Cannabis Compound Database: Showing structure for CDB005695 (2-Ethoxybenzaldehyde)

11950
  -OEChem-10071911223D

21 21  0     0  0  0  0  0  0999 V2000
    1.5481    0.1791    0.5692 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -2.9537   -0.0587 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2383    0.4306    0.2893 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6600   -0.6133    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5166    0.7102   -0.3327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2002    1.7532    0.2259 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9968   -0.3345   -0.2164 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5370    2.0320   -0.0585 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4353    0.9882   -0.2797 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7333   -0.1905   -0.3361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2234   -2.0012    0.1295 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1129    0.7740   -1.3508 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7991    1.7151   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4854    2.5772    0.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7163   -1.1299   -0.3925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8790    3.0618   -0.1057 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4762    1.2055   -0.5007 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5034    0.1948   -1.0101 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1548   -0.2736    0.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4617   -1.2033   -0.6518 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8392   -2.1877    0.3564 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  2  0  0  0  0
  4 11  1  0  0  0  0
  5 10  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  8  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>
11950

> <PUBCHEM_CONFORMER_RMSD>
0.6

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.36
11 0.42
14 0.15
15 0.15
16 0.15
17 0.15
2 -0.57
21 0.06
3 0.08
4 0.09
5 0.28
6 -0.15
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 6 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>
00002EAE00000001

> <PUBCHEM_MMFF94_ENERGY>
32.0928

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12716758 59 18412541028981675320
13024252 1 14634871959048668109
161256 15 17473827706647779721
16945 1 18338226158730287553
193761 8 17761772167074828377
20645476 183 18040725753100914534
20871998 184 18200037385710097238
20871998 22 17690281937879196050
21040471 1 18338786849530885241
23402539 116 18341884199529760548
23552423 10 17834671596114019469
23559900 14 18343863304477282448
241688 4 16032948998773263675
2748010 2 18265897964667645007
528862 383 17901100828467660755
81228 2 18193550297075778091

> <PUBCHEM_SHAPE_MULTIPOLES>
214.64
4.01
2.47
0.67
4.2
1.69
0
-1.03
0.73
-1.25
-0.03
0.06
-0.05
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
439.965

> <PUBCHEM_SHAPE_VOLUME>
124.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CDB005695 (2-Ethoxybenzaldehyde)

Structure for CDB005695 (2-Ethoxybenzaldehyde)