ContaminantDB: Showing structure for CHEM043405: metabolite M13 of Chlorthalonil

138402813
  -OEChem-10101915033D

22 22  0     0  0  0  0  0  0999 V2000
   -0.0007    2.7522    0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -3.5186    0.0012 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7406    1.1898    0.0419 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.7406    1.1901   -0.0425 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4807    2.5019   -0.8900 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4816    2.5017    0.8903 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7200    0.3619   -0.6355 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9379    1.6264    1.4099 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    0.3617    0.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9365    1.6271   -1.4104 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.4637   -2.3652   -0.0518 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -2.3658    0.0515 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2081    0.3167    0.0181 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2078    0.3172   -0.0176 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0003    1.0144    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2077   -1.0781    0.0178 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2079   -1.0776   -0.0179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0003   -1.7754   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4559   -1.7900   -0.0367 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4557   -1.7905    0.0364 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2381    3.1296   -0.9558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2389    3.1296    0.9551 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  2  0  0  0  0
  3  8  2  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  2  0  0  0  0
  4 10  2  0  0  0  0
  4 14  1  0  0  0  0
  5 21  1  0  0  0  0
  6 22  1  0  0  0  0
 11 19  3  0  0  0  0
 12 20  3  0  0  0  0
 13 15  2  0  0  0  0
 13 16  1  0  0  0  0
 14 15  1  0  0  0  0
 14 17  2  0  0  0  0
 16 18  2  0  0  0  0
 16 20  1  0  0  0  0
 17 18  1  0  0  0  0
 17 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138402813

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.18
10 -0.65
11 -0.56
12 -0.56
13 -0.01
14 -0.01
15 0.18
16 0.07
17 0.07
18 0.18
19 0.48
2 -0.18
20 0.48
21 0.5
22 0.5
3 1.49
4 1.49
5 -0.68
6 -0.68
7 -0.65
8 -0.65
9 -0.65

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
11
1 10 acceptor
1 11 acceptor
1 12 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 3 5 7 8 anion
4 4 6 9 10 anion
6 13 14 15 16 17 18 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <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>
083FDBFD00000001

> <PUBCHEM_MMFF94_ENERGY>
52.4716

> <PUBCHEM_FEATURE_SELFOVERLAP>
55.948

> <PUBCHEM_SHAPE_FINGERPRINT>
10608611 8 18410851066376617984
10967382 1 18122623851342136498
1100329 8 16177347869349459744
11680986 33 18411134731792028403
12553582 1 17977667833282122551
13140716 1 18339365171151361522
13380535 21 18410867559051138564
14178342 30 18341045310834000921
14223421 5 18338234980598466227
14790565 3 17904222656118729869
15442244 35 18339360756040999498
15536298 74 18343017762090931330
16945 1 18122345670626499339
18186145 218 18270124500255070628
193761 8 18410856563935023207
19591789 44 18410578387493267331
20510252 161 18126849523783534769
20905425 154 18412549829280000742
21501502 16 18410579487004804163
21524375 3 18410572889935018027
2334 1 18410577318051646423
23366157 5 18040999544813714046
23402539 116 18125993004162317095
23419403 2 15675383749907228179
23463225 33 18408602556745336290
23526114 1 18410294709261565958
23558518 356 18334296469982098691
23559900 14 18126844903190488950
238 59 17467594176109391349
2748010 2 18410578387509052703
335352 9 18050566244398130134
350125 39 18410300215356833451
7364860 26 18341610382965041350
81228 2 17977952602482431475
9709674 26 18412822465003279359

> <PUBCHEM_SHAPE_MULTIPOLES>
377.85
5.76
3.84
0.84
0
1.16
0
-0.48
0
0
0
0
-0.42
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
771.069

> <PUBCHEM_SHAPE_VOLUME>
218.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043405: metabolite M13 of Chlorthalonil

Structure for CHEM043405: metabolite M13 of Chlorthalonil