ContaminantDB: Showing structure for CHEM018065: 4-Chloro-3-nitrobenzaldehyde

85505
  -OEChem-10091913093D

16 16  0     0  0  0  0  0  0999 V2000
    2.2941   -2.0483   -0.0002 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.9178    2.2511   -0.0002 O   0  5  0  0  0  0  0  0  0  0  0  0
    3.0945    0.3979    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9839    0.3409   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9960    1.0005   -0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
    0.7941    0.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6218    0.2050    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4232    0.9186    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8127   -1.1573    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6032   -1.1897    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3859   -1.8708    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8913    0.9146    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4667    2.0056    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5245   -1.7662    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3891   -2.9580    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8434    2.0169    0.0006 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
  3  5  2  0  0  0  0
  4 12  2  0  0  0  0
  5  6  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  2  0  0  0  0
  7  8  2  0  0  0  0
  7 10  1  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 11  1  0  0  0  0
 10 11  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
M  CHG  2   2  -1   5   1
M  END
> <PUBCHEM_COMPOUND_CID>
85505

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.18
10 -0.15
11 -0.15
12 0.42
13 0.15
14 0.15
15 0.15
16 0.06
2 -0.52
3 -0.52
4 -0.57
5 0.91
6 0.13
7 0.09
8 -0.15
9 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 2 anion
1 3 acceptor
1 4 acceptor
6 6 7 8 9 10 11 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>
1

> <PUBCHEM_CONFORMER_ID>
00014E0100000001

> <PUBCHEM_MMFF94_ENERGY>
40.0962

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.453

> <PUBCHEM_SHAPE_FINGERPRINT>
11471102 20 18338230449845663013
13380535 21 18336840769889973331
13380535 76 18410571811966934955
13897977 150 18410290337174496373
14325111 11 18410573972762473377
14897335 6 18412819209518042215
15775835 57 18408327708750260636
161256 15 18262518061644764180
16945 1 18410575089047781958
18186145 218 18271249318130964901
193761 8 18338517567966782471
20645477 70 18339918200563772367
20871998 22 17910113512665099246
21040471 1 18338799025736724002
21501502 16 18410850001320154887
23235685 24 18410848876006775945
23402655 69 18341601578683128613
23552423 10 18336546118011620918
23559900 14 18271817878119160420
241688 4 17331968218084402635
2748010 2 18410299141704836151
5084963 1 18058161726805340179
528862 383 18335133155201464347
528886 8 18411132549959107146
53812653 166 18342172297572888264
63268167 104 18339646646212169241
7364860 26 18343018870139674746

> <PUBCHEM_SHAPE_MULTIPOLES>
226.24
4.67
2.12
0.59
2.5
0.05
0
-0.76
0
-1.43
0
0.01
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
470.111

> <PUBCHEM_SHAPE_VOLUME>
129.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM018065: 4-Chloro-3-nitrobenzaldehyde

Structure for CHEM018065: 4-Chloro-3-nitrobenzaldehyde