SynCED: Showing structure for CHEM019423: trans-2-Methoxycinnamaldehyde

641298
  -OEChem-09042105413D

22 22  0     0  0  0  0  0  0999 V2000
   -1.0848    1.9741   -0.4553 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5555   -0.3759    0.3015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2673   -0.2731   -0.2140 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3148    0.6479   -0.2373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5314   -1.6241    0.0115 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6263    0.2176   -0.0350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8429   -2.0541    0.2138 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8903   -1.1333    0.1906 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1107    0.1508   -0.4224 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1974   -0.4316    0.1250 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8428    2.7858    0.6915 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5369    0.1158   -0.1697 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2558   -2.3735    0.0194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4478    0.9288   -0.0528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0494   -3.1064    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9115   -1.4684    0.3469 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2448    1.0157   -1.0688 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1482   -1.2825    0.7940 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0275    2.4265    1.2493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7237    2.8005    1.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6426    3.8060    0.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5704    0.9913   -0.8392 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  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  8  2  0  0  0  0
  7 15  1  0  0  0  0
  8 16  1  0  0  0  0
  9 10  2  0  0  0  0
  9 17  1  0  0  0  0
 10 12  1  0  0  0  0
 10 18  1  0  0  0  0
 11 19  1  0  0  0  0
 11 20  1  0  0  0  0
 11 21  1  0  0  0  0
 12 22  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
641298

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
6
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.36
10 -0.14
11 0.28
12 0.5
13 0.15
14 0.15
15 0.15
16 0.15
17 0.15
18 0.15
2 -0.57
22 0.06
3 0.03
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009C91200000001

> <PUBCHEM_MMFF94_ENERGY>
40.3186

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11680986 33 17905885139095142275
13024252 1 15646772288726334495
14614273 12 18116711816238113109
16945 1 18337118894892257623
17846911 113 18412261705630586001
193761 8 17833834867944857367
20510252 161 18341895143169747104
20871998 184 18343304785769925351
21029758 11 18341606079507966181
21524375 3 17552630353414040377
21650355 55 18338510953817042306
2297311 6 18341628031238810126
2306618 200 17968082084879075796
23402539 116 18272926133603719967
23552423 10 17470456600029125079
23559900 14 18412256234522635552
2748010 2 18195239142831017501
3312278 4 18259984894139237138
43471831 8 18188487978154616402
5493415 88 18119250811972452219
7364860 26 17693098873932050345
75552 356 18408042922332587766
81228 2 18338533957551051361

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
5.47
2.31
0.7
7.29
1.47
0.01
-1.57
0.44
-1.7
0.41
-0.03
0.11
0.02

> <PUBCHEM_SHAPE_SELFOVERLAP>
483.618

> <PUBCHEM_SHAPE_VOLUME>
135.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D SDF PDB SMILES InChI

Showing structure for CHEM019423: trans-2-Methoxycinnamaldehyde

Structure for CHEM019423: trans-2-Methoxycinnamaldehyde