ContaminantDB: Showing structure for CHEM008065: Tolylfluanid

12898
  -OEChem-10091909213D

32 32  0     1  0  0  0  0  0999 V2000
   -0.9663   -2.7830    1.8387 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.5991   -4.4863   -0.4830 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.0881    1.0577   -0.6241 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3686   -1.6770   -0.8920 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.8992   -2.5017    0.1038 F   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4470    0.5883   -0.4003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7174    1.5265   -1.9474 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9860   -0.1770   -0.0989 N   0  0  1  0  0  0  0  0  0  0  0  0
   -1.8025    2.3224    0.5133 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4269    0.1355   -0.0796 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1059    0.2760   -1.2789 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0719    0.2872    1.1369 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1319    0.7323   -0.0445 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6887    3.2738    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0401    2.0330    1.9479 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4679    0.5764   -1.2611 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4338    0.5877    1.1546 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5879    1.0549   -0.0255 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4217   -2.8268    0.1447 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6124    0.1619   -2.2396 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5418    0.1635    2.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9952    4.2634    0.6498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4478    3.3735   -0.7657 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2096    2.9754    0.8391 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    2.9354    2.4344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1220    1.7276    2.4525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7929    1.2504    2.0751 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0003    0.6891   -2.2018 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9401    0.7058    2.1090 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    0.6379    0.8634 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0979    0.6311   -0.8973 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7321    2.1398   -0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 19  1  0  0  0  0
  2 19  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  2  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  8  1  0  0  0  0
  4 19  1  0  0  0  0
  5 19  1  0  0  0  0
  8 10  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
 10 11  2  0  0  0  0
 10 12  1  0  0  0  0
 11 16  1  0  0  0  0
 11 20  1  0  0  0  0
 12 17  2  0  0  0  0
 12 21  1  0  0  0  0
 13 16  2  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 22  1  0  0  0  0
 14 23  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 15 26  1  0  0  0  0
 15 27  1  0  0  0  0
 16 28  1  0  0  0  0
 17 29  1  0  0  0  0
 18 30  1  0  0  0  0
 18 31  1  0  0  0  0
 18 32  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12898

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
11
6
13
3
9
5
2
12
10
4
8
7
14

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
23
1 -0.29
10 0.2
11 -0.15
12 -0.15
13 -0.14
14 0.36
15 0.36
16 -0.15
17 -0.15
18 0.14
19 1.15
2 -0.29
20 0.15
21 0.15
28 0.15
29 0.15
3 1.58
4 -0.14
5 -0.34
6 -0.65
7 -0.65
8 -0.43
9 -0.85

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 10 11 12 13 16 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
19

> <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>
0000326200000001

> <PUBCHEM_MMFF94_ENERGY>
49.1981

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
121448 382 18271800211937184408
13149001 5 17907833430660211461
133893 2 17758109302842128351
13681431 1 17328289252230507518
14787075 74 18058159695697597093
14817 1 15592924986461087127
15309172 13 18335709290720581285
15906896 17 18042402594090544763
16945 1 17488724749153554524
20510252 161 18341048626548233240
20600515 1 17764270188557413865
20645476 183 18259977197578681884
21524375 3 18261386724304166842
23402539 116 18200865257683374213
23419403 2 16044855889458392943
23557571 272 18056201512685728020
23598288 3 18044952400378582126
305870 269 18123191195231977852
5845 1 17766858486073527139
6442390 28 18126595399337724825
7364860 26 17835800794292027333
81228 2 18268719483224134306

> <PUBCHEM_SHAPE_MULTIPOLES>
373.48
4.78
4.35
1.61
3.41
2.11
0.29
-4.62
-0.05
-2.73
0.48
-0.36
0.43
0.36

> <PUBCHEM_SHAPE_SELFOVERLAP>
711.762

> <PUBCHEM_SHAPE_VOLUME>
235.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008065: Tolylfluanid

Structure for CHEM008065: Tolylfluanid