ContaminantDB: Showing structure for CHEM025693: (Z)-3-Hexenylbenzoate

5352601
  -OEChem-10012102343D

31 31  0     0  0  0  0  0  0999 V2000
    0.3716   -1.1854   -0.1976 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2052   -2.5010    0.8426 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6658   -1.7531   -0.6610 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3433   -2.2142   -0.0603 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2050   -0.5415    0.0459 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9770    1.8417    0.1479 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4306    0.6354   -0.5566 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7838   -0.3128    0.0927 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8658   -1.4615    0.2988 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    2.7007    0.7220 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1315   -0.5578   -0.0733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2607    0.9639    0.0742 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9940    0.5212   -0.2667 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1234    2.0430   -0.1191 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4901    1.8215   -0.2895 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4024   -2.5611   -0.5894 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5207   -1.5345   -1.7260 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0000   -3.1108   -0.5897 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4725   -2.4590    1.0012 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4354   -0.6515    1.1028 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6536    1.5377    0.9557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5764    2.4275   -0.5581 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1960    0.7515   -1.6117 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2800    3.5839    1.2146 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2739    2.1478    1.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1804    3.0434   -0.0648 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5354   -1.5658   -0.0607 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2032    1.1641    0.2177 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0581    0.3489   -0.4001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7316    3.0558   -0.1339 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1617    2.6617   -0.4394 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4 18  1  0  0  0  0
  4 19  1  0  0  0  0
  5  7  2  0  0  0  0
  5 20  1  0  0  0  0
  6  7  1  0  0  0  0
  6 10  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8  9  1  0  0  0  0
  8 11  2  0  0  0  0
  8 12  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 15  2  0  0  0  0
 13 29  1  0  0  0  0
 14 15  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5352601

> <PUBCHEM_CONFORMER_RMSD>
0.8

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
51
4
47
25
58
12
41
54
28
50
53
21
26
14
31
22
55
6
37
8
10
48
32
46
33
23
7
52
45
36
57
3
19
5
29
43
16
9
59
40
35
42
56
49
24
17
20
38
39
15
2
34
44
13
27
11
30
18

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
21
1 -0.43
11 -0.15
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
20 0.15
23 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
31 0.15
4 0.28
5 -0.29
6 0.14
7 -0.29
8 0.09
9 0.63

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 10 hydrophobe
1 2 acceptor
6 8 11 12 13 14 15 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0051AC9900000001

> <PUBCHEM_MMFF94_ENERGY>
25.4839

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18265338485364654436
10608611 8 18410295804620521294
11370993 70 18339917229505777624
122479 349 18408324397388685926
12403259 226 17973160634450844838
13897977 150 18411981372999235480
14026960 21 18410861000757461850
14250199 8 18271247097216128558
15536298 74 18341051822056733684
17802600 8 18336543811756335006
18186145 218 18197785392570103407
20304884 271 18410294718146834682
20449540 30 18272935999059111777
21524375 3 18334858260204614126
22096605 113 18413107238572707006
22749437 52 18410009957488753956
22959321 54 18410856559808607652
23227448 37 18342453789581794687
23557571 272 18191604135904697870
23559900 14 18268988687780577654
3187 122 17753326770816585857
351380 180 18411413986645173886
3524813 1 18189333472726342252
43658 37 18271235110147015052
5262128 65 17558285236520964774
526903 126 18410574002589802785
6333272 397 18335140864688879075
8050 44 18411134744945975116
9709674 26 18412549829269652478
9981440 41 18336258050508239306

> <PUBCHEM_SHAPE_MULTIPOLES>
296.95
7.82
3.1
0.75
1.24
0.27
0.02
4.17
-0.71
1.53
0.45
0.15
-0.03
0.9

> <PUBCHEM_SHAPE_SELFOVERLAP>
598.624

> <PUBCHEM_SHAPE_VOLUME>
173.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM025693: (Z)-3-Hexenylbenzoate

Structure for CHEM025693: (Z)-3-Hexenylbenzoate