ContaminantDB: Showing structure for CHEM043406: metabolite M5 of Chlorthalonil

19028628
  -OEChem-10101915033D

19 19  0     0  0  0  0  0  0999 V2000
   -0.6366    2.5231   -0.0788 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.8820   -1.6030   -0.0021 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.4103   -3.6394    0.1303 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.4790   -0.1245   -1.0028 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5608    1.6792   -1.1803 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2793    1.0864    0.9103 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6236    1.7504    1.1108 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.9947    0.3456   -0.0333 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3821   -0.0815    0.0383 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3177    0.8179   -0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2427   -1.0263    0.0126 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1342   -1.4534    0.0842 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1781   -1.9258    0.0714 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1092    1.2921   -0.0937 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7727    0.3591    0.0536 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9652   -2.1543    0.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2553    1.4449    2.0061 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3920    2.4126    1.1321 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4128    0.1757   -0.9861 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3 13  1  0  0  0  0
  4 15  1  0  0  0  0
  4 19  1  0  0  0  0
  5 14  2  0  0  0  0
  6 15  2  0  0  0  0
  7 14  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
  8 14  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  2  0  0  0  0
  9 15  1  0  0  0  0
 11 13  2  0  0  0  0
 12 13  1  0  0  0  0
 12 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
19028628

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.18
10 0.18
11 0.18
12 -0.15
13 0.18
14 0.54
15 0.63
16 0.15
17 0.37
18 0.37
19 0.5
2 -0.18
3 -0.18
4 -0.65
5 -0.57
6 -0.57
7 -0.8
8 0.09
9 0.09

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 donor
3 4 6 15 anion
6 8 9 10 11 12 13 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
2

> <PUBCHEM_CONFORMER_ID>
01225A9400000001

> <PUBCHEM_MMFF94_ENERGY>
49.3727

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.504

> <PUBCHEM_SHAPE_FINGERPRINT>
1 1 18410572851301567447
10967382 1 18410293596870252522
11206711 2 18119815707218738517
11680986 33 18408886261084763674
12423570 1 8030387584370416996
13132413 78 17907021668819072316
13140716 1 18410012139068390115
13380535 21 18264222454960173026
13380535 76 18340479088415848594
14817 1 13648760902502579342
16945 1 18265333902302214003
18186145 218 18411422799733423205
193761 8 17185032770035762962
20510252 161 17548985910717929872
20511035 2 18335431200415470270
20645476 183 17897172527125251182
20645477 70 18335133155945321343
21501502 16 18338518646140561470
21524375 3 18341328976249014526
2334 1 18337674246858939923
23388829 49 18195801877804062771
23419403 2 15367761141263944830
23552423 10 18338799983867852471
23559900 14 18198358441105279980
241688 4 17328304645356425346
2748010 2 18336837492708750095
3071541 236 18048301538234223914
7364860 26 18270116786472876786
81228 2 17689718979298923419

> <PUBCHEM_SHAPE_MULTIPOLES>
291.71
4.42
3.31
0.83
2.23
1.45
-0.02
-0.76
-0.05
-1.83
0.09
-0.01
-0.26
-0.2

> <PUBCHEM_SHAPE_SELFOVERLAP>
595.389

> <PUBCHEM_SHAPE_VOLUME>
171.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043406: metabolite M5 of Chlorthalonil

Structure for CHEM043406: metabolite M5 of Chlorthalonil