ContaminantDB: Showing structure for CHEM017430: Dimethenamid-P

13633097
  -OEChem-10091912323D

35 35  0     1  0  0  0  0  0999 V2000
    4.0677   -1.6490   -0.6008 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4213    3.1794   -0.6473 S   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4482   -1.0811   -0.1799 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4767   -2.6581   -0.1814 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2072   -0.6662   -0.0181 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0751   -1.3095    0.1593 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3181    0.7767    0.0561 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2030   -0.4126   -0.3465 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2756   -1.6694    1.6258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4865    1.4542    1.2552 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2609    1.5245   -1.0569 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4062   -1.4267   -0.1775 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5606    2.8093    1.0187 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5782    0.8546    2.6087 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0924    1.1528   -2.4806 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6566   -0.5909   -0.3884 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5304   -0.2881   -0.6464 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0722   -2.2468   -0.4113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2541    0.5335    0.2048 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0707   -0.2000   -1.4123 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1112   -2.3708    1.7324 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5235   -0.7976    2.2349 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3918   -2.1548    2.0526 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6895    3.6038    1.7408 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2859    1.4192    3.2270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3921    0.8885    3.1124 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9401   -0.1764    2.5861 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8652    1.5188   -2.8659 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8939    1.5794   -3.0937 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1175    0.0688   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5795    0.0099   -1.2958 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8619    0.0361    0.4813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5948    0.6462   -0.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4569   -0.8492   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4195   -0.0753   -1.7140 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
  2 11  1  0  0  0  0
  2 13  1  0  0  0  0
  3  8  1  0  0  0  0
  3 17  1  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  7 10  1  0  0  0  0
  7 11  2  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  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 13  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 25  1  0  0  0  0
 14 26  1  0  0  0  0
 14 27  1  0  0  0  0
 15 28  1  0  0  0  0
 15 29  1  0  0  0  0
 15 30  1  0  0  0  0
 16 31  1  0  0  0  0
 16 32  1  0  0  0  0
 17 33  1  0  0  0  0
 17 34  1  0  0  0  0
 17 35  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13633097

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.29
10 -0.18
11 -0.14
12 0.57
13 -0.11
14 0.18
15 0.18
16 0.35
17 0.28
2 -0.08
24 0.15
3 -0.56
4 -0.57
5 -0.42
6 0.3
7 0.06
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
1 4 acceptor
5 2 7 10 11 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
17

> <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>
00D0064900000001

> <PUBCHEM_MMFF94_ENERGY>
61.7741

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14027274068301862370
12716301 132 17535427545057392085
12725867 57 18411409622831969597
13132413 78 18200888274639960025
13134695 92 17704064123149938265
13294875 104 17486209212483262720
14170010 4 18342451591080693707
14181834 199 18129669736685497756
14648413 74 17971477544415738819
14817 1 17033254179208864568
15490181 7 17401786600973704430
15490181 8 17619046769917176895
16945 1 18336277802661516450
17980427 23 15339121230098156283
18410436 195 18273215291733311543
19010151 120 17418099801549923810
20511035 2 17973164220811924839
20600515 1 18265074499326188726
22112679 90 17698205864851171800
23419403 2 17845066529230180672
23526113 38 18187085044451662099
3250762 1 17827933041340104763
5845 1 14135185808682094017
5895379 119 15266247785869016883
7364860 26 18268991062907379373
81228 2 18121519963453961338

> <PUBCHEM_SHAPE_MULTIPOLES>
338.85
4.65
3.23
1.88
2.75
1.8
-0.54
-4.07
1.73
-1.29
-0.07
-0.1
0.88
0.57

> <PUBCHEM_SHAPE_SELFOVERLAP>
663.07

> <PUBCHEM_SHAPE_VOLUME>
208.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM017430: Dimethenamid-P

Structure for CHEM017430: Dimethenamid-P