
  -OEChem-10091916363D

25 25  0     1  0  0  0  0  0999 V2000
    1.6408    2.8196   -0.2951 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    4.7371   -1.5252    0.4485 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5698    0.7966   -0.5250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6216   -0.6020    0.7177 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7196   -0.5497   -1.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5671    0.5203    0.4462 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6784    0.2757   -0.2977 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0656    1.8434    1.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6858   -0.2585   -0.2156 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7874    1.1053   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8120   -1.1050   -0.1947 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0450    0.5479    0.0599 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0693   -1.6624    0.0369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1859   -0.8360    0.1642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7264   -1.3701    0.2301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1739   -0.0889    1.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8342    1.6993    1.7661 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2405    2.4129    1.4410 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4924    2.4644    0.2046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0454   -1.7632   -0.3026 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9166    1.1913    0.1595 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1647   -2.7425    0.1132 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3745   -2.3213   -0.1803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2777   -0.8026   -0.5257 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3944   -1.5762    1.0707 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  9  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  2  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 16  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
 10 12  1  0  0  0  0
 11 13  2  0  0  0  0
 11 20  1  0  0  0  0
 12 14  2  0  0  0  0
 12 21  1  0  0  0  0
 13 14  1  0  0  0  0
 13 22  1  0  0  0  0
 15 23  1  0  0  0  0
 15 24  1  0  0  0  0
 15 25  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
90988

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
55
36
52
39
47
57
34
54
59
50
56
25
16
58
26
32
53
27
13
46
18
3
48
23
29
44
38
2
35
5
14
41
24
37
11
49
10
12
28
17
40
6
15
51
4
45
8
42
9
33
30
22
7
43
21
19
31
20

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 0.18
15 0.28
2 -0.18
20 0.15
21 0.15
22 0.15
3 -0.36
4 -0.43
5 -0.57
6 0.34
7 0.08
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 5 acceptor
6 7 10 11 12 13 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0001636C00000001

> <PUBCHEM_MMFF94_ENERGY>
37.2536

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 15502672493950690422
11806522 49 18408042918264551650
12032990 46 18337391535532865870
12251169 10 18272933808235387495
14178342 30 18127697028088932970
14251717 144 18336265733787570934
14252887 29 18202004283653942214
15375462 189 18058170707951149603
15375462 478 18131349678783836424
15477762 27 18408323310914596590
16945 1 18411138077851120324
18186145 218 17458335360632907853
19050596 39 18272093781525684313
200 152 18342166765871223807
20028762 73 18272928366465488039
20281475 54 18188777124295819034
20559304 39 18342462568669234952
20645477 70 18261668285512630255
20671657 53 18334014981951271692
20871998 22 18198348360162356062
21267235 1 18411990139407554598
21501502 16 18336839614427940568
21501925 9 18410570678343150978
221490 88 18189060956782430962
2255824 54 18338241578032262356
22959321 4 18410012169111646009
23402539 116 18340198605281288154
23557571 272 16415213259944154880
23559900 14 18409724092886356641
26918003 58 18408882936785149867
2748010 2 16753819655729997212
3286 77 18261111889272938964
5104073 3 18412546500469421817
7364860 26 18339926034257169724
76465 3 17895747405574383770
8809292 202 18041566930735519323

> <PUBCHEM_SHAPE_MULTIPOLES>
294.82
8.01
2.28
0.87
2.83
1.35
0.05
-4.93
-1.19
-1.01
-0.09
0.44
0.06
-0.6

> <PUBCHEM_SHAPE_SELFOVERLAP>
587.811

> <PUBCHEM_SHAPE_VOLUME>
177.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007972: Dichlorprop methyl ester

Structure for CHEM007972: Dichlorprop methyl ester