ContaminantDB: Showing structure for CHEM043404: metabolite M8 of Chlorthalonil

138402811
  -OEChem-10101915033D

25 25  0     0  0  0  0  0  0999 V2000
   -0.3754    2.8233   -0.0060 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1892   -3.4184    0.0270 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.4961    1.4957   -0.0278 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9700    1.0249    0.0293 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1295    2.7890    0.8957 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218    2.3499   -0.9089 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.5375    0.7540    0.6584 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6663    1.9409   -1.3973 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8680    0.1099   -0.6488 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2139    1.4497    1.3935 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0766   -1.7696    1.0536 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0639   -1.7694   -1.2395 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3734   -2.5834    0.0630 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.0405    0.5041   -0.0056 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3661    0.2912    0.0194 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1633   -0.8852    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2243    1.0924    0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2431   -1.0981    0.0274 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0217   -1.6864    0.0188 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -1.4949   -0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4216   -1.9197    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8351    3.4746    0.9606 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6320    2.9067   -0.9839 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5918   -1.5542   -2.1119 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9814   -2.1971   -1.3069 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 19  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 14  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 15  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  0  0  0  0
 11 20  2  0  0  0  0
 12 20  1  0  0  0  0
 12 24  1  0  0  0  0
 12 25  1  0  0  0  0
 13 21  3  0  0  0  0
 14 16  1  0  0  0  0
 14 17  2  0  0  0  0
 15 17  1  0  0  0  0
 15 18  2  0  0  0  0
 16 19  2  0  0  0  0
 16 20  1  0  0  0  0
 18 19  1  0  0  0  0
 18 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
138402811

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
25
1 -0.18
10 -0.65
11 -0.57
12 -0.8
13 -0.56
14 -0.01
15 -0.01
16 0.09
17 0.18
18 0.07
19 0.18
2 -0.18
20 0.54
21 0.48
22 0.5
23 0.5
24 0.37
25 0.37
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>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
12
1 10 acceptor
1 11 acceptor
1 12 donor
1 13 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 14 15 16 17 18 19 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
21

> <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>
083FDBFB00000001

> <PUBCHEM_MMFF94_ENERGY>
64.2113

> <PUBCHEM_FEATURE_SELFOVERLAP>
61.031

> <PUBCHEM_SHAPE_FINGERPRINT>
10411042 1 17330271672302523191
10608611 8 18411133658150372625
10967382 1 18266739082404504163
1100329 8 18339362933473140395
11680986 33 18411981372930481858
12553582 1 18123192303154075171
13140716 1 18410857637777035435
13380535 21 18339092561045054773
14178342 30 18268706280484701929
14223421 5 18267305507055091715
14790565 3 17980222802353542984
15442244 35 18410007693771755794
15536298 74 18343301457407329086
16945 1 18194403286170879803
18186145 218 18340772524596734957
193761 8 18410574019616833971
19591789 44 18338520862390964034
20510252 161 18054793050832336857
20600515 1 18125993876573343778
20691752 17 17676209091028785358
20905425 154 18340210794577510822
21501502 16 18410013264375902675
21524375 3 18410291440743883443
23184049 29 18410008827759192330
2334 1 18338237171095090603
23366157 5 18040715892219785162
23419403 2 15676791154844944611
23463225 33 18408037420516333368
23558518 356 18334295396324592771
23559900 14 18199189486943077366
23566358 2 18340211885298964975
2748010 2 18410296938381208615
335352 9 18122341281201422343
350125 39 18410016575716404195
352729 6 18339924814317529179
7364860 26 18343301470529588324
74978 22 18410857620634056619
7832392 63 18340489967272545370
81228 2 17977394055013023771
9709674 26 18341609317465187479

> <PUBCHEM_SHAPE_MULTIPOLES>
392.56
5.81
3.81
0.93
1.15
0.63
-0.03
-0.39
-0.05
-0.04
0.01
-0.25
-0.24
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
804.137

> <PUBCHEM_SHAPE_VOLUME>
226.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM043404: metabolite M8 of Chlorthalonil

Structure for CHEM043404: metabolite M8 of Chlorthalonil