ContaminantDB: Showing structure for CHEM008407: 2,6-Dichlorosyringaldehyde

53476
  -OEChem-10091916413D

23 23  0     0  0  0  0  0  0999 V2000
    3.0388    0.5313    0.2068 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1603   -2.9261    0.1600 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7685   -0.4388    0.2508 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9053    2.5860    0.2919 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7966    2.1236    0.3122 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5838   -2.3686   -0.7662 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4191   -0.2345    0.2401 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4460    1.3010    0.2608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9298    1.0713    0.2714 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8433   -1.0808    0.1880 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3325    0.2250    0.2191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5325   -1.3107    0.1984 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7728   -2.2094    0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4222   -0.4993   -1.0140 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1067    3.2300   -0.9634 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6690   -2.9555    0.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7037    1.7777    0.3710 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3393    0.4587   -1.5370 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4812   -0.7099   -0.8413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0059   -1.2976   -1.6359 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1482    3.3878   -1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7732    2.6472   -1.6069 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5664    4.2046   -0.7778 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3  7  1  0  0  0  0
  3 14  1  0  0  0  0
  4  8  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 17  1  0  0  0  0
  6 13  2  0  0  0  0
  7  9  2  0  0  0  0
  7 12  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 10 13  1  0  0  0  0
 13 16  1  0  0  0  0
 14 18  1  0  0  0  0
 14 19  1  0  0  0  0
 14 20  1  0  0  0  0
 15 21  1  0  0  0  0
 15 22  1  0  0  0  0
 15 23  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
53476

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.18
10 0.09
11 0.18
12 0.18
13 0.42
14 0.28
15 0.28
16 0.06
17 0.45
2 -0.18
3 -0.36
4 -0.36
5 -0.53
6 -0.57
7 0.08
8 0.08
9 0.08

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_CONFORMER_ID>
0000D0E400000002

> <PUBCHEM_MMFF94_ENERGY>
65.1868

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

> <PUBCHEM_SHAPE_FINGERPRINT>
10967382 1 18411136982354820074
11206711 2 18049163267577197959
12423570 1 16600720401035006862
12524768 44 18413107251457901354
13140716 1 18050849110954683912
13380535 76 18266730458094654978
16945 1 18338804514704889451
193761 8 18122345949778333179
20588541 1 18410853304149732746
21501502 16 18269274552197469050
2334 1 18338797805981790896
23402539 116 18268973346109683334
23419403 2 14219598301459589011
23526114 1 18266457615959588908
23559900 14 18126296466100320660
241688 4 18194682557765869616
2748010 2 18266176132398231448
7364860 26 18342455997226535584
81228 2 17906452125790106488

> <PUBCHEM_SHAPE_MULTIPOLES>
288.96
4
3.59
0.81
1.11
1.04
-0.14
-0.98
-0.75
-1.09
-0.54
0.03
-0.12
0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
589.033

> <PUBCHEM_SHAPE_VOLUME>
171.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008407: 2,6-Dichlorosyringaldehyde

Structure for CHEM008407: 2,6-Dichlorosyringaldehyde