ContaminantDB: Showing structure for CHEM043413: metabolite M23 of Dimethenamid-P

86290064
  -OEChem-10101915033D

35 35  0     1  0  0  0  0  0999 V2000
    3.2194   -1.5744   -0.1786 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3671   -1.5761    0.6424 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7757    1.9180    0.3032 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0273    3.5108    0.6573 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6141    1.9706    0.0238 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3817    0.1025   -0.4229 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2758   -0.6348   -1.2869 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8863   -0.5089   -0.0318 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6064   -0.8945   -0.5837 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4829    0.1249   -2.5908 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2805   -0.7833    1.3096 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8481   -0.8893   -0.9416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6940    1.3981    0.0574 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5286   -1.3629    1.3740 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4552   -0.4857    2.5056 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8312   -0.7794   -2.4184 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4723    2.3137    0.2508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5794   -1.8494    1.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8256   -1.6106   -1.5062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1583    0.0312   -0.3898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2356   -1.5248   -1.2248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0791   -0.4733   -3.2885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5442    0.3748   -3.0879 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0193    1.0666   -2.4281 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0729   -1.6739    2.2550 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5377    0.5726    2.7732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991   -0.7185    2.3391 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7833   -1.0739    3.3696 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6338    0.2531   -2.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7919   -1.0573   -2.8667 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0755   -1.4376   -2.8558 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3369   -2.3744    2.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2286   -2.4902    0.7262 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0959   -0.9181    1.5821 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7565    4.1545    0.7841 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 14  1  0  0  0  0
  2  9  1  0  0  0  0
  2 18  1  0  0  0  0
  3 13  2  0  0  0  0
  4 17  1  0  0  0  0
  4 35  1  0  0  0  0
  5 17  2  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  7  9  1  0  0  0  0
  7 10  1  0  0  0  0
  7 19  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  2  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 23  1  0  0  0  0
 10 24  1  0  0  0  0
 11 14  2  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 13 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 15 28  1  0  0  0  0
 16 29  1  0  0  0  0
 16 30  1  0  0  0  0
 16 31  1  0  0  0  0
 18 32  1  0  0  0  0
 18 33  1  0  0  0  0
 18 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
86290064

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.08
11 -0.18
12 -0.14
13 0.63
14 -0.11
15 0.18
16 0.18
17 0.72
18 0.28
2 -0.56
25 0.15
3 -0.57
35 0.5
4 -0.65
5 -0.57
6 -0.42
7 0.3
8 0.06
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 4 5 17 anion
5 1 8 11 12 14 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
0524AE9000000003

> <PUBCHEM_MMFF94_ENERGY>
63.6114

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.526

> <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 17821719559645470725
11582403 64 13771025453123842198
12423570 1 17775284962921352542
13538477 17 18044664096187313606
13898156 1 17683236963448105586
14115302 16 17822567192841961959
14617773 55 17606715489524511122
14787075 74 17897725603265636218
14817 1 17836340689124728376
16945 1 18051394460311733556
20645476 183 17615420159867490732
20711985 344 17910367529741254440
22802520 49 17842842118533594758
23419403 2 17680397191243756554
23557571 272 18199472065393449742
2748010 2 18199730523213400196
430814 3 17123963094026107279
576247 118 18342466936434651823
5845 1 17346301679286482689
81228 2 17909239426542946120

> <PUBCHEM_SHAPE_MULTIPOLES>
345.82
4.2
2.67
2.26
0.58
2.5
0.73
-3.36
-0.17
0.89
-1.22
-0.12
-0.56
0.4

> <PUBCHEM_SHAPE_SELFOVERLAP>
694.904

> <PUBCHEM_SHAPE_VOLUME>
204.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043413: metabolite M23 of Dimethenamid-P

Structure for CHEM043413: metabolite M23 of Dimethenamid-P