ContaminantDB: Showing structure for CHEM008408: Trichlorosyringol

17344
  -OEChem-10091916413D

21 21  0     0  0  0  0  0  0999 V2000
    2.8830    1.4786    0.0261 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5565    2.0521   -0.0828 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.3350    3.3591   -0.2050 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.5123   -0.8737    0.2491 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2166   -1.3726    0.3430 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2925   -2.4653    0.4469 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2742   -0.3019    0.1946 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1281   -0.5553    0.2418 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1473   -1.1177    0.2954 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2766    0.8231    0.0874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1257    1.0764    0.0401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1496    1.6390   -0.0135 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8218   -1.8397   -0.7518 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7412   -1.9021   -0.8715 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5880   -2.8630    0.5576 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2348   -1.6967   -1.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8799   -1.7309   -1.0080 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6735   -2.8488   -0.3572 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6346   -2.4854   -0.6319 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0232   -1.1022   -1.5629 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0122   -2.5640   -1.3495 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 12  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  5  8  1  0  0  0  0
  5 14  1  0  0  0  0
  6  9  1  0  0  0  0
  6 15  1  0  0  0  0
  7  9  2  0  0  0  0
  7 11  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  2  0  0  0  0
 10 12  1  0  0  0  0
 11 12  2  0  0  0  0
 13 16  1  0  0  0  0
 13 17  1  0  0  0  0
 13 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 14 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
17344

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.18
10 0.18
11 0.18
12 0.18
13 0.28
14 0.28
15 0.45
2 -0.18
3 -0.18
4 -0.36
5 -0.36
6 -0.53
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
000043C000000001

> <PUBCHEM_MMFF94_ENERGY>
56.6691

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18265894653142702537
11206711 2 18263926699307088709
12423570 1 18054522317331417618
12524768 44 18265898140666702954
13140716 1 18337671901780143728
13380535 220 18336551520890399964
13380535 76 18049154759505414762
14790565 3 17763765203857808368
16945 1 18193280920953452656
193761 8 18410573985172842529
20588541 1 18192997251322248306
20645476 183 17245018967530350910
20645477 70 17906442578732597823
21501502 16 18410573976851738384
22802520 49 18271251504052858910
2334 1 18409448093861105352
23402539 116 18268414901618724844
23419403 2 17184682339121686393
23526114 1 18411418401555023628
23552423 10 18334296439853588658
23559900 14 17763478601170279204
241688 4 18338234864618382352
2748010 2 18409728434945376768
7364860 26 18197781213593200672
81228 2 18194398896656099449

> <PUBCHEM_SHAPE_MULTIPOLES>
276.11
4.01
3.47
0.74
0.03
1.32
-0.08
-1.04
-0.64
-0.04
-0.38
0.04
-0.18
0.07

> <PUBCHEM_SHAPE_SELFOVERLAP>
550.095

> <PUBCHEM_SHAPE_VOLUME>
167.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008408: Trichlorosyringol

Structure for CHEM008408: Trichlorosyringol