ContaminantDB: Showing structure for CHEM008404: 6-Chlorovanillin

29000
  -OEChem-10091916413D

19 19  0     0  0  0  0  0  0999 V2000
    2.6490   -1.9386    0.2385 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.3762    1.0365   -0.4361 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4089   -1.6998    0.0495 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7274    2.0180    0.4473 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2116    0.3471   -0.2807 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031    0.3312   -0.2080 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0039    1.0259   -0.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2281   -1.0263   -0.0371 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1868   -1.0422    0.0356 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0288   -1.7210    0.1211 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4490    1.0823   -0.3045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9656    1.5867    0.7405 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0085    2.0965   -0.5583 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0443   -2.7918    0.3114 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1766    0.7193   -1.0502 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2103    0.7952    1.4557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8892    2.0974    0.4544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2914    2.3152    1.2021 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2266   -2.6393    0.2228 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  8  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5  7  1  0  0  0  0
  5  8  2  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  6 11  1  0  0  0  0
  7 13  1  0  0  0  0
  8 10  1  0  0  0  0
  9 10  2  0  0  0  0
 10 14  1  0  0  0  0
 11 15  1  0  0  0  0
 12 16  1  0  0  0  0
 12 17  1  0  0  0  0
 12 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
29000

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 0.42
12 0.28
13 0.15
14 0.15
15 0.06
19 0.45
2 -0.36
3 -0.53
4 -0.57
5 0.08
6 0.09
7 -0.15
8 0.08
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 donor
1 4 acceptor
6 5 6 7 8 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
5

> <PUBCHEM_CONFORMER_ID>
0000714800000002

> <PUBCHEM_MMFF94_ENERGY>
43.8438

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
13380535 21 18336277785587103412
13380535 76 18409440414464796358
14614273 12 18116135843753848845
14648413 74 18410858720245969754
14897335 6 18410847768084561781
16945 1 18120650240844637550
193761 8 18409729577459567958
19973954 147 18410572890019349118
20510252 161 17981610677810921848
20511035 2 18335432248186855222
21040471 1 18335987553219601036
21501502 16 18410292514538526454
2334 1 18336546104957836014
23552423 10 18259987084762397158
23559900 14 18270695251056538388
2748010 2 18407479968026345942
53812653 166 18410858746321592108
68250623 7 18410857663446813487
7364860 26 18341611499693552582

> <PUBCHEM_SHAPE_MULTIPOLES>
231.22
4.33
2.34
0.71
0.82
0.08
0.03
-1
0.65
-0.8
0.26
0.09
-0.1
-0.21

> <PUBCHEM_SHAPE_SELFOVERLAP>
474.644

> <PUBCHEM_SHAPE_VOLUME>
134.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM008404: 6-Chlorovanillin

Structure for CHEM008404: 6-Chlorovanillin