ContaminantDB: Showing structure for CHEM044858: (E)-3-(2-chlorophenyl)-2-(4-fluorophenyl)propenal

49817780
  -OEChem-10101916013D

28 29  0     0  0  0  0  0  0999 V2000
    2.0553   -0.7487    2.4305 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.5309    2.8660    0.2699 F   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1939   -3.2394   -0.2037 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1854   -0.5122   -0.0983 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3596   -1.7026   -0.2267 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8448   -0.5044   -0.2863 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9940   -1.7029   -0.3219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6667    0.1306   -1.2389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4965   -0.0137    1.1667 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3686    0.0004    0.9038 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1235    0.1315   -1.4961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4587    1.2720   -1.1145 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2885    1.1277    1.2913 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1709    1.1413    0.8841 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9256    1.2725   -1.5157 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7696    1.7706    0.1506 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4494    1.7774   -0.3257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9822   -3.0661   -0.2691 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5499   -2.6331   -0.4194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4336   -0.2457   -2.2322 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1361   -0.5059    2.0665 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7246   -0.2480   -2.4340 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8336    1.7728   -2.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5321    1.5153    2.2761 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5871    1.5481    1.8023 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1424    1.7679   -2.4576 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0739    2.6658   -0.3412 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2863   -3.9168   -0.3640 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  2 16  1  0  0  0  0
  3 18  2  0  0  0  0
  4  5  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  2  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  2  0  0  0  0
  7 19  1  0  0  0  0
  8 12  1  0  0  0  0
  8 20  1  0  0  0  0
  9 13  2  0  0  0  0
  9 21  1  0  0  0  0
 10 14  2  0  0  0  0
 11 15  1  0  0  0  0
 11 22  1  0  0  0  0
 12 16  2  0  0  0  0
 12 23  1  0  0  0  0
 13 16  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 25  1  0  0  0  0
 15 17  2  0  0  0  0
 15 26  1  0  0  0  0
 17 27  1  0  0  0  0
 18 28  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
49817780

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
9
5
11
8
3
10
12
7
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
28
1 -0.18
10 0.18
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 0.19
17 -0.15
18 0.5
19 0.15
2 -0.19
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
25 0.15
26 0.15
27 0.15
28 0.06
3 -0.57
4 0.03
5 -0.01
6 0.03
7 -0.18
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 3 acceptor
6 4 8 9 12 13 16 rings
6 6 10 11 14 15 17 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
18

> <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>
02F828B400000001

> <PUBCHEM_MMFF94_ENERGY>
51.0278

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10165383 225 17909875068690952748
11221954 11 17272543244029934064
11640471 11 18260536849224118512
11725454 13 16590526996501462525
12173636 292 18412829075379798181
12788726 201 18191859231397959227
128993 33 18188506738645247804
13583140 156 17240476992575587833
13693222 7 18334857238207749308
13764800 53 18270971248699310171
13965767 371 18188762834697318012
14787075 74 16094326624270423142
15775835 57 18260265287079549164
16945 1 18268152135298366727
17357779 13 17628911532813359455
17357990 137 18263637381772602552
18981168 100 18271535246751300194
19765921 60 17987221253987812281
20510252 161 18124314071529186910
20600515 1 17479176817795779938
21475661 188 17246669261775693589
21524375 3 18261959552692905395
22802520 49 17488486185595674044
23419403 2 11877075738883041571
23557571 272 18053946435558496030
23558518 356 18335135405886361402
350125 39 18339655480976448806
3797600 57 17389702787759195256
474 4 18123467185815019873
5262128 65 14979950359179533952
549884 4 17202772496770227776
6442390 28 18199209363687414515
6992083 37 17899103110762068522
7808743 9 18338528550588788988
81228 2 18123203551810820299
9981440 41 17344030148841868386

> <PUBCHEM_SHAPE_MULTIPOLES>
359.16
5.62
2.97
1.69
1.17
1.42
-0.57
-4
-0.12
-2.62
0.28
0.9
-0.11
-0.84

> <PUBCHEM_SHAPE_SELFOVERLAP>
766.205

> <PUBCHEM_SHAPE_VOLUME>
200

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM044858: (E)-3-(2-chlorophenyl)-2-(4-fluorophenyl)propenal

Structure for CHEM044858: (E)-3-(2-chlorophenyl)-2-(4-fluorophenyl)propenal