Cannabis Compound Database: Showing structure for CDB005693 (3-Ethoxybenzaldehyde)

89908
  -OEChem-12282221393D

21 21  0     0  0  0  0  0  0999 V2000
    1.8690   -0.6095    0.4570 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0147   -1.9375   -0.0335 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6994    0.0549    0.2497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4993   -0.6529    0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6979    0.0282   -0.0484 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0516   -0.0289   -0.0911 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6998    1.4439    0.1224 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6976    1.4173   -0.1756 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4988    2.1252   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0365   -1.1313   -0.4174 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9481   -0.7095   -0.1372 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4818   -1.7354    0.2655 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8462    0.5143   -1.0221 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4908    0.6548    0.6437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6064    2.0352    0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6234    1.9625   -0.3401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4998    3.2074   -0.1828 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9617   -0.7202   -0.8310 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2780   -1.7104    0.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6062   -1.8314   -1.1413 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8625   -0.1157   -0.3060 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  2  0  0  0  0
  4  5  2  0  0  0  0
  4 12  1  0  0  0  0
  5  8  1  0  0  0  0
  5 11  1  0  0  0  0
  6 10  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  9  1  0  0  0  0
  7 15  1  0  0  0  0
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
 10 18  1  0  0  0  0
 10 19  1  0  0  0  0
 10 20  1  0  0  0  0
 11 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
89908

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
11
8
5
6
10
2
4
7
9

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
11 0.42
12 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
21 0.06
3 0.08
4 -0.15
5 0.09
6 0.28
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
00015F3400000001

> <PUBCHEM_MMFF94_ENERGY>
30.502

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11206711 2 18187919560670215437
12032990 46 18410858793038893626
12138202 97 18118112568245081773
12932764 1 17750232517721376176
13024252 1 17023479537849006353
14128692 85 18336267928526590653
14911166 2 18337097965796452701
161256 15 18267295607113581768
16945 1 18265040341261210721
20281407 28 18342177769324338938
20645477 70 17976809111097140711
20871998 184 18202281372819775246
20871998 22 18340204210260770481
21061003 4 16988840558140237538
22213442 358 18340204188886160772
23552423 10 18187364350168856776
23559900 14 18269265761074725314
2748010 2 18337936995968150621
3071541 250 18263935495220723653
7364860 26 18054226814991719384

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.45
1.91
0.65
4.22
0.45
-0.01
-3.32
-0.72
-1.08
-0.08
0.09
0
0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.541

> <PUBCHEM_SHAPE_VOLUME>
124.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005693 (3-Ethoxybenzaldehyde)

Structure for CDB005693 (3-Ethoxybenzaldehyde)