ContaminantDB: Showing structure for CHEM044984: 2-bromo-5-hydroxy-4-methoxybenzaldehyde

616068
  -OEChem-10101916053D

19 19  0     0  0  0  0  0  0999 V2000
   -2.0540    2.5669   -0.0876 Br  0  0  0  0  0  0  0  0  0  0  0  0
    2.7391    0.5228   -0.2490 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7996   -2.0928   -0.2578 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3048   -1.1976    0.7763 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.4014    0.2678   -0.2151 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9299   -1.0450   -0.2190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3428   -0.2292   -0.1443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4422   -1.2935   -0.1836 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5007    1.3322   -0.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8715    1.0837   -0.1404 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7661   -0.5430   -0.1085 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4107    0.6278    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8012   -2.3203   -0.1884 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8801    2.3516   -0.1738 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3669   -0.0947   -0.9185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4740    0.7935    0.8110 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3002   -0.2946    1.5839 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0225    1.4774    1.5754 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7046   -1.7415   -0.3191 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2  5  1  0  0  0  0
  2 12  1  0  0  0  0
  3  6  1  0  0  0  0
  3 19  1  0  0  0  0
  4 11  2  0  0  0  0
  5  6  2  0  0  0  0
  5  9  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 11  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 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>
616068

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.11
10 0.11
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 0.08
7 0.09
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 hydrophobe
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>
3

> <PUBCHEM_CONFORMER_ID>
0009668400000002

> <PUBCHEM_MMFF94_ENERGY>
44.1917

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.371

> <PUBCHEM_SHAPE_FINGERPRINT>
10219947 1 18338516468433542531
10857977 72 18337106864625421611
11680986 33 18124591981730365206
12932764 1 17775560940339839812
13140716 1 18050848020027728739
13380535 21 18267878172150826532
13380535 76 18194390105074601517
14648413 74 18053663573054076038
15219456 202 18270960133577012678
161256 15 18270975560988997758
16945 1 18339642342570529581
193761 8 18194684769705668775
19973954 147 18338519616686794613
20201158 50 18261673770133210651
20510252 161 18343301491809720600
20511035 2 18125435315543482652
21040471 1 18266460910379151980
21501502 16 18266739082356947013
22344851 341 18191864526664964906
2334 1 18339081484276730861
23402539 116 18339908424516450231
23402655 69 18268974424879730805
23552423 10 18188498951647721318
23559900 14 17765723417287935638
2748010 2 18267869388905484357
53812653 166 18272926103064370528
53812653 8 18263938785424167892
81228 2 18261119530531864129

> <PUBCHEM_SHAPE_MULTIPOLES>
235.29
4.64
2.27
0.76
1.03
0.54
0.1
0.25
1.14
-1.09
-0.03
0.11
0.03
0.54

> <PUBCHEM_SHAPE_SELFOVERLAP>
477.328

> <PUBCHEM_SHAPE_VOLUME>
141.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044984: 2-bromo-5-hydroxy-4-methoxybenzaldehyde

Structure for CHEM044984: 2-bromo-5-hydroxy-4-methoxybenzaldehyde