ContaminantDB: Showing structure for CHEM007179: 2-PHENYL-4-PENTENAL

562563
  -OEChem-09042106453D

24 24  0     1  0  0  0  0  0999 V2000
    0.2021    2.8304   -0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0394    0.8521    0.4563 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.3173    0.2132    0.2215 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    0.0319   -0.1023 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3053    0.3663    1.1755 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5292   -0.5042   -0.9405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1089    2.2667   -0.0998 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3507   -1.3220    0.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5522   -0.2206    0.9596 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7762   -1.0910   -1.1562 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7876   -0.9491   -0.2062 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3454   -2.4738   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1899    0.9546    1.5407 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1930   -0.0364   -1.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1518    0.5755    0.1145 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1323    0.9336    2.0851 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2193   -0.6115   -1.7168 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0557    2.8001    0.0971 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4683   -1.3548    1.6187 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3401   -0.1092    1.6988 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9624   -1.6524   -2.0672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7591   -1.4044   -0.3751 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4488   -3.4193    0.3791 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2392   -2.4955   -1.2205 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  9  1  0  0  0  0
  5 16  1  0  0  0  0
  6 10  2  0  0  0  0
  6 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 12  2  0  0  0  0
  8 19  1  0  0  0  0
  9 11  2  0  0  0  0
  9 20  1  0  0  0  0
 10 11  1  0  0  0  0
 10 21  1  0  0  0  0
 11 22  1  0  0  0  0
 12 23  1  0  0  0  0
 12 24  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
562563

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
16
18
9
2
17
10
22
25
13
7
26
24
8
12
23
20
6
21
4
14
11
3
15
19
5

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.57
10 -0.15
11 -0.15
12 -0.3
16 0.15
17 0.15
18 0.06
19 0.15
2 0.2
20 0.15
21 0.15
22 0.15
23 0.15
24 0.15
3 -0.14
4 0.14
5 -0.15
6 -0.15
7 0.45
8 -0.29
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 12 hydrophobe
6 3 5 6 9 10 11 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0008958300000001

> <PUBCHEM_MMFF94_ENERGY>
26.2633

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12138202 97 17326338718803020350
12202030 40 17240773916328298435
12326174 3 17897427596574701088
12423570 1 14881808797355647829
15279307 12 17912651494628654487
16945 1 18337673143162685963
20361792 2 18410288077979838462
20379382 53 18189626101506033173
20645477 70 18191859235925236455
20711985 344 17901373498988138002
20871998 184 17837494055389711310
22445834 79 18202003247975915315
23552423 10 18198622335804251895
23598291 2 18200609093233567333
23728640 28 16822472087784349258
2748010 2 18267856195056068702
528862 383 18339360901974851034
81228 2 17974278829455494216

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
3.84
2.49
1.08
0.48
1.07
-0.01
-2.28
-0.45
-1.71
0.56
0.49
-0.03
-0.41

> <PUBCHEM_SHAPE_SELFOVERLAP>
491.517

> <PUBCHEM_SHAPE_VOLUME>
138.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM007179: 2-PHENYL-4-PENTENAL

Structure for CHEM007179: 2-PHENYL-4-PENTENAL